Entering Link 1 = C:\G09W\l1.exe PID= 4900. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 08-Dec-2011 ****************************************** %mem=250MB %chk=\\icfs7.cc.ic.ac.uk\lkr09\Lab stuff\Computational lab\Module 3\Anti\LKR_ANT --------------------------------------- # 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; --------------------------- Anti 2v2 frequency analysis --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.55939 0.17817 -0.50451 C 0.55939 -0.17817 0.50451 H -0.24359 -0.16194 -1.5015 H -0.66815 1.26912 -0.5639 H 0.24359 0.16194 1.5015 H 0.66815 -1.26912 0.5639 C -1.88113 -0.4456 -0.14886 C -2.99807 0.22535 0.13496 H -1.89654 -1.53685 -0.11546 H -3.92341 -0.28337 0.39221 H -3.03123 1.31319 0.11654 C 1.88113 0.4456 0.14886 C 2.99807 -0.22535 -0.13496 H 1.89654 1.53685 0.11546 H 3.92341 0.28337 -0.39221 H 3.03123 -1.31319 -0.11654 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 -0.559389 0.178171 -0.504508 2 6 0 0.559389 -0.178171 0.504508 3 1 0 -0.243589 -0.161935 -1.501496 4 1 0 -0.668153 1.269122 -0.563903 5 1 0 0.243589 0.161935 1.501496 6 1 0 0.668153 -1.269122 0.563903 7 6 0 -1.881133 -0.445601 -0.148863 8 6 0 -2.998069 0.225346 0.134955 9 1 0 -1.896536 -1.536848 -0.115455 10 1 0 -3.923412 -0.283373 0.392205 11 1 0 -3.031230 1.313192 0.116541 12 6 0 1.881133 0.445601 0.148863 13 6 0 2.998069 -0.225346 -0.134955 14 1 0 1.896536 1.536848 0.115455 15 1 0 3.923412 0.283373 -0.392205 16 1 0 3.031230 -1.313192 -0.116541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548146 0.000000 3 H 1.099721 2.160808 0.000000 4 H 1.097967 2.177847 1.762742 0.000000 5 H 2.160808 1.099721 3.059444 2.514560 0.000000 6 H 2.177847 1.097967 2.514560 3.082263 1.762742 7 C 1.504188 2.540583 2.142810 2.140994 2.758120 8 C 2.521567 3.599292 3.227246 2.646957 3.518494 9 H 2.209211 2.874356 2.558071 3.095723 3.174985 10 H 3.511946 4.485441 4.140284 3.731098 4.335057 11 H 2.789977 3.907330 3.544712 2.459488 3.737370 12 C 2.540583 1.504188 2.758120 2.772198 2.142810 13 C 3.599292 2.521567 3.518494 3.982288 3.227246 14 H 2.874356 2.209211 3.174985 2.666615 2.558071 15 H 4.485441 3.511946 4.335057 4.699324 4.140284 16 H 3.907330 2.789977 3.737370 4.533642 3.544712 6 7 8 9 10 6 H 0.000000 7 C 2.772198 0.000000 8 C 3.982288 1.333517 0.000000 9 H 2.666615 1.091867 2.093181 0.000000 10 H 4.699324 2.118956 1.086845 2.436626 0.000000 11 H 4.533642 2.118140 1.088507 3.076375 1.849594 12 C 2.140994 3.877825 4.884191 4.274430 5.855199 13 C 2.646957 4.884191 6.019107 5.067305 6.941770 14 H 3.095723 4.274430 5.067305 4.887568 6.104227 15 H 3.731098 5.855199 6.941770 6.104227 7.906273 16 H 2.459488 4.988494 6.227583 4.932839 7.048858 11 12 13 14 15 11 H 0.000000 12 C 4.988494 0.000000 13 C 6.227583 1.333517 0.000000 14 H 4.932839 1.091867 2.093181 0.000000 15 H 7.048858 2.118956 1.086845 2.436626 0.000000 16 H 6.611024 2.118140 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 -0.559389 0.178171 -0.504508 2 6 0 0.559389 -0.178171 0.504508 3 1 0 -0.243589 -0.161935 -1.501496 4 1 0 -0.668153 1.269122 -0.563903 5 1 0 0.243589 0.161935 1.501496 6 1 0 0.668153 -1.269122 0.563903 7 6 0 -1.881133 -0.445601 -0.148863 8 6 0 -2.998069 0.225346 0.134955 9 1 0 -1.896536 -1.536848 -0.115455 10 1 0 -3.923412 -0.283373 0.392205 11 1 0 -3.031230 1.313192 0.116541 12 6 0 1.881133 0.445601 0.148863 13 6 0 2.998069 -0.225346 -0.134955 14 1 0 1.896536 1.536848 0.115455 15 1 0 3.923412 0.283373 -0.392205 16 1 0 3.031230 -1.313192 -0.116541 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2705990 1.3349199 1.3145445 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 211.4885971261 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) = -234.611702721 A.U. after 13 cycles Convg = 0.2153D-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= 1.22D+01 8.81D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 7.99D-01 1.66D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.52D-03 1.14D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.17D-05 7.74D-04. 