Entering Link 1 = C:\G09W\l1.exe PID= 3380. 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. 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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 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 23-Oct-2012 ****************************************** %mem=250MB %chk=H:\3rdyearlab\Module 3\react_anti2_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; -------------------- 1,5 pentadiene anti2 -------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.5603 0.21215 0.4901 C 0.5603 -0.21215 -0.4901 H -0.2436 -0.05323 1.50924 H -0.67351 1.30408 0.47003 H 0.67351 -1.30408 -0.47003 H 0.2436 0.05323 -1.50924 C -1.87946 -0.44105 0.18057 H -1.89033 -1.53193 0.22554 C 1.87946 0.44105 -0.18057 H 1.89033 1.53193 -0.22554 C -2.99918 0.20317 -0.15033 C 2.99918 -0.20317 0.15033 H -3.9224 -0.32655 -0.3701 H -3.03687 1.28939 -0.20996 H 3.03687 -1.28939 0.20996 H 3.9224 0.32655 0.3701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560300 0.212145 0.490102 2 6 0 0.560300 -0.212145 -0.490102 3 1 0 -0.243598 -0.053228 1.509237 4 1 0 -0.673513 1.304075 0.470028 5 1 0 0.673513 -1.304075 -0.470028 6 1 0 0.243598 0.053228 -1.509237 7 6 0 -1.879457 -0.441046 0.180569 8 1 0 -1.890330 -1.531933 0.225539 9 6 0 1.879457 0.441046 -0.180569 10 1 0 1.890330 1.531933 -0.225539 11 6 0 -2.999176 0.203169 -0.150326 12 6 0 2.999176 -0.203169 0.150326 13 1 0 -3.922396 -0.326548 -0.370099 14 1 0 -3.036872 1.289387 -0.209964 15 1 0 3.036872 -1.289387 0.209964 16 1 0 3.922396 0.326548 0.370099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548084 0.000000 3 H 1.099709 2.160755 0.000000 4 H 1.097967 2.177859 1.762684 0.000000 5 H 2.177859 1.097967 2.514598 3.082310 0.000000 6 H 2.160755 1.099709 3.059392 2.514598 1.762684 7 C 1.504209 2.540592 2.142848 2.140919 2.772320 8 H 2.209249 2.873946 2.558549 3.095700 2.666275 9 C 2.540592 1.504209 2.758100 2.772320 2.140919 10 H 2.873946 2.209249 3.174246 2.666275 3.095700 11 C 2.521576 3.599695 3.226933 2.646798 3.982793 12 C 3.599695 2.521576 3.519191 3.982793 2.646798 13 H 3.511954 4.485760 4.140067 3.730949 4.699779 14 H 2.789974 3.908033 3.544100 2.459282 4.534384 15 H 3.908033 2.789974 3.738675 4.534384 2.459282 16 H 4.485760 3.511954 4.335593 4.699779 3.730949 6 7 8 9 10 6 H 0.000000 7 C 2.758100 0.000000 8 H 3.174246 1.091868 0.000000 9 C 2.142848 3.877879 4.274209 0.000000 10 H 2.558549 4.274209 4.887140 1.091868 0.000000 11 C 3.519191 1.333519 2.093178 4.884523 5.067399 12 C 3.226933 4.884523 5.067399 1.333519 2.093178 13 H 4.335593 2.118948 2.436602 5.855478 6.104312 14 H 3.738675 2.118142 3.076373 4.989072 4.933192 15 H 3.544100 4.989072 4.933192 2.118142 3.076373 16 H 4.140067 5.855478 6.104312 2.118948 2.436602 11 12 13 14 15 11 C 0.000000 12 C 6.019612 0.000000 13 H 1.086846 6.942205 0.000000 14 H 1.088508 6.228275 1.849606 0.000000 15 H 6.228275 1.088508 7.049464 6.611867 0.000000 16 H 6.942205 1.086846 7.906654 7.049464 1.849606 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 -0.560300 0.212145 0.490102 2 6 0 0.560300 -0.212145 -0.490102 3 1 0 -0.243598 -0.053228 1.509237 4 1 0 -0.673513 1.304075 0.470028 5 1 0 0.673513 -1.304075 -0.470028 6 1 0 0.243598 0.053228 -1.509237 7 6 0 -1.879457 -0.441046 0.180569 8 1 0 -1.890330 -1.531933 0.225539 9 6 0 1.879457 0.441046 -0.180569 10 1 0 1.890330 1.531933 -0.225539 11 6 0 -2.999176 0.203169 -0.150326 12 6 0 2.999176 -0.203169 0.150326 13 1 0 -3.922396 -0.326548 -0.370099 14 1 0 -3.036872 1.289387 -0.209964 15 1 0 3.036872 -1.289387 0.209964 16 1 0 3.922396 0.326548 0.370099 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2772900 1.3347683 1.3143444 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 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 211.4859079459 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 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=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611710350 A.U. after 13 cycles Convg = 0.2419D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463325. 