Entering Link 1 = C:\G09W\l1.exe PID= 4872. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 03-Dec-2012 ****************************************** %mem=250MB --------------------------------------- # 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; --------- frequency --------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.30597 -0.4922 -1.85032 H 0.24047 -1.58209 -1.8464 C 0.55817 0.15156 -0.5144 H 1.51209 -0.20824 -0.10211 H 0.65909 1.23772 -0.63937 C 0.14668 0.1605 -3.00221 H 0.20155 1.24631 -3.05586 H -0.04021 -0.36199 -3.93671 C -0.55817 -0.15156 0.5144 H -0.65909 -1.23772 0.63937 H -1.51209 0.20824 0.10211 C -0.30597 0.4922 1.85032 H -0.24047 1.58209 1.8464 C -0.14668 -0.1605 3.00221 H 0.04021 0.36199 3.93671 H -0.20155 -1.24631 3.05586 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 0.305967 -0.492201 -1.850319 2 1 0 0.240467 -1.582087 -1.846399 3 6 0 0.558169 0.151555 -0.514396 4 1 0 1.512085 -0.208236 -0.102106 5 1 0 0.659092 1.237719 -0.639365 6 6 0 0.146681 0.160502 -3.002206 7 1 0 0.201548 1.246308 -3.055864 8 1 0 -0.040209 -0.361993 -3.936712 9 6 0 -0.558169 -0.151555 0.514396 10 1 0 -0.659092 -1.237719 0.639365 11 1 0 -1.512085 0.208236 0.102106 12 6 0 -0.305967 0.492201 1.850319 13 1 0 -0.240467 1.582087 1.846399 14 6 0 -0.146681 -0.160502 3.002206 15 1 0 0.040209 0.361993 3.936712 16 1 0 -0.201548 -1.246308 3.055864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091859 0.000000 3 C 1.504233 2.209226 0.000000 4 H 2.142803 2.558718 1.099722 0.000000 5 H 2.140965 3.095720 1.097978 1.762677 0.000000 6 C 1.333505 2.093156 2.521627 3.226589 2.646881 7 H 2.118173 3.076384 2.790112 3.543712 2.459449 8 H 2.118921 2.436558 3.511984 4.139742 3.731032 9 C 2.540600 2.873603 1.548063 2.160842 2.177836 10 H 2.772303 2.665862 2.177836 2.514682 3.082297 11 H 2.758240 3.173857 2.160842 3.059535 2.514682 12 C 3.877916 4.273989 2.540600 2.758240 2.772303 13 H 4.273989 4.886722 2.873603 3.173857 2.665862 14 C 4.884866 5.067520 3.600095 3.520019 3.983131 15 H 5.855767 6.104418 4.486082 4.336315 4.700042 16 H 4.989677 4.933590 3.908701 3.739907 4.534954 6 7 8 9 10 6 C 0.000000 7 H 1.088515 0.000000 8 H 1.086844 1.849587 0.000000 9 C 3.600095 3.908701 4.486082 0.000000 10 H 3.983131 4.534954 4.700042 1.097978 0.000000 11 H 3.520019 3.739907 4.336315 1.099722 1.762677 12 C 4.884866 4.989677 5.855767 1.504233 2.140965 13 H 5.067520 4.933590 6.104418 2.209226 3.095720 14 C 6.020139 6.229012 6.942659 2.521627 2.646881 15 H 6.942659 7.050118 7.907049 3.511984 3.731032 16 H 6.229012 6.612779 7.050118 2.790112 2.459449 11 12 13 14 15 11 H 0.000000 12 C 2.142803 0.000000 13 H 2.558718 1.091859 0.000000 14 C 3.226589 1.333505 2.093156 0.000000 15 H 4.139742 2.118921 2.436558 1.086844 0.000000 16 H 3.543712 2.118173 3.076384 1.088515 1.849587 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 0.305967 -0.492201 -1.850319 2 1 0 0.240467 -1.582087 -1.846399 3 6 0 0.558169 0.151555 -0.514396 4 1 0 1.512085 -0.208236 -0.102106 5 1 0 0.659092 1.237719 -0.639365 6 6 0 0.146681 0.160502 -3.002206 7 1 0 0.201548 1.246308 -3.055864 8 1 0 -0.040209 -0.361993 -3.936712 9 6 0 -0.558169 -0.151555 0.514396 10 1 0 -0.659092 -1.237719 0.639365 11 1 0 -1.512085 0.208236 0.102106 12 6 0 -0.305967 0.492201 1.850319 13 1 0 -0.240467 1.582087 1.846399 14 6 0 -0.146681 -0.160502 3.002206 15 1 0 0.040209 0.361993 3.936712 16 1 0 -0.201548 -1.246308 3.055864 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2834210 1.3346030 1.3141438 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4821831200 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 55 55 NBsUse= 110 1.00D-06 NBFU= 55 55 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=19759383. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611730129 A.U. after 13 cycles Convg = 0.3608D-08 -V/T = 2.0103 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19463325. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 7.90D+01 5.83D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 6.93D+00 6.35D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 2.41D-01 7.60D-02. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 1.17D-03 5.67D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 5.01D-06 2.78D-04. 21 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 5.02D-09 7.77D-06. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 4.43D-12 2.67D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 5.70D-15 1.04D-08. Inverted reduced A of dimension 162 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 -- -10.18736 -10.18722 -10.18699 -10.18695 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76794 -0.70914 -0.63050 Alpha occ. eigenvalues -- -0.55583 -0.54728 -0.47483 -0.45812 -0.43915 Alpha occ. eigenvalues -- -0.40104 -0.39952 -0.38020 -0.35061 -0.33828 Alpha occ. eigenvalues -- -0.32900 -0.25909 -0.24666 Alpha virt. eigenvalues -- 0.01996 0.02738 0.10999 0.11369 0.12808 Alpha virt. eigenvalues -- 0.14703 0.15081 0.15793 0.18784 0.18827 Alpha virt. eigenvalues -- 0.19138 0.20593 0.24367 0.29683 0.31243 Alpha virt. eigenvalues -- 0.37520 0.37741 0.48793 0.51649 0.53036 Alpha virt. eigenvalues -- 0.53185 0.54843 0.58049 0.60557 0.60763 Alpha virt. eigenvalues -- 0.65085 0.66975 0.67847 0.68781 0.70383 Alpha virt. eigenvalues -- 0.74651 0.76281 0.79370 0.83501 0.84897 Alpha virt. eigenvalues -- 0.86694 0.87550 0.90044 0.90132 0.93154 Alpha virt. eigenvalues -- 0.93337 0.95927 0.96570 0.99382 1.10444 Alpha virt. eigenvalues -- 1.17500 1.18912 1.30448 1.30948 1.33658 Alpha virt. eigenvalues -- 1.37831 1.47347 1.48768 1.60943 1.62181 Alpha virt. eigenvalues -- 1.67714 1.71119 1.75448 1.85546 1.90206 Alpha virt. eigenvalues -- 1.91166 1.94122 1.98926 1.99916 2.01716 Alpha virt. eigenvalues -- 2.08915 2.13629 2.20150 2.23351 2.25381 Alpha virt. eigenvalues -- 2.34883 2.35739 2.41829 2.46355 2.51957 Alpha virt. eigenvalues -- 2.59873 2.61705 2.78471 2.78804 2.85126 Alpha virt. eigenvalues -- 2.93629 4.10561 4.12829 4.18611 4.32141 Alpha virt. eigenvalues -- 4.39379 4.51479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.770397 0.367099 0.388368 -0.032411 -0.037945 0.684986 2 H 0.367099 0.610153 -0.056907 -0.001945 0.005400 -0.047489 3 C 0.388368 -0.056907 5.054497 0.363119 0.367803 -0.032342 4 H -0.032411 -0.001945 0.363119 0.596255 -0.035496 0.000808 5 H -0.037945 0.005400 0.367803 -0.035496 0.597700 -0.006771 6 C 0.684986 -0.047489 -0.032342 0.000808 -0.006771 5.007064 7 H -0.035262 0.006120 -0.012411 0.000154 0.007091 0.368714 8 H -0.024697 -0.008202 0.004903 -0.000207 0.000054 0.365376 9 C -0.041008 -0.002111 0.351912 -0.043994 -0.038450 -0.001586 10 H -0.002068 0.004045 -0.038450 -0.004590 0.005350 0.000083 11 H 0.000500 -0.000168 -0.043994 0.006298 -0.004590 0.001646 12 C 0.003957 0.000030 -0.041008 0.000500 -0.002068 -0.000045 13 H 0.000030 0.000006 -0.002111 -0.000168 0.004045 0.000000 14 C -0.000045 0.000000 -0.001586 0.001646 0.000083 -0.000001 15 H 0.000002 0.000000 -0.000103 -0.000051 0.000005 0.000000 16 H -0.000008 0.000000 0.000191 0.000065 0.000020 0.000000 7 8 9 10 11 12 1 C -0.035262 -0.024697 -0.041008 -0.002068 0.000500 0.003957 2 H 0.006120 -0.008202 -0.002111 0.004045 -0.000168 0.000030 3 C -0.012411 0.004903 0.351912 -0.038450 -0.043994 -0.041008 4 H 0.000154 -0.000207 -0.043994 -0.004590 0.006298 0.000500 5 H 0.007091 0.000054 -0.038450 0.005350 -0.004590 -0.002068 6 C 0.368714 0.365376 -0.001586 0.000083 0.001646 -0.000045 7 H 0.574890 -0.043776 0.000191 0.000020 0.000065 -0.000008 8 H -0.043776 0.568442 -0.000103 0.000005 -0.000051 0.000002 9 C 0.000191 -0.000103 5.054497 0.367803 0.363119 0.388368 10 H 0.000020 0.000005 0.367803 0.597700 -0.035496 -0.037945 11 H 0.000065 -0.000051 0.363119 -0.035496 0.596255 -0.032411 12 C -0.000008 0.000002 0.388368 -0.037945 -0.032411 4.770397 13 H 0.000000 0.000000 -0.056907 0.005400 -0.001945 0.367099 14 C 0.000000 0.000000 -0.032342 -0.006771 0.000808 0.684986 15 H 0.000000 0.000000 0.004903 