Entering Link 1 = C:\G09W\l1.exe PID= 2236. 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 11-Feb-2011 ****************************************** %mem=250MB %chk=Z:\Module 3\Anti2_freq_1_mr308.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; ------------------ Anti2 freq 1 mr308 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.74561 -0.24742 2.43925 H 1.767 -0.27829 3.52544 H 2.67405 0.02976 1.94324 C 0.64294 -0.53858 1.74815 H -0.26519 -0.80966 2.29037 C 0.52488 -0.51163 0.24883 H 0.23616 -1.50665 -0.11986 H 1.50228 -0.2827 -0.19591 C -0.52488 0.51163 -0.24883 H -0.23616 1.50665 0.11986 H -1.50228 0.2827 0.19591 C -0.64294 0.53858 -1.74815 H 0.26519 0.80966 -2.29037 C -1.74561 0.24742 -2.43925 H -2.67405 -0.02976 -1.94324 H -1.767 0.27829 -3.52544 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 1.745606 -0.247419 2.439252 2 1 0 1.766997 -0.278287 3.525444 3 1 0 2.674054 0.029764 1.943237 4 6 0 0.642945 -0.538584 1.748154 5 1 0 -0.265186 -0.809660 2.290370 6 6 0 0.524883 -0.511634 0.248834 7 1 0 0.236164 -1.506651 -0.119859 8 1 0 1.502284 -0.282701 -0.195910 9 6 0 -0.524883 0.511634 -0.248834 10 1 0 -0.236164 1.506651 0.119859 11 1 0 -1.502284 0.282701 0.195910 12 6 0 -0.642945 0.538584 -1.748154 13 1 0 0.265186 0.809660 -2.290370 14 6 0 -1.745606 0.247419 -2.439252 15 1 0 -2.674054 -0.029764 -1.943237 16 1 0 -1.766997 0.278287 -3.525444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086841 0.000000 3 H 1.088521 1.849602 0.000000 4 C 1.333513 2.118964 2.118132 0.000000 5 H 2.093219 2.436705 3.076405 1.091870 0.000000 6 C 2.521489 3.511904 2.789812 1.504202 2.209275 7 H 3.226939 4.140116 3.544044 2.142918 2.558584 8 H 2.646607 3.730759 2.458989 2.140869 3.095678 9 C 3.599595 4.485739 3.907758 2.540618 2.874164 10 H 3.519057 4.335512 3.738352 2.758109 3.174469 11 H 3.982763 4.699862 4.534196 2.772359 2.666539 12 C 4.884398 5.855418 4.988762 3.877882 4.274358 13 H 5.067384 6.104322 4.932982 4.274358 4.887399 14 C 6.019405 6.942070 6.227920 4.884398 5.067384 15 H 6.227920 7.049196 6.611391 4.988762 4.932982 16 H 6.942070 7.906573 7.049196 5.855418 6.104322 6 7 8 9 10 6 C 0.000000 7 H 1.099706 0.000000 8 H 1.097962 1.762639 0.000000 9 C 1.548147 2.160857 2.177883 0.000000 10 H 2.160857 3.059502 2.514696 1.099706 0.000000 11 H 2.177883 2.514696 3.082309 1.097962 1.762639 12 C 2.540618 2.758109 2.772359 1.504202 2.142918 13 H 2.874164 3.174469 2.666539 2.209275 2.558584 14 C 3.599595 3.519057 3.982763 2.521489 3.226939 15 H 3.907758 3.738352 4.534196 2.789812 3.544044 16 H 4.485739 4.335512 4.699862 3.511904 4.140116 11 12 13 14 15 11 H 0.000000 12 C 2.140869 0.000000 13 H 3.095678 1.091870 0.000000 14 C 2.646607 1.333513 2.093219 0.000000 15 H 2.458989 2.118132 3.076405 1.088521 0.000000 16 H 3.730759 2.118964 2.436705 1.086841 1.849602 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 1.745606 -0.247419 2.439252 2 1 0 1.766997 -0.278287 3.525444 3 1 0 2.674054 0.029764 1.943237 4 6 0 0.642945 -0.538584 1.748154 5 1 0 -0.265186 -0.809660 2.290370 6 6 0 0.524883 -0.511634 0.248834 7 1 0 0.236164 -1.506651 -0.119859 8 1 0 1.502284 -0.282701 -0.195910 9 6 0 -0.524883 0.511634 -0.248834 10 1 0 -0.236164 1.506651 0.119859 11 1 0 -1.502284 0.282701 0.195910 12 6 0 -0.642945 0.538584 -1.748154 13 1 0 0.265186 0.809660 -2.290370 14 6 0 -1.745606 0.247419 -2.439252 15 1 0 -2.674054 -0.029764 -1.943237 16 1 0 -1.766997 0.278287 -3.525444 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2749937 1.3348295 1.3144086 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 211.4867807700 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) = -234.611718862 A.U. after 12 cycles Convg = 0.9341D-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= 6.62D+01 4.71D+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= 1.28D+01 8.83D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 8.67D-01 1.64D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 9.16D-03 1.01D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 3.85D-05 7.29D-04. 