Entering Link 1 = C:\G09W\l1.exe PID= 2764. 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-2012 ****************************************** %chk=H:\Comp lab outputs\Physical\hex3freq.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.55942 0.17884 -0.50423 C -0.55942 -0.17884 0.50423 H 0.24365 -0.15986 -1.50171 H 0.66825 1.26987 -0.5621 H -0.24365 0.15986 1.50171 H -0.66825 -1.26987 0.5621 C -1.88112 0.4455 0.14939 C -2.99808 -0.225 -0.1354 H -1.89646 1.53679 0.11749 H -3.92338 0.28412 -0.39199 H -3.0313 -1.31287 -0.11849 C 1.88112 -0.4455 -0.14939 C 2.99808 0.225 0.1354 H 1.89646 -1.53679 -0.11749 H 3.92338 -0.28412 0.39199 H 3.0313 1.31287 0.11849 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 0.559423 0.178841 -0.504232 2 6 0 -0.559423 -0.178841 0.504232 3 1 0 0.243651 -0.159860 -1.501707 4 1 0 0.668253 1.269867 -0.562104 5 1 0 -0.243651 0.159860 1.501707 6 1 0 -0.668253 -1.269867 0.562104 7 6 0 -1.881118 0.445497 0.149392 8 6 0 -2.998077 -0.224998 -0.135401 9 1 0 -1.896459 1.536789 0.117488 10 1 0 -3.923383 0.284124 -0.391992 11 1 0 -3.031298 -1.312866 -0.118487 12 6 0 1.881118 -0.445497 -0.149392 13 6 0 2.998077 0.224998 0.135401 14 1 0 1.896459 -1.536789 -0.117488 15 1 0 3.923383 -0.284124 0.391992 16 1 0 3.031298 1.312866 0.118487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548145 0.000000 3 H 1.099721 2.160806 0.000000 4 H 1.097967 2.177847 1.762742 0.000000 5 H 2.160806 1.099721 3.059442 2.514559 0.000000 6 H 2.177847 1.097967 2.514559 3.082263 1.762742 7 C 2.540584 1.504190 2.758120 2.772203 2.142812 8 C 3.599295 2.521566 3.518499 3.982295 3.227244 9 H 2.874354 2.209213 3.174977 2.666616 2.558079 10 H 4.485446 3.511949 4.335062 4.699335 4.140286 11 H 3.907335 2.789975 3.737381 4.533651 3.544704 12 C 1.504190 2.540584 2.142812 2.140992 2.758120 13 C 2.521566 3.599295 3.227244 2.646950 3.518499 14 H 2.209213 2.874354 2.558079 3.095721 3.174977 15 H 3.511949 4.485446 4.140286 3.731093 4.335062 16 H 2.789975 3.907335 3.544704 2.459479 3.737381 6 7 8 9 10 6 H 0.000000 7 C 2.140992 0.000000 8 C 2.646950 1.333517 0.000000 9 H 3.095721 1.091866 2.093182 0.000000 10 H 3.731093 2.118958 1.086846 2.436629 0.000000 11 H 2.459479 2.118139 1.088507 3.076375 1.849594 12 C 2.772203 3.877829 4.884195 4.274432 5.855205 13 C 3.982295 4.884195 6.019111 5.067307 6.941776 14 H 2.666616 4.274432 5.067307 4.887568 6.104230 15 H 4.699335 5.855205 6.941776 6.104230 7.906280 16 H 4.533651 4.988498 6.227588 4.932842 7.048864 11 12 13 14 15 11 H 0.000000 12 C 4.988498 0.000000 13 C 6.227588 1.333517 0.000000 14 H 4.932842 1.091866 2.093182 0.000000 15 H 7.048864 2.118958 1.086846 2.436629 0.000000 16 H 6.611029 2.118139 1.088507 3.076375 1.849594 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 0.559423 0.178841 -0.504232 2 6 0 -0.559423 -0.178841 0.504232 3 1 0 0.243651 -0.159860 -1.501707 4 1 0 0.668253 1.269867 -0.562104 5 1 0 -0.243651 0.159860 1.501707 6 1 0 -0.668253 -1.269867 0.562104 7 6 0 -1.881118 0.445497 0.149392 8 6 0 -2.998077 -0.224998 -0.135401 9 1 0 -1.896459 1.536789 0.117488 10 1 0 -3.923383 0.284124 -0.391992 11 1 0 -3.031298 -1.312866 -0.118487 12 6 0 1.881118 -0.445497 -0.149392 13 6 0 2.998077 0.224998 0.135401 14 1 0 1.896459 -1.536789 -0.117488 15 1 0 3.923383 -0.284124 0.391992 16 1 0 3.031298 1.312866 0.118487 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706504 1.3349181 1.3145421 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 211.4885384434 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) = -234.611702839 A.U. after 13 cycles Convg = 0.2155D-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= 7.63D+01 5.71D+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= 1.18D+01 8.55D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 4.87D-01 1.40D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 3.73D-03 1.06D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 1.18D-05 4.13D-04. 