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 5.72D+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= 1.23D+01 8.83D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 8.03D-01 1.67D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.56D-03 1.14D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.19D-05 7.75D-04. 20 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.43D-08 2.89D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 7.13D-11 9.62D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 9.76D-14 4.51D-08. Inverted reduced A of dimension 161 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 (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 -- -10.18735 -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 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37742 0.48794 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53184 0.54845 0.58048 0.60560 0.60760 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67848 0.68781 0.70383 Alpha virt. eigenvalues -- 0.74651 0.76287 0.79367 0.83501 0.84898 Alpha virt. eigenvalues -- 0.86694 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95924 0.96570 0.99380 1.10445 Alpha virt. eigenvalues -- 1.17506 1.18920 1.30453 1.30960 1.33667 Alpha virt. eigenvalues -- 1.37832 1.47344 1.48766 1.60933 1.62171 Alpha virt. eigenvalues -- 1.67715 1.71123 1.75447 1.85542 1.90208 Alpha virt. eigenvalues -- 1.91168 1.94121 1.98934 1.99918 2.01713 Alpha virt. eigenvalues -- 2.08914 2.13631 2.20150 2.23356 2.25379 Alpha virt. eigenvalues -- 2.34890 2.35739 2.41823 2.46360 2.51944 Alpha virt. eigenvalues -- 2.59878 2.61720 2.78459 2.78807 2.85127 Alpha virt. eigenvalues -- 2.93622 4.10563 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39383 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054532 0.351928 0.363104 0.367802 -0.038447 -0.044004 2 C 0.351928 5.054532 -0.044004 -0.038447 0.367802 0.363104 3 H 0.363104 -0.044004 0.596271 -0.035495 -0.004591 0.006301 4 H 0.367802 -0.038447 -0.035495 0.597703 0.005350 -0.004591 5 H -0.038447 0.367802 -0.004591 0.005350 0.597703 -0.035495 6 H -0.044004 0.363104 0.006301 -0.004591 -0.035495 0.596271 7 C 0.388361 -0.041030 -0.032391 -0.037947 -0.002065 0.000502 8 H -0.056899 -0.002107 -0.001951 0.005400 0.004042 -0.000168 9 C -0.041030 0.388361 0.000502 -0.002065 -0.037947 -0.032391 10 H -0.002107 -0.056899 -0.000168 0.004042 0.005400 -0.001951 11 C -0.032343 -0.001595 0.000816 -0.006775 0.000082 0.001651 12 C -0.001595 -0.032343 0.001651 0.000082 -0.006775 0.000816 13 H 0.004904 -0.000103 -0.000207 0.000054 0.000005 -0.000051 14 H -0.012413 0.000191 0.000154 0.007093 0.000020 0.000066 15 H 0.000191 -0.012413 0.000066 0.000020 0.007093 0.000154 16 H -0.000103 0.004904 -0.000051 0.000005 0.000054 -0.000207 7 8 9 10 11 12 1 C 0.388361 -0.056899 -0.041030 -0.002107 -0.032343 -0.001595 2 C -0.041030 -0.002107 0.388361 -0.056899 -0.001595 -0.032343 3 H -0.032391 -0.001951 0.000502 -0.000168 0.000816 0.001651 4 H -0.037947 0.005400 -0.002065 0.004042 -0.006775 0.000082 5 H -0.002065 0.004042 -0.037947 0.005400 0.000082 -0.006775 6 H 0.000502 -0.000168 -0.032391 -0.001951 0.001651 0.000816 7 C 4.770391 0.367101 0.003959 0.000030 0.684987 -0.000045 8 H 0.367101 0.610143 0.000030 0.000006 -0.047489 0.000000 9 C 0.003959 0.000030 4.770391 0.367101 -0.000045 0.684987 10 H 0.000030 0.000006 0.367101 0.610143 0.000000 -0.047489 11 C 0.684987 -0.047489 -0.000045 0.000000 5.007050 -0.000001 12 C -0.000045 0.000000 0.684987 -0.047489 -0.000001 5.007050 13 H -0.024702 -0.008201 0.000002 0.000000 0.365379 0.000000 14 H -0.035268 0.006120 -0.000008 0.000000 0.368717 0.000000 15 H -0.000008 0.000000 -0.035268 0.006120 0.000000 0.368717 16 H 0.000002 0.000000 -0.024702 -0.008201 0.000000 0.365379 13 14 15 16 1 C 0.004904 -0.012413 0.000191 -0.000103 2 C -0.000103 0.000191 -0.012413 0.004904 3 H -0.000207 0.000154 0.000066 -0.000051 4 H 0.000054 0.007093 0.000020 0.000005 5 H 0.000005 0.000020 0.007093 0.000054 6 H -0.000051 0.000066 