Entering Link 1 = C:\G09W\l1.exe PID= 2924. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 06-Nov-2009 ****************************************** %chk=C:\Documents and Settings\mlc107\Desktop\physical comp\1-antiCi-1-freq.chk ------------------------------------ # freq b3lyp/6-31g 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=6,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------- 1-antiCi-1 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.00697 -0.22605 -0.13529 H -3.04113 -1.31314 -0.1155 H -3.93261 0.27971 -0.39357 C -1.88586 0.4476 0.14803 H -1.89702 1.53872 0.11473 C -0.5626 -0.17884 0.50599 H -0.66995 -1.27069 0.56259 H -0.24497 0.16001 1.50347 C 0.5626 0.17884 -0.50599 H 0.24497 -0.16001 -1.50347 H 0.66995 1.27069 -0.56259 C 1.88586 -0.4476 -0.14803 H 1.89702 -1.53872 -0.11473 C 3.00697 0.22605 0.13529 H 3.04113 1.31314 0.1155 H 3.93261 -0.27971 0.39357 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 -3.006969 -0.226054 -0.135292 2 1 0 -3.041135 -1.313142 -0.115501 3 1 0 -3.932608 0.279708 -0.393567 4 6 0 -1.885859 0.447600 0.148029 5 1 0 -1.897019 1.538723 0.114726 6 6 0 -0.562600 -0.178842 0.505989 7 1 0 -0.669946 -1.270693 0.562594 8 1 0 -0.244974 0.160013 1.503472 9 6 0 0.562600 0.178842 -0.505989 10 1 0 0.244974 -0.160013 -1.503472 11 1 0 0.669946 1.270693 -0.562594 12 6 0 1.885859 -0.447600 -0.148029 13 1 0 1.897019 -1.538723 -0.114726 14 6 0 3.006969 0.226054 0.135292 15 1 0 3.041135 1.313142 0.115501 16 1 0 3.932608 -0.279708 0.393567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087805 0.000000 3 H 1.085959 1.846406 0.000000 4 C 1.338271 2.122339 2.123840 0.000000 5 H 2.099746 3.081418 2.446856 1.091687 0.000000 6 C 2.527531 2.795714 3.518014 1.507176 2.209929 7 H 2.653299 2.466607 3.736703 2.145423 3.098243 8 H 3.234689 3.551024 4.148702 2.147659 2.560998 9 C 3.611535 3.919873 4.497745 2.548514 2.878244 10 H 3.528655 3.748957 4.344817 2.763530 3.176853 11 H 3.992812 4.544031 4.711065 2.777518 2.668316 12 C 4.897858 5.002548 5.868887 3.887788 4.280734 13 H 5.076674 4.943303 6.113018 4.280734 4.890607 14 C 6.036975 6.245925 6.959907 4.897858 5.076674 15 H 6.245925 6.629082 7.068255 5.002548 4.943303 16 H 6.959907 7.068255 7.924276 5.868887 6.113018 6 7 8 9 10 6 C 0.000000 7 H 1.098575 0.000000 8 H 1.100310 1.764305 0.000000 9 C 1.555029 2.182245 2.165748 0.000000 10 H 2.165748 2.517800 3.063360 1.100310 0.000000 11 H 2.182245 3.085450 2.517800 1.098575 1.764305 12 C 2.548514 2.777518 2.763530 1.507176 2.147659 13 H 2.878244 2.668316 3.176853 2.209929 2.560998 14 C 3.611535 3.992812 3.528655 2.527531 3.234689 15 H 3.919873 4.544031 3.748957 2.795714 3.551024 16 H 4.497745 4.711065 4.344817 3.518014 4.148702 11 12 13 14 15 11 H 0.000000 12 C 2.145423 0.000000 13 H 3.098243 1.091687 0.000000 14 C 2.653299 1.338271 2.099746 0.000000 15 H 2.466607 2.122339 3.081418 1.087805 0.000000 16 H 3.736703 2.123840 2.446856 1.085959 1.846406 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 -3.006969 -0.226054 -0.135292 2 1 0 -3.041135 -1.313142 -0.115501 3 1 0 -3.932608 0.279708 -0.393567 4 6 0 -1.885859 0.447600 0.148029 5 1 0 -1.897019 1.538723 0.114726 6 6 0 -0.562600 -0.178842 0.505989 7 1 0 -0.669946 -1.270693 0.562594 8 1 0 -0.244974 0.160013 1.503472 9 6 0 0.562600 0.178842 -0.505989 10 1 0 0.244974 -0.160013 -1.503472 11 1 0 0.669946 1.270693 -0.562594 12 6 0 1.885859 -0.447600 -0.148029 13 1 0 1.897019 -1.538723 -0.114726 14 6 0 3.006969 0.226054 0.135292 15 1 0 3.041135 1.313142 0.115501 16 1 0 3.932608 -0.279708 0.393567 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2115713 1.3275084 1.3072501 Standard basis: 6-31G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 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. 74 basis functions, 172 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9998294078 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (AU) (AG) (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) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (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=4908306. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.559696567 A.U. after 13 cycles Convg = 0.1898D-08 -V/T = 2.0061 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4654599. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. 27 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 7.67D+01 5.80D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 1.34D+01 9.56D-01. 27 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 6.84D-01 1.44D-01. 27 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 4.67D-03 1.02D-02. 27 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 2.28D-05 6.63D-04. 13 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 3.04D-08 2.24D-05. 3 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 3.21D-11 7.39D-07. 1 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 3.16D-14 2.48D-08. Inverted reduced A of dimension 152 with in-core refinement. Isotropic polarizability for W= 0.000000 62.38 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 (AU) (AG) (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) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18545 -10.18544 -10.18323 -10.18312 -10.17255 Alpha occ. eigenvalues -- -10.17255 -0.81137 -0.77188 -0.71269 -0.63349 Alpha occ. eigenvalues -- -0.55827 -0.54958 -0.47723 -0.46110 -0.44233 Alpha occ. eigenvalues -- -0.40358 -0.40284 -0.38155 -0.35143 -0.33859 Alpha occ. eigenvalues -- -0.33002 -0.26067 -0.24743 Alpha virt. eigenvalues -- 0.01850 0.02600 0.10947 0.11311 0.12774 Alpha virt. eigenvalues -- 0.14644 0.15078 0.15755 0.18696 0.18726 Alpha virt. eigenvalues -- 0.19155 0.20509 0.24125 0.29711 0.31282 Alpha virt. eigenvalues -- 0.37512 0.37803 0.51113 0.53614 0.54640 Alpha virt. eigenvalues -- 0.55111 0.56905 0.59158 0.62546 0.62960 Alpha virt. eigenvalues -- 0.66081 0.67255 0.70882 0.71128 0.71900 Alpha virt. eigenvalues -- 0.76220 0.79266 0.81431 0.85455 0.87026 Alpha virt. eigenvalues -- 0.90302 0.90661 0.94139 0.95225 0.96393 Alpha virt. eigenvalues -- 0.96971 0.99067 1.00331 1.03506 1.14084 Alpha virt. eigenvalues -- 1.22047 1.23465 1.36536 1.37209 1.41510 Alpha virt. eigenvalues -- 1.61960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.999672 0.374881 0.365962 0.648063 -0.045464 -0.038256 2 H 0.374881 0.585069 -0.041575 -0.040196 0.005558 -0.011372 3 H 0.365962 -0.041575 0.581266 -0.026331 -0.007375 0.004762 4 C 0.648063 -0.040196 -0.026331 4.860337 0.370676 0.346903 5 H -0.045464 0.005558 -0.007375 0.370676 0.608978 -0.053835 6 C -0.038256 -0.011372 0.004762 0.346903 -0.053835 5.139096 7 H -0.005186 0.006150 0.000114 -0.044658 0.005020 0.374506 8 H 0.000868 0.000181 -0.000208 -0.036513 -0.002151 0.366590 9 C -0.001175 0.000190 -0.000107 -0.043427 -0.002131 0.303396 10 H 0.001689 0.000072 -0.000053 0.000634 -0.000237 -0.046757 11 H 0.000086 0.000016 0.000008 -0.001582 0.003886 -0.041864 12 C -0.000072 -0.000004 0.000002 0.004861 0.000059 -0.043427 13 H 0.000001 -0.000001 0.000000 0.000059 0.000004 -0.002131 14 C 0.000000 0.000000 0.000000 -0.000072 0.000001 -0.001175 15 H 0.000000 0.000000 0.000000 -0.000004 -0.000001 0.000190 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000107 7 8 9 10 11 12 1 C -0.005186 0.000868 -0.001175 0.001689 0.000086 -0.000072 2 H 0.006150 0.000181 0.000190 0.000072 0.000016 -0.000004 3 H 0.000114 -0.000208 -0.000107 -0.000053 0.000008 0.000002 4 C -0.044658 -0.036513 -0.043427 0.000634 -0.001582 0.004861 5 H 0.005020 -0.002151 -0.002131 -0.000237 0.003886 0.000059 6 C 0.374506 0.366590 0.303396 -0.046757 -0.041864 -0.043427 7 H 0.608882 -0.036573 -0.041864 -0.004793 0.005280 -0.001582 8 H -0.036573 0.606989 -0.046757 0.006209 -0.004793 0.000634 9 C -0.041864 -0.046757 5.139096 0.366590 0.374506 0.346903 10 H -0.004793 0.006209 0.366590 0.606989 -0.036573 -0.036513 11 H 0.005280 -0.004793 0.374506 -0.036573 0.608882 -0.044658 12 C -0.001582 0.000634 0.346903 -0.036513 -0.044658 4.860337 13 H 0.003886 -0.000237 -0.053835 -0.002151 0.005020 0.370676 14 C 0.000086 0.001689 -0.038256 0.000868 -0.005186 0.648063 15 H 0.000016 0.000072 -0.011372 0.000181 0.006150 -0.040196 16 H 0.000008 -0.000053 0.004762 -0.000208 0.000114 -0.026331 13 14 15 16 1 C 0.000001 0.000000 0.000000 0.000000 2 H -0.000001 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000059 -0.000072 -0.000004 0.000002 5 H 0.000004 0.000001 -0.000001 0.000000 6 C -0.002131 -0.001175 0.000190 -0.000107 7 H 0.003886 0.000086 0.000016 0.000008 8 H -0.000237 0.001689 0.000072 -0.000053 9 C -0.053835 -0.038256 -0.011372 0.004762 10 H -0.002151 0.000868 0.000181 -0.000208 11 H 0.005020 -0.005186 0.006150 0.000114 12 C 0.370676 0.648063 -0.040196 -0.026331 13 H 0.608978 -0.045464 0.005558 -0.007375 14 C -0.045464 4.999672 0.374881 0.365962 15 H 0.005558 0.374881 0.585069 -0.041575 16 H -0.007375 0.365962 -0.041575 0.581266 Mulliken atomic charges: 1 1 C -0.301068 2 H 0.121032 3 H 0.123535 4 C -0.038751 5 H 0.117010 6 C -0.296518 7 H 0.130707 8 H 0.144053 9 C -0.296518 10 H 0.144053 11 H 0.130707 12 C -0.038751 13 H 0.117010 14 C -0.301068 15 H 0.121032 16 H 0.123535 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.056501 4 C 0.078260 6 C -0.021759 9 C -0.021759 12 C 0.078260 14 C -0.056501 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.121410 2 H 0.025733 3 H 0.019647 4 C 0.064222 5 H -0.006304 6 C 0.085179 7 H -0.032709 8 H -0.034357 9 C 0.085179 10 H -0.034357 11 H -0.032709 12 C 0.064222 13 H -0.006304 14 C -0.121410 15 H 0.025733 16 H 0.019647 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.076031 2 H 0.000000 3 H 0.000000 4 C 0.057918 5 H 0.000000 6 C 0.018113 7 H 0.000000 8 H 0.000000 9 C 0.018113 10 H 0.000000 11 H 0.000000 12 C 0.057918 13 H 0.000000 14 C -0.076031 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 931.0741 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= -38.5759 YY= -35.9646 ZZ= -40.7965 XY= -0.1109 XZ= 1.1550 YZ= 0.0646 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1303 YY= 2.4811 ZZ= -2.3508 XY= -0.1109 XZ= 1.1550 YZ= 0.0646 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= -1048.2351 YYYY= -100.6486 ZZZZ= -84.7506 XXXY= -7.4681 XXXZ= 28.4369 YYYX= -0.6628 YYYZ= 1.0176 ZZZX= -0.2191 ZZZY= 1.9880 XXYY= -188.8963 XXZZ= -217.9382 YYZZ= -33.4864 XXYZ= -1.6608 YYXZ= 0.3839 ZZXY= -0.8622 N-N= 2.109998294078D+02 E-N=-9.647391824748D+02 KE= 2.331488245365D+02 Symmetry AG KE= 1.181511557811D+02 Symmetry AU KE= 1.149976687554D+02 Exact polarizability: 92.133 9.214 58.648 9.914 1.265 36.349 Approx polarizability: 115.805 21.255 85.868 16.982 4.672 48.584 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 --- -18.1695 -11.4597 -0.0011 -0.0010 -0.0008 0.4876 Low frequencies --- 70.3194 79.0140 115.4009 Diagonal vibrational polarizability: 1.6150248 1.0469266 4.6380918 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 -- 70.3194 79.0140 115.3971 Red. masses -- 2.7089 2.6442 2.4434 Frc consts -- 0.0079 0.0097 0.0192 IR Inten -- 0.0202 0.1108 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.22 -0.04 0.18 0.00 0.12 -0.02 -0.10 2 1 -0.12 0.01 0.45 -0.18 0.18 -0.13 0.23 -0.03 -0.27 3 1 -0.07 0.00 0.25 0.02 0.33 0.08 0.10 -0.07 -0.12 4 6 0.02 0.00 -0.10 0.05 0.00 0.05 0.03 0.04 0.13 5 1 0.08 -0.01 -0.32 0.18 0.01 0.18 -0.06 0.04 0.29 6 6 0.03 0.00 -0.13 -0.01 -0.18 -0.05 0.06 0.09 0.10 7 1 0.04 0.00 -0.11 -0.11 -0.18 -0.15 0.06 0.10 0.29 8 1 0.05 0.01 -0.13 0.05 -0.30 -0.03 0.18 0.25 0.00 9 6 0.03 0.00 -0.13 -0.01 -0.18 -0.05 -0.06 -0.09 -0.10 10 1 0.05 0.01 -0.13 0.05 -0.30 -0.03 -0.18 -0.25 0.00 11 1 0.04 0.00 -0.11 -0.11 -0.18 -0.15 -0.06 -0.10 -0.29 12 6 0.02 0.00 -0.10 0.05 0.00 0.05 -0.03 -0.04 -0.13 13 1 0.08 -0.01 -0.32 0.18 0.01 0.18 0.06 -0.04 -0.29 14 6 -0.06 0.00 0.22 -0.04 0.18 0.00 -0.12 0.02 0.10 15 1 -0.12 0.01 0.45 -0.18 0.18 -0.13 -0.23 0.03 0.27 16 1 -0.07 0.00 0.25 0.02 0.33 0.08 -0.10 0.07 0.12 4 5 6 AU AG AG Frequencies -- 223.4896 354.8981 402.4423 Red. masses -- 1.7854 2.5510 1.9778 Frc consts -- 0.0525 0.1893 