21 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 1.20D-08 1.63D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.48D-11 5.14D-07. 1 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.96D-14 2.20D-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 -0.63051 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47486 -0.45811 -0.43915 Alpha occ. eigenvalues -- -0.40099 -0.39954 -0.38019 -0.35063 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15796 0.18783 0.18829 Alpha virt. eigenvalues -- 0.19137 0.20590 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37743 0.48795 0.51644 0.53033 Alpha virt. eigenvalues -- 0.53182 0.54847 0.58045 0.60564 0.60754 Alpha virt. eigenvalues -- 0.65080 0.66974 0.67848 0.68782 0.70381 Alpha virt. eigenvalues -- 0.74650 0.76293 0.79363 0.83500 0.84899 Alpha virt. eigenvalues -- 0.86693 0.87554 0.90041 0.90130 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95921 0.96569 0.99380 1.10446 Alpha virt. eigenvalues -- 1.17509 1.18920 1.30465 1.30975 1.33680 Alpha virt. eigenvalues -- 1.37829 1.47345 1.48764 1.60917 1.62160 Alpha virt. eigenvalues -- 1.67723 1.71127 1.75443 1.85539 1.90204 Alpha virt. eigenvalues -- 1.91171 1.94119 1.98940 1.99924 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13630 2.20150 2.23359 2.25374 Alpha virt. eigenvalues -- 2.34895 2.35735 2.41820 2.46366 2.51928 Alpha virt. eigenvalues -- 2.59881 2.61735 2.78447 2.78811 2.85132 Alpha virt. eigenvalues -- 2.93619 4.10563 4.12836 4.18607 4.32167 Alpha virt. eigenvalues -- 4.39387 4.51475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054573 0.351923 0.363102 0.367797 -0.043999 -0.038447 2 C 0.351923 5.054573 -0.043999 -0.038447 0.363102 0.367797 3 H 0.363102 -0.043999 0.596267 -0.035492 0.006300 -0.004591 4 H 0.367797 -0.038447 -0.035492 0.597700 -0.004591 0.005352 5 H -0.043999 0.363102 0.006300 -0.004591 0.596267 -0.035492 6 H -0.038447 0.367797 -0.004591 0.005352 -0.035492 0.597700 7 C -0.041045 0.388354 0.000499 -0.002063 -0.032383 -0.037937 8 C -0.001603 -0.032351 0.001655 0.000082 0.000825 -0.006777 9 H -0.002103 -0.056889 -0.000168 0.004040 -0.001959 0.005400 10 H -0.000103 0.004904 -0.000051 0.000005 -0.000207 0.000054 11 H 0.000191 -0.012410 0.000066 0.000020 0.000154 0.007090 12 C 0.388354 -0.041045 -0.032383 -0.037937 0.000499 -0.002063 13 C -0.032351 -0.001603 0.000825 -0.006777 0.001655 0.000082 14 H -0.056889 -0.002103 -0.001959 0.005400 -0.000168 0.004040 15 H 0.004904 -0.000103 -0.000207 0.000054 -0.000051 0.000005 16 H -0.012410 0.000191 0.000154 0.007090 0.000066 0.000020 7 8 9 10 11 12 1 C -0.041045 -0.001603 -0.002103 -0.000103 0.000191 0.388354 2 C 0.388354 -0.032351 -0.056889 0.004904 -0.012410 -0.041045 3 H 0.000499 0.001655 -0.000168 -0.000051 0.000066 -0.032383 4 H -0.002063 0.000082 0.004040 0.000005 0.000020 -0.037937 5 H -0.032383 0.000825 -0.001959 -0.000207 0.000154 0.000499 6 H -0.037937 -0.006777 0.005400 0.000054 0.007090 -0.002063 7 C 4.770364 0.684998 0.367102 -0.024702 -0.035273 0.003961 8 C 0.684998 5.007037 -0.047490 0.365378 0.368722 -0.000045 9 H 0.367102 -0.047490 0.610139 -0.008201 0.006120 0.000030 10 H -0.024702 0.365378 -0.008201 0.568443 -0.043775 0.000002 11 H -0.035273 0.368722 0.006120 -0.043775 0.574895 -0.000008 12 C 0.003961 -0.000045 0.000030 0.000002 -0.000008 4.770364 13 C -0.000045 -0.000001 0.000000 0.000000 0.000000 0.684998 14 H 0.000030 0.000000 0.000006 0.000000 0.000000 0.367102 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024702 16 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.035273 13 14 15 16 1 C -0.032351 -0.056889 0.004904 -0.012410 2 C -0.001603 -0.002103 -0.000103 0.000191 3 H 0.000825 -0.001959 -0.000207 0.000154 4 H -0.006777 0.005400 0.000054 0.007090 5 H 0.001655 -0.000168 -0.000051 0.000066 6 H 0.000082 0.004040 0.000005 0.000020 7 C -0.000045 0.000030 0.000002 -0.000008 8 C -0.000001 0.000000 0.000000 0.000000 9 H 0.000000 0.000006 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.684998 