18 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.04D-08 2.98D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 7.10D-11 9.91D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.05D-13 5.22D-08. Inverted reduced A of dimension 159 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 -0.76794 -0.70912 -0.63050 Alpha occ. eigenvalues -- -0.55582 -0.54729 -0.47485 -0.45812 -0.43914 Alpha occ. eigenvalues -- -0.40101 -0.39953 -0.38019 -0.35063 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01994 0.02740 0.10998 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14701 0.15084 0.15796 0.18784 0.18827 Alpha virt. eigenvalues -- 0.19140 0.20591 0.24363 0.29684 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37743 0.48793 0.51649 0.53035 Alpha virt. eigenvalues -- 0.53183 0.54846 0.58047 0.60561 0.60757 Alpha virt. eigenvalues -- 0.65082 0.66974 0.67848 0.68781 0.70382 Alpha virt. eigenvalues -- 0.74649 0.76287 0.79363 0.83499 0.84898 Alpha virt. eigenvalues -- 0.86694 0.87553 0.90042 0.90130 0.93155 Alpha virt. eigenvalues -- 0.93340 0.95925 0.96570 0.99380 1.10443 Alpha virt. eigenvalues -- 1.17504 1.18924 1.30453 1.30963 1.33666 Alpha virt. eigenvalues -- 1.37829 1.47347 1.48764 1.60928 1.62163 Alpha virt. eigenvalues -- 1.67719 1.71125 1.75444 1.85543 1.90206 Alpha virt. eigenvalues -- 1.91166 1.94121 1.98934 1.99917 2.01717 Alpha virt. eigenvalues -- 2.08914 2.13630 2.20149 2.23355 2.25380 Alpha virt. eigenvalues -- 2.34889 2.35745 2.41823 2.46359 2.51943 Alpha virt. eigenvalues -- 2.59879 2.61722 2.78457 2.78809 2.85125 Alpha virt. eigenvalues -- 2.93618 4.10563 4.12833 4.18608 4.32154 Alpha virt. eigenvalues -- 4.39383 4.51476 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007077 0.365378 0.368715 0.684972 -0.047491 -0.032346 2 H 0.365378 0.568440 -0.043774 -0.024705 -0.008198 0.004904 3 H 0.368715 -0.043774 0.574893 -0.035267 0.006119 -0.012416 4 C 0.684972 -0.024705 -0.035267 4.770338 0.367107 0.388378 5 H -0.047491 -0.008198 0.006119 0.367107 0.610134 -0.056894 6 C -0.032346 0.004904 -0.012416 0.388378 -0.056894 5.054596 7 H 0.000817 -0.000207 0.000154 -0.032383 -0.001953 0.363103 8 H -0.006779 0.000054 0.007096 -0.037947 0.005400 0.367800 9 C -0.001598 -0.000103 0.000191 -0.041030 -0.002104 0.351900 10 H 0.001652 -0.000051 0.000066 0.000504 -0.000168 -0.043992 11 H 0.000083 0.000005 0.000020 -0.002064 0.004040 -0.038446 12 C -0.000045 0.000002 -0.000008 0.003959 0.000030 -0.041030 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002104 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001598 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 7 8 9 10 11 12 1 C 0.000817 -0.006779 -0.001598 0.001652 0.000083 -0.000045 2 H -0.000207 0.000054 -0.000103 -0.000051 0.000005 0.000002 3 H 0.000154 0.007096 0.000191 0.000066 0.000020 -0.000008 4 C -0.032383 -0.037947 -0.041030 0.000504 -0.002064 0.003959 5 H -0.001953 0.005400 -0.002104 -0.000168 0.004040 0.000030 6 C 0.363103 0.367800 0.351900 -0.043992 -0.038446 -0.041030 7 H 0.596242 -0.035501 -0.043992 0.006299 -0.004590 0.000504 8 H -0.035501 0.597700 -0.038446 -0.004590 0.005350 -0.002064 9 C -0.043992 -0.038446 5.054596 0.363103 0.367800 0.388378 10 H 0.006299 -0.004590 0.363103 0.596242 -0.035501 -0.032383 11 H -0.004590 0.005350 0.367800 -0.035501 0.597700 -0.037947 12 C 0.000504 -0.002064 0.388378 -0.032383 -0.037947 4.770338 13 H -0.000168 0.004040 -0.056894 -0.001953 0.005400 0.367107 14 C 0.001652 0.000083 -0.032346 0.000817 -0.006779 0.684972 15 H 0.000066 0.000020 -0.012416 0.000154 0.007096 -0.035267 16 H -0.000051 0.000005 0.004904 -0.000207 0.000054 -0.024705 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002104 -0.001598 0.000191 -0.000103 7 H -0.000168 0.001652 0.000066 -0.000051 8 H 0.004040 0.000083 0.000020 0.000005 9 C -0.056894 -0.032346 -0.012416 0.004904 10 H -0.001953 0.000817 0.000154 -0.000207 11 H 0.005400 -0.006779 0.007096 0.000054 12 C 0.367107 0.684972 -0.035267 -0.024705 13 H 0.610134 -0.047491 0.006119 -0.008198 14 C -0.047491 5.007077 0.368715 0.365378 15 H 0.006119 0.368715 0.574893 -0.043774 16 H -0.008198 0.365378 -0.043774 0.568440 Mulliken atomic charges: 1 1 C -0.340435 2 H 0.138254 3 H 0.134209 4 C -0.041843 5 H 0.123972 6 C -0.301942 7 H 0.150007 8 H 0.137777 9 C -0.301942 10 H 0.150007 11 H 0.137777 12 C -0.041843 13 H 0.123972 14 C -0.340435 15 H 0.134209 16 H 0.138254 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067972 4 C 0.082130 6 C -0.014157 9 C -0.014157 12 C 0.082130 14 C -0.067972 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.106847 2 H 0.013848 3 H 0.017931 4 C 0.069912 5 H -0.013607 6 C 0.103738 7 H -0.043797 8 H -0.041178 9 C 0.103738 10 H -0.043797 11 H -0.041178 12 C 0.069912 13 H -0.013607 14 C -0.106847 15 H 0.017931 16 H 0.013848 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.075068 2 H 0.000000 3 H 0.000000 4 C 0.056306 5 H 0.000000 6 C 0.018762 7 H 0.000000 8 H 0.000000 9 C 0.018762 10 H 0.000000 11 H 0.000000 12 C 0.056306 13 H 0.000000 14 C -0.075068 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.2397 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= -36.9110 YY= -40.4215 ZZ= -37.3850 XY= 1.6123 XZ= -0.9491 YZ= -0.0921 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3281 YY= -2.1823 ZZ= 0.8542 XY= 1.6123 XZ= -0.9491 YZ= -0.0921 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= -365.9588 YYYY= -108.0105 ZZZZ= -734.3489 XXXY= 44.3888 XXXZ= -210.9781 YYYX= 41.7122 YYYZ= 69.4682 ZZZX= -203.3209 ZZZY= 55.7730 XXYY= -90.3221 XXZZ= -189.3077 YYZZ= -163.9641 XXYZ= 26.4013 YYXZ= -83.2170 ZZXY= 17.3887 N-N= 2.114867807700D+02 E-N=-9.649401798879D+02 KE= 2.322230467049D+02 Symmetry AG KE= 1.176806151440D+02 Symmetry AU KE= 1.145424315609D+02 Exact polarizability: 73.509 6.646 37.859 20.220 -0.199 78.514 Approx polarizability: 108.601 14.983 54.166 24.513 4.083 96.322 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 --- -7.0726 -0.0012 -0.0010 -0.0006 7.7047 30.9782 Low frequencies --- 71.0992 80.9667 121.6016 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 -- 71.0992 80.9667 121.4861 Red. masses -- 2.7659 2.6244 2.4776 Frc consts -- 0.0082 0.0101 0.0215 IR Inten -- 0.0275 0.1111 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.22 0.00 0.13 0.04 -0.12 0.07 -0.12 0.09 2 1 -0.06 0.27 0.00 0.28 0.15 -0.12 0.02 -0.15 0.09 3 1 -0.12 0.44 0.00 0.08 -0.08 -0.27 0.14 -0.29 0.13 4 6 0.03 -0.09 0.00 0.02 0.05 0.06 0.03 0.13 0.04 5 1 0.09 -0.30 0.00 0.07 0.17 0.20 -0.04 0.29 0.01 6 6 0.03 -0.14 0.00 -0.15 -0.08 0.07 0.09 0.11 0.03 7 1 0.04 -0.14 0.01 -0.22 -0.10 0.18 0.31 0.05 0.04 8 1 0.03 -0.12 0.00 -0.19 -0.16 -0.05 0.07 0.29 0.08 9 6 0.03 -0.14 0.00 -0.15 -0.08 0.07 -0.09 -0.11 -0.03 10 1 0.04 -0.14 0.01 -0.22 -0.10 0.18 -0.31 -0.05 -0.04 11 1 0.03 -0.12 0.00 -0.19 -0.16 -0.05 -0.07 -0.29 -0.08 12 6 0.03 -0.09 0.00 0.02 0.05 0.06 -0.03 -0.13 -0.04 13 1 0.09 -0.30 0.00 0.07 0.17 0.20 0.04 -0.29 -0.01 14 6 -0.06 0.22 0.00 0.13 0.04 -0.12 -0.07 0.12 -0.09 15 1 -0.12 0.44 0.00 0.08 -0.08 -0.27 -0.14 0.29 -0.13 16 1 -0.06 0.27 0.00 0.28 0.15 -0.12 -0.02 0.15 -0.09 4 5 6 AU AG AG Frequencies -- 220.6942 348.8896 395.6402 Red. masses -- 1.7669 2.4933 1.9846 Frc consts -- 0.0507 0.1788 0.1830 IR Inten -- 0.1605 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.04 0.09 0.00 0.14 0.00 0.01 0.10 2 1 -0.17 0.24 0.05 0.14 -0.21 0.13 -0.31 0.07 0.11 3 1 0.09 -0.30 0.09 0.02 0.25 0.16 0.15 -0.08 0.35 4 6 -0.02 0.10 -0.02 0.09 -0.06 0.14 0.11 0.02 -0.10 5 1 -0.13 0.43 -0.05 0.19 -0.32 0.18 0.05 0.14 -0.15 6 6 0.06 -0.12 -0.03 -0.04 -0.03 0.10 0.01 -0.06 -0.09 7 1 0.03 -0.15 0.07 -0.13 -0.04 0.20 -0.19 -0.03 0.01 8 1 0.08 -0.19 -0.04 -0.02 -0.18 0.05 -0.05 -0.18 -0.27 9 6 0.06 -0.12 -0.03 0.04 0.03 -0.10 -0.01 0.06 0.09 10 1 0.03 -0.15 0.07 0.13 0.04 -0.20 0.19 0.03 -0.01 11 1 0.08 -0.19 -0.04 0.02 0.18 -0.05 0.05 0.18 0.27 12 6 -0.02 0.10 -0.02 -0.09 0.06 -0.14 -0.11 -0.02 0.10 13 1 -0.13 0.43 -0.05 -0.19 0.32 -0.18 -0.05 -0.14 0.15 14 6 -0.03 0.01 0.04 -0.09 0.00 -0.14 0.00 -0.01 -0.10 15 1 0.09 -0.30 