20 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.39D-08 2.88D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 7.13D-11 9.68D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 9.68D-14 4.44D-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 0.48796 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 1.30976 1.33681 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 5.054574 0.351923 0.363102 0.367797 -0.043998 -0.038447 2 C 0.351923 5.054574 -0.043998 -0.038447 0.363102 0.367797 3 H 0.363102 -0.043998 0.596267 -0.035492 0.006300 -0.004591 4 H 0.367797 -0.038447 -0.035492 0.597700 -0.004591 0.005352 5 H -0.043998 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 0.388354 -0.041045 -0.032383 -0.037936 0.000499 -0.002063 8 C -0.032351 -0.001603 0.000825 -0.006777 0.001655 0.000082 9 H -0.056889 -0.002103 -0.001959 0.005400 -0.000168 0.004040 10 H 0.004904 -0.000103 -0.000207 0.000054 -0.000051 0.000005 11 H -0.012410 0.000191 0.000154 0.007090 0.000066 0.000020 12 C -0.041045 0.388354 0.000499 -0.002063 -0.032383 -0.037936 13 C -0.001603 -0.032351 0.001655 0.000082 0.000825 -0.006777 14 H -0.002103 -0.056889 -0.000168 0.004040 -0.001959 0.005400 15 H -0.000103 0.004904 -0.000051 0.000005 -0.000207 0.000054 16 H 0.000191 -0.012410 0.000066 0.000020 0.000154 0.007090 7 8 9 10 11 12 1 C 0.388354 -0.032351 -0.056889 0.004904 -0.012410 -0.041045 2 C -0.041045 -0.001603 -0.002103 -0.000103 0.000191 0.388354 3 H -0.032383 0.000825 -0.001959 -0.000207 0.000154 0.000499 4 H -0.037936 -0.006777 0.005400 0.000054 0.007090 -0.002063 5 H 0.000499 0.001655 -0.000168 -0.000051 0.000066 -0.032383 6 H -0.002063 0.000082 0.004040 0.000005 0.000020 -0.037936 7 C 4.770363 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 0.610140 -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 4.770363 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 -0.001603 -0.002103 -0.000103 0.000191 2 C -0.032351 -0.056889 0.004904 -0.012410 3 H 0.001655 -0.000168 -0.000051 0.000066 4 H 0.000082 0.004040 0.000005 0.000020 5 H 0.000825 -0.001959 -0.000207 0.000154 6 H -0.006777 0.005400 0.000054 0.007090 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 0.610140 -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 -0.301897 2 C -0.301897 3 H 0.149982 4 H 0.137767 5 H 0.149982 6 H 0.137767 7 C -0.041853 8 C -0.340432 9 H 0.123974 10 H 0.138252 11 H 0.134207 12 C -0.041853 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 0.082121 8 C -0.067973 12 C 0.082121 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 -0.043758 4 H -0.041185 5 H -0.043758 6 H -0.041185 7 C 0.069931 8 C -0.106865 9 H -0.013611 10 H 0.013847 11 H 0.017942 12 C 0.069931 13 C -0.106865 14 H -0.013611 15 H 0.013847 16 H 0.017942 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 -0.075077 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 C 0.056320 13 C -0.075077 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.1818 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= -38.3818 YY= -35.7635 ZZ= -40.5730 XY= 0.0849 XZ= -1.1518 YZ= 0.1002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1424 YY= 2.4760 ZZ= -2.3336 XY= 0.0849 XZ= -1.1518 YZ= 0.1002 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= -1038.2647 YYYY= -100.1697 ZZZZ= -84.2205 XXXY= 8.1784 XXXZ= -27.9380 YYYX= 0.5275 YYYZ= 0.9529 ZZZX= 0.2257 ZZZY= 2.0536 XXYY= -187.2652 