0.367102 -0.024702 -0.035273 13 C 5.007037 -0.047490 0.365378 0.368722 14 H -0.047490 0.610139 -0.008201 0.006120 15 H 0.365378 -0.008201 0.568443 -0.043775 16 H 0.368722 0.006120 -0.043775 0.574895 Mulliken atomic charges: 1 1 C -0.301896 2 C -0.301896 3 H 0.149982 4 H 0.137767 5 H 0.149982 6 H 0.137767 7 C -0.041854 8 C -0.340432 9 H 0.123974 10 H 0.138252 11 H 0.134207 12 C -0.041854 13 C -0.340432 14 H 0.123974 15 H 0.138252 16 H 0.134207 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014148 2 C -0.014148 7 C 0.082120 8 C -0.067973 12 C 0.082120 13 C -0.067973 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.103700 2 C 0.103700 3 H -0.043759 4 H -0.041185 5 H -0.043759 6 H -0.041185 7 C 0.069930 8 C -0.106864 9 H -0.013611 10 H 0.013846 11 H 0.017941 12 C 0.069930 13 C -0.106864 14 H -0.013611 15 H 0.013846 16 H 0.017941 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018757 2 C 0.018757 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.056320 8 C -0.075076 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.056320 13 C -0.075076 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.1829 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= -38.3819 YY= -35.7638 ZZ= -40.5726 XY= -0.0864 XZ= 1.1518 YZ= 0.1067 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1425 YY= 2.4757 ZZ= -2.3332 XY= -0.0864 XZ= 1.1518 YZ= 0.1067 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= -1038.2728 YYYY= -100.1750 ZZZZ= -84.2088 XXXY= -8.1909 XXXZ= 27.9088 YYYX= -0.5042 YYYZ= 0.9527 ZZZX= -0.2548 ZZZY= 2.0317 XXYY= -187.2600 XXZZ= -215.7666 YYZZ= -33.3425 XXYZ= -1.7174 YYXZ= 0.3360 ZZXY= -0.8801 N-N= 2.114885384434D+02 E-N=-9.649437346197D+02 KE= 2.322230902014D+02 Symmetry AG KE= 1.176805808653D+02 Symmetry AU KE= 1.145425093360D+02 Exact polarizability: 93.120 8.566 58.948 9.530 1.175 37.814 Approx polarizability: 117.151 19.619 87.965 15.925 4.384 53.978 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 --- -18.4896 -11.7064 -0.0012 -0.0011 -0.0011 1.9401 Low frequencies --- 72.7480 80.1516 120.0346 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 -- 72.7480 80.1516 120.0302 Red. masses -- 2.7189 2.6702 2.4714 Frc consts -- 0.0085 0.0101 0.0210 IR Inten -- 0.0185 0.1186 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 0.05 -0.06 -0.09 -0.10 2 6 -0.04 -0.01 0.13 0.01 0.18 0.05 0.06 0.09 0.10 3 1 -0.05 -0.03 0.14 -0.05 0.30 0.03 -0.19 -0.25 0.00 4 1 -0.04 -0.01 0.10 0.11 0.18 0.15 -0.06 -0.10 -0.29 5 1 -0.05 -0.03 0.14 -0.05 0.30 0.03 0.19 0.25 0.00 6 1 -0.04 -0.01 0.10 0.11 0.18 0.15 0.06 0.10 0.29 7 6 -0.02 0.00 0.10 -0.05 0.00 -0.05 0.03 0.04 0.13 8 6 0.05 0.01 -0.22 0.04 -0.18 -0.01 0.13 -0.02 -0.10 9 1 -0.07 0.01 0.32 -0.19 -0.01 -0.17 -0.06 0.04 0.28 10 1 0.07 0.02 -0.26 -0.02 -0.33 -0.10 0.11 -0.07 -0.12 11 1 0.10 0.00 -0.45 0.19 -0.18 0.11 0.23 -0.02 -0.27 12 6 -0.02 0.00 0.10 -0.05 0.00 -0.05 -0.03 -0.04 -0.13 13 6 0.05 0.01 -0.22 0.04 -0.18 -0.01 -0.13 0.02 0.10 14 1 -0.07 0.01 0.32 -0.19 -0.01 -0.17 0.06 -0.04 -0.28 15 1 0.07 0.02 -0.26 -0.02 -0.33 -0.10 -0.11 0.07 0.12 16 1 0.10 0.00 -0.45 0.19 -0.18 0.11 -0.23 0.02 0.27 4 5 6 AU AG AG Frequencies -- 219.7842 348.8492 394.2972 Red. masses -- 1.7686 2.4946 1.9800 Frc consts -- 0.0503 0.1789 0.1814 IR Inten -- 0.1591 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 0.08 -0.01 0.06 -0.03 0.08 2 6 -0.02 -0.04 0.13 0.07 -0.08 0.01 -0.06 0.03 -0.08 3 1 -0.10 0.05 0.13 -0.11 0.22 -0.04 0.09 0.17 0.00 4 1 -0.03 -0.03 0.21 -0.05 0.09 0.16 0.23 -0.04 0.24 5 1 -0.10 0.05 0.13 0.11 -0.22 0.04 -0.09 -0.17 0.00 6 1 -0.03 -0.03 0.21 0.05 -0.09 -0.16 -0.23 0.04 -0.24 7 6 0.04 -0.02 -0.10 0.17 -0.01 -0.04 -0.03 0.15 -0.02 8 6 -0.01 0.04 -0.03 0.16 0.01 0.02 0.08 -0.05 0.04 9 1 0.17 -0.03 -0.41 0.29 -0.01 -0.29 -0.12 0.15 0.09 10 1 0.08 0.10 -0.27 0.21 -0.01 -0.18 -0.08 -0.29 0.15 11 1 -0.17 0.05 0.27 0.11 0.01 0.28 0.38 -0.06 -0.01 12 6 0.04 -0.02 -0.10 -0.17 0.01 0.04 0.03 -0.15 0.02 13 6 -0.01 