0.1887 IR Inten -- 0.1767 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.03 0.17 0.01 0.02 0.08 -0.05 0.04 2 1 0.17 -0.06 -0.26 0.12 0.01 0.27 0.38 -0.06 -0.02 3 1 -0.08 -0.10 0.27 0.21 -0.01 -0.18 -0.08 -0.29 0.15 4 6 -0.04 0.02 0.10 0.17 0.00 -0.04 -0.03 0.15 -0.02 5 1 -0.17 0.03 0.41 0.29 -0.01 -0.28 -0.13 0.15 0.09 6 6 0.02 0.04 -0.14 0.07 -0.08 0.01 -0.06 0.03 -0.08 7 1 0.03 0.03 -0.21 0.05 -0.09 -0.15 -0.23 0.04 -0.24 8 1 0.10 -0.05 -0.13 0.11 -0.22 0.04 -0.09 -0.17 0.00 9 6 0.02 0.04 -0.14 -0.07 0.08 -0.01 0.06 -0.03 0.08 10 1 0.10 -0.05 -0.13 -0.11 0.22 -0.04 0.09 0.17 0.00 11 1 0.03 0.03 -0.21 -0.05 0.09 0.15 0.23 -0.04 0.24 12 6 -0.04 0.02 0.10 -0.17 0.00 0.04 0.03 -0.15 0.02 13 1 -0.17 0.03 0.41 -0.29 0.01 0.28 0.13 -0.15 -0.09 14 6 0.01 -0.05 0.03 -0.17 -0.01 -0.02 -0.08 0.05 -0.04 15 1 0.17 -0.06 -0.26 -0.12 -0.01 -0.27 -0.38 0.06 0.02 16 1 -0.08 -0.10 0.27 -0.21 0.01 0.18 0.08 0.29 -0.15 7 8 9 AU AG AU Frequencies -- 470.7721 632.8181 679.9219 Red. masses -- 1.9478 1.5462 1.4708 Frc consts -- 0.2543 0.3648 0.4006 IR Inten -- 2.6620 0.0000 25.0620 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 -0.02 -0.03 -0.01 -0.03 0.01 0.01 0.02 2 1 -0.33 0.03 -0.18 -0.05 -0.01 0.31 0.14 0.00 -0.28 3 1 -0.01 0.26 0.10 0.05 -0.09 -0.50 -0.13 -0.02 0.48 4 6 0.00 -0.13 0.01 -0.08 0.04 0.10 0.04 0.01 -0.12 5 1 -0.03 -0.12 0.10 -0.03 0.03 -0.22 -0.01 0.02 0.19 6 6 0.10 0.06 0.00 -0.03 -0.01 0.05 -0.03 -0.03 0.05 7 1 0.29 0.05 0.18 -0.11 -0.01 -0.11 -0.06 -0.02 0.20 8 1 0.06 0.28 -0.05 0.08 -0.18 0.06 -0.17 0.13 0.04 9 6 0.10 0.06 0.00 0.03 0.01 -0.05 -0.03 -0.03 0.05 10 1 0.06 0.28 -0.05 -0.08 0.18 -0.06 -0.17 0.13 0.04 11 1 0.29 0.05 0.18 0.11 0.01 0.11 -0.06 -0.02 0.20 12 6 0.00 -0.13 0.01 0.08 -0.04 -0.10 0.04 0.01 -0.12 13 1 -0.03 -0.12 0.10 0.03 -0.03 0.22 -0.01 0.02 0.19 14 6 -0.10 0.03 -0.02 0.03 0.01 0.03 0.01 0.01 0.02 15 1 -0.33 0.03 -0.18 0.05 0.01 -0.31 0.14 0.00 -0.28 16 1 -0.01 0.26 0.10 -0.05 0.09 0.50 -0.13 -0.02 0.48 10 11 12 AU AU AG Frequencies -- 806.0149 946.8406 956.4494 Red. masses -- 1.2224 2.3227 1.5509 Frc consts -- 0.4679 1.2269 0.8359 IR Inten -- 4.9984 0.4742 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.11 0.03 -0.03 0.05 -0.05 0.03 2 1 -0.10 -0.01 -0.05 0.29 0.01 0.05 -0.35 -0.03 -0.11 3 1 -0.01 0.06 0.10 -0.33 -0.39 -0.07 0.29 0.34 -0.08 4 6 0.00 -0.01 -0.04 -0.07 0.08 -0.03 0.02 -0.03 0.03 5 1 -0.09 -0.01 0.00 0.04 0.08 0.00 -0.22 -0.03 -0.06 6 6 0.04 0.05 0.05 0.16 -0.07 0.05 -0.01 0.11 -0.07 7 1 0.05 0.02 -0.46 0.17 -0.08 0.06 -0.18 0.11 -0.18 8 1 -0.16 -0.39 0.26 0.19 -0.07 0.04 0.00 -0.07 -0.02 9 6 0.04 0.05 0.05 0.16 -0.07 0.05 0.01 -0.11 0.07 10 1 -0.16 -0.39 0.26 0.19 -0.07 0.04 0.00 0.07 0.02 11 1 0.05 0.02 -0.46 0.17 -0.08 0.06 0.18 -0.11 0.18 12 6 0.00 -0.01 -0.04 -0.07 0.08 -0.03 -0.02 0.03 -0.03 13 1 -0.09 -0.01 0.00 0.04 0.08 0.00 0.22 0.03 0.06 14 6 -0.02 -0.01 0.00 -0.11 0.03 -0.03 -0.05 0.05 -0.03 15 1 -0.10 -0.01 -0.05 0.29 0.01 0.05 0.35 0.03 0.11 16 1 -0.01 0.06 0.10 -0.33 -0.39 -0.07 -0.29 -0.34 0.08 13 14 15 AG AU AG Frequencies -- 975.4033 977.4342 1016.2559 Red. masses -- 1.3191 1.3376 1.8309 Frc consts -- 0.7394 0.7529 1.1141 IR Inten -- 0.0000 103.5608 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.11 0.03 0.00 -0.11 0.06 0.01 0.00 2 1 0.18 -0.01 -0.46 -0.13 0.01 0.51 -0.01 0.02 0.28 3 1 0.10 -0.05 -0.46 -0.12 0.01 0.44 0.12 0.04 -0.13 4 6 0.01 0.00 -0.02 -0.01 0.00 0.03 0.03 -0.04 0.04 5 1 0.07 0.00 -0.01 -0.01 0.00 0.04 0.12 -0.04 0.28 6 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.16 -0.04 -0.04 7 1 0.04 -0.02 0.06 0.00 0.00 0.01 -0.04 -0.03 0.22 8 1 -0.06 0.06 -0.02 0.02 0.01 -0.01 -0.36 0.27 -0.08 9 6 0.01 0.02 0.01 0.00 0.00 0.00 0.16 0.04 0.04 10 1 0.06 -0.06 0.02 0.02 0.01 -0.01 0.36 -0.27 0.08 11 1 -0.04 0.02 -0.06 0.00 0.00 0.01 0.04 0.03 -0.22 12 6 -0.01 0.00 0.02 -0.01 0.00 0.03 -0.03 0.04 -0.04 13 1 -0.07 0.00 0.01 -0.01 0.00 0.04 -0.12 0.04 -0.28 14 6 0.03 -0.01 -0.11 0.03 0.00 -0.11 -0.06 -0.01 0.00 15 1 -0.18 0.01 0.46 -0.13 