0.000154 -0.000207 7 C -0.024702 -0.035268 -0.000008 0.000002 8 H -0.008201 0.006120 0.000000 0.000000 9 C 0.000002 -0.000008 -0.035268 -0.024702 10 H 0.000000 0.000000 0.006120 -0.008201 11 C 0.365379 0.368717 0.000000 0.000000 12 C 0.000000 0.000000 0.368717 0.365379 13 H 0.568439 -0.043773 0.000000 0.000000 14 H -0.043773 0.574892 0.000000 0.000000 15 H 0.000000 0.000000 0.574892 -0.043773 16 H 0.000000 0.000000 -0.043773 0.568439 Mulliken atomic charges: 1 1 C -0.301883 2 C -0.301883 3 H 0.149994 4 H 0.137768 5 H 0.137768 6 H 0.149994 7 C -0.041879 8 H 0.123972 9 C -0.041879 10 H 0.123972 11 C -0.340435 12 C -0.340435 13 H 0.138254 14 H 0.134209 15 H 0.134209 16 H 0.138254 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014121 2 C -0.014121 7 C 0.082093 9 C 0.082093 11 C -0.067972 12 C -0.067972 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.103726 2 C 0.103726 3 H -0.043794 4 H -0.041179 5 H -0.041179 6 H -0.043794 7 C 0.069917 8 H -0.013614 9 C 0.069917 10 H -0.013614 11 C -0.106843 12 C -0.106843 13 H 0.013840 14 H 0.017947 15 H 0.017947 16 H 0.013840 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018753 2 C 0.018753 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.056303 8 H 0.000000 9 C 0.056303 10 H 0.000000 11 C -0.075056 12 C -0.075056 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.2724 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3820 YY= -35.8018 ZZ= -40.5344 XY= 0.1567 XZ= 1.1432 YZ= -0.4382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1426 YY= 2.4376 ZZ= -2.2950 XY= 0.1567 XZ= 1.1432 YZ= -0.4382 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5352 YYYY= -100.4546 ZZZZ= -83.7475 XXXY= 8.2919 XXXZ= 27.3125 YYYX= -1.1986 YYYZ= -0.9522 ZZZX= -0.3393 ZZZY= -0.9001 XXYY= -187.1081 XXZZ= -215.9069 YYZZ= -33.4083 XXYZ= -0.2015 YYXZ= 0.4446 ZZXY= 0.0973 N-N= 2.114859079459D+02 E-N=-9.649383924743D+02 KE= 2.322230913401D+02 Symmetry AG KE= 1.176806938309D+02 Symmetry AU KE= 1.145423975092D+02 Exact polarizability: 93.187 -7.739 58.616 10.108 -2.603 38.076 Approx polarizability: 117.304 -18.328 87.031 17.278 -6.650 54.751 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 --- -9.4811 -0.0008 -0.0006 -0.0004 3.7708 13.0299 Low frequencies --- 74.2867 80.9997 121.4188 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 -- 74.2867 80.9997 121.4121 Red. masses -- 2.7380 2.6591 2.4735 Frc consts -- 0.0089 0.0103 0.0215 IR Inten -- 0.0199 0.1169 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.13 -0.01 0.18 -0.06 0.06 -0.08 0.11 2 6 -0.04 0.01 0.13 -0.01 0.18 -0.06 -0.06 0.08 -0.11 3 1 -0.05 0.03 0.14 0.05 0.30 -0.05 0.19 -0.25 0.02 4 1 -0.04 0.01 0.11 -0.11 0.17 -0.16 0.06 -0.08 0.29 5 1 -0.04 0.01 0.11 -0.11 0.17 -0.16 -0.06 0.08 -0.29 6 1 -0.05 0.03 0.14 0.05 0.30 -0.05 -0.19 0.25 -0.02 7 6 -0.02 0.00 0.10 0.05 0.00 0.05 0.03 -0.03 0.13 8 1 -0.07 0.01 0.31 0.19 0.01 0.17 -0.06 -0.02 0.29 9 6 -0.02 0.00 0.10 0.05 0.00 0.05 -0.03 0.03 -0.13 10 1 -0.07 0.01 0.31 0.19 0.01 0.17 0.06 0.02 -0.29 11 6 0.06 -0.02 -0.22 -0.04 -0.18 0.02 0.13 0.01 -0.10 12 6 0.06 -0.02 -0.22 -0.04 -0.18 0.02 -0.13 -0.01 0.10 13 1 0.07 -0.03 -0.26 0.02 -0.32 0.11 0.11 0.06 -0.13 14 1 0.11 -0.03 -0.44 -0.18 -0.19 -0.11 0.23 0.01 -0.27 15 1 0.11 -0.03 -0.44 -0.18 -0.19 -0.11 -0.23 -0.01 0.27 16 1 0.07 -0.03 -0.26 0.02 -0.32 0.11 -0.11 -0.06 0.13 4 5 6 AU AG AG Frequencies -- 220.6684 348.8485 394.4866 Red. masses -- 1.7640 2.4938 1.9818 Frc consts -- 0.0506 0.1788 0.1817 IR Inten -- 0.1575 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.13 0.07 0.09 0.00 0.06 0.04 0.07 2 6 -0.02 0.04 0.13 -0.07 -0.09 0.00 -0.06 -0.04 -0.07 3 1 -0.10 -0.04 0.13 0.11 0.22 0.02 0.09 -0.17 0.01 4 1 -0.03 0.04 0.20 0.06 0.08 -0.16 0.23 0.06 0.23 5 1 -0.03 0.04 0.20 -0.06 -0.08 0.16 -0.23 -0.06 -0.23 6 1 -0.10 -0.04 0.13 -0.11 -0.22 -0.02 -0.09 0.17 -0.01 7 6 0.04 0.01 -0.10 0.17 0.01 -0.04 0.02 0.15 0.01 8 1 0.17 0.00 -0.41 0.30 0.00 -0.29 0.12 0.14 -0.10 9 6 0.04 0.01 -0.10 -0.17 -0.01 0.04 -0.02 -0.15 -0.01 10 1 0.17 0.00 -0.41 -0.30 0.00 