XXZZ= -215.7640 YYZZ= -33.3396 XXYZ= -1.7549 YYXZ= -0.3410 ZZXY= 0.8909 N-N= 2.114885971261D+02 E-N=-9.649438550026D+02 KE= 2.322230931062D+02 Symmetry AG KE= 1.176805801540D+02 Symmetry AU KE= 1.145425129522D+02 Exact polarizability: 93.120 -8.581 58.953 -9.516 1.146 37.810 Approx polarizability: 117.150 -19.643 87.979 -15.895 4.338 53.965 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 --- -18.8568 -11.7158 0.0007 0.0007 0.0010 1.7105 Low frequencies --- 72.7129 80.1368 120.0106 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 -- 72.7129 80.1368 120.0063 Red. masses -- 2.7177 2.6711 2.4714 Frc consts -- 0.0085 0.0101 0.0210 IR Inten -- 0.0184 0.1187 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 0.03 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 -0.03 -0.27 4 5 6 AU AG AG Frequencies -- 219.7567 348.8493 394.2851 Red. masses -- 1.7687 2.4945 1.9800 Frc consts -- 0.0503 0.1789 0.1814 IR Inten -- 0.1592 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 -- 461.6761 625.6674 669.4038 Red. masses -- 1.9584 1.5573 1.4833 Frc consts -- 0.2459 0.3592 0.3916 IR Inten -- 2.8940 0.0000 20.0231 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 -- 787.7985 938.1940 938.6532 Red. masses -- 1.2182 2.0455 1.3481 Frc consts -- 0.4455 1.0608 0.6998 IR Inten -- 4.0257 8.9026 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 0.24 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 0.24 -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 -- 940.1139 941.7908 1002.0351 Red. masses -- 1.4020 1.4226 1.8519 Frc consts -- 0.7301 0.7434 1.0955 IR Inten -- 64.7210 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 -- 1033.7494 1035.9787 1042.7225 Red. masses -- 2.5066 1.0877 1.3180 Frc consts -- 1.5782 0.6878 0.8443 IR Inten -- 0.0000 19.7404 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 -0.02 -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 0.02 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 -- 1067.9438 1203.2108 1250.9525 Red. masses -- 1.3468 2.0979 1.4167 Frc consts -- 0.9050 1.7894 1.3062 IR Inten -- 9.5812 0.0000 0.5904 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 0.45 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 0.45 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 -- 1288.8346 1323.0265 1339.0681 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 -- 1343.1410 1384.1010 1473.7056 Red. masses -- 1.2400 1.4035 1.1813 Frc consts -- 1.3180 1.5841 1.5116 IR Inten -- 1.3919 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 -0.01 -0.14 0.01 0.17 -0.06 4 1 -0.21 -0.05 -0.02 -0.45 -0.04 -0.21 -0.09 -0.02 -0.19 5 1 -0.07 -0.01 -0.03 0.41 0.01 0.14 -0.01 -0.17 0.06 6 1 -0.21 -0.05 -0.02 0.45 0.04 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 -- 1476.2188 1508.5599 1523.2096 Red. masses -- 1.1822 1.1099 1.1069 Frc consts -- 1.5179 1.4882 1.5131 IR Inten -- 1.5099 0.0000 5.6212 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 -- 1730.9510 1734.2440 3021.6920 Red. masses -- 4.4551 4.5026 1.0619 Frc consts -- 7.8646 7.9788 5.7125 IR Inten -- 0.0000 18.1433 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 0.21 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 -0.21 -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 -- 3031.3270 3060.2956 3080.3219 Red. masses -- 1.0613 1.0982 1.1025 Frc consts -- 5.7458 6.0599 6.1635 IR Inten -- 53.6391 0.0000 35.8425 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 0.53 -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 0.53 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 -- 3135.9176 3136.9758 3155.4744 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2773 6.2814 6.2550 IR Inten -- 0.0000 56.0528 14.7186 