0.09 -0.02 -0.25 -0.16 -0.15 0.08 -0.35 16 1 -0.17 0.24 0.05 -0.14 0.21 -0.13 0.31 -0.07 -0.11 7 8 9 AU AG AU Frequencies -- 463.0096 626.1392 669.8231 Red. masses -- 1.9666 1.5563 1.4851 Frc consts -- 0.2484 0.3595 0.3926 IR Inten -- 2.8913 0.0000 19.9651 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.10 -0.02 -0.02 -0.03 0.01 0.02 0.01 2 1 0.20 0.16 -0.10 0.03 -0.50 -0.04 -0.16 0.46 0.03 3 1 -0.12 -0.12 -0.34 -0.08 0.30 0.04 0.12 -0.29 0.04 4 6 -0.11 -0.03 0.06 -0.03 0.12 -0.06 0.05 -0.12 -0.01 5 1 -0.14 0.07 0.06 0.05 -0.21 -0.10 -0.02 0.20 0.04 6 6 0.11 0.01 0.06 -0.03 0.04 -0.01 -0.05 0.04 0.00 7 1 0.27 0.02 -0.09 -0.12 0.00 0.18 0.01 0.10 -0.20 8 1 0.17 0.15 0.27 -0.05 -0.09 -0.12 -0.08 0.19 0.01 9 6 0.11 0.01 0.06 0.03 -0.04 0.01 -0.05 0.04 0.00 10 1 0.27 0.02 -0.09 0.12 0.00 -0.18 0.01 0.10 -0.20 11 1 0.17 0.15 0.27 0.05 0.09 0.12 -0.08 0.19 0.01 12 6 -0.11 -0.03 0.06 0.03 -0.12 0.06 0.05 -0.12 -0.01 13 1 -0.14 0.07 0.06 -0.05 0.21 0.10 -0.02 0.20 0.04 14 6 -0.03 0.00 -0.10 0.02 0.02 0.03 0.01 0.02 0.01 15 1 -0.12 -0.12 -0.34 0.08 -0.30 -0.04 0.12 -0.29 0.04 16 1 0.20 0.16 -0.10 -0.03 0.50 0.04 -0.16 0.46 0.03 10 11 12 AU AU AG Frequencies -- 789.8496 938.2799 938.4898 Red. masses -- 1.2163 2.0854 1.3508 Frc consts -- 0.4471 1.0817 0.7010 IR Inten -- 4.0833 5.8962 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.03 0.03 -0.11 -0.03 0.11 0.03 2 1 -0.03 -0.11 0.01 -0.42 -0.26 -0.11 0.27 -0.44 0.01 3 1 0.05 0.04 0.09 0.20 -0.13 0.24 0.06 -0.44 -0.11 4 6 0.00 0.04 0.00 0.03 -0.01 -0.09 0.00 -0.03 0.01 5 1 0.06 -0.01 0.07 0.08 0.03 0.01 -0.04 0.00 -0.05 6 6 -0.06 -0.06 -0.02 0.01 0.01 0.16 0.03 -0.01 -0.03 7 1 0.45 -0.17 -0.12 0.02 0.00 0.18 -0.02 -0.01 -0.01 8 1 -0.12 0.43 0.10 0.03 0.00 0.20 0.01 -0.03 -0.08 9 6 -0.06 -0.06 -0.02 0.01 0.01 0.16 -0.03 0.01 0.03 10 1 0.45 -0.17 -0.12 0.02 0.00 0.18 0.02 0.01 0.01 11 1 -0.12 0.43 0.10 0.03 0.00 0.20 -0.01 0.03 0.08 12 6 0.00 0.04 0.00 0.03 -0.01 -0.09 0.00 0.03 -0.01 13 1 0.06 -0.01 0.07 0.08 0.03 0.01 0.04 0.00 0.05 14 6 0.02 0.00 0.01 -0.03 0.03 -0.11 0.03 -0.11 -0.03 15 1 0.05 0.04 0.09 0.20 -0.13 0.24 -0.06 0.44 0.11 16 1 -0.03 -0.11 0.01 -0.42 -0.26 -0.11 -0.27 0.44 -0.01 13 14 15 AU AG AG Frequencies -- 939.9705 941.7945 1003.0459 Red. masses -- 1.3828 1.4220 1.8430 Frc consts -- 0.7198 0.7431 1.0925 IR Inten -- 67.8705 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.11 -0.03 -0.01 -0.05 0.07 -0.04 0.00 -0.04 2 1 -0.23 0.44 -0.01 0.34 0.23 0.07 -0.15 0.15 -0.04 3 1 -0.10 0.46 0.07 -0.24 0.13 -0.28 0.03 -0.23 -0.04 4 6 -0.01 0.04 -0.02 -0.01 0.02 0.03 0.03 -0.04 -0.05 5 1 0.02 -0.01 0.00 -0.13 -0.04 -0.20 -0.01 -0.17 -0.19 6 6 0.00 0.00 0.03 0.08 -0.02 -0.06 0.09 0.06 0.13 7 1 0.02 -0.01 0.05 -0.07 -0.02 0.08 -0.06 -0.03 0.49 8 1 0.01 0.01 0.05 0.02 -0.12 -0.25 0.07 -0.21 -0.04 9 6 0.00 0.00 0.03 -0.08 0.02 0.06 -0.09 -0.06 -0.13 10 1 0.02 -0.01 0.05 0.07 0.02 -0.08 0.06 0.03 -0.49 11 1 0.01 0.01 0.05 -0.02 0.12 0.25 -0.07 0.21 0.04 12 6 -0.01 0.04 -0.02 0.01 -0.02 -0.03 -0.03 0.04 0.05 13 1 0.02 -0.01 0.00 0.13 0.04 0.20 0.01 0.17 0.19 14 6 0.03 -0.11 -0.03 0.01 0.05 -0.07 0.04 0.00 0.04 15 1 -0.10 0.46 0.07 0.24 -0.13 0.28 -0.03 0.23 0.04 16 1 -0.23 0.44 -0.01 -0.34 -0.23 -0.07 0.15 -0.15 0.04 16 17 18 AG AU AG Frequencies -- 1033.9931 1035.7797 1042.6131 Red. masses -- 2.4072 1.0884 1.3484 Frc consts -- 1.5163 0.6880 0.8636 IR Inten -- 0.0000 19.7301 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 -0.01 -0.01 0.01 -0.01 0.01 0.00 2 1 0.06 0.27 0.04 -0.02 0.25 0.01 0.06 -0.17 -0.01 3 1 0.02 -0.26 -0.08 0.05 -0.33 -0.07 -0.10 0.27 -0.02 4 6 0.01 -0.02 0.01 -0.01 0.06 -0.01 0.03 -0.09 -0.01 5 1 0.05 -0.24 -0.02 0.12 -0.53 -0.10 -0.18 0.56 -0.03 6 6 -0.15 0.19 -0.04 0.00 0.00 0.01 -0.02 0.07 0.02 7 1 -0.24 0.20 0.01 0.02 -0.04 0.11 -0.08 0.06 0.10 8 1 -0.23 0.14 -0.24 -0.04 0.04 -0.06 -0.03 -0.05 -0.06 9 6 0.15 -0.19 0.04 0.00 0.00 0.01 0.02 -0.07 -0.02 10 1 0.24 -0.20 -0.01 0.02 -0.04 0.11 0.08 -0.06 -0.10 11 1 0.23 -0.14 0.24 -0.04 0.04 -0.06 0.03 0.05 0.06 12 6 -0.01 0.02 -0.01 -0.01 0.06 -0.01 -0.03 0.09 0.01 13 1 -0.05 0.24 0.02 0.12 -0.53 -0.10 0.18 -0.56 0.03 14 6 0.00 0.00 -0.03 -0.01 -0.01 0.01 0.01 -0.01 0.00 15 1 -0.02 0.26 0.08 0.05 -0.33 -0.07 0.10 -0.27 0.02 16 1 -0.06 -0.27 -0.04 -0.02 0.25 0.01 -0.06 0.17 0.01 19 20 21 AU AG AU Frequencies -- 1069.0515 1203.5628 1252.6275 Red. masses -- 1.3514 2.0953 1.4091 Frc consts -- 0.9100 1.7883 1.3027 IR Inten -- 9.4766 0.0000 0.6121 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.03 -0.02 -0.01 0.07 0.01 0.01 -0.05 2 1 -0.21 -0.02 -0.02 0.27 0.07 0.06 -0.18 -0.01 -0.04 3 1 0.19 -0.04 0.22 -0.16 -0.03 -0.22 0.09 0.01 0.11 4 6 -0.05 0.02 0.07 0.08 0.02 -0.12 -0.04 -0.04 0.08 5 1 0.16 -0.15 0.35 -0.04 0.01 -0.32 -0.04 0.03 0.11 6 6 0.00 0.00 -0.07 -0.11 -0.05 0.08 0.04 0.05 -0.05 7 1 -0.11 0.10 -0.27 0.18 -0.09 -0.04 0.15 -0.16 0.41 8 1 0.16 -0.16 0.19 -0.04 0.18 0.35 -0.13 0.06 -0.42 9 6 0.00 0.00 -0.07 0.11 0.05 -0.08 0.04 0.05 -0.05 10 1 -0.11 0.10 -0.27 -0.18 0.09 0.04 0.15 -0.16 0.41 11 1 0.16 -0.16 0.19 0.04 -0.18 -0.35 -0.13 0.06 -0.42 12 6 -0.05 0.02 0.07 -0.08 -0.02 0.12 -0.04 -0.04 0.08 13 1 0.16 -0.15 0.35 0.04 -0.01 0.32 -0.04 0.03 0.11 14 6 0.04 0.01 -0.03 0.02 0.01 -0.07 0.01 0.01 -0.05 15 1 0.19 -0.04 0.22 0.16 0.03 0.22 0.09 0.01 0.11 16 1 -0.21 -0.02 -0.02 -0.27 -0.07 -0.06 -0.18 -0.01 -0.04 22 23 24 AU AG AG Frequencies -- 1289.5308 1324.8168 1339.2815 Red. masses -- 1.2797 1.1119 1.2545 Frc consts -- 1.2538 1.1498 1.3258 IR Inten -- 6.4531 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.04 0.01 0.01 -0.06 -0.02 0.02 2 1 0.08 0.07 0.02 0.07 0.01 0.01 0.04 0.01 0.01 3 1 -0.05 -0.04 -0.05 0.11 0.03 0.12 -0.17 -0.04 -0.19 4 6 0.02 -0.02 -0.04 -0.02 0.01 -0.01 0.04 0.02 -0.05 5 1 0.11 0.05 0.16 -0.16 -0.06 -0.26 0.32 0.06 0.42 6 6 -0.05 0.05 -0.06 0.03 0.03 0.02 0.03 0.03 -0.01 7 1 0.22 -0.18 0.36 -0.28 0.24 -0.31 -0.15 0.13 -0.13 8 1 0.20 -0.21 0.36 0.19 -0.19 0.26 0.16 -0.17 0.17 9 6 -0.05 0.05 -0.06 -0.03 -0.03 -0.02 -0.03 -0.03 0.01 10 1 0.22 -0.18 0.36 0.28 -0.24 0.31 0.15 -0.13 0.13 11 1 0.20 -0.21 0.36 -0.19 0.19 -0.26 -0.16 0.17 -0.17 12 6 0.02 -0.02 -0.04 0.02 -0.01 0.01 -0.04 -0.02 0.05 13 1 0.11 0.05 0.16 0.16 0.06 0.26 -0.32 -0.06 -0.42 14 6 -0.02 0.00 0.02 -0.04 -0.01 -0.01 0.06 0.02 -0.02 15 1 -0.05 -0.04 -0.05 -0.11 -0.03 -0.12 0.17 0.04 0.19 16 1 0.08 0.07 0.02 -0.07 -0.01 -0.01 -0.04 -0.01 -0.01 25 26 27 AU AG AG Frequencies -- 1342.8856 1384.9637 1473.7581 Red. masses -- 1.2416 1.4039 1.1815 Frc consts -- 1.3192 1.5866 1.5119 IR Inten -- 1.3753 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 0.01 -0.01 -0.01 -0.01 -0.03 -0.01 0.00 2 1 -0.06 -0.03 0.00 -0.12 -0.06 -0.01 0.45 0.12 0.00 3 1 -0.21 -0.04 -0.24 -0.08 0.01 -0.12 0.17 0.04 0.37 4 6 0.05 0.02 -0.02 0.02 0.02 0.01 -0.05 -0.01 -0.06 5 1 0.33 0.08 0.46 0.02 0.01 -0.01 0.07 0.03 0.16 6 6 0.03 -0.01 0.01 0.04 -0.05 0.11 0.03 -0.02 0.02 7 1 -0.04 0.04 -0.06 -0.24 0.20 -0.31 -0.14 0.01 0.10 8 1 -0.07 0.07 -0.19 -0.24 0.28 -0.34 -0.06 0.20 -0.04 9 6 0.03 -0.01 0.01 -0.04 0.05 -0.11 -0.03 0.02 -0.02 10 1 -0.04 0.04 -0.06 0.24 -0.20 0.31 0.14 -0.01 -0.10 11 1 -0.07 0.07 -0.19 0.24 -0.28 0.34 0.06 -0.20 0.04 12 6 0.05 0.02 -0.02 -0.02 -0.02 -0.01 0.05 0.01 0.06 13 1 0.33 0.08 0.46 -0.02 -0.01 0.01 -0.07 -0.03 -0.16 14 6 -0.08 -0.02 0.01 0.01 0.01 0.01 0.03 0.01 0.00 15 1 -0.21 -0.04 -0.24 0.08 -0.01 0.12 -0.17 -0.04 -0.37 16 1 -0.06 -0.03 0.00 0.12 0.06 0.01 -0.45 -0.12 0.00 28 29 30 AU AG AU Frequencies -- 1476.2307 1509.8910 1524.7564 Red. masses -- 1.1824 1.1102 1.1068 Frc consts -- 1.5182 1.4912 1.5160 IR Inten -- 1.5079 0.0000 5.6293 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 2 1 -0.47 -0.13 0.00 0.14 0.04 0.00 0.08 0.03 0.00 3 1 -0.18 -0.04 -0.38 0.05 0.00 0.11 0.03 0.00 0.07 4 6 0.05 0.01 0.06 -0.01 0.00 -0.02 -0.01 0.00 -0.01 5 1 -0.09 -0.02 -0.18 0.03 -0.01 0.04 0.01 -0.02 0.01 6 6 -0.03 0.01 -0.02 -0.02 0.02 0.05 -0.03 0.03 0.05 7 1 0.10 -0.01 -0.07 0.39 0.01 -0.27 0.41 0.00 -0.26 8 1 0.04 -0.12 0.06 -0.06 -0.39 -0.27 -0.04 -0.43 -0.24 9 6 -0.03 0.01 -0.02 0.02 -0.02 -0.05 -0.03 0.03 0.05 10 1 0.10 -0.01 -0.07 -0.39 -0.01 0.27 0.41 0.00 -0.26 11 1 0.04 -0.12 0.06 0.06 0.39 0.27 -0.04 -0.43 -0.24 12 6 0.05 0.01 0.06 0.01 0.00 0.02 -0.01 0.00 -0.01 13 1 -0.09 -0.02 -0.18 -0.03 0.01 -0.04 0.01 -0.02 0.01 14 6 0.03 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 15 1 -0.18 -0.04 -0.38 -0.05 0.00 -0.11 0.03 0.00 0.07 16 1 -0.47 -0.13 0.00 -0.14 -0.04 0.00 0.08 0.03 0.00 31 32 33 AG AU AG Frequencies -- 1731.1215 1734.3777 3022.0974 Red. masses -- 4.4459 4.4952 1.0618 Frc consts -- 7.8499 7.9668 5.7138 IR Inten -- 0.0000 18.1378 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.06 0.14 -0.21 -0.05 -0.14 0.00 0.00 0.00 2 1 -0.26 -0.07 0.18 0.25 0.07 -0.18 0.00 0.00 0.00 3 1 -0.01 0.01 -0.36 0.01 -0.01 0.36 0.01 0.00 0.00 4 6 -0.22 -0.06 -0.19 0.22 0.06 0.19 0.00 0.00 0.00 5 1 0.01 0.00 0.29 -0.02 0.00 -0.30 -0.01 0.00 0.01 6 6 0.02 0.01 0.03 -0.03 -0.01 -0.04 0.01 -0.04 -0.03 7 1 0.03 -0.03 0.10 -0.01 0.01 -0.07 0.18 0.57 0.21 8 1 -0.04 0.00 -0.11 0.05 -0.01 0.13 -0.29 -0.08 0.12 9 6 -0.02 -0.01 -0.03 -0.03 -0.01 -0.04 -0.01 0.04 0.03 10 1 -0.03 0.03 -0.10 -0.01 0.01 -0.07 -0.18 -0.57 -0.21 11 1 0.04 0.00 0.11 0.05 -0.01 0.13 0.29 0.08 -0.12 12 6 0.22 0.06 0.19 0.22 0.06 0.19 0.00 0.00 0.00 13 1 -0.01 0.00 -0.29 -0.02 0.00 -0.30 0.01 0.00 -0.01 14 6 -0.21 -0.06 -0.14 -0.21 -0.05 -0.14 0.00 0.00 0.00 15 1 0.01 -0.01 0.36 0.01 -0.01 0.36 -0.01 0.00 0.00 16 1 0.26 0.07 -0.18 0.25 0.07 -0.18 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3031.6886 3060.7004 3080.7070 Red. masses -- 1.0613 1.0983 1.1026 Frc consts -- 5.7471 6.0622 6.1653 IR Inten -- 53.5706 0.0000 35.6713 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 3 1 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 0.01 0.00 0.00 -0.04 -0.01 0.03 -0.10 -0.03 0.06 6 6 0.01 -0.04 -0.03 -0.05 -0.03 0.01 -0.05 -0.04 0.01 7 1 0.17 0.54 0.19 0.08 0.28 0.11 0.09 0.34 0.13 8 1 -0.34 -0.09 0.15 0.56 0.13 -0.26 0.52 0.12 -0.24 9 6 0.01 -0.04 -0.03 0.05 0.03 -0.01 -0.05 -0.04 0.01 10 1 0.17 0.54 0.19 -0.08 -0.28 -0.11 0.09 0.34 0.13 11 1 -0.34 -0.09 0.15 -0.56 -0.13 0.26 0.52 0.12 -0.24 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 0.01 0.00 0.00 0.04 0.01 -0.03 -0.10 -0.03 0.06 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 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 16 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 37 38 39 AG AU AU Frequencies -- 3135.6706 3136.7724 3155.5854 Red. masses -- 1.0835 1.0835 1.0661 Frc consts -- 6.2770 6.2813 6.2549 IR Inten -- 0.0000 56.2289 14.7748 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 -0.01 -0.04 -0.01 -0.02 2 1 0.00 0.01 -0.17 0.00 -0.01 0.16 0.00 -0.01 0.41 3 1 -0.08 -0.02 0.05 0.07 0.02 -0.04 0.47 0.14 -0.26 4 6 0.05 0.01 -0.03 -0.05 -0.01 0.03 0.02 0.00 0.00 5 1 -0.56 -0.17 0.34 0.56 0.17 -0.33 -0.14 -0.04 0.08 6 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 -0.01 -0.03 -0.01 0.01 0.05 0.02 0.00 -0.01 -0.01 8 1 -0.04 -0.01 0.02 0.09 0.02 -0.04 -0.01 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 10 1 0.01 0.03 0.01 0.01 0.05 0.02 0.00 -0.01 -0.01 11 1 0.04 0.01 -0.02 0.09 0.02 -0.04 -0.01 0.00 0.00 12 6 -0.05 -0.01 0.03 -0.05 -0.01 0.03 0.02 0.00 0.00 13 1 0.56 0.17 -0.34 0.56 0.17 -0.33 -0.14 -0.04 0.08 14 6 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.04 -0.01 -0.02 15 1 0.08 0.02 -0.05 0.07 0.02 -0.04 0.47 0.14 -0.26 16 1 0.00 -0.01 0.17 0.00 -0.01 0.16 0.00 -0.01 0.41 40 41 42 AG AG AU Frequencies -- 3155.8417 3233.9304 3233.9574 Red. masses -- 1.0664 1.1155 1.1155 Frc consts -- 6.2575 6.8736 6.8738 IR Inten -- 0.0000 0.0000 45.4717 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.02 0.03 0.01 -0.06 -0.03 -0.01 0.06 2 1 0.00 0.01 -0.41 0.01 -0.02 0.55 -0.01 0.02 -0.55 3 1 -0.47 -0.14 0.26 -0.37 -0.11 0.19 0.37 0.11 -0.19 4 6 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 5 1 0.14 0.04 -0.08 -0.06 -0.02 0.04 0.06 0.02 -0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 12 6 