0.04 -0.03 -0.16 -0.01 -0.02 -0.08 0.05 -0.04 14 1 0.17 -0.03 -0.41 -0.29 0.01 0.29 0.12 -0.15 -0.09 15 1 0.08 0.10 -0.27 -0.21 0.01 0.18 0.08 0.29 -0.15 16 1 -0.17 0.05 0.27 -0.11 -0.01 -0.28 -0.38 0.06 0.01 7 8 9 AU AG AU Frequencies -- 461.6888 625.6709 669.4102 Red. masses -- 1.9584 1.5572 1.4833 Frc consts -- 0.2460 0.3592 0.3916 IR Inten -- 2.8941 0.0000 20.0234 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.06 0.00 0.03 0.01 -0.04 -0.03 -0.03 0.05 2 6 0.10 0.06 0.00 -0.03 -0.01 0.04 -0.03 -0.03 0.05 3 1 0.06 0.27 -0.05 -0.09 0.18 -0.06 -0.18 0.13 0.04 4 1 0.29 0.05 0.18 0.11 0.01 0.11 -0.06 -0.02 0.20 5 1 0.06 0.27 -0.05 0.09 -0.18 0.06 -0.18 0.13 0.04 6 1 0.29 0.05 0.18 -0.11 -0.01 -0.11 -0.06 -0.02 0.20 7 6 0.00 -0.13 0.01 -0.08 0.04 0.11 0.04 0.01 -0.12 8 6 -0.10 0.03 -0.02 -0.03 -0.01 -0.03 0.01 0.01 0.02 9 1 -0.04 -0.13 0.10 -0.03 0.03 -0.23 -0.01 0.02 0.21 10 1 0.00 0.26 0.10 0.05 -0.09 -0.49 -0.13 -0.02 0.47 11 1 -0.33 0.03 -0.18 -0.06 -0.01 0.31 0.14 0.00 -0.28 12 6 0.00 -0.13 0.01 0.08 -0.04 -0.11 0.04 0.01 -0.12 13 6 -0.10 0.03 -0.02 0.03 0.01 0.03 0.01 0.01 0.02 14 1 -0.04 -0.13 0.10 0.03 -0.03 0.23 -0.01 0.02 0.21 15 1 0.00 0.26 0.10 -0.05 0.09 0.49 -0.13 -0.02 0.47 16 1 -0.33 0.03 -0.18 0.06 0.01 -0.31 0.14 0.00 -0.28 10 11 12 AU AU AG Frequencies -- 787.7997 938.1917 938.6563 Red. masses -- 1.2182 2.0455 1.3482 Frc consts -- 0.4455 1.0608 0.6999 IR Inten -- 4.0254 8.8993 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 -0.05 0.14 -0.06 0.04 -0.01 0.03 -0.02 2 6 -0.04 -0.05 -0.05 0.14 -0.06 0.04 0.01 -0.03 0.02 3 1 0.16 0.39 -0.26 0.16 -0.07 0.04 -0.02 0.00 -0.01 4 1 -0.05 -0.02 0.46 0.18 -0.07 0.04 -0.05 0.03 -0.04 5 1 0.16 0.39 -0.26 0.16 -0.07 0.04 0.02 0.00 0.01 6 1 -0.05 -0.02 0.46 0.18 -0.07 0.04 0.05 -0.03 0.04 7 6 -0.01 0.01 0.04 -0.06 0.06 -0.04 -0.02 0.01 0.02 8 6 0.02 0.01 0.00 -0.11 0.03 0.02 0.01 0.01 -0.11 9 1 0.09 0.01 0.00 0.04 0.07 0.02 0.05 0.01 0.00 10 1 0.00 -0.06 -0.10 -0.26 -0.36 -0.25 -0.20 -0.08 0.46 11 1 0.10 0.01 0.05 0.32 0.01 -0.13 -0.02 0.02 0.46 12 6 -0.01 0.01 0.04 -0.06 0.06 -0.04 0.02 -0.01 -0.02 13 6 0.02 0.01 0.00 -0.11 0.03 0.02 -0.01 -0.01 0.11 14 1 0.09 0.01 0.00 0.04 0.07 0.02 -0.05 -0.01 0.00 15 1 0.00 -0.06 -0.10 -0.26 -0.36 -0.25 0.20 0.08 -0.46 16 1 0.10 0.01 0.05 0.32 0.01 -0.13 0.02 -0.02 -0.46 13 14 15 AU AG AG Frequencies -- 940.1177 941.7818 1002.0316 Red. masses -- 1.4020 1.4225 1.8520 Frc consts -- 0.7301 0.7433 1.0956 IR Inten -- 64.7218 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.01 0.00 -0.10 0.04 0.15 0.03 0.08 2 6 -0.04 0.02 -0.01 0.00 0.10 -0.04 -0.15 -0.03 -0.08 3 1 -0.06 0.02 0.00 -0.04 0.11 -0.01 0.38 -0.30 0.11 4 1 -0.05 0.02 -0.02 0.19 -0.10 0.19 0.03 0.02 -0.22 5 1 -0.06 0.02 0.00 0.04 -0.11 0.01 -0.38 0.30 -0.11 6 1 -0.05 0.02 -0.02 -0.19 0.10 -0.19 -0.03 -0.02 0.22 7 6 0.03 -0.02 -0.03 0.02 -0.02 0.03 0.02 -0.04 0.06 8 6 0.00 -0.01 0.12 0.06 -0.05 -0.02 0.06 0.01 0.00 9 1 -0.02 -0.02 0.01 -0.23 -0.03 -0.07 0.14 -0.04 0.21 10 1 0.21 0.09 -0.44 0.21 0.32 0.16 0.14 0.07 -0.15 11 1 0.04 -0.02 -0.47 -0.38 -0.03 0.06 -0.02 0.02 0.24 12 6 0.03 -0.02 -0.03 -0.02 0.02 -0.03 -0.02 0.04 -0.06 13 6 0.00 -0.01 0.12 -0.06 0.05 0.02 -0.06 -0.01 0.00 14 1 -0.02 -0.02 0.01 0.23 0.03 0.07 -0.14 0.04 -0.21 15 1 0.21 0.09 -0.44 -0.21 -0.32 -0.16 -0.14 -0.07 0.15 16 1 0.04 -0.02 -0.47 0.38 0.03 -0.06 0.02 -0.02 -0.24 16 17 18 AG AU AG Frequencies -- 1033.7536 1035.9770 1042.7198 Red. masses -- 2.5066 1.0877 1.3180 Frc consts -- 1.5782 0.6878 0.8443 IR Inten -- 0.0000 19.7412 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.05 0.20 0.01 0.00 0.01 0.00 0.00 -0.07 2 6 0.15 0.05 -0.20 0.01 0.00 0.01 0.00 0.00 0.07 3 1 -0.15 -0.16 0.24 0.11 -0.05 -0.01 -0.03 0.09 -0.09 4 1 -0.35 -0.04 0.11 -0.08 0.01 0.03 0.05 0.01 0.06 5 1 0.15 0.16 -0.24 0.11 -0.05 -0.01 0.03 -0.09 0.09 6 1 0.35 0.04 -0.11 -0.08 0.01 0.03 -0.05 -0.01 -0.06 7 6 -0.02 0.01 0.02 -0.02 0.02 0.05 0.02 0.01 -0.09 8 6 -0.03 0.02 