0.000054 -0.000207 -0.024697 16 H 0.000000 0.000000 -0.012411 0.007091 0.000154 -0.035262 13 14 15 16 1 C 0.000030 -0.000045 0.000002 -0.000008 2 H 0.000006 0.000000 0.000000 0.000000 3 C -0.002111 -0.001586 -0.000103 0.000191 4 H -0.000168 0.001646 -0.000051 0.000065 5 H 0.004045 0.000083 0.000005 0.000020 6 C 0.000000 -0.000001 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C -0.056907 -0.032342 0.004903 -0.012411 10 H 0.005400 -0.006771 0.000054 0.007091 11 H -0.001945 0.000808 -0.000207 0.000154 12 C 0.367099 0.684986 -0.024697 -0.035262 13 H 0.610153 -0.047489 -0.008202 0.006120 14 C -0.047489 5.007064 0.365376 0.368714 15 H -0.008202 0.365376 0.568442 -0.043776 16 H 0.006120 0.368714 -0.043776 0.574890 Mulliken atomic charges: 1 1 C -0.041895 2 H 0.123969 3 C -0.301881 4 H 0.150015 5 H 0.137770 6 C -0.340443 7 H 0.134211 8 H 0.138254 9 C -0.301881 10 H 0.137770 11 H 0.150015 12 C -0.041895 13 H 0.123969 14 C -0.340443 15 H 0.138254 16 H 0.134211 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082074 3 C -0.014096 6 C -0.067978 9 C -0.014096 12 C 0.082074 14 C -0.067978 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.069812 2 H -0.013603 3 C 0.103824 4 H -0.043818 5 H -0.041199 6 C -0.106800 7 H 0.017952 8 H 0.013831 9 C 0.103824 10 H -0.041199 11 H -0.043818 12 C 0.069812 13 H -0.013603 14 C -0.106800 15 H 0.013831 16 H 0.017952 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.056209 2 H 0.000000 3 C 0.018807 4 H 0.000000 5 H 0.000000 6 C -0.075016 7 H 0.000000 8 H 0.000000 9 C 0.018807 10 H 0.000000 11 H 0.000000 12 C 0.056209 13 H 0.000000 14 C -0.075016 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 926.3697 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= -40.7657 YY= -35.7618 ZZ= -38.1909 XY= 0.0662 XZ= 0.9319 YZ= -0.0025 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5263 YY= 2.4777 ZZ= 0.0486 XY= 0.0662 XZ= 0.9319 YZ= -0.0025 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= -93.8312 YYYY= -100.4933 ZZZZ= -1022.0967 XXXY= -1.5346 XXXZ= 51.6495 YYYX= -0.0426 YYYZ= -10.0628 ZZZX= 62.5482 ZZZY= -2.6623 XXYY= -34.6778 XXZZ= -219.2471 YYZZ= -185.7616 XXYZ= -3.9778 YYXZ= 14.4467 ZZXY= 2.8082 N-N= 2.114821831200D+02 E-N=-9.649307652911D+02 KE= 2.322229882256D+02 Symmetry AG KE= 1.176807224982D+02 Symmetry AU KE= 1.145422657273D+02 Exact polarizability: 36.533 0.423 58.610 4.036 -8.056 94.737 Approx polarizability: 51.471 -1.199 87.283 9.268 -19.592 120.323 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 --- -0.0004 0.0008 0.0011 5.9833 11.2449 26.0149 Low frequencies --- 73.0909 81.6777 120.5770 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 -- 73.0909 81.6777 120.5648 Red. masses -- 2.7168 2.6726 2.4739 Frc consts -- 0.0086 0.0105 0.0212 IR Inten -- 0.0199 0.1191 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.01 0.01 0.04 0.00 0.06 0.12 -0.04 0.04 2 1 -0.32 0.02 0.04 0.15 -0.01 0.20 0.29 -0.05 -0.03 3 6 -0.13 -0.01 0.02 -0.05 0.18 -0.02 0.09 -0.09 0.07 4 1 -0.14 -0.02 0.04 -0.03 0.30 0.04 -0.02 -0.25 0.19 5 1 -0.11 -0.01 0.03 -0.13 0.18 -0.13 0.28 -0.11 0.09 6 6 0.22 0.00 -0.04 0.01 -0.18 -0.04 -0.11 0.02 0.12 7 1 0.45 -0.01 -0.06 -0.10 -0.18 -0.20 -0.28 0.04 0.20 8 1 0.26 0.01 -0.05 0.08 -0.34 0.03 -0.13 0.08 0.09 9 6 -0.13 -0.01 0.02 -0.05 0.18 -0.02 -0.09 0.09 -0.07 10 1 -0.11 -0.01 0.03 -0.13 0.18 -0.13 -0.28 0.11 -0.09 11 1 -0.14 -0.02 0.04 -0.03 0.30 0.04 0.02 0.25 -0.19 12 6 -0.10 0.01 0.01 0.04 0.00 0.06 -0.12 0.04 -0.04 13 1 -0.32 0.02 0.04 0.15 -0.01 0.20 -0.29 0.05 0.03 14 6 0.22 0.00 -0.04 0.01 -0.18 -0.04 0.11 -0.02 -0.12 15 1 0.26 0.01 -0.05 0.08 -0.34 0.03 0.13 -0.08 -0.09 16 1 0.45 -0.01 -0.06 -0.10 -0.18 -0.20 0.28 -0.04 -0.20 4 5 6 AU AG AG Frequencies -- 221.2671 349.1442 393.9107 Red. masses -- 1.7646 2.4945 1.9806 Frc consts -- 0.0509 0.1792 0.1811 IR Inten -- 0.1654 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.03 -0.03 -0.05 0.01 0.16 0.03 0.15 0.02 2 1 0.43 -0.04 -0.13 -0.31 0.03 0.27 -0.09 0.15 0.11 3 6 -0.14 -0.03 0.01 0.00 0.09 0.07 0.07 0.03 0.07 4 1 -0.13 0.06 0.09 0.04 0.22 0.11 -0.01 -0.17 0.09 5 1 -0.21 -0.02 0.01 -0.16 0.10 0.04 0.22 0.04 0.25 6 6 0.03 0.04 0.02 0.00 0.00 0.16 -0.03 -0.05 -0.08 7 1 -0.28 0.07 0.14 0.27 -0.02 0.13 0.04 -0.07 -0.38 8 1 0.28 0.09 -0.06 -0.20 0.02 0.19 -0.16 -0.29 0.07 9 6 -0.14 -0.03 0.01 0.00 -0.09 -0.07 -0.07 -0.03 -0.07 10 1 -0.21 -0.02 0.01 0.16 -0.10 -0.04 -0.22 -0.04 -0.25 11 1 -0.13 0.06 0.09 -0.04 -0.22 -0.11 0.01 0.17 -0.09 12 6 0.10 -0.03 -0.03 0.05 -0.01 -0.16 -0.03 -0.15 -0.02 13 1 0.43 -0.04 -0.13 0.31 -0.03 -0.27 0.09 -0.15 -0.11 14 6 0.03 0.04 0.02 0.00 0.00 -0.16 0.03 0.05 0.08 15 1 0.28 0.09 -0.06 0.20 -0.02 -0.19 0.16 0.29 -0.07 16 1 -0.28 0.07 0.14 -0.27 0.02 -0.13 -0.04 0.07 0.38 7 8 9 AU AG AU Frequencies -- 462.2743 625.7490 669.8115 Red. masses -- 1.9623 1.5557 1.4846 Frc consts -- 0.2471 0.3589 0.3924 IR Inten -- 2.8925 0.0000 19.9406 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.13 0.00 0.11 -0.05 -0.07 0.13 0.01 -0.03 2 1 -0.11 -0.12 0.03 -0.23 -0.03 -0.05 -0.21 0.03 -0.01 3 6 0.01 0.06 -0.10 0.05 0.01 -0.03 -0.05 -0.03 0.03 4 1 0.07 0.27 -0.06 0.06 0.18 0.09 -0.05 0.14 0.17 5 1 -0.15 0.05 -0.31 -0.10 0.01 -0.12 -0.20 -0.01 0.04 6 6 0.01 0.03 0.10 -0.02 0.01 -0.04 -0.02 0.01 -0.01 7 1 0.15 0.03 0.35 0.31 0.00 -0.03 0.29 -0.01 -0.12 8 1 -0.09 0.26 -0.01 -0.49 0.10 0.00 -0.48 0.00 0.08 9 6 0.01 0.06 -0.10 -0.05 -0.01 0.03 -0.05 -0.03 0.03 10 1 -0.15 0.05 -0.31 0.10 -0.01 0.12 -0.20 -0.01 0.04 11 1 0.07 0.27 -0.06 -0.06 -0.18 -0.09 -0.05 0.14 0.17 12 6 -0.01 -0.13 0.00 -0.11 0.05 0.07 0.13 0.01 -0.03 13 1 -0.11 -0.12 0.03 0.23 0.03 0.05 -0.21 0.03 -0.01 14 6 0.01 0.03 0.10 0.02 -0.01 0.04 -0.02 0.01 -0.01 15 1 -0.09 0.26 -0.01 0.49 -0.10 0.00 -0.48 0.00 0.08 16 1 0.15 0.03 0.35 -0.31 0.00 0.03 0.29 -0.01 -0.12 10 11 12 AU AU AG Frequencies -- 789.1912 938.2042 938.5703 Red. masses -- 1.2182 2.0411 1.3486 Frc consts -- 0.4470 1.0585 0.6999 IR Inten -- 4.1264 9.1605 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 -0.04 -0.06 -0.06 -0.02 0.01 0.01 2 1 -0.01 -0.01 0.09 0.01 -0.07 0.04 0.00 0.01 -0.06 3 6 -0.05 0.05 -0.04 0.03 0.06 0.14 -0.02 -0.03 -0.01 4 1 -0.29 -0.38 0.14 0.03 0.08 0.16 -0.01 0.00 -0.02 5 1 0.46 0.01 0.00 0.03 0.07 0.18 -0.04 -0.03 -0.05 6 6 0.00 -0.01 0.02 0.03 -0.04 -0.11 0.11 0.01 0.00 7 1 0.04 -0.01 0.10 -0.16 0.00 0.31 -0.46 0.03 -0.03 8 1 -0.10 0.07 -0.01 -0.21 0.36 -0.29 -0.48 -0.07 0.16 9 6 -0.05 0.05 -0.04 0.03 0.06 0.14 0.02 0.03 0.01 10 1 0.46 0.01 0.00 0.03 0.07 0.18 0.04 0.03 0.05 11 1 -0.29 -0.38 0.14 0.03 0.08 0.16 0.01 0.00 0.02 12 6 0.04 -0.02 0.00 -0.04 -0.06 -0.06 0.02 -0.01 -0.01 13 1 -0.01 -0.01 0.09 0.01 -0.07 0.04 0.00 -0.01 0.06 14 6 0.00 -0.01 0.02 0.03 -0.04 -0.11 -0.11 -0.01 0.00 15 1 -0.10 0.07 -0.01 -0.21 0.36 -0.29 0.48 0.07 -0.16 16 1 0.04 -0.01 0.10 -0.16 0.00 0.31 0.46 -0.03 0.03 13 14 15 AU AG AG Frequencies -- 940.0451 941.5995 1002.5819 Red. masses -- 1.4032 1.4205 1.8474 Frc consts -- 0.7306 0.7420 1.0941 IR Inten -- 64.5260 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.02 0.03 0.02 0.02 -0.06 -0.04 -0.03 2 1 -0.01 -0.02 0.02 -0.05 0.02 -0.24 -0.20 -0.04 -0.16 3 6 0.01 0.02 0.04 -0.05 -0.09 -0.01 0.06 -0.03 0.16 4 1 0.00 0.02 0.06 0.01 0.11 0.03 0.08 0.30 0.38 5 1 0.02 0.02 0.05 -0.17 -0.10 -0.20 -0.22 -0.01 0.01 6 6 -0.12 0.00 -0.01 -0.03 0.05 0.05 0.00 0.01 -0.06 7 1 0.47 -0.03 0.00 0.11 0.02 -0.38 -0.24 0.02 -0.01 8 1 0.46 0.07 -0.17 0.14 -0.32 0.23 0.17 0.06 -0.12 9 6 0.01 0.02 0.04 0.05 0.09 0.01 -0.06 0.03 -0.16 10 1 0.02 0.02 0.05 0.17 0.10 0.20 0.22 0.01 -0.01 11 1 0.00 0.02 0.06 -0.01 -0.11 -0.03 -0.08 -0.30 -0.38 12 6 0.03 -0.02 -0.02 -0.03 -0.02 -0.02 0.06 0.04 0.03 13 1 -0.01 -0.02 0.02 0.05 -0.02 0.24 0.20 0.04 0.16 14 6 -0.12 0.00 -0.01 0.03 -0.05 -0.05 0.00 -0.01 0.06 15 1 0.46 0.07 -0.17 -0.14 0.32 -0.23 -0.17 -0.06 0.12 16 1 0.47 -0.03 0.00 -0.11 -0.02 0.38 0.24 -0.02 0.01 16 17 18 AG AU AG Frequencies -- 1034.0433 1036.0626 1042.8290 Red. masses -- 2.4627 1.0886 1.3319 