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 -0.10 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 -0.10 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 -- 3155.7333 3233.8959 3233.9228 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2577 6.8734 6.8737 IR Inten -- 0.0000 0.0000 45.4807 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 0.42 -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 -0.42 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 -- 110.920391351.947211372.90234 X 0.99999 0.00040 -0.00538 Y -0.00008 0.99826 0.05900 Z 0.00540 -0.05900 0.99824 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78086 0.06407 0.06309 Rotational constants (GHZ): 16.27060 1.33492 1.31454 Zero-point vibrational energy 374109.7 (Joules/Mol) 89.41436 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 104.62 115.30 172.66 316.18 501.92 (Kelvin) 567.29 664.25 900.19 963.12 1133.46 1349.85 1350.51 1352.61 1355.03 1441.70 1487.33 1490.54 1500.24 1536.53 1731.15 1799.84 1854.34 1903.54 1926.62 1932.48 1991.41 2120.33 2123.95 2170.48 2191.56 2490.45 2495.19 4347.54 4361.40 4403.08 4431.89 4511.88 4513.40 4540.02 4540.39 4652.85 4652.89 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= 0.110881 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= -234.500822 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.030 25.466 83.998 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.253 19.505 18.045 Vibration 1 0.599 1.967 4.079 Vibration 2 0.600 1.963 3.888 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 0.996239D-51 -51.001636 -117.435608 Total V=0 0.346310D+15 14.539465 33.478356 Vib (Bot) 0.209853D-63 -63.678086 -146.624211 Vib (Bot) 1 0.283534D+01 0.452605 1.042161 Vib (Bot) 2 0.256985D+01 0.409907 0.943846 Vib (Bot) 3 0.170289D+01 0.231186 0.532325 Vib (Bot) 4 0.900195D+00 -0.045663 -0.105144 Vib (Bot) 5 0.529275D+00 -0.276319 -0.636247 Vib (Bot) 6 0.453932D+00 -0.343009 -0.789807 Vib (Bot) 7 0.367903D+00 -0.434267 -0.999936 Vib (V=0) 0.729485D+02 1.863016 4.289754 Vib (V=0) 1 0.337909D+01 0.528799 1.217606 Vib (V=0) 2 0.311803D+01 0.493881 1.137203 Vib (V=0) 3 0.227477D+01 0.356938 0.821881 Vib (V=0) 4 0.152973D+01 0.184616 0.425094 Vib (V=0) 5 0.122810D+01 0.089234 0.205470 Vib (V=0) 6 0.117532D+01 0.070155 0.161539 Vib (V=0) 7 0.112077D+01 0.049516 0.114014 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 0.000015303 0.000015706 -0.000035605 2 6 -0.000015303 -0.000015706 0.000035605 3 1 0.000008436 0.000003511 0.000002402 4 1 -0.000001398 -0.000004098 0.000008604 5 1 -0.000008436 -0.000003511 -0.000002402 6 1 0.000001398 0.000004098 -0.000008604 7 6 -0.000021237 0.000005892 0.000027578 8 6 0.000015464 -0.000014476 0.000005453 9 1 0.000008272 -0.000001883 -0.000016287 10 1 -0.000009767 0.000006525 -0.000009332 11 1 -0.000002952 0.000005187 -0.000005230 12 6 0.000021237 -0.000005892 -0.000027578 13 6 -0.000015464 0.000014476 -0.000005453 14 1 -0.000008272 0.000001883 0.000016287 15 1 0.000009767 -0.000006525 0.000009332 16 1 0.000002952 -0.000005187 0.000005230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035605 RMS 0.000013355 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 0.06672 Eigenvalues --- 0.07622 0.08234 0.08785 0.08858 0.11707 Eigenvalues --- 0.13024 0.14214 0.15229 0.17126 0.17253 Eigenvalues --- 0.20252 0.21386 0.24103 0.30956 0.43226 Eigenvalues --- 0.50991 0.58330 0.58567 0.69746 0.74482 Eigenvalues --- 0.81595 0.82359 0.84113 0.95198 0.96773 Eigenvalues --- 1.48124 1.48144 Angle between quadratic step and forces= 61.08 degrees. ClnCor: largest displacement from symmetrization is 1.13D-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 -1.05709 0.00002 0.00000 