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 13 1 -0.14 -0.04 0.08 0.06 0.02 -0.04 0.06 0.02 -0.04 14 6 -0.04 -0.01 -0.02 -0.03 -0.01 0.06 -0.03 -0.01 0.06 15 1 0.47 0.14 -0.26 0.37 0.11 -0.19 0.37 0.11 -0.19 16 1 0.00 -0.01 0.41 -0.01 0.02 -0.55 -0.01 0.02 -0.55 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.890441352.038791373.04427 X 0.52768 0.84259 -0.10773 Y -0.15106 0.21788 0.96421 Z 0.83591 -0.49252 0.24225 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78108 0.06406 0.06308 Rotational constants (GHZ): 16.27499 1.33483 1.31441 Zero-point vibrational energy 374224.0 (Joules/Mol) 89.44169 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.30 116.49 174.79 317.53 501.97 (Kelvin) 569.24 666.17 900.87 963.72 1136.42 1349.97 1350.28 1352.41 1355.03 1443.16 1487.68 1490.25 1500.09 1538.12 1731.66 1802.25 1855.34 1906.11 1926.92 1932.11 1992.65 2120.41 2123.96 2172.39 2193.78 2490.69 2495.38 4348.12 4361.92 4403.66 4432.44 4511.52 4513.11 4540.18 4540.55 4652.90 4652.94 Zero-point correction= 0.142534 (Hartree/Particle) Thermal correction to Energy= 0.149884 Thermal correction to Enthalpy= 0.150828 Thermal correction to Gibbs Free Energy= 0.110928 Sum of electronic and zero-point Energies= -234.469184 Sum of electronic and thermal Energies= -234.461835 Sum of electronic and thermal Enthalpies= -234.460891 Sum of electronic and thermal Free Energies= -234.500791 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.054 25.447 83.977 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.276 19.486 18.024 Vibration 1 0.598 1.968 4.123 Vibration 2 0.600 1.962 3.867 Vibration 3 0.609 1.931 3.077 Vibration 4 0.647 1.810 1.953 Vibration 5 0.726 1.578 1.171 Vibration 6 0.762 1.479 0.979 Vibration 7 0.821 1.332 0.757 Q Log10(Q) Ln(Q) Total Bot 0.947889D-51 -51.023243 -117.485358 Total V=0 0.345057D+15 14.537891 33.474731 Vib (Bot) 0.199678D-63 -63.699670 -146.673911 Vib (Bot) 1 0.290034D+01 0.462449 1.064829 Vib (Bot) 2 0.254318D+01 0.405377 0.933414 Vib (Bot) 3 0.168157D+01 0.225714 0.519725 Vib (Bot) 4 0.896019D+00 -0.047683 -0.109794 Vib (Bot) 5 0.529200D+00 -0.276380 -0.636389 Vib (Bot) 6 0.451934D+00 -0.344925 -0.794219 Vib (Bot) 7 0.366438D+00 -0.436000 -1.003927 Vib (V=0) 0.726881D+02 1.861463 4.286178 Vib (V=0) 1 0.344313D+01 0.536953 1.236380 Vib (V=0) 2 0.309186D+01 0.490220 1.128774 Vib (V=0) 3 0.225433D+01 0.353017 0.812851 Vib (V=0) 4 0.152608D+01 0.183579 0.422705 Vib (V=0) 5 0.122805D+01 0.089215 0.205425 Vib (V=0) 6 0.117398D+01 0.069659 0.160397 Vib (V=0) 7 0.111990D+01 0.049179 0.113240 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162417D+06 5.210630 11.997920 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022564 0.000005252 -0.000001426 2 1 0.000007789 -0.000005304 0.000003876 3 1 0.000004213 -0.000004056 0.000000991 4 6 0.000010321 0.000025754 0.000021206 5 1 -0.000006326 -0.000010897 -0.000008835 6 6 0.000008679 -0.000025637 -0.000025363 7 1 -0.000003048 0.000003613 -0.000005797 8 1 -0.000003986 0.000004490 0.000006596 9 6 -0.000008679 0.000025637 0.000025363 10 1 0.000003048 -0.000003613 0.000005797 11 1 0.000003986 -0.000004490 -0.000006596 12 6 -0.000010321 -0.000025754 -0.000021206 13 1 0.000006326 0.000010897 0.000008835 14 6 0.000022564 -0.000005252 0.000001426 15 1 -0.000004213 0.000004056 -0.000000991 16 1 -0.000007789 0.000005304 -0.000003876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025754 RMS 0.000012325 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 --- 0.00051 0.00067 0.00136 0.00354 0.01126 Eigenvalues --- 0.01258 0.01460 0.02851 0.02996 0.03463 Eigenvalues --- 0.04593 0.04848 0.06023 0.06193 0.06674 Eigenvalues --- 0.07627 0.08237 0.08792 0.08866 0.11717 Eigenvalues --- 0.13030 0.14224 0.15241 0.17126 0.17256 Eigenvalues --- 0.20249 0.21391 0.24105 0.30973 0.43234 Eigenvalues --- 0.51011 0.58338 0.58597 0.69777 0.74518 Eigenvalues --- 0.81641 0.82378 0.84140 0.95188 0.96781 Eigenvalues --- 1.48130 1.48152 Angle between quadratic step and forces= 59.40 degrees. ClnCor: largest displacement from symmetrization is 1.41D-11 for atom 15. 