0.01 0.51 0.01 -0.02 -0.28 16 1 -0.10 0.05 0.46 -0.12 0.01 0.44 -0.12 -0.04 0.13 16 17 18 AG AU AG Frequencies -- 1035.5835 1047.2652 1056.8843 Red. masses -- 2.3644 1.1056 1.4086 Frc consts -- 1.4940 0.7144 0.9270 IR Inten -- 0.0000 19.7497 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.02 0.00 -0.01 -0.01 -0.01 -0.01 0.02 2 1 -0.06 -0.02 -0.30 0.02 -0.02 -0.30 -0.10 0.00 0.20 3 1 0.05 0.14 0.25 -0.05 0.04 0.27 0.06 0.01 -0.21 4 6 0.02 0.00 -0.02 -0.02 0.01 0.06 0.02 0.01 -0.10 5 1 -0.01 -0.01 -0.24 0.08 -0.01 -0.55 -0.22 0.03 0.55 6 6 -0.14 -0.03 0.20 0.01 0.00 0.00 0.02 0.00 0.08 7 1 -0.32 -0.03 0.04 -0.06 0.01 0.03 -0.04 0.00 -0.08 8 1 -0.08 -0.18 0.22 0.10 -0.04 -0.01 0.07 -0.12 0.09 9 6 0.14 0.03 -0.20 0.01 0.00 0.00 -0.02 0.00 -0.08 10 1 0.08 0.18 -0.22 0.10 -0.04 -0.01 -0.07 0.12 -0.09 11 1 0.32 0.03 -0.04 -0.06 0.01 0.03 0.04 0.00 0.08 12 6 -0.02 0.00 0.02 -0.02 0.01 0.06 -0.02 -0.01 0.10 13 1 0.01 0.01 0.24 0.08 -0.01 -0.55 0.22 -0.03 -0.55 14 6 -0.03 0.02 -0.02 0.00 -0.01 -0.01 0.01 0.01 -0.02 15 1 0.06 0.02 0.30 0.02 -0.02 -0.30 0.10 0.00 -0.20 16 1 -0.05 -0.14 -0.25 -0.05 0.04 0.27 -0.06 -0.01 0.21 19 20 21 AU AG AU Frequencies -- 1087.9177 1221.3031 1264.9595 Red. masses -- 1.3318 2.1180 1.4107 Frc consts -- 0.9287 1.8614 1.3299 IR Inten -- 9.9077 0.0000 1.2447 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.01 0.05 -0.06 0.01 -0.04 0.03 -0.01 2 1 0.30 0.04 0.03 -0.27 -0.04 -0.07 0.14 0.02 0.02 3 1 -0.14 -0.19 0.00 0.19 0.23 0.04 -0.13 -0.14 0.00 4 6 0.02 -0.07 0.04 -0.06 0.13 -0.02 0.06 -0.08 -0.02 5 1 0.38 -0.07 -0.04 -0.28 0.13 -0.08 0.07 -0.08 0.07 6 6 -0.06 0.03 -0.02 0.02 -0.15 -0.01 -0.03 0.07 0.03 7 1 0.29 -0.01 -0.12 0.22 -0.15 0.26 -0.39 0.10 -0.04 8 1 -0.29 0.06 0.04 0.05 0.16 -0.12 0.47 -0.12 -0.07 9 6 -0.06 0.03 -0.02 -0.02 0.15 0.01 -0.03 0.07 0.03 10 1 -0.29 0.06 0.04 -0.05 -0.16 0.12 0.47 -0.12 -0.07 11 1 0.29 -0.01 -0.12 -0.22 0.15 -0.26 -0.39 0.10 -0.04 12 6 0.02 -0.07 0.04 0.06 -0.13 0.02 0.06 -0.08 -0.02 13 1 0.38 -0.07 -0.04 0.28 -0.13 0.08 0.07 -0.08 0.07 14 6 -0.01 0.05 -0.01 -0.05 0.06 -0.01 -0.04 0.03 -0.01 15 1 0.30 0.04 0.03 0.27 0.04 0.07 0.14 0.02 0.02 16 1 -0.14 -0.19 0.00 -0.19 -0.23 -0.04 -0.13 -0.14 0.00 22 23 24 AU AG AG Frequencies -- 1321.4962 1332.9064 1358.7559 Red. masses -- 1.2776 1.1038 1.2568 Frc consts -- 1.3146 1.1555 1.3671 IR Inten -- 1.3185 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.01 0.02 0.02 0.00 0.02 0.07 0.00 2 1 -0.07 -0.02 -0.04 0.08 0.02 0.02 0.28 0.07 0.07 3 1 0.05 0.07 0.05 0.05 0.06 0.01 -0.01 0.01 0.00 4 6 -0.02 0.04 -0.04 -0.02 0.00 0.01 0.01 -0.06 0.00 5 1 0.16 0.04 0.06 -0.16 0.00 -0.07 -0.58 -0.08 -0.15 6 6 -0.08 -0.01 0.04 0.03 0.03 0.04 -0.02 -0.03 -0.01 7 1 0.47 -0.07 -0.13 0.38 -0.02 -0.17 -0.08 -0.02 0.08 8 1 0.43 -0.04 -0.11 -0.48 -0.03 0.22 0.14 0.01 -0.08 9 6 -0.08 -0.01 0.04 -0.03 -0.03 -0.04 0.02 0.03 0.01 10 1 0.43 -0.04 -0.11 0.48 0.03 -0.22 -0.14 -0.01 0.08 11 1 0.47 -0.07 -0.13 -0.38 0.02 0.17 0.08 0.02 -0.08 12 6 -0.02 0.04 -0.04 0.02 0.00 -0.01 -0.01 0.06 0.00 13 1 0.16 0.04 0.06 0.16 0.00 0.07 0.58 0.08 0.15 14 6 0.01 -0.03 0.01 -0.02 -0.02 0.00 -0.02 -0.07 0.00 15 1 -0.07 -0.02 -0.04 -0.08 -0.02 -0.02 -0.28 -0.07 -0.07 16 1 0.05 0.07 0.05 -0.05 -0.06 -0.01 0.01 -0.01 0.00 25 26 27 AU AG AG Frequencies -- 1361.7685 1389.8762 1493.7817 Red. masses -- 1.2228 1.3256 1.1766 Frc consts -- 1.3360 1.5088 1.5469 IR Inten -- 1.4713 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 -0.01 0.01 0.00 0.00 -0.01 -0.02 0.00 2 1 -0.29 -0.07 -0.07 0.06 0.00 -0.01 0.41 -0.02 0.11 3 1 -0.03 -0.05 -0.01 0.04 0.07 0.03 0.23 0.42 0.05 4 6 0.01 0.05 0.01 -0.01 0.00 -0.01 -0.08 -0.01 -0.02 5 1 0.56 0.07 0.15 0.06 0.00 0.00 0.18 -0.01 0.06 6 6 0.02 0.02 -0.01 -0.11 0.04 0.02 0.02 0.01 -0.01 7 1 -0.20 0.05 0.01 0.49 -0.03 -0.25 -0.07 0.01 0.13 8 1 -0.07 0.01 0.03 0.39 0.01 -0.14 0.04 -0.13 0.04 9 6 0.02 0.02 -0.01 0.11 -0.04 -0.02 -0.02 -0.01 0.01 10 1 -0.07 0.01 0.03 -0.39 -0.01 0.14 -0.04 0.13 -0.04 11 1 -0.20 0.05 0.01 -0.49 0.03 0.25 