0.00004 0.00003 -1.05706 Y1 0.33669 0.00002 0.00000 -0.00003 -0.00003 0.33666 Z1 -0.95338 -0.00004 0.00000 -0.00008 -0.00007 -0.95345 X2 1.05709 -0.00002 0.00000 -0.00004 -0.00003 1.05706 Y2 -0.33669 -0.00002 0.00000 0.00003 0.00003 -0.33666 Z2 0.95338 0.00004 0.00000 0.00008 0.00007 0.95345 X3 -0.46032 0.00001 0.00000 0.00016 0.00014 -0.46018 Y3 -0.30601 0.00000 0.00000 -0.00009 -0.00010 -0.30611 Z3 -2.83742 0.00000 0.00000 0.00000 0.00001 -2.83741 X4 -1.26263 0.00000 0.00000 -0.00002 -0.00004 -1.26266 Y4 2.39829 0.00000 0.00000 -0.00005 -0.00005 2.39824 Z4 -1.06562 0.00001 0.00000 -0.00002 -0.00001 -1.06563 X5 0.46032 -0.00001 0.00000 -0.00016 -0.00014 0.46018 Y5 0.30601 0.00000 0.00000 0.00009 0.00010 0.30611 Z5 2.83742 0.00000 0.00000 0.00000 -0.00001 2.83741 X6 1.26263 0.00000 0.00000 0.00002 0.00004 1.26266 Y6 -2.39829 0.00000 0.00000 0.00005 0.00005 -2.39824 Z6 1.06562 -0.00001 0.00000 0.00002 0.00001 1.06563 X7 -3.55483 -0.00002 0.00000 0.00004 0.00004 -3.55479 Y7 -0.84206 0.00001 0.00000 -0.00007 -0.00008 -0.84214 Z7 -0.28131 0.00003 0.00000 0.00010 0.00013 -0.28118 X8 -5.66553 0.00002 0.00000 0.00009 0.00009 -5.66544 Y8 0.42584 -0.00001 0.00000 -0.00003 -0.00005 0.42579 Z8 0.25503 0.00001 0.00000 0.00014 0.00019 0.25522 X9 -3.58393 0.00001 0.00000 0.00014 0.00014 -3.58379 Y9 -2.90422 0.00000 0.00000 -0.00008 -0.00010 -2.90432 Z9 -0.21818 -0.00002 0.00000 -0.00027 -0.00024 -0.21841 X10 -7.41417 -0.00001 0.00000 -0.00012 -0.00011 -7.41429 Y10 -0.53550 0.00001 0.00000 0.00020 0.00018 -0.53532 Z10 0.74116 -0.00001 0.00000 -0.00011 -0.00004 0.74112 X11 -5.72819 0.00000 0.00000 0.00018 0.00017 -5.72802 Y11 2.48157 0.00001 0.00000 -0.00001 -0.00003 2.48154 Z11 0.22023 -0.00001 0.00000 -0.00003 0.00002 0.22025 X12 3.55483 0.00002 0.00000 -0.00004 -0.00004 3.55479 Y12 0.84206 -0.00001 0.00000 0.00007 0.00008 0.84214 Z12 0.28131 -0.00003 0.00000 -0.00010 -0.00013 0.28118 X13 5.66553 -0.00002 0.00000 -0.00009 -0.00009 5.66544 Y13 -0.42584 0.00001 0.00000 0.00003 0.00005 -0.42579 Z13 -0.25503 -0.00001 0.00000 -0.00014 -0.00019 -0.25522 X14 3.58393 -0.00001 0.00000 -0.00014 -0.00014 3.58379 Y14 2.90422 0.00000 0.00000 0.00008 0.00010 2.90432 Z14 0.21818 0.00002 0.00000 0.00027 0.00024 0.21841 X15 7.41417 0.00001 0.00000 0.00012 0.00011 7.41429 Y15 0.53550 -0.00001 0.00000 -0.00020 -0.00018 0.53532 Z15 -0.74116 0.00001 0.00000 0.00011 0.00004 -0.74112 X16 5.72819 0.00000 0.00000 -0.00018 -0.00017 5.72802 Y16 -2.48157 -0.00001 0.00000 0.00001 0.00003 -2.48154 Z16 -0.22023 0.00001 0.00000 0.00003 -0.00002 -0.22025 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000236 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-1.513778D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-267|Freq|RB3LYP|6-31G(d)|C6H10|LKR09|08-Dec-2011|0||# fr eq b3lyp/6-31g(d) geom=connectivity||Anti 2v2 frequency analysis||0,1| C,-0.559389,0.178171,-0.504508|C,0.559389,-0.178171,0.504508|H,-0.2435 89,-0.161935,-1.501496|H,-0.668153,1.269122,-0.563903|H,0.243589,0.161 935,1.501496|H,0.668153,-1.269122,0.563903|C,-1.881133,-0.445601,-0.14 8863|C,-2.998069,0.225346,0.134955|H,-1.896536,-1.536848,-0.115455|H,- 3.923412,-0.283373,0.392205|H,-3.03123,1.313192,0.116541|C,1.881133,0. 445601,0.148863|C,2.998069,-0.225346,-0.134955|H,1.896536,1.536848,0.1 15455|H,3.923412,0.283373,-0.392205|H,3.03123,-1.313192,-0.116541||Ver sion=IA32W-G09RevB.01|State=1-AG|HF=-234.6117027|RMSD=2.153e-009|RMSF= 1.335e-005|ZeroPoint=0.1424909|Thermal=0.1498469|Dipole=0.,0.,0.|Dipol eDeriv=0.0174768,-0.0075885,0.0149869,-0.065898,0.1220331,0.0181242,0. 0737515,0.0239382,0.1715899,0.0174768,-0.0075885,0.0149869,-0.0658979, 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 08 16:33:58 2011.