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 0.000004 -0.000005 0.000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.29872 -0.00002 0.00000 -0.00008 -0.00009 3.29862 Y1 -0.46755 0.00001 0.00000 0.00012 0.00014 -0.46741 Z1 4.60952 0.00000 0.00000 -0.00001 0.00000 4.60952 X2 3.33914 0.00001 0.00000 0.00018 0.00015 3.33929 Y2 -0.52589 -0.00001 0.00000 -0.00004 -0.00001 -0.52590 Z2 6.66212 0.00000 0.00000 -0.00001 0.00000 6.66212 X3 5.05323 0.00000 0.00000 -0.00006 -0.00007 5.05316 Y3 0.05625 0.00000 0.00000 -0.00003 0.00000 0.05625 Z3 3.67219 0.00000 0.00000 -0.00009 -0.00007 3.67212 X4 1.21499 0.00001 0.00000 -0.00006 -0.00006 1.21493 Y4 -1.01778 0.00003 0.00000 0.00008 0.00009 -1.01769 Z4 3.30353 0.00002 0.00000 0.00000 0.00001 3.30354 X5 -0.50113 -0.00001 0.00000 -0.00009 -0.00010 -0.50122 Y5 -1.53004 -0.00001 0.00000 -0.00020 -0.00020 -1.53024 Z5 4.32817 -0.00001 0.00000 -0.00017 -0.00017 4.32800 X6 0.99188 0.00001 0.00000 -0.00002 -0.00001 0.99187 Y6 -0.96685 -0.00003 0.00000 -0.00007 -0.00006 -0.96691 Z6 0.47023 -0.00003 0.00000 -0.00006 -0.00005 0.47018 X7 0.44629 0.00000 0.00000 -0.00015 -0.00013 0.44616 Y7 -2.84716 0.00000 0.00000 0.00000 0.00000 -2.84716 Z7 -0.22650 -0.00001 0.00000 -0.00010 -0.00010 -0.22660 X8 2.83891 0.00000 0.00000 -0.00002 -0.00002 2.83889 Y8 -0.53423 0.00000 0.00000 -0.00003 -0.00001 -0.53424 Z8 -0.37022 0.00001 0.00000 0.00000 0.00001 -0.37020 X9 -0.99188 -0.00001 0.00000 0.00002 0.00001 -0.99187 Y9 0.96685 0.00003 0.00000 0.00007 0.00006 0.96691 Z9 -0.47023 0.00003 0.00000 0.00006 0.00005 -0.47018 X10 -0.44629 0.00000 0.00000 0.00015 0.00013 -0.44616 Y10 2.84716 0.00000 0.00000 0.00000 0.00000 2.84716 Z10 0.22650 0.00001 0.00000 0.00010 0.00010 0.22660 X11 -2.83891 0.00000 0.00000 0.00002 0.00002 -2.83889 Y11 0.53423 0.00000 0.00000 0.00003 0.00001 0.53424 Z11 0.37022 -0.00001 0.00000 0.00000 -0.00001 0.37020 X12 -1.21499 -0.00001 0.00000 0.00006 0.00006 -1.21493 Y12 1.01778 -0.00003 0.00000 -0.00008 -0.00009 1.01769 Z12 -3.30353 -0.00002 0.00000 0.00000 -0.00001 -3.30354 X13 0.50113 0.00001 0.00000 0.00009 0.00010 0.50122 Y13 1.53004 0.00001 0.00000 0.00020 0.00020 1.53024 Z13 -4.32817 0.00001 0.00000 0.00017 0.00017 -4.32800 X14 -3.29872 0.00002 0.00000 0.00008 0.00009 -3.29862 Y14 0.46755 -0.00001 0.00000 -0.00012 -0.00014 0.46741 Z14 -4.60952 0.00000 0.00000 0.00001 0.00000 -4.60952 X15 -5.05323 0.00000 0.00000 0.00006 0.00007 -5.05316 Y15 -0.05625 0.00000 0.00000 0.00003 0.00000 -0.05625 Z15 -3.67219 0.00000 0.00000 0.00009 0.00007 -3.67212 X16 -3.33914 -0.00001 0.00000 -0.00018 -0.00015 -3.33929 Y16 0.52589 0.00001 0.00000 0.00004 0.00001 0.52590 Z16 -6.66212 0.00000 0.00000 0.00001 0.00000 -6.66212 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000200 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-1.383693D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP03|Freq|RB3LYP|6-31G(d)|C6H10|MR308|11-Feb-2011|0||# freq b3lyp/6-31g(d) geom=connectivity||Anti2 freq 1 mr308||0,1|C,1.745 60624,-0.24741877,2.43925209|H,1.76699661,-0.27828656,3.52544356|H,2.6 7405449,0.02976367,1.94323702|C,0.64294466,-0.53858445,1.74815364|H,-0 .26518554,-0.80966002,2.29036991|C,0.52488283,-0.511634,0.24883385|H,0 .23616439,-1.50665133,-0.1198594|H,1.50228393,-0.28270093,-0.19590952| C,-0.52488283,0.511634,-0.24883385|H,-0.23616439,1.50665133,0.1198594| H,-1.50228393,0.28270093,0.19590952|C,-0.64294466,0.53858445,-1.748153 64|H,0.26518554,0.80966002,-2.29036991|C,-1.74560624,0.24741877,-2.439 25209|H,-2.67405449,-0.02976367,-1.94323702|H,-1.76699661,0.27828656,- 3.52544356||Version=IA32W-G09RevB.01|State=1-AG|HF=-234.6117189|RMSD=9 .341e-009|RMSF=1.232e-005|ZeroPoint=0.1425344|Thermal=0.1498839|Dipole =0.,0.,0.|DipoleDeriv=-0.0110046,0.0816508,-0.0969324,0.0905007,-0.276 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TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 11 minutes 50.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 11 14:21:12 2011.