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 9 1 -0.03 0.01 0.22 0.05 0.00 -0.54 -0.20 0.02 0.55 10 1 -0.03 -0.10 -0.25 -0.03 0.05 0.24 0.05 0.00 -0.18 11 1 0.02 0.02 0.27 0.02 -0.02 -0.34 -0.10 0.00 0.27 12 6 0.02 -0.01 -0.02 -0.02 0.02 0.05 -0.02 -0.01 0.09 13 6 0.03 -0.02 0.01 0.00 -0.01 0.00 0.01 0.00 -0.01 14 1 0.03 -0.01 -0.22 0.05 0.00 -0.54 0.20 -0.02 -0.55 15 1 0.03 0.10 0.25 -0.03 0.05 0.24 -0.05 0.00 0.18 16 1 -0.02 -0.02 -0.27 0.02 -0.02 -0.34 0.10 0.00 -0.27 19 20 21 AU AG AU Frequencies -- 1067.9411 1203.2116 1250.9431 Red. masses -- 1.3468 2.0978 1.4166 Frc consts -- 0.9050 1.7894 1.3061 IR Inten -- 9.5823 0.0000 0.5901 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.02 -0.02 0.15 0.01 -0.03 0.07 0.02 2 6 -0.06 0.04 -0.02 0.02 -0.15 -0.01 -0.03 0.07 0.02 3 1 -0.30 0.06 0.04 -0.07 -0.14 0.12 0.46 -0.11 -0.07 4 1 0.27 0.00 -0.13 -0.24 0.15 -0.27 -0.42 0.10 -0.04 5 1 -0.30 0.06 0.04 0.07 0.14 -0.12 0.46 -0.11 -0.07 6 1 0.27 0.00 -0.13 0.24 -0.15 0.27 -0.42 0.10 -0.04 7 6 0.02 -0.07 0.04 -0.06 0.13 -0.02 0.06 -0.08 -0.02 8 6 -0.01 0.05 -0.01 0.05 -0.05 0.01 -0.04 0.03 -0.01 9 1 0.40 -0.07 -0.08 -0.29 0.12 -0.07 0.07 -0.08 0.07 10 1 -0.13 -0.17 0.01 0.18 0.21 0.04 -0.13 -0.14 0.01 11 1 0.29 0.04 -0.01 -0.26 -0.04 -0.07 0.14 0.02 0.02 12 6 0.02 -0.07 0.04 0.06 -0.13 0.02 0.06 -0.08 -0.02 13 6 -0.01 0.05 -0.01 -0.05 0.05 -0.01 -0.04 0.03 -0.01 14 1 0.40 -0.07 -0.08 0.29 -0.12 0.07 0.07 -0.08 0.07 15 1 -0.13 -0.17 0.01 -0.18 -0.21 -0.04 -0.13 -0.14 0.01 16 1 0.29 0.04 -0.01 0.26 0.04 0.07 0.14 0.02 0.02 22 23 24 AU AG AG Frequencies -- 1288.8432 1323.0228 1339.0569 Red. masses -- 1.2805 1.1077 1.2604 Frc consts -- 1.2532 1.1424 1.3316 IR Inten -- 6.4704 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.04 0.03 0.02 0.03 0.01 0.04 0.02 2 6 -0.08 0.00 0.04 -0.03 -0.02 -0.03 -0.01 -0.04 -0.02 3 1 0.44 -0.04 -0.11 -0.45 -0.02 0.20 -0.18 -0.03 0.11 4 1 0.45 -0.06 -0.13 0.35 -0.02 -0.15 0.22 0.01 -0.14 5 1 0.44 -0.04 -0.11 0.45 0.02 -0.20 0.18 0.03 -0.11 6 1 0.45 -0.06 -0.13 -0.35 0.02 0.15 -0.22 -0.01 0.14 7 6 -0.02 0.03 -0.04 0.02 0.01 -0.01 0.02 -0.06 0.00 8 6 0.01 -0.03 0.01 -0.02 -0.03 0.00 0.01 0.07 0.00 9 1 0.18 0.03 0.07 0.26 0.02 0.10 -0.53 -0.08 -0.13 10 1 0.06 0.08 0.06 -0.04 -0.06 0.00 -0.03 -0.02 -0.01 11 1 -0.07 -0.02 -0.04 -0.14 -0.03 -0.04 0.25 0.06 0.07 12 6 -0.02 0.03 -0.04 -0.02 -0.01 0.01 -0.02 0.06 0.00 13 6 0.01 -0.03 0.01 0.02 0.03 0.00 -0.01 -0.07 0.00 14 1 0.18 0.03 0.07 -0.26 -0.02 -0.10 0.53 0.08 0.13 15 1 0.06 0.08 0.06 0.04 0.06 0.00 0.03 0.02 0.01 16 1 -0.07 -0.02 -0.04 0.14 0.03 0.04 -0.25 -0.06 -0.07 25 26 27 AU AG AG Frequencies -- 1343.1286 1384.1133 1473.7070 Red. masses -- 1.2401 1.4035 1.1813 Frc consts -- 1.3181 1.5841 1.5116 IR Inten -- 1.3918 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 0.01 0.03 -0.41 0.00 0.14 -0.01 0.17 -0.06 4 1 -0.21 0.05 0.02 -0.45 0.03 0.21 0.09 -0.02 -0.19 5 1 -0.07 0.01 0.03 0.41 0.00 -0.14 0.01 -0.17 0.06 6 1 -0.21 0.05 0.02 0.45 -0.03 -0.21 -0.09 0.02 0.19 7 6 0.01 0.06 0.01 -0.01 -0.02 -0.02 -0.07 -0.01 -0.02 8 6 -0.03 -0.07 -0.01 0.01 0.01 0.00 -0.01 -0.02 0.00 9 1 0.55 0.07 0.15 0.00 -0.02 -0.01 0.17 -0.01 0.06 10 1 -0.03 -0.06 -0.02 0.07 0.11 0.04 0.22 0.41 0.05 11 1 -0.30 -0.07 -0.07 0.14 0.01 0.01 0.39 -0.02 0.11 12 6 0.01 0.06 0.01 0.01 0.02 0.02 0.07 0.01 0.02 13 6 -0.03 -0.07 -0.01 -0.01 -0.01 0.00 0.01 0.02 0.00 14 1 0.55 0.07 0.15 0.00 0.02 0.01 -0.17 0.01 -0.06 15 1 -0.03 -0.06 -0.02 -0.07 -0.11 -0.04 -0.22 -0.41 -0.05 16 1 -0.30 -0.07 -0.07 -0.14 -0.01 -0.01 -0.39 0.02 -0.11 28 29 30 AU AG AU Frequencies -- 1476.2183 1508.5765 1523.2268 Red. masses -- 1.1822 1.1099 1.1069 Frc consts -- 1.5179 1.4882 1.5131 IR Inten -- 1.5101 0.0000 5.6213 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 -0.46 0.13 0.00 0.47 -0.13 4 1 0.08 -0.02 -0.10 0.20 0.03 0.44 -0.16 -0.03 -0.46 5 1 -0.01 0.11 -0.04 -0.02 0.46 -0.13 0.00 0.47 -0.13 6 1 0.08 -0.02 -0.10 -0.20 -0.03 -0.44 -0.16 -0.03 -0.46 7 6 0.07 0.01 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 8 6 0.02 0.03 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 9 1 -0.20 0.01 -0.06 0.05 0.00 0.00 0.02 0.00 -0.02 10 1 -0.23 -0.43 -0.05 0.06 0.13 0.02 0.04 0.08 0.01 11 1 -0.41 0.02 -0.11 0.12 -0.01 0.02 0.08 -0.01 0.01 12 6 0.07 0.01 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 13 6 0.02 0.03 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 14 1 -0.20 0.01 -0.06 -0.05 0.00 0.00 0.02 0.00 -0.02 15 1 -0.23 -0.43 -0.05 -0.06 -0.13 -0.02 0.04 0.08 0.01 16 1 -0.41 0.02 -0.11 -0.12 0.01 -0.02 0.08 -0.01 0.01 31 32 33 AG AU AG Frequencies -- 1730.9524 1734.2445 3021.6977 Red. masses -- 4.4550 4.5026 1.0619 Frc consts -- 7.8645 7.9788 5.7125 IR Inten -- 0.0000 18.1428 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.01 -0.05 -0.01 -0.01 -0.01 0.01 -0.05 2 6 0.04 0.01 0.01 -0.05 -0.01 -0.01 0.01 -0.01 0.05 3 1 -0.10 0.03 0.00 -0.07 0.03 -0.01 0.18 0.20 0.57 4 1 0.11 -0.01 0.02 0.13 -0.02 0.02 -0.04 -0.32 0.00 5 1 0.10 -0.03 0.00 -0.07 0.03 -0.01 -0.18 -0.20 -0.57 6 1 -0.11 0.01 -0.02 0.13 -0.02 0.02 0.04 0.32 0.00 7 6 -0.26 -0.11 -0.07 0.27 0.11 0.07 0.00 0.00 0.00 8 6 0.22 0.12 0.06 -0.22 -0.12 -0.06 0.00 0.00 0.00 9 1 0.25 -0.13 0.07 -0.26 0.12 -0.07 0.00 0.02 0.00 10 1 0.02 -0.32 0.02 -0.03 0.32 -0.02 0.00 0.00 0.00 11 1 -0.31 0.17 -0.09 0.30 -0.17 0.08 0.00 -0.01 0.00 12 6 0.26 0.11 0.07 0.27 0.11 0.07 0.00 0.00 0.00 13 6 -0.22 -0.12 -0.06 -0.22 -0.12 -0.06 0.00 0.00 0.00 14 1 -0.25 0.13 -0.07 -0.26 0.12 -0.07 0.00 -0.02 0.00 15 1 -0.02 0.32 -0.02 -0.03 0.32 -0.02 0.00 0.00 0.00 16 1 0.31 -0.17 0.09 0.30 -0.17 0.08 0.00 0.01 0.00 34 35 36 AU AG AU Frequencies -- 3031.3337 3060.3018 3080.3253 Red. masses -- 1.0613 1.0982 1.1025 Frc consts -- 5.7459 6.0599 6.1635 IR Inten -- 53.6391 0.0000 35.8414 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.05 -0.01 -0.06 -0.02 -0.01 -0.06 -0.03 2 6 -0.01 0.02 -0.05 0.01 0.06 0.02 -0.01 -0.06 -0.03 3 1 0.17 0.19 0.54 0.09 0.09 0.28 0.10 0.11 0.34 4 1 -0.04 -0.38 0.01 0.06 0.63 -0.03 0.06 0.58 -0.03 5 1 0.17 0.19 0.54 -0.09 -0.09 -0.28 0.10 0.11 0.34 6 1 -0.04 -0.38 0.01 -0.06 -0.63 0.03 0.06 0.58 -0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 11 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 16 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 37 38 39 AG AU AU Frequencies -- 3135.9215 3136.9803 3155.4733 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2773 6.2814 6.2551 IR Inten -- 0.0000 56.0548 14.7169 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 -0.01 0.00 -0.01 0.00 5 1 0.01 0.01 0.03 0.02 0.01 0.05 -0.01 0.00 -0.01 6 1 0.00 0.04 0.00 0.01 0.10 -0.01 0.00 -0.01 0.00 7 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 8 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 -0.01 9 1 -0.01 0.67 -0.02 -0.01 0.67 -0.02 0.00 -0.16 0.00 10 1 0.14 -0.08 0.04 0.14 -0.08 0.04 0.34 -0.20 0.09 11 1 0.00 0.10 0.00 0.00 0.09 0.00 0.01 0.55 -0.01 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 13 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 -0.01 14 1 0.01 -0.67 0.02 -0.01 0.67 -0.02 0.00 -0.16 0.00 15 1 -0.14 0.08 -0.04 0.14 -0.08 0.04 0.34 -0.20 0.09 16 1 0.00 -0.10 0.00 0.00 0.09 0.00 0.01 0.55 -0.01 40 41 42 AG AG AU Frequencies -- 3155.7322 3233.8902 3233.9172 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2577 6.8734 6.8736 IR Inten -- 0.0000 0.0000 45.4822 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 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 7 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 6 0.03 0.03 0.01 -0.04 0.06 -0.01 -0.04 0.06 -0.01 9 1 0.00 0.17 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 10 1 -0.34 0.20 -0.09 0.47 -0.26 0.13 0.47 -0.26 0.13 11 1 -0.01 -0.55 0.01 -0.02 -0.43 0.01 -0.02 -0.43 0.01 12 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 13 6 -0.03 -0.03 -0.01 0.04 -0.06 0.01 -0.04 0.06 -0.01 14 1 0.00 -0.17 