0.07 -0.01 -0.13 12 6 0.01 0.05 0.01 0.01 0.00 0.01 0.08 0.01 0.02 13 1 0.56 0.07 0.15 -0.06 0.00 0.00 -0.18 0.01 -0.06 14 6 -0.03 -0.07 -0.01 -0.01 0.00 0.00 0.01 0.02 0.00 15 1 -0.29 -0.07 -0.07 -0.06 0.00 0.01 -0.41 0.02 -0.11 16 1 -0.03 -0.05 -0.01 -0.04 -0.07 -0.03 -0.23 -0.42 -0.05 28 29 30 AU AG AU Frequencies -- 1497.5189 1527.6913 1540.7825 Red. masses -- 1.1821 1.1001 1.1013 Frc consts -- 1.5619 1.5127 1.5405 IR Inten -- 2.4424 0.0000 8.5278 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 -0.41 0.02 -0.11 -0.09 0.01 -0.02 0.06 0.00 0.01 3 1 -0.23 -0.43 -0.05 -0.05 -0.10 -0.01 0.03 0.05 0.01 4 6 0.07 0.01 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 5 1 -0.20 0.01 -0.06 -0.03 0.00 0.01 0.01 0.00 -0.02 6 6 -0.03 -0.01 0.00 -0.03 0.04 -0.04 0.02 -0.04 0.05 7 1 0.08 -0.02 -0.07 0.20 0.02 0.45 -0.15 -0.03 -0.47 8 1 -0.02 0.08 -0.03 0.02 -0.47 0.13 0.01 0.47 -0.14 9 6 -0.03 -0.01 0.00 0.03 -0.04 0.04 0.02 -0.04 0.05 10 1 -0.02 0.08 -0.03 -0.02 0.47 -0.13 0.01 0.47 -0.14 11 1 0.08 -0.02 -0.07 -0.20 -0.02 -0.45 -0.15 -0.03 -0.47 12 6 0.07 0.01 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 13 1 -0.20 0.01 -0.06 0.03 0.00 -0.01 0.01 0.00 -0.02 14 6 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 -0.41 0.02 -0.11 0.09 -0.01 0.02 0.06 0.00 0.01 16 1 -0.23 -0.43 -0.05 0.05 0.10 0.01 0.03 0.05 0.01 31 32 33 AG AU AG Frequencies -- 1724.4502 1727.9795 3017.2450 Red. masses -- 4.3783 4.4513 1.0600 Frc consts -- 7.6711 7.8310 5.6857 IR Inten -- 0.0000 19.5019 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.12 0.06 -0.22 -0.12 -0.06 0.00 0.00 0.00 2 1 -0.31 0.17 -0.09 0.31 -0.17 0.09 0.00 0.01 0.00 3 1 0.02 -0.33 0.02 -0.03 0.32 -0.02 0.00 0.00 0.00 4 6 -0.26 -0.10 -0.07 0.27 0.10 0.07 0.00 0.00 0.00 5 1 0.24 -0.13 0.07 -0.25 0.13 -0.07 0.00 -0.01 0.00 6 6 0.03 0.01 0.01 -0.05 -0.01 -0.01 -0.01 0.01 -0.05 7 1 -0.10 0.01 -0.02 0.13 -0.02 0.00 -0.04 -0.33 0.00 8 1 0.11 -0.04 -0.01 -0.08 0.04 -0.01 0.18 0.21 0.56 9 6 -0.03 -0.01 -0.01 -0.05 -0.01 -0.01 0.01 -0.01 0.05 10 1 -0.11 0.04 0.01 -0.08 0.04 -0.01 -0.18 -0.21 -0.56 11 1 0.10 -0.01 0.02 0.13 -0.02 0.00 0.04 0.33 0.00 12 6 0.26 0.10 0.07 0.27 0.10 0.07 0.00 0.00 0.00 13 1 -0.24 0.13 -0.07 -0.25 0.13 -0.07 0.00 0.01 0.00 14 6 -0.22 -0.12 -0.06 -0.22 -0.12 -0.06 0.00 0.00 0.00 15 1 0.31 -0.17 0.09 0.31 -0.17 0.09 0.00 -0.01 0.00 16 1 -0.02 0.33 -0.02 -0.03 0.32 -0.02 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3027.4695 3057.8555 3080.6482 Red. masses -- 1.0599 1.0964 1.1014 Frc consts -- 5.7236 6.0405 6.1586 IR Inten -- 59.2787 0.0000 36.5830 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 0.01 0.00 0.00 0.06 0.00 0.00 -0.13 0.00 6 6 -0.01 0.02 -0.04 0.01 0.06 0.02 -0.01 -0.06 -0.03 7 1 -0.04 -0.39 0.00 -0.06 -0.62 0.03 0.06 0.57 -0.03 8 1 0.17 0.19 0.53 -0.10 -0.09 -0.30 0.11 0.11 0.35 9 6 -0.01 0.02 -0.04 -0.01 -0.06 -0.02 -0.01 -0.06 -0.03 10 1 0.17 0.19 0.53 0.10 0.09 0.30 0.11 0.11 0.35 11 1 -0.04 -0.39 0.00 0.06 0.62 -0.03 0.06 0.57 -0.03 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 -0.06 0.00 0.00 -0.13 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 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 37 38 39 AG AU AU Frequencies -- 3138.1807 3139.4540 3158.8762 Red. masses -- 1.0824 1.0823 1.0690 Frc consts -- 6.2805 6.2850 6.2849 IR Inten -- 0.0000 59.8712 13.7219 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.03 0.01 2 1 0.00 0.11 0.00 0.00 0.11 0.00 -0.01 -0.55 0.01 3 1 0.16 -0.09 0.04 0.16 -0.09 0.04 -0.34 0.20 -0.09 4 6 0.00 -0.06 0.00 0.00 -0.06 0.00 -0.01 -0.02 0.00 5 1 -0.01 0.67 -0.02 -0.01 0.66 -0.02 0.00 0.19 -0.01 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 0.00 0.05 0.00 0.01 0.11 -0.01 0.00 0.01 0.00 8 1 0.01 0.01 0.03 0.02 0.02 0.06 0.01 0.00 0.01 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 -0.01 -0.01 -0.03 0.02 0.02 0.06 0.01 0.00 0.01 11 1 0.00 -0.05 0.00 0.01 0.11 -0.01 0.00 0.01 0.00 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 -0.01 -0.02 0.00 13 1 0.01 -0.67 0.02 -0.01 0.66 -0.02 0.00 0.19 -0.01 14 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.03 0.01 15 1 0.00 -0.11 0.00 0.00 0.11 0.00 -0.01 -0.55 0.01 16 1 -0.16 0.09 -0.04 0.16 -0.09 0.04 -0.34 0.20 -0.09 40 41 42 AG AG AU Frequencies -- 3159.0920 3243.7734 3243.8178 Red. masses -- 1.0691 1.1140 1.1140 Frc consts -- 6.2861 6.9059 6.9062 IR Inten -- 0.0000 0.0000 56.4124 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.01 0.04 -0.06 0.01 -0.04 0.06 -0.01 2 1 0.01 0.55 -0.01 0.02 0.43 -0.01 -0.02 -0.43 0.01 3 1 0.33 -0.20 0.09 -0.47 0.25 -0.13 0.47 -0.25 0.13 4 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.00 -0.19 0.01 0.00 0.08 0.00 0.00 -0.09 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 11 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 12 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 0.19 -0.01 0.00 -0.08 0.00 0.00 -0.09 0.00 14 6 0.04 0.03 0.01 -0.04 0.06 -0.01 -0.04 0.06 -0.01 15 1 -0.01 -0.55 0.01 -0.02 -0.43 0.01 -0.02 -0.43 0.01 16 1 -0.33 0.20 -0.09 0.47 -0.25 0.13 0.47 -0.25 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 111.324261359.495131380.56307 X 0.99999 -0.00049 0.00527 Y 0.00016 0.99809 0.06177 Z -0.00529 -0.06177 0.99808 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.77803 0.06371 0.06274 Rotational constants (GHZ): 16.21157 1.32751 1.30725 Zero-point vibrational energy 376613.2 (Joules/Mol) 90.01271 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.17 113.68 166.03 321.55 510.62 (Kelvin) 579.02 677.34 910.48 978.25 1159.67 1362.29 1376.12 1403.39 1406.31 1462.16 1489.97 1506.78 1520.62 1565.27 1757.18 1819.99 1901.34 1917.75 1954.94 1959.28 1999.72 2149.22 2154.59 2198.00 2216.84 2481.10 2486.17 4341.14 4355.85 4399.57 4432.36 4515.14 4516.97 4544.91 4545.22 4667.06 4667.12 Zero-point correction= 0.143444 (Hartree/Particle) Thermal correction to Energy= 0.150744 Thermal correction to Enthalpy= 0.151689 Thermal correction to Gibbs Free Energy= 0.111802 Sum of electronic and zero-point Energies= -234.416252 Sum of electronic and thermal Energies= -234.408952 Sum of electronic and thermal Enthalpies= -234.408008 Sum of electronic and thermal Free Energies= -234.447895 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.594 25.096 83.948 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.838 Vibrational 92.816 19.134 17.981 Vibration 1 0.598 1.968 4.144 Vibration 2 0.600 1.963 3.915 Vibration 3 0.608 1.937 3.176 Vibration 4 0.649 1.805 1.931 Vibration 5 0.731 1.565 1.144 Vibration 6 0.768 1.465 0.954 Vibration 7 0.828 1.315 0.735 Q Log10(Q) Ln(Q) Total Bot 0.375633D-51 -51.425236 -118.410982 Total V=0 0.358473D+15 14.554457 33.512875 Vib (Bot) 0.785432D-64 -64.104892 -147.606968 Vib (Bot) 1 0.293282D+01 0.467285 1.075963 Vib (Bot) 2 0.260681D+01 0.416110 0.958129 Vib (Bot) 3 0.177276D+01 0.248650 0.572537 Vib (Bot) 4 0.883766D+00 -0.053663 -0.123563 Vib (Bot) 5 0.518206D+00 -0.285498 -0.657383 Vib (Bot) 6 0.442094D+00 -0.354486 -0.816234 Vib (Bot) 7 0.358060D+00 -0.446045 -1.027056 Vib (V=0) 0.749551D+02 1.874801 4.316889 Vib (V=0) 1 0.347513D+01 0.540971 1.245633 Vib (V=0) 2 0.315433D+01 0.498908 1.148777 Vib (V=0) 3 0.234192D+01 0.369572 0.850972 Vib (V=0) 4 0.151540D+01 0.180528 0.415681 Vib (V=0) 5 0.122010D+01 0.086394 0.198929 Vib (V=0) 6 0.116742D+01 0.067226 0.154794 Vib (V=0) 7 0.111499D+01 0.047269 0.108841 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.163628D+06 5.213858 12.005352 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069447 0.000017417 0.000011398 2 1 -0.000012972 -0.000002095 0.000002265 3 1 -0.000020658 -0.000008311 0.000005729 4 6 -0.000135745 0.000025573 -0.000061446 5 1 0.000029756 -0.000006010 0.000019907 6 6 0.000110969 -0.000083913 0.000109419 7 1 -0.000007969 0.000024366 -0.000024547 8 1 -0.000008795 0.000005441 -0.000024229 9 6 -0.000110969 0.000083913 -0.000109419 10 1 0.000008795 -0.000005441 0.000024229 11 1 0.000007969 -0.000024366 0.000024547 12 6 0.000135745 -0.000025573 0.000061446 13 1 -0.000029756 