Frc consts -- 1.5514 0.6885 0.8534 IR Inten -- 0.0000 19.6765 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 0.05 -0.02 -0.02 -0.09 0.00 0.01 2 1 -0.23 0.02 0.02 -0.55 0.02 0.00 0.57 -0.04 -0.15 3 6 0.21 0.04 -0.13 0.00 0.00 0.01 0.08 0.00 0.01 4 1 0.25 0.14 -0.13 -0.02 0.05 0.11 0.09 0.09 0.04 5 1 0.14 0.03 -0.33 0.04 -0.01 -0.07 -0.05 0.01 -0.06 6 6 0.01 0.02 0.03 0.00 0.01 0.00 0.01 0.00 -0.01 7 1 -0.26 0.03 -0.04 -0.34 0.03 -0.02 0.28 -0.01 -0.08 8 1 0.24 -0.11 0.05 0.24 -0.06 -0.01 -0.18 0.00 0.03 9 6 -0.21 -0.04 0.13 0.00 0.00 0.01 -0.08 0.00 -0.01 10 1 -0.14 -0.03 0.33 0.04 -0.01 -0.07 0.05 -0.01 0.06 11 1 -0.25 -0.14 0.13 -0.02 0.05 0.11 -0.09 -0.09 -0.04 12 6 0.02 -0.01 -0.02 0.05 -0.02 -0.02 0.09 0.00 -0.01 13 1 0.23 -0.02 -0.02 -0.55 0.02 0.00 -0.57 0.04 0.15 14 6 -0.01 -0.02 -0.03 0.00 0.01 0.00 -0.01 0.00 0.01 15 1 -0.24 0.11 -0.05 0.24 -0.06 -0.01 0.18 0.00 -0.03 16 1 0.26 -0.03 0.04 -0.34 0.03 -0.02 -0.28 0.01 0.08 19 20 21 AU AG AU Frequencies -- 1067.8005 1203.1599 1251.2537 Red. masses -- 1.3466 2.0948 1.4145 Frc consts -- 0.9046 1.7866 1.3048 IR Inten -- 9.5460 0.0000 0.7119 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.03 0.02 0.13 0.06 -0.02 0.09 0.05 2 1 -0.12 0.08 0.39 0.05 0.13 0.29 0.06 0.08 0.07 3 6 -0.02 -0.04 -0.06 0.01 -0.15 -0.02 0.02 -0.07 -0.02 4 1 0.07 -0.07 -0.29 0.13 0.14 -0.06 -0.10 0.12 0.42 5 1 -0.15 0.01 0.26 -0.25 -0.15 -0.26 0.00 -0.12 -0.44 6 6 -0.01 -0.05 -0.01 -0.01 -0.06 -0.05 -0.01 -0.03 -0.04 7 1 -0.04 -0.03 0.29 0.04 -0.04 0.27 0.01 -0.02 0.14 8 1 0.03 0.17 -0.13 -0.02 0.21 -0.19 0.02 0.14 -0.13 9 6 -0.02 -0.04 -0.06 -0.01 0.15 0.02 0.02 -0.07 -0.02 10 1 -0.15 0.01 0.26 0.25 0.15 0.26 0.00 -0.12 -0.44 11 1 0.07 -0.07 -0.29 -0.13 -0.14 0.06 -0.10 0.12 0.42 12 6 0.04 0.07 0.03 -0.02 -0.13 -0.06 -0.02 0.09 0.05 13 1 -0.12 0.08 0.39 -0.05 -0.13 -0.29 0.06 0.08 0.07 14 6 -0.01 -0.05 -0.01 0.01 0.06 0.05 -0.01 -0.03 -0.04 15 1 0.03 0.17 -0.13 0.02 -0.21 0.19 0.02 0.14 -0.13 16 1 -0.04 -0.03 0.29 -0.04 0.04 -0.27 0.01 -0.02 0.14 22 23 24 AU AG AG Frequencies -- 1290.2271 1324.6858 1339.0094 Red. masses -- 1.2786 1.1096 1.2562 Frc consts -- 1.2541 1.1472 1.3270 IR Inten -- 6.4016 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.02 -0.01 -0.01 0.02 0.00 -0.06 -0.02 2 1 0.05 -0.03 0.19 0.07 -0.02 0.29 0.07 -0.07 0.53 3 6 0.05 0.00 -0.08 -0.03 0.02 -0.03 0.02 -0.04 0.01 4 1 -0.15 0.05 0.44 -0.23 0.00 0.42 0.13 0.02 -0.18 5 1 -0.17 0.07 0.41 0.18 -0.03 -0.34 -0.17 0.00 0.23 6 6 0.00 0.03 0.01 0.00 0.03 -0.03 0.00 0.07 -0.01 7 1 -0.04 0.02 -0.07 -0.02 0.03 -0.15 -0.04 0.06 -0.25 8 1 0.05 -0.07 0.06 0.00 0.06 -0.04 0.01 -0.02 0.03 9 6 0.05 0.00 -0.08 0.03 -0.02 0.03 -0.02 0.04 -0.01 10 1 -0.17 0.07 0.41 -0.18 0.03 0.34 0.17 0.00 -0.23 11 1 -0.15 0.05 0.44 0.23 0.00 -0.42 -0.13 -0.02 0.18 12 6 -0.04 -0.03 -0.02 0.01 0.01 -0.02 0.00 0.06 0.02 13 1 0.05 -0.03 0.19 -0.07 0.02 -0.29 -0.07 0.07 -0.53 14 6 0.00 0.03 0.01 0.00 -0.03 0.03 0.00 -0.07 0.01 15 1 0.05 -0.07 0.06 0.00 -0.06 0.04 -0.01 0.02 -0.03 16 1 -0.04 0.02 -0.07 0.02 -0.03 0.15 0.04 -0.06 0.25 25 26 27 AU AG AG Frequencies -- 1342.9165 1384.9971 1473.6229 Red. masses -- 1.2418 1.4080 1.1820 Frc consts -- 1.3194 1.5913 1.5123 IR Inten -- 1.3760 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.01 -0.01 0.02 -0.02 -0.01 0.01 -0.07 2 1 0.09 -0.07 0.56 -0.01 0.02 0.00 0.04 0.01 0.18 3 6 -0.01 -0.02 0.03 0.03 -0.04 -0.12 -0.02 -0.01 0.03 4 1 0.04 -0.01 -0.07 -0.18 0.02 0.41 0.06 0.16 0.01 5 1 0.04 -0.05 -0.20 -0.25 0.05 0.42 0.19 -0.03 -0.07 6 6 0.00 0.07 -0.03 0.00 -0.01 0.01 0.00 0.02 -0.02 7 1 -0.04 0.07 -0.31 0.00 -0.01 0.14 0.08 0.03 0.40 8 1 -0.01 0.06 -0.03 0.03 -0.11 0.07 0.01 -0.40 0.23 9 6 -0.01 -0.02 0.03 -0.03 0.04 0.12 0.02 0.01 -0.03 10 1 0.04 -0.05 -0.20 0.25 -0.05 -0.42 -0.19 0.03 0.07 11 1 0.04 -0.01 -0.07 0.18 -0.02 -0.41 -0.06 -0.16 -0.01 12 6 0.00 -0.06 0.01 0.01 -0.02 0.02 0.01 -0.01 0.07 13 1 0.09 -0.07 0.56 0.01 -0.02 0.00 -0.04 -0.01 -0.18 14 6 0.00 0.07 -0.03 0.00 0.01 -0.01 