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 15 1 0.34 -0.20 0.09 -0.47 0.26 -0.13 0.47 -0.26 0.13 16 1 0.01 0.55 -0.01 0.02 0.43 -0.01 -0.02 -0.43 0.01 ------------------- - 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 -- 110.920041351.949051372.90488 X 0.99999 -0.00034 0.00534 Y 0.00003 0.99834 0.05763 Z -0.00535 -0.05763 0.99832 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78087 0.06407 0.06309 Rotational constants (GHZ): 16.27065 1.33492 1.31454 Zero-point vibrational energy 374110.7 (Joules/Mol) 89.41459 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.67 115.32 172.70 316.22 501.92 (Kelvin) 567.31 664.27 900.20 963.13 1133.47 1349.85 1350.52 1352.62 1355.01 1441.70 1487.34 1490.54 1500.24 1536.53 1731.15 1799.83 1854.36 1903.53 1926.60 1932.46 1991.43 2120.33 2123.95 2170.50 2191.58 2490.45 2495.19 4347.54 4361.41 4403.09 4431.90 4511.89 4513.41 4540.02 4540.39 4652.84 4652.88 Zero-point correction= 0.142491 (Hartree/Particle) Thermal correction to Energy= 0.149847 Thermal correction to Enthalpy= 0.150791 Thermal correction to Gibbs Free Energy= 0.110882 Sum of electronic and zero-point Energies= -234.469212 Sum of electronic and thermal Energies= -234.461856 Sum of electronic and thermal Enthalpies= -234.460912 Sum of electronic and thermal Free Energies= -234.500821 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.030 25.466 83.996 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.253 19.504 18.043 Vibration 1 0.599 1.967 4.078 Vibration 2 0.600 1.963 3.887 Vibration 3 0.609 1.933 3.100 Vibration 4 0.647 1.811 1.961 Vibration 5 0.726 1.578 1.171 Vibration 6 0.761 1.482 0.984 Vibration 7 0.819 1.335 0.761 Q Log10(Q) Ln(Q) Total Bot 0.995056D-51 -51.002152 -117.436796 Total V=0 0.346037D+15 14.539122 33.477566 Vib (Bot) 0.209603D-63 -63.678602 -146.625399 Vib (Bot) 1 0.283396D+01 0.452393 1.041673 Vib (Bot) 2 0.256937D+01 0.409826 0.943659 Vib (Bot) 3 0.170254D+01 0.231097 0.532120 Vib (Bot) 4 0.900072D+00 -0.045723 -0.105280 Vib (Bot) 5 0.529275D+00 -0.276319 -0.636247 Vib (Bot) 6 0.453914D+00 -0.343026 -0.789847 Vib (Bot) 7 0.367889D+00 -0.434283 -0.999974 Vib (V=0) 0.728908D+02 1.862673 4.288963 Vib (V=0) 1 0.337773D+01 0.528624 1.217203 Vib (V=0) 2 0.311756D+01 0.493815 1.137052 Vib (V=0) 3 0.227444D+01 0.356874 0.821734 Vib (V=0) 4 0.152963D+01 0.184585 0.425023 Vib (V=0) 5 0.122810D+01 0.089234 0.205470 Vib (V=0) 6 0.117531D+01 0.070151 0.161529 Vib (V=0) 7 0.112076D+01 0.049512 0.114007 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162425D+06 5.210652 11.997969 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014741 0.000015492 -0.000035464 2 6 0.000014741 -0.000015492 0.000035464 3 1 -0.000008403 0.000003634 0.000002335 4 1 0.000001336 -0.000004002 0.000008652 5 1 0.000008403 -0.000003634 -0.000002335 6 1 -0.000001336 0.000004002 -0.000008652 7 6 -0.000020171 -0.000006186 -0.000027199 8 6 0.000014487 0.000014268 -0.000005785 9 1 0.000008150 0.000002174 0.000016260 10 1 -0.000009208 -0.000006605 0.000009585 11 1 -0.000002816 -0.000005059 0.000005208 12 6 0.000020171 0.000006186 0.000027199 13 6 -0.000014487 -0.000014268 0.000005785 14 1 -0.000008150 -0.000002174 -0.000016260 15 1 0.000009208 0.000006605 -0.000009585 16 1 0.000002816 0.000005059 -0.000005208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035464 RMS 0.000013142 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 --- 0.00052 0.00067 0.00132 0.00351 0.01123 Eigenvalues --- 0.01252 0.01447 0.02851 0.02996 0.03445 Eigenvalues --- 0.04584 0.04837 0.06021 0.06190 0.06673 Eigenvalues --- 0.07622 0.08234 0.08785 0.08858 0.11707 Eigenvalues --- 0.13024 0.14215 0.15229 0.17126 0.17253 Eigenvalues --- 0.20252 0.21386 0.24103 0.30956 0.43226 Eigenvalues --- 0.50991 0.58331 0.58568 0.69747 0.74483 Eigenvalues --- 0.81595 0.82359 0.84114 0.95198 0.96773 Eigenvalues --- 1.48124 1.48145 Angle between quadratic step and forces= 60.33 degrees. ClnCor: largest displacement from