0.29 -0.12 -0.14 0.10 11 6 -0.01 -0.05 -0.03 0.16 0.00 0.02 -0.08 -0.05 -0.03 12 6 -0.01 -0.05 -0.03 -0.16 0.00 -0.02 0.08 0.05 0.03 13 1 0.08 -0.12 -0.26 0.21 -0.01 -0.18 0.08 -0.30 -0.12 14 1 -0.17 -0.03 0.27 0.11 0.01 0.28 -0.38 -0.06 0.01 15 1 -0.17 -0.03 0.27 -0.11 -0.01 -0.28 0.38 0.06 -0.01 16 1 0.08 -0.12 -0.26 -0.21 0.01 0.18 -0.08 0.30 0.12 7 8 9 AU AG AU Frequencies -- 462.2718 625.6956 669.5184 Red. masses -- 1.9605 1.5557 1.4847 Frc consts -- 0.2468 0.3588 0.3921 IR Inten -- 2.8984 0.0000 20.0043 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 0.01 0.03 -0.01 -0.04 -0.03 0.03 0.05 2 6 0.10 -0.06 0.01 -0.03 0.01 0.04 -0.03 0.03 0.05 3 1 0.06 -0.28 -0.03 -0.09 -0.19 -0.05 -0.18 -0.13 0.05 4 1 0.30 -0.04 0.19 0.11 0.00 0.11 -0.06 0.03 0.19 5 1 0.30 -0.04 0.19 -0.11 0.00 -0.11 -0.06 0.03 0.19 6 1 0.06 -0.28 -0.03 0.09 0.19 0.05 -0.18 -0.13 0.05 7 6 0.00 0.13 0.00 0.08 0.03 -0.11 0.04 -0.02 -0.12 8 1 -0.04 0.13 0.09 0.03 0.05 0.23 -0.01 0.00 0.21 9 6 0.00 0.13 0.00 -0.08 -0.03 0.11 0.04 -0.02 -0.12 10 1 -0.04 0.13 0.09 -0.03 -0.05 -0.23 -0.01 0.00 0.21 11 6 -0.10 -0.03 -0.02 0.03 -0.01 0.03 0.01 -0.01 0.02 12 6 -0.10 -0.03 -0.02 -0.03 0.01 -0.03 0.01 -0.01 0.02 13 1 0.00 -0.26 0.11 -0.05 -0.05 0.49 -0.13 0.05 0.47 14 1 -0.33 -0.04 -0.18 0.06 -0.03 -0.31 0.14 -0.02 -0.28 15 1 -0.33 -0.04 -0.18 -0.06 0.03 0.31 0.14 -0.02 -0.28 16 1 0.00 -0.26 0.11 0.05 0.05 -0.49 -0.13 0.05 0.47 10 11 12 AU AU AG Frequencies -- 788.3933 938.1556 938.4374 Red. masses -- 1.2171 1.9923 1.3476 Frc consts -- 0.4457 1.0331 0.6993 IR Inten -- 4.0246 12.7584 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.06 0.13 0.06 0.04 -0.01 -0.03 -0.02 2 6 -0.04 0.05 -0.06 0.13 0.06 0.04 0.01 0.03 0.02 3 1 0.16 -0.40 -0.23 0.15 0.07 0.04 -0.02 0.00 -0.01 4 1 -0.05 0.06 0.45 0.17 0.07 0.04 -0.05 -0.03 -0.03 5 1 -0.05 0.06 0.45 0.17 0.07 0.04 0.05 0.03 0.03 6 1 0.16 -0.40 -0.23 0.15 0.07 0.04 0.02 0.00 0.01 7 6 -0.01 -0.01 0.04 -0.06 -0.06 -0.04 0.02 0.01 -0.03 8 1 0.09 -0.01 0.00 0.04 -0.06 0.02 -0.05 0.01 0.00 9 6 -0.01 -0.01 0.04 -0.06 -0.06 -0.04 -0.02 -0.01 0.03 10 1 0.09 -0.01 0.00 0.04 -0.06 0.02 0.05 -0.01 0.00 11 6 0.02 -0.01 0.00 -0.11 -0.03 0.03 -0.01 0.02 0.11 12 6 0.02 -0.01 0.00 -0.11 -0.03 0.03 0.01 -0.02 -0.11 13 1 0.00 0.06 -0.10 -0.24 0.32 -0.30 0.20 -0.11 -0.46 14 1 0.10 -0.01 0.05 0.32 -0.02 -0.17 0.03 -0.01 -0.46 15 1 0.10 -0.01 0.05 0.32 -0.02 -0.17 -0.03 0.01 0.46 16 1 0.00 0.06 -0.10 -0.24 0.32 -0.30 -0.20 0.11 0.46 13 14 15 AU AG AG Frequencies -- 939.9576 941.3945 1002.2007 Red. masses -- 1.4282 1.4210 1.8522 Frc consts -- 0.7434 0.7420 1.0961 IR Inten -- 60.9033 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.01 0.00 -0.10 -0.04 0.15 -0.02 0.08 2 6 -0.05 -0.02 -0.01 0.00 0.10 0.04 -0.15 0.02 -0.08 3 1 -0.07 -0.02 -0.01 0.04 0.11 0.00 0.38 0.31 0.09 4 1 -0.06 -0.03 -0.02 -0.19 -0.12 -0.18 0.03 -0.04 -0.22 5 1 -0.06 -0.03 -0.02 0.19 0.12 0.18 -0.03 0.04 0.22 6 1 -0.07 -0.02 -0.01 -0.04 -0.11 0.00 -0.38 -0.31 -0.09 7 6 0.03 0.02 -0.03 0.02 0.02 0.03 -0.02 -0.05 -0.06 8 1 -0.02 0.02 0.01 -0.23 0.02 -0.07 -0.14 -0.05 -0.21 9 6 0.03 0.02 -0.03 -0.02 -0.02 -0.03 0.02 0.05 0.06 10 1 -0.02 0.02 0.01 0.23 -0.02 0.07 0.14 0.05 0.21 11 6 0.01 0.02 0.12 0.06 0.05 -0.02 -0.06 0.01 0.00 12 6 0.01 0.02 0.12 -0.06 -0.05 0.02 0.06 -0.01 0.00 13 1 0.23 -0.14 -0.42 0.21 -0.31 0.18 -0.14 0.08 0.15 14 1 0.02 -0.02 -0.47 -0.38 0.03 0.06 0.02 0.00 -0.24 15 1 0.02 -0.02 -0.47 0.38 -0.03 -0.06 -0.02 0.00 0.24 16 1 0.23 -0.14 -0.42 -0.21 0.31 -0.18 0.14 -0.08 -0.15 16 17 18 AG AU AG Frequencies -- 1033.8610 1035.8373 1042.5851 Red. masses -- 2.5002 1.0877 1.3194 Frc consts -- 1.5746 0.6876 0.8450 IR Inten -- 0.0000 19.7093 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.07 0.20 0.01 0.00 0.01 0.00 -0.01 -0.07 2 6 0.15 -0.07 -0.20 0.01 0.00 0.01 0.00 0.01 0.07 3 1 -0.15 0.17 0.23 0.11 0.05 -0.01 -0.03 -0.09 -0.08 4 1 -0.35 0.04 0.11 -0.08 -0.01 0.03 0.05 0.00 0.06 5 1 0.35 -0.04 -0.11 -0.08 -0.01 0.03 -0.05 0.00 -0.06 6 1 0.15 -0.17 -0.23 0.11 0.05 -0.01 0.03 0.09 0.08 