0.00 -0.02 0.02 15 1 -0.01 0.06 -0.03 -0.03 0.11 -0.07 -0.01 0.40 -0.23 16 1 -0.04 0.07 -0.31 0.00 0.01 -0.14 -0.08 -0.03 -0.40 28 29 30 AU AG AU Frequencies -- 1476.0678 1509.2147 1523.5421 Red. masses -- 1.1824 1.1104 1.1070 Frc consts -- 1.5178 1.4902 1.5139 IR Inten -- 1.5137 0.0000 5.6321 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.08 0.00 0.00 0.02 0.00 0.00 0.01 2 1 0.04 0.01 0.20 0.01 0.00 -0.05 0.02 0.00 -0.02 3 6 -0.01 -0.01 0.03 -0.04 -0.04 -0.03 -0.05 -0.04 -0.03 4 1 0.05 0.11 0.01 0.14 0.46 0.02 0.15 0.47 0.00 5 1 0.11 -0.03 -0.07 0.42 -0.03 0.24 0.44 -0.04 0.20 6 6 0.00 0.02 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 7 1 0.08 0.03 0.42 -0.01 -0.01 -0.12 -0.01 -0.01 -0.08 8 1 0.01 -0.42 0.24 -0.01 0.12 -0.07 -0.01 0.08 -0.04 9 6 -0.01 -0.01 0.03 0.04 0.04 0.03 -0.05 -0.04 -0.03 10 1 0.11 -0.03 -0.07 -0.42 0.03 -0.24 0.44 -0.04 0.20 11 1 0.05 0.11 0.01 -0.14 -0.46 -0.02 0.15 0.47 0.00 12 6 -0.01 0.01 -0.08 0.00 0.00 -0.02 0.00 0.00 0.01 13 1 0.04 0.01 0.20 -0.01 0.00 0.05 0.02 0.00 -0.02 14 6 0.00 0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 0.01 15 1 0.01 -0.42 0.24 0.01 -0.12 0.07 -0.01 0.08 -0.04 16 1 0.08 0.03 0.42 0.01 0.01 0.12 -0.01 -0.01 -0.08 31 32 33 AG AU AG Frequencies -- 1731.0922 1734.3614 3022.0688 Red. masses -- 4.4590 4.5082 1.0617 Frc consts -- 7.8728 7.9898 5.7128 IR Inten -- 0.0000 18.0994 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.10 -0.27 0.04 -0.10 0.28 0.00 0.00 0.00 2 1 0.05 0.13 0.25 -0.05 -0.13 -0.26 0.00 0.01 0.00 3 6 0.01 -0.01 0.04 -0.01 0.00 -0.05 -0.05 -0.01 -0.02 4 1 -0.01 0.03 0.10 -0.01 -0.03 -0.07 0.54 -0.22 0.24 5 1 -0.01 -0.02 -0.11 0.00 0.02 0.13 0.02 0.32 -0.04 6 6 0.03 -0.12 0.23 -0.03 0.12 -0.23 0.00 0.00 0.00 7 1 -0.06 -0.17 -0.31 0.06 0.17 0.31 0.00 -0.01 0.00 8 1 0.03 0.32 0.02 -0.03 -0.32 -0.02 0.00 0.00 0.00 9 6 -0.01 0.01 -0.04 -0.01 0.00 -0.05 0.05 0.01 0.02 10 1 0.01 0.02 0.11 0.00 0.02 0.13 -0.02 -0.32 0.04 11 1 0.01 -0.03 -0.10 -0.01 -0.03 -0.07 -0.54 0.22 -0.24 12 6 0.04 -0.10 0.27 0.04 -0.10 0.28 0.00 0.00 0.00 13 1 -0.05 -0.13 -0.25 -0.05 -0.13 -0.26 0.00 -0.01 0.00 14 6 -0.03 0.12 -0.23 -0.03 0.12 -0.23 0.00 0.00 0.00 15 1 -0.03 -0.32 -0.02 -0.03 -0.32 -0.02 0.00 0.00 0.00 16 1 0.06 0.17 0.31 0.06 0.17 0.31 0.00 0.01 0.00 34 35 36 AU AG AU Frequencies -- 3031.5760 3060.1533 3080.2179 Red. masses -- 1.0611 1.0986 1.1027 Frc consts -- 5.7460 6.0612 6.1643 IR Inten -- 53.4959 0.0000 35.8867 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 0.01 0.00 2 1 0.00 -0.01 0.00 0.00 -0.05 0.00 -0.01 -0.12 0.00 3 6 -0.04 -0.01 -0.02 0.02 -0.06 0.02 0.02 -0.06 0.02 4 1 0.51 -0.20 0.22 -0.28 0.10 -0.12 -0.33 0.12 -0.14 5 1 0.02 0.38 -0.05 0.05 0.62 -0.07 0.05 0.58 -0.07 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 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 9 6 -0.04 -0.01 -0.02 -0.02 0.06 -0.02 0.02 -0.06 0.02 10 1 0.02 0.38 -0.05 -0.05 -0.62 0.07 0.05 0.58 -0.07 11 1 0.51 -0.20 0.22 0.28 -0.10 0.12 -0.33 0.12 -0.14 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 -0.01 0.00 0.00 0.05 0.00 -0.01 -0.12 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 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 -- 3135.8633 3136.9634 3155.3503 Red. masses -- 1.0834 1.0834 1.0663 Frc consts -- 6.2769 6.2812 6.2548 IR Inten -- 0.0000 56.1513 14.6717 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 -0.02 0.01 2 1 0.04 0.67 0.00 0.04 0.67 0.00 0.01 0.16 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 1 -0.03 0.01 -0.01 -0.04 0.02 -0.02 -0.01 0.00 -0.01 5 1 0.00 0.04 0.00 0.01 0.10 -0.01 0.00 0.01 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.03 -0.04 7 1 0.01 0.10 0.00 0.01 0.09 0.00 -0.03 -0.55 0.02 8 1 -0.03 -0.08 -0.14 -0.03 -0.08 -0.14 0.07 0.20 0.34 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 -0.04 0.00 0.01 0.10 -0.01 0.00 0.01 0.00 11 1 0.03 -0.01 0.01 -0.04 0.02 -0.02 -0.01 0.00 -0.01 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 -0.02 0.01 13 1 -0.04 -0.67 