0.000006010 -0.000019907 14 6 -0.000069447 -0.000017417 -0.000011398 15 1 0.000012972 0.000002095 -0.000002265 16 1 0.000020658 0.000008311 -0.000005729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135745 RMS 0.000051405 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. Eigenvalues --- 0.00048 0.00064 0.00121 0.00367 0.01177 Eigenvalues --- 0.01304 0.01499 0.02925 0.03050 0.03585 Eigenvalues --- 0.04772 0.05039 0.06269 0.06387 0.06901 Eigenvalues --- 0.07827 0.08484 0.09134 0.09165 0.12009 Eigenvalues --- 0.13598 0.14658 0.15807 0.17909 0.18006 Eigenvalues --- 0.21112 0.22414 0.24480 0.31149 0.43128 Eigenvalues --- 0.51045 0.57956 0.58248 0.68744 0.74373 Eigenvalues --- 0.81383 0.82301 0.83809 0.95225 0.96609 Eigenvalues --- 1.48403 1.48428 Angle between quadratic step and forces= 73.74 degrees. ClnCor: largest displacement from symmetrization is 8.45D-12 for atom 16. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 0.000001 -0.000009 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.68235 0.00007 0.00000 -0.00015 -0.00015 -5.68250 Y1 -0.42718 0.00002 0.00000 0.00003 0.00002 -0.42716 Z1 -0.25567 0.00001 0.00000 0.00005 0.00001 -0.25566 X2 -5.74691 -0.00001 0.00000 -0.00036 -0.00035 -5.74726 Y2 -2.48148 0.00000 0.00000 0.00004 0.00003 -2.48145 Z2 -0.21827 0.00000 0.00000 0.00060 0.00055 -0.21772 X3 -7.43155 -0.00002 0.00000 -0.00039 -0.00038 -7.43193 Y3 0.52857 -0.00001 0.00000 -0.00024 -0.00025 0.52832 Z3 -0.74373 0.00001 0.00000 0.00018 0.00012 -0.74362 X4 -3.56376 -0.00014 0.00000 -0.00014 -0.00014 -3.56390 Y4 0.84584 0.00003 0.00000 0.00000 -0.00001 0.84584 Z4 0.27973 -0.00006 0.00000 -0.00037 -0.00040 0.27934 X5 -3.58485 0.00003 0.00000 0.00055 0.00054 -3.58430 Y5 2.90776 -0.00001 0.00000 -0.00002 -0.00002 2.90774 Z5 0.21680 0.00002 0.00000 -0.00033 -0.00036 0.21644 X6 -1.06316 0.00011 0.00000 0.00007 0.00006 -1.06310 Y6 -0.33796 -0.00008 0.00000 -0.00027 -0.00027 -0.33823 Z6 0.95618 0.00011 0.00000 -0.00001 -0.00002 0.95616 X7 -1.26601 -0.00001 0.00000 -0.00011 -0.00011 -1.26613 Y7 -2.40126 0.00002 0.00000 -0.00019 -0.00019 -2.40145 Z7 1.06315 -0.00002 0.00000 -0.00068 -0.00070 1.06245 X8 -0.46293 -0.00001 0.00000 -0.00027 -0.00030 -0.46323 Y8 0.30238 0.00001 0.00000 -0.00029 -0.00029 0.30209 Z8 2.84115 -0.00002 0.00000 -0.00001 -0.00001 2.84114 X9 1.06316 -0.00011 0.00000 -0.00007 -0.00006 1.06310 Y9 0.33796 0.00008 0.00000 0.00027 0.00027 0.33823 Z9 -0.95618 -0.00011 0.00000 0.00001 0.00002 -0.95616 X10 0.46293 0.00001 0.00000 0.00027 0.00030 0.46323 Y10 -0.30238 -0.00001 0.00000 0.00029 0.00029 -0.30209 Z10 -2.84115 0.00002 0.00000 0.00001 0.00001 -2.84114 X11 1.26601 0.00001 0.00000 0.00011 0.00011 1.26613 Y11 2.40126 -0.00002 0.00000 0.00019 0.00019 2.40145 Z11 -1.06315 0.00002 0.00000 0.00068 0.00070 -1.06245 X12 3.56376 0.00014 0.00000 0.00014 0.00014 3.56390 Y12 -0.84584 -0.00003 0.00000 0.00000 0.00001 -0.84584 Z12 -0.27973 0.00006 0.00000 0.00037 0.00040 -0.27934 X13 3.58485 -0.00003 0.00000 -0.00055 -0.00054 3.58430 Y13 -2.90776 0.00001 0.00000 0.00002 0.00002 -2.90774 Z13 -0.21680 -0.00002 0.00000 0.00033 0.00036 -0.21644 X14 5.68235 -0.00007 0.00000 0.00015 0.00015 5.68250 Y14 0.42718 -0.00002 0.00000 -0.00003 -0.00002 0.42716 Z14 0.25567 -0.00001 0.00000 -0.00005 -0.00001 0.25566 X15 5.74691 0.00001 0.00000 0.00036 0.00035 5.74726 Y15 2.48148 0.00000 0.00000 -0.00004 -0.00003 2.48145 Z15 0.21827 0.00000 0.00000 -0.00060 -0.00055 0.21772 X16 7.43155 0.00002 0.00000 0.00039 0.00038 7.43193 Y16 -0.52857 0.00001 0.00000 0.00024 0.00025 -0.52832 Z16 0.74373 -0.00001 0.00000 -0.00018 -0.00012 0.74362 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.000695 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-9.986834D-08 Optimization completed. -- Stationary point found. 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STICK TO ONE THING UNTIL YOU GET THERE -- JOSH BILLINGS Job cpu time: 0 days 0 hours 4 minutes 36.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 06 13:48:27 2009.