7 6 0.02 0.01 -0.02 -0.02 -0.01 0.05 -0.02 0.01 0.09 8 1 0.04 0.00 -0.22 0.05 -0.04 -0.54 0.20 -0.02 -0.55 9 6 -0.02 -0.01 0.02 -0.02 -0.01 0.05 0.02 -0.01 -0.09 10 1 -0.04 0.00 0.22 0.05 -0.04 -0.54 -0.20 0.02 0.55 11 6 0.03 0.02 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 12 6 -0.03 -0.02 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 13 1 0.03 -0.09 0.26 -0.03 -0.03 0.24 -0.05 0.02 0.18 14 1 -0.02 0.00 -0.27 0.02 -0.01 -0.34 0.10 -0.02 -0.27 15 1 0.02 0.00 0.27 0.02 -0.01 -0.34 -0.10 0.02 0.27 16 1 -0.03 0.09 -0.26 -0.03 -0.03 0.24 0.05 -0.02 -0.18 19 20 21 AU AG AU Frequencies -- 1068.1493 1203.2400 1250.6549 Red. masses -- 1.3465 2.0967 1.4149 Frc consts -- 0.9051 1.7885 1.3039 IR Inten -- 9.5893 0.0000 0.5898 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 -0.02 0.02 0.15 -0.02 -0.03 -0.07 0.03 2 6 -0.06 -0.04 -0.02 -0.02 -0.15 0.02 -0.03 -0.07 0.03 3 1 -0.30 -0.06 0.05 0.07 -0.15 -0.11 0.45 0.11 -0.08 4 1 0.27 -0.01 -0.13 0.24 0.17 0.25 -0.42 -0.11 -0.03 5 1 0.27 -0.01 -0.13 -0.24 -0.17 -0.25 -0.42 -0.11 -0.03 6 1 -0.30 -0.06 0.05 -0.07 0.15 0.11 0.45 0.11 -0.08 7 6 0.02 0.07 0.04 -0.06 -0.13 -0.01 0.06 0.08 -0.02 8 1 0.40 0.07 -0.09 -0.29 -0.13 -0.06 0.07 0.08 0.06 9 6 0.02 0.07 0.04 0.06 0.13 0.01 0.06 0.08 -0.02 10 1 0.40 0.07 -0.09 0.29 0.13 0.06 0.07 0.08 0.06 11 6 -0.01 -0.05 0.00 0.05 0.06 0.01 -0.04 -0.03 -0.01 12 6 -0.01 -0.05 0.00 -0.05 -0.06 -0.01 -0.04 -0.03 -0.01 13 1 -0.13 0.17 0.00 0.18 -0.21 0.06 -0.13 0.14 0.00 14 1 0.29 -0.04 -0.01 -0.26 0.03 -0.07 0.14 -0.02 0.02 15 1 0.29 -0.04 -0.01 0.26 -0.03 0.07 0.14 -0.02 0.02 16 1 -0.13 0.17 0.00 -0.18 0.21 -0.06 -0.13 0.14 0.00 22 23 24 AU AG AG Frequencies -- 1289.2011 1323.3426 1338.6741 Red. masses -- 1.2802 1.1082 1.2604 Frc consts -- 1.2537 1.1435 1.3308 IR Inten -- 6.4569 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 0.04 -0.03 0.02 -0.03 -0.01 0.04 -0.02 2 6 -0.08 0.01 0.04 0.03 -0.02 0.03 0.01 -0.04 0.02 3 1 0.44 0.03 -0.11 0.45 -0.03 -0.20 0.18 -0.04 -0.10 4 1 0.45 0.05 -0.14 -0.35 -0.01 0.15 -0.23 0.02 0.14 5 1 0.45 0.05 -0.14 0.35 0.01 -0.15 0.23 -0.02 -0.14 6 1 0.44 0.03 -0.11 -0.45 0.03 0.20 -0.18 0.04 0.10 7 6 -0.02 -0.03 -0.03 0.02 -0.01 -0.01 0.02 0.06 0.00 8 1 0.18 -0.03 0.07 0.26 -0.01 0.10 -0.53 0.07 -0.13 9 6 -0.02 -0.03 -0.03 -0.02 0.01 0.01 -0.02 -0.06 0.00 10 1 0.18 -0.03 0.07 -0.26 0.01 -0.10 0.53 -0.07 0.13 11 6 0.01 0.03 0.00 -0.02 0.03 -0.01 0.01 -0.07 0.01 12 6 0.01 0.03 0.00 0.02 -0.03 0.01 -0.01 0.07 -0.01 13 1 0.06 -0.08 0.07 -0.04 0.06 -0.01 -0.03 0.02 -0.01 14 1 -0.07 0.02 -0.04 -0.14 0.03 -0.04 0.25 -0.06 0.07 15 1 -0.07 0.02 -0.04 0.14 -0.03 0.04 -0.25 0.06 -0.07 16 1 0.06 -0.08 0.07 0.04 -0.06 0.01 0.03 -0.02 0.01 25 26 27 AU AG AG Frequencies -- 1342.6149 1384.5523 1473.7677 Red. masses -- 1.2415 1.4048 1.1815 Frc consts -- 1.3186 1.5866 1.5119 IR Inten -- 1.3927 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 0.12 0.03 -0.02 0.03 -0.01 -0.01 2 6 0.03 -0.02 -0.01 -0.12 -0.03 0.02 -0.03 0.01 0.01 3 1 -0.07 0.00 0.03 -0.41 0.00 0.14 0.01 0.17 0.05 4 1 -0.21 -0.05 0.03 -0.45 -0.02 0.21 -0.09 -0.01 0.19 5 1 -0.21 -0.05 0.03 0.45 0.02 -0.21 0.09 0.01 -0.19 6 1 -0.07 0.00 0.03 0.41 0.00 -0.14 -0.01 -0.17 -0.05 7 6 0.01 -0.06 0.01 0.01 -0.02 0.02 -0.07 0.01 -0.02 8 1 0.55 -0.06 0.15 0.00 -0.02 0.01 0.17 0.01 0.06 9 6 0.01 -0.06 0.01 -0.01 0.02 -0.02 0.07 -0.01 0.02 10 1 0.55 -0.06 0.15 0.00 0.02 -0.01 -0.17 -0.01 -0.06 11 6 -0.03 0.07 -0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.01 12 6 -0.03 0.07 -0.01 0.01 -0.01 0.01 0.01 -0.02 0.01 13 1 -0.03 0.06 -0.02 -0.07 0.11 -0.05 0.22 -0.40 0.08 14 1 -0.30 0.06 -0.08 -0.14 0.01 -0.01 0.39 0.03 0.11 15 1 -0.30 0.06 -0.08 0.14 -0.01 0.01 -0.39 -0.03 -0.11 16 1 -0.03 0.06 -0.02 0.07 -0.11 0.05 -0.22 0.40 -0.08 28 29 30 AU AG AU Frequencies -- 1476.1862 1509.2482 1523.6871 Red. masses -- 1.1824 1.1104 1.1070 Frc consts -- 1.5181 1.4902 1.5142 IR Inten -- 1.5104 0.0000 5.6261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 -0.03 -0.04 -0.04 -0.02 -0.04 -0.05 2 6 -0.03 