0.00 0.04 0.67 0.00 0.01 0.16 0.00 14 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.03 -0.04 15 1 0.03 0.08 0.14 -0.03 -0.08 -0.14 0.07 0.20 0.34 16 1 -0.01 -0.10 0.00 0.01 0.09 0.00 -0.03 -0.55 0.02 40 41 42 AG AG AU Frequencies -- 3155.6091 3233.7913 3233.8184 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2574 6.8729 6.8732 IR Inten -- 0.0000 0.0000 45.5079 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 2 1 -0.01 -0.17 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 6 0.00 -0.03 0.04 -0.01 -0.06 -0.04 0.01 0.06 0.04 7 1 0.03 0.55 -0.02 0.02 0.42 -0.03 -0.02 -0.42 0.03 8 1 -0.07 -0.20 -0.34 0.10 0.27 0.48 -0.10 -0.26 -0.48 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.01 0.17 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 14 6 0.00 0.03 -0.04 0.01 0.06 0.04 0.01 0.06 0.04 15 1 0.07 0.20 0.34 -0.10 -0.27 -0.48 -0.10 -0.26 -0.48 16 1 -0.03 -0.55 0.02 -0.02 -0.42 0.03 -0.02 -0.42 0.03 ------------------- - 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 6 and mass 12.00000 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 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 -- 110.833051352.268181373.32091 X -0.09670 0.09204 0.99105 Y 0.02284 0.99566 -0.09024 Z 0.99505 -0.01391 0.09838 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78148 0.06405 0.06307 Rotational constants (GHZ): 16.28342 1.33460 1.31414 Zero-point vibrational energy 374179.8 (Joules/Mol) 89.43112 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.16 117.52 173.47 318.35 502.34 (Kelvin) 566.75 665.11 900.31 963.71 1135.47 1349.86 1350.39 1352.51 1354.75 1442.49 1487.76 1490.66 1500.40 1536.32 1731.08 1800.27 1856.35 1905.93 1926.53 1932.15 1992.70 2120.21 2123.73 2171.42 2192.03 2490.65 2495.36 4348.08 4361.76 4402.87 4431.74 4511.80 4513.39 4539.84 4540.21 4652.70 4652.74 Zero-point correction= 0.142518 (Hartree/Particle) Thermal correction to Energy= 0.149865 Thermal correction to Enthalpy= 0.150809 Thermal correction to Gibbs Free Energy= 0.110934 Sum of electronic and zero-point Energies= -234.469213 Sum of electronic and thermal Energies= -234.461865 Sum of electronic and thermal Enthalpies= -234.460921 Sum of electronic and thermal Free Energies= -234.500796 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.042 25.455 83.924 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.264 19.494 17.972 Vibration 1 0.599 1.967 4.068 Vibration 2 0.600 1.962 3.850 Vibration 3 0.609 1.932 3.091 Vibration 4 0.648 1.809 1.949 Vibration 5 0.726 1.577 1.170 Vibration 6 0.761 1.483 0.985 Vibration 7 0.820 1.334 0.760 Q Log10(Q) Ln(Q) Total Bot 0.941760D-51 -51.026060 -117.491845 Total V=0 0.336767D+15 14.527330 33.450413 Vib (Bot) 0.198401D-63 -63.702456 -146.680325 Vib (Bot) 1 0.282052D+01 0.450330 1.036923 Vib (Bot) 2 0.252076D+01 0.401531 0.924559 Vib (Bot) 3 0.169478D+01 0.229113 0.527553 Vib (Bot) 4 0.893483D+00 -0.048914 -0.112628 Vib (Bot) 5 0.528727D+00 -0.276769 -0.637283 Vib (Bot) 6 0.454487D+00 -0.342479 -0.788587 Vib (Bot) 7 0.367245D+00 -0.435044 -1.001727 Vib (V=0) 0.709470D+02 1.850934 4.261933 Vib (V=0) 1 0.336450D+01 0.526920 1.213279 Vib (V=0) 2 0.306987D+01 0.487119 1.121634 Vib (V=0) 3 0.226700D+01 0.355451 0.818456 Vib (V=0) 4 0.152387D+01 0.182948 0.421254 Vib (V=0) 5 0.122770D+01 0.089093 0.205145 Vib (V=0) 6 0.117569D+01 0.070293 0.161856 Vib (V=0) 7 0.112038D+01 0.049365 0.113666 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162405D+06 5.210598 11.997846 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023789 0.000007859 -0.000021725 2 1 0.000016960 -0.000002661 0.000009631 3 6 0.000035347 0.000014281 0.000015508 4 1 -0.000002791 0.000004790 0.000008958 5 1 -0.000008857 -0.000003310 -0.000001480 6 6 -0.000006535 -0.000013945 0.000013660 7 1 0.000006349 0.000005045 -0.000002137 8 1 0.000012382 0.000005937 -0.000008379 9 6 -0.000035347 -0.000014281 -0.000015508 10 1 0.000008857 0.000003310 0.000001480 11 1 0.000002791 -0.000004790 -0.000008958 12 6 0.000023789 -0.000007859 0.000021725 13 1 -0.000016960 0.000002661 -0.000009631 14 6 0.000006535 0.000013945 -0.000013660 15 1 -0.000012382 -0.000005937 0.000008379 16 1 -0.000006349 -0.000005045 0.000002137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035347 RMS 0.000013128 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 0.00069 0.00134 0.00355 0.01126 Eigenvalues --- 0.01248 0.01453 0.02850 0.02993 0.03458 Eigenvalues --- 0.04590 0.04840 0.06026 0.06192 0.06664 Eigenvalues --- 0.07630 0.08229 0.08787 0.08863 0.11714 Eigenvalues --- 0.13025 0.14217 0.15230 0.17132 0.17263 Eigenvalues --- 0.20258 0.21397 0.24107 0.30981 0.43258 Eigenvalues --- 0.51020 0.58332 0.58633 0.69810 0.74527 Eigenvalues --- 0.81666 0.82362 0.84124 0.95196 0.96789 Eigenvalues --- 1.48145 1.48166 Angle between quadratic step and forces= 59.44 degrees. ClnCor: largest displacement from symmetrization is 1.42D-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 -0.000003 0.000010 -0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.57819 -0.00002 0.00000 -0.00012 -0.00016 0.57804 Y1 -0.93013 0.00001 0.00000 -0.00006 -0.00006 -0.93019 Z1 -3.49660 -0.00002 0.00000 0.00002 0.00002 -3.49658 X2 0.45442 0.00002 0.00000 0.00025 0.00020 0.45461 Y2 -2.98971 0.00000 0.00000 -0.00009 -0.00009 -2.98980 Z2 -3.48919 0.00001 0.00000 0.00015 0.00015 -3.48904 X3 1.05479 0.00004 0.00000 0.00007 0.00006 1.05485 Y3 0.28640 0.00001 0.00000 -0.00003 -0.00004 0.28636 Z3 -0.97207 0.00002 0.00000 0.00004 0.00003 -0.97204 X4 2.85743 0.00000 0.00000 -0.00002 -0.00002 2.85740 Y4 -0.39351 0.00000 0.00000 -0.00009 -0.00011 -0.39361 Z4 -0.19295 0.00001 0.00000 0.00015 0.00013 -0.19283 X5 1.24550 -0.00001 0.00000 0.00002 0.00002 1.24552 Y5 2.33895 0.00000 0.00000 -0.00005 -0.00006 2.33889 Z5 -1.20822 0.00000 0.00000 -0.00002 -0.00003 -1.20825 X6 0.27719 -0.00001 0.00000 -0.00015 -0.00020 0.27698 Y6 0.30330 -0.00001 0.00000 -0.00002 -0.00003 0.30328 Z6 -5.67335 0.00001 0.00000 0.00007 0.00006 -5.67328 X7 0.38087 0.00001 0.00000 0.00003 -0.00002 0.38085 Y7 2.35518 0.00001 0.00000 -0.00001 -0.00001 2.35517 Z7 -5.77475 0.00000 0.00000 0.00017 0.00017 -5.77458 X8 -0.07598 0.00001 0.00000 0.00015 0.00007 -0.07592 Y8 -0.68407 0.00001 0.00000 0.00019 0.00019 -0.68388 Z8 -7.43931 -0.00001 0.00000 -0.00012 -0.00012 -7.43943 X9 -1.05479 -0.00004 0.00000 -0.00007 -0.00006 -1.05485 Y9 -0.28640 -0.00001 0.00000 0.00003 0.00004 -0.28636 Z9 0.97207 -0.00002 0.00000 -0.00004 -0.00003 0.97204 X10 -1.24550 0.00001 0.00000 -0.00002 -0.00002 -1.24552 Y10 -2.33895 0.00000 0.00000 0.00005 0.00006 -2.33889 Z10 1.20822 0.00000 0.00000 0.00002 0.00003 1.20825 X11 -2.85743 0.00000 0.00000 0.00002 0.00002 -2.85740 Y11 0.39351 0.00000 0.00000 0.00009 0.00011 0.39361 Z11 0.19295 -0.00001 0.00000 -0.00015 -0.00013 0.19283 X12 -0.57819 0.00002 0.00000 0.00012 0.00016 -0.57804 Y12 0.93013 -0.00001 0.00000 0.00006 0.00006 0.93019 Z12 3.49660 0.00002 0.00000 -0.00002 -0.00002 3.49658 X13 -0.45442 -0.00002 0.00000 -0.00025 -0.00020 -0.45461 Y13 2.98971 0.00000 0.00000 0.00009 0.00009 2.98980 Z13 3.48919 -0.00001 0.00000 -0.00015 -0.00015 3.48904 X14 -0.27719 0.00001 0.00000 0.00015 0.00020 -0.27698 Y14 -0.30330 0.00001 0.00000 0.00002 0.00003 -0.30328 Z14 5.67335 -0.00001 0.00000 -0.00007 -0.00006 5.67328 X15 0.07598 -0.00001 0.00000 -0.00015 -0.00007 0.07592 Y15 0.68407 -0.00001 0.00000 -0.00019 -0.00019 0.68388 Z15 7.43931 0.00001 0.00000 0.00012 0.00012 7.43943 X16 -0.38087 -0.00001 0.00000 -0.00003 0.00002 -0.38085 Y16 -2.35518 -0.00001 0.00000 0.00001 0.00001 -2.35517 Z16 5.77475 0.00000 0.00000 -0.00017 -0.00017 5.77458 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000204 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-1.406674D-08 Optimization completed. -- Stationary point found. 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THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 0 hours 3 minutes 46.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 03 17:14:56 2012.