symmetrization is 1.05D-11 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 1.05716 -0.00001 0.00000 -0.00004 -0.00003 1.05713 Y1 0.33796 0.00002 0.00000 -0.00002 -0.00003 0.33793 Z1 -0.95286 -0.00004 0.00000 -0.00007 -0.00006 -0.95292 X2 -1.05716 0.00001 0.00000 0.00004 0.00003 -1.05713 Y2 -0.33796 -0.00002 0.00000 0.00002 0.00003 -0.33793 Z2 0.95286 0.00004 0.00000 0.00007 0.00006 0.95292 X3 0.46043 -0.00001 0.00000 -0.00016 -0.00013 0.46030 Y3 -0.30209 0.00000 0.00000 -0.00009 -0.00009 -0.30218 Z3 -2.83782 0.00000 0.00000 0.00000 0.00000 -2.83781 X4 1.26282 0.00000 0.00000 0.00002 0.00004 1.26285 Y4 2.39970 0.00000 0.00000 -0.00005 -0.00005 2.39965 Z4 -1.06222 0.00001 0.00000 -0.00001 0.00000 -1.06222 X5 -0.46043 0.00001 0.00000 0.00016 0.00013 -0.46030 Y5 0.30209 0.00000 0.00000 0.00009 0.00009 0.30218 Z5 2.83782 0.00000 0.00000 0.00000 0.00000 2.83781 X6 -1.26282 0.00000 0.00000 -0.00002 -0.00004 -1.26285 Y6 -2.39970 0.00000 0.00000 0.00005 0.00005 -2.39965 Z6 1.06222 -0.00001 0.00000 0.00001 0.00000 1.06222 X7 -3.55480 -0.00002 0.00000 0.00004 0.00004 -3.55476 Y7 0.84187 -0.00001 0.00000 0.00006 0.00008 0.84194 Z7 0.28231 -0.00003 0.00000 -0.00010 -0.00014 0.28217 X8 -5.66554 0.00001 0.00000 0.00009 0.00009 -5.66546 Y8 -0.42518 0.00001 0.00000 0.00003 0.00005 -0.42513 Z8 -0.25587 -0.00001 0.00000 -0.00013 -0.00019 -0.25606 X9 -3.58379 0.00001 0.00000 0.00014 0.00015 -3.58364 Y9 2.90411 0.00000 0.00000 0.00008 0.00010 2.90421 Z9 0.22202 0.00002 0.00000 0.00026 0.00022 0.22225 X10 -7.41412 -0.00001 0.00000 -0.00012 -0.00011 -7.41423 Y10 0.53692 -0.00001 0.00000 -0.00020 -0.00017 0.53674 Z10 -0.74076 0.00001 0.00000 0.00011 0.00004 -0.74071 X11 -5.72832 0.00000 0.00000 0.00017 0.00017 -5.72816 Y11 -2.48096 -0.00001 0.00000 0.00001 0.00003 -2.48093 Z11 -0.22391 0.00001 0.00000 0.00004 -0.00001 -0.22392 X12 3.55480 0.00002 0.00000 -0.00004 -0.00004 3.55476 Y12 -0.84187 0.00001 0.00000 -0.00006 -0.00008 -0.84194 Z12 -0.28231 0.00003 0.00000 0.00010 0.00014 -0.28217 X13 5.66554 -0.00001 0.00000 -0.00009 -0.00009 5.66546 Y13 0.42518 -0.00001 0.00000 -0.00003 -0.00005 0.42513 Z13 0.25587 0.00001 0.00000 0.00013 0.00019 0.25606 X14 3.58379 -0.00001 0.00000 -0.00014 -0.00015 3.58364 Y14 -2.90411 0.00000 0.00000 -0.00008 -0.00010 -2.90421 Z14 -0.22202 -0.00002 0.00000 -0.00026 -0.00022 -0.22225 X15 7.41412 0.00001 0.00000 0.00012 0.00011 7.41423 Y15 -0.53692 0.00001 0.00000 0.00020 0.00017 -0.53674 Z15 0.74076 -0.00001 0.00000 -0.00011 -0.00004 0.74071 X16 5.72832 0.00000 0.00000 -0.00017 -0.00017 5.72816 Y16 2.48096 0.00001 0.00000 -0.00001 -0.00003 2.48093 Z16 0.22391 -0.00001 0.00000 -0.00004 0.00001 0.22392 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000224 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-1.489704D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-133|Freq|RB3LYP|6-31G(d)|C6H10|PO08|11-Feb-2012|0||# fre q b3lyp/6-31g(d) geom=connectivity||Title Card Required||0,1|C,0.55942 268,0.17884118,-0.50423235|C,-0.55942268,-0.17884118,0.50423235|H,0.24 365105,-0.15985958,-1.50170735|H,0.66825331,1.26986701,-0.56210432|H,- 0.24365105,0.15985958,1.50170735|H,-0.66825331,-1.26986701,0.56210432| C,-1.88111795,0.44549673,0.14939199|C,-2.99807721,-0.22499758,-0.13540 104|H,-1.89645851,1.53678907,0.11748844|H,-3.92338279,0.28412409,-0.39 199186|H,-3.03129814,-1.3128663,-0.11848745|C,1.88111795,-0.44549673,- 0.14939199|C,2.99807721,0.22499758,0.13540104|H,1.89645851,-1.53678907 ,-0.11748844|H,3.92338279,-0.28412409,0.39199186|H,3.03129814,1.312866 3,0.11848745||Version=IA32W-G09RevB.01|State=1-AG|HF=-234.6117028|RMSD =2.155e-009|RMSF=1.314e-005|ZeroPoint=0.1424912|Thermal=0.1498471|Dipo le=0.,0.,0.|DipoleDeriv=0.0174877,0.0076141,-0.0149811,0.066005,0.1219 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EMILY DICKINSON BOLTS OF MELODY NO. 533 Job cpu time: 0 days 0 hours 3 minutes 35.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 11 18:39:59 2012.