0.01 0.01 0.03 0.04 0.04 -0.02 -0.04 -0.05 3 1 -0.01 -0.11 -0.04 0.02 0.47 0.09 0.00 0.48 0.10 4 1 0.08 0.02 -0.11 0.20 0.01 0.44 0.16 0.00 0.46 5 1 0.08 0.02 -0.11 -0.20 -0.01 -0.44 0.16 0.00 0.46 6 1 -0.01 -0.11 -0.04 -0.02 -0.47 -0.09 0.00 0.48 0.10 7 6 0.07 -0.01 0.02 0.02 0.00 0.00 0.01 0.00 0.00 8 1 -0.20 -0.01 -0.06 -0.05 0.00 0.00 -0.02 0.00 0.02 9 6 0.07 -0.01 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 10 1 -0.20 -0.01 -0.06 0.05 0.00 0.00 -0.02 0.00 0.02 11 6 0.02 -0.02 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 12 6 0.02 -0.02 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 13 1 -0.23 0.42 -0.08 -0.07 0.12 -0.03 -0.04 0.08 -0.02 14 1 -0.41 -0.03 -0.11 -0.12 -0.01 -0.02 -0.08 -0.01 -0.01 15 1 -0.41 -0.03 -0.11 0.12 0.01 0.02 -0.08 -0.01 -0.01 16 1 -0.23 0.42 -0.08 0.07 -0.12 0.03 -0.04 0.08 -0.02 31 32 33 AG AU AG Frequencies -- 1731.0692 1734.3107 3021.8667 Red. masses -- 4.4524 4.5022 1.0618 Frc consts -- 7.8610 7.9786 5.7130 IR Inten -- 0.0000 18.1306 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.01 -0.05 0.00 -0.01 -0.01 -0.01 -0.05 2 6 -0.04 0.01 -0.01 -0.05 0.00 -0.01 0.01 0.01 0.05 3 1 0.10 0.03 -0.01 -0.07 -0.03 -0.01 0.18 -0.16 0.58 4 1 -0.11 -0.02 -0.02 0.13 0.02 0.01 -0.04 0.32 -0.02 5 1 0.11 0.02 0.02 0.13 0.02 0.01 0.04 -0.32 0.02 6 1 -0.10 -0.03 0.01 -0.07 -0.03 -0.01 -0.18 0.16 -0.58 7 6 -0.26 0.10 -0.08 0.27 -0.10 0.08 0.00 0.00 0.00 8 1 0.25 0.13 0.06 -0.26 -0.13 -0.06 0.00 0.02 0.00 9 6 0.26 -0.10 0.08 0.27 -0.10 0.08 0.00 0.00 0.00 10 1 -0.25 -0.13 -0.06 -0.26 -0.13 -0.06 0.00 -0.02 0.00 11 6 0.23 -0.12 0.07 -0.22 0.12 -0.07 0.00 0.00 0.00 12 6 -0.23 0.12 -0.07 -0.22 0.12 -0.07 0.00 0.00 0.00 13 1 0.02 0.32 0.00 -0.03 -0.32 0.01 0.00 0.00 0.00 14 1 -0.31 -0.18 -0.07 0.30 0.17 0.07 0.00 -0.01 0.00 15 1 0.31 0.18 0.07 0.30 0.17 0.07 0.00 0.01 0.00 16 1 -0.02 -0.32 0.00 -0.03 -0.32 0.01 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3031.4712 3060.2643 3080.2244 Red. masses -- 1.0613 1.0983 1.1026 Frc consts -- 5.7462 6.0604 6.1635 IR Inten -- 53.5903 0.0000 35.8002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 0.01 -0.06 0.02 0.01 -0.06 0.03 2 6 -0.01 -0.02 -0.04 -0.01 0.06 -0.02 0.01 -0.06 0.03 3 1 0.17 -0.15 0.55 -0.09 0.07 -0.29 -0.11 0.08 -0.35 4 1 -0.04 0.38 -0.02 -0.06 0.63 -0.01 -0.06 0.58 -0.01 5 1 -0.04 0.38 -0.02 0.06 -0.63 0.01 -0.06 0.58 -0.01 6 1 0.17 -0.15 0.55 0.09 -0.07 0.29 -0.11 0.08 -0.35 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 14 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 15 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 37 38 39 AG AU AU Frequencies -- 3135.8336 3136.9242 3155.4688 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2771 6.2813 6.2550 IR Inten -- 0.0000 56.1514 14.7131 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 -0.01 0.01 -0.03 -0.02 0.01 -0.05 0.01 0.00 0.01 4 1 0.00 0.04 0.00 -0.01 0.10 0.00 0.00 -0.01 0.00 5 1 0.00 -0.04 0.00 -0.01 0.10 0.00 0.00 -0.01 0.00 6 1 0.01 -0.01 0.03 -0.02 0.01 -0.05 0.01 0.00 0.01 7 6 0.00 -0.06 0.00 0.00 -0.06 0.00 -0.01 0.02 0.00 8 1 0.01 0.67 -0.03 0.01 0.67 -0.03 0.00 -0.16 0.01 9 6 0.00 0.06 0.00 0.00 -0.06 0.00 -0.01 0.02 0.00 10 1 -0.01 -0.67 0.03 0.01 0.67 -0.03 0.00 -0.16 0.01 11 6 0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 0.01 12 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 0.01 13 1 -0.14 -0.09 -0.03 -0.14 -0.08 -0.03 -0.34 -0.21 -0.08 14 1 0.00 0.10 0.00 0.00 0.09 0.00 -0.01 0.55 -0.03 15 1 0.00 -0.10 0.00 0.00 0.09 0.00 -0.01 0.55 -0.03 16 1 0.14 0.09 0.03 -0.14 -0.08 -0.03 -0.34 -0.21 -0.08 40 41 42 AG AG AU Frequencies -- 3155.7265 3233.8745 3233.9018 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2576 6.8734 6.8736 IR Inten -- 0.0000 0.0000 45.4741 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 6 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 0.00 0.17 -0.01 0.00 0.08 0.00 0.00 -0.08 0.00 9 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 10 1 0.00 -0.17 0.01 0.00 -0.08 0.00 0.00 -0.08 0.00 11 6 -0.04 0.03 -0.01 -0.04 -0.06 -0.01 0.04 0.06 0.01 12 6 0.04 -0.03 0.01 0.04 0.06 0.01 0.04 0.06 0.01 13 1 0.34 0.21 0.08 0.47 0.27 0.11 -0.47 -0.27 -0.11 14 1 0.01 -0.55 0.03 -0.02 0.42 -0.02 0.02 -0.43 0.02 15 1 -0.01 0.55 -0.03 0.02 -0.42 0.02 0.02 -0.43 0.02 16 1 -0.34 -0.21 -0.08 -0.47 -0.27 -0.11 -0.47 -0.27 -0.11 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.874801352.100701373.11137 X 0.99998 -0.00351 0.00546 Y 0.00345 0.99993 0.01145 Z -0.00550 -0.01143 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78119 0.06406 0.06308 Rotational constants (GHZ): 16.27729 1.33477 1.31434 Zero-point vibrational energy 374151.6 (Joules/Mol) 89.42438 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.88 116.54 174.68 317.49 501.91 (Kelvin) 567.58 665.11 900.24 963.29 1134.32 1349.79 1350.20 1352.39 1354.46 1441.94 1487.49 1490.34 1500.05 1536.83 1731.19 1799.41 1854.87 1903.99 1926.05 1931.72 1992.06 2120.42 2123.90 2171.47 2192.24 2490.62 2495.28 4347.79 4361.61 4403.03 4431.75 4511.76 4513.33 4540.01 4540.38 4652.82 4652.86 Zero-point correction= 0.142507 (Hartree/Particle) Thermal correction to Energy= 0.149853 Thermal correction to Enthalpy= 0.150797 Thermal correction to Gibbs Free Energy= 0.110933 Sum of electronic and zero-point Energies= -234.469204 Sum of electronic and thermal Energies= -234.461857 Sum of electronic and thermal Enthalpies= -234.460913 Sum of electronic and thermal Free Energies= -234.500777 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.034 25.460 83.902 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.257 19.498 17.949 Vibration 1 0.599 1.966 4.036 Vibration 2 0.600 1.962 3.867 Vibration 3 0.609 1.931 3.078 Vibration 4 0.647 1.810 1.954 Vibration 5 0.726 1.578 1.171 Vibration 6 0.761 1.482 0.983 Vibration 7 0.820 1.334 0.760 Q Log10(Q) Ln(Q) Total Bot 0.942856D-51 -51.025554 -117.490681 Total V=0 0.333345D+15 14.522893 33.440198 Vib (Bot) 0.198622D-63 -63.701972 -146.679211 Vib (Bot) 1 0.277465D+01 0.443208 1.020524 Vib (Bot) 2 0.254213D+01 0.405197 0.933002 Vib (Bot) 3 0.168262D+01 0.225986 0.520352 Vib (Bot) 4 0.896133D+00 -0.047627 -0.109666 Vib (Bot) 5 0.529276D+00 -0.276317 -0.636244 Vib (Bot) 6 0.453634D+00 -0.343294 -0.790464 Vib (Bot) 7 0.367247D+00 -0.435041 -1.001720 Vib (V=0) 0.702224D+02 1.846476 4.251668 Vib (V=0) 1 0.331934D+01 0.521051 1.199765 Vib (V=0) 2 0.309083D+01 0.490076 1.128441 Vib (V=0) 3 0.225534D+01 0.353211 0.813299 Vib (V=0) 4 0.152618D+01 0.183607 0.422771 Vib (V=0) 5 0.122810D+01 0.089235 0.205470 Vib (V=0) 6 0.117512D+01 0.070081 0.161368 Vib (V=0) 7 0.112038D+01 0.049365 0.113667 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162413D+06 5.210620 11.997896 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015192 0.000018723 0.000034794 2 6 -0.000015192 -0.000018723 -0.000034794 3 1 0.000008748 0.000003659 -0.000002540 4 1 -0.000000741 -0.000004496 -0.000008709 5 1 0.000000741 0.000004496 0.000008709 6 1 -0.000008748 -0.000003659 0.000002540 7 6 -0.000022133 0.000004782 -0.000028293 8 1 0.000008692 -0.000000158 0.000017396 9 6 0.000022133 -0.000004782 0.000028293 10 1 -0.000008692 0.000000158 -0.000017396 11 6 0.000014982 -0.000014042 -0.000004817 12 6 -0.000014982 0.000014042 0.000004817 13 1 -0.000009639 0.000008274 0.000009630 14 1 -0.000002481 0.000006044 0.000004912 15 1 0.000002481 -0.000006044 -0.000004912 16 1 0.000009639 -0.000008274 -0.000009630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034794 RMS 0.000013605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00054 0.00068 0.00135 0.00353 0.01124 Eigenvalues --- 0.01252 0.01452 0.02853 0.02992 0.03447 Eigenvalues --- 0.04583 0.04837 0.06021 0.06189 0.06673 Eigenvalues --- 0.07623 0.08229 0.08784 0.08859 0.11710 Eigenvalues --- 0.13024 0.14217 0.15229 0.17131 0.17256 Eigenvalues --- 0.20256 0.21387 0.24099 0.30965 0.43241 Eigenvalues --- 0.50994 0.58334 0.58603 0.69771 0.74508 Eigenvalues --- 0.81633 0.82359 0.84124 0.95201 0.96786 Eigenvalues --- 1.48136 1.48157 Angle between quadratic step and forces= 62.38 degrees. ClnCor: largest displacement from symmetrization is 7.83D-12 for atom 16. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 0.000002 -0.000009 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.05881 0.00002 0.00000 0.00005 0.00004 -1.05878 Y1 0.40090 0.00002 0.00000 -0.00003 -0.00003 0.40086 Z1 0.92616 0.00003 0.00000 0.00009 0.00008 0.92623 X2 1.05881 -0.00002 0.00000 -0.00005 -0.00004 1.05878 Y2 -0.40090 -0.00002 0.00000 0.00003 0.00003 -0.40086 Z2 -0.92616 -0.00003 0.00000 -0.00009 -0.00008 -0.92623 X3 -0.46033 0.00001 0.00000 0.00018 0.00015 -0.46018 Y3 -0.10059 0.00000 0.00000 -0.00012 -0.00013 -0.10071 Z3 2.85205 0.00000 0.00000 0.00001 0.00000 2.85205 X4 -1.27276 0.00000 0.00000 -0.00001 -0.00003 -1.27278 Y4 2.46434 0.00000 0.00000 -0.00006 -0.00006 2.46428 Z4 0.88822 -0.00001 0.00000 0.00005 0.00004 0.88826 X5 1.27276 0.00000 0.00000 0.00001 0.00003 1.27278 Y5 -2.46434 0.00000 0.00000 0.00006 0.00006 -2.46428 Z5 -0.88822 0.00001 0.00000 -0.00005 -0.00004 -0.88826 X6 0.46033 -0.00001 0.00000 -0.00018 -0.00015 0.46018 Y6 0.10059 0.00000 0.00000 0.00012 0.00013 0.10071 Z6 -2.85205 0.00000 0.00000 -0.00001 0.00000 -2.85205 X7 -3.55166 -0.00002 0.00000 0.00004 0.00004 -3.55162 Y7 -0.83346 0.00000 0.00000 -0.00008 -0.00009 -0.83355 Z7 0.34123 -0.00003 0.00000 -0.00009 -0.00012 0.34110 X8 -3.57221 0.00001 0.00000 0.00014 0.00015 -3.57205 Y8 -2.89493 0.00000 0.00000 -0.00007 -0.00008 -2.89502 Z8 0.42621 0.00002 0.00000 0.00031 0.00028 0.42649 X9 3.55166 0.00002 0.00000 -0.00004 -0.00004 3.55162 Y9 0.83346 0.00000 0.00000 0.00008 0.00009 0.83355 Z9 -0.34123 0.00003 0.00000 0.00009 0.00012 -0.34110 X10 3.57221 -0.00001 0.00000 -0.00014 -0.00015 3.57205 Y10 2.89493 0.00000 0.00000 0.00007 0.00008 2.89502 Z10 -0.42621 -0.00002 0.00000 -0.00031 -0.00028 -0.42649 X11 -5.66762 0.00001 0.00000 0.00010 0.00010 -5.66752 Y11 0.38393 -0.00001 0.00000 -0.00004 -0.00007 0.38386 Z11 -0.28408 0.00000 0.00000 -0.00015 -0.00020 -0.28428 X12 5.66762 -0.00001 0.00000 -0.00010 -0.00010 5.66752 Y12 -0.38393 0.00001 0.00000 0.00004 0.00007 -0.38386 Z12 0.28408 0.00000 0.00000 0.00015 0.00020 0.28428 X13 -7.41225 -0.00001 0.00000 -0.00012 -0.00011 -7.41237 Y13 -0.61709 0.00001 0.00000 0.00022 0.00018 -0.61690 Z13 -0.69939 0.00001 0.00000 0.00010 0.00003 -0.69936 X14 -5.73886 0.00000 0.00000 0.00020 0.00020 -5.73866 Y14 2.43659 0.00001 0.00000 -0.00001 -0.00004 2.43655 Z14 -0.39677 0.00000 0.00000 0.00001 -0.00004 -0.39682 X15 5.73886 0.00000 0.00000 -0.00020 -0.00020 5.73866 Y15 -2.43659 -0.00001 0.00000 0.00001 0.00004 -2.43655 Z15 0.39677 0.00000 0.00000 -0.00001 0.00004 0.39682 X16 7.41225 0.00001 0.00000 0.00012 0.00011 7.41237 Y16 0.61709 -0.00001 0.00000 -0.00022 -0.00018 0.61690 Z16 0.69939 -0.00001 0.00000 -0.00010 -0.00003 0.69936 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000279 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-1.595302D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP77|Freq|RB3LYP|6-31G(d)|C6H10|KEN10|23-Oct-2012|0||# freq b3lyp/6-31g(d) geom=connectivity||1,5 pentadiene anti2||0,1|C,-0. 56029978,0.21214506,0.49010167|C,0.56029978,-0.21214506,-0.49010167|H, -0.24359836,-0.05322835,1.50923723|H,-0.67351341,1.30407515,0.47002816 |H,0.67351341,-1.30407515,-0.47002816|H,0.24359836,0.05322835,-1.50923 723|C,-1.87945726,-0.44104568,0.180569|H,-1.89032963,-1.53193319,0.225 53907|C,1.87945726,0.44104568,-0.180569|H,1.89032963,1.53193319,-0.225 53907|C,-2.99917599,0.20316876,-0.15032624|C,2.99917599,-0.20316876,0. 15032624|H,-3.92239551,-0.32654808,-0.37009903|H,-3.03687211,1.2893874 8,-0.20996363|H,3.03687211,-1.28938748,0.20996363|H,3.92239551,0.32654 808,0.37009903||Version=EM64W-G09RevC.01|State=1-AG|HF=-234.6117104|RM SD=2.419e-009|RMSF=1.360e-005|ZeroPoint=0.1425068|Thermal=0.1498532|Di pole=0.,0.,0.|DipoleDeriv=0.0179533,-0.0090545,-0.0143025,-0.0714256,0 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SAVE FACE. Job cpu time: 0 days 0 hours 4 minutes 7.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 23 15:26:54 2012.