Entering Link 1 = C:\G09W\l1.exe PID= 2544. 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 23-Mar-2011 ****************************************** %chk=H:\Chemistry\Year 3\Term 2\Labs\Computational\Module 3\Chair Boat TS\Boat_T S_QST2_Freq.chk ---------------------------------- # freq rhf/3-21g 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=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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; ----------------- Boat TS QST2 Freq ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.20644 1.07001 0.17827 C 0. 1.3898 -0.41376 C 1.20644 1.07001 0.17827 C 1.20644 -1.07001 0.17827 C 0. -1.3898 -0.41376 C -1.20644 -1.07001 0.17827 H -2.12381 1.27612 -0.34064 H 0. 1.56706 -1.47543 H 0. -1.56706 -1.47543 H -1.28073 -1.09593 1.24998 H -2.12381 -1.27612 -0.34064 H -1.28073 1.09593 1.24998 H 2.12381 1.27612 -0.34064 H 1.28073 1.09593 1.24998 H 1.28073 -1.09593 1.24998 H 2.12381 -1.27612 -0.34064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206437 1.070005 0.178274 2 6 0 0.000000 1.389799 -0.413757 3 6 0 1.206437 1.070005 0.178274 4 6 0 1.206437 -1.070005 0.178274 5 6 0 0.000000 -1.389799 -0.413757 6 6 0 -1.206437 -1.070005 0.178274 7 1 0 -2.123813 1.276123 -0.340640 8 1 0 0.000000 1.567062 -1.475429 9 1 0 0.000000 -1.567062 -1.475429 10 1 0 -1.280730 -1.095926 1.249984 11 1 0 -2.123813 -1.276123 -0.340640 12 1 0 -1.280730 1.095926 1.249984 13 1 0 2.123813 1.276123 -0.340640 14 1 0 1.280730 1.095926 1.249984 15 1 0 1.280730 -1.095926 1.249984 16 1 0 2.123813 -1.276123 -0.340640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381398 0.000000 3 C 2.412874 1.381398 0.000000 4 C 3.225152 2.802967 2.140010 0.000000 5 C 2.802967 2.779598 2.802967 1.381398 0.000000 6 C 2.140010 2.802967 3.225152 2.412874 1.381398 7 H 1.073934 2.128109 3.376732 4.106599 3.409262 8 H 2.106487 1.076369 2.106487 3.338315 3.141683 9 H 3.338315 3.141683 3.338315 2.106487 1.076369 10 H 2.417714 3.253787 3.467826 2.708364 2.120062 11 H 2.571997 3.409262 4.106599 3.376732 2.128109 12 H 1.074595 2.120062 2.708364 3.467826 3.253787 13 H 3.376732 2.128109 1.073934 2.571997 3.409262 14 H 2.708364 2.120062 1.074595 2.417714 3.253787 15 H 3.467826 3.253787 2.417714 1.074595 2.120062 16 H 4.106599 3.409262 2.571997 1.073934 2.128109 6 7 8 9 10 6 C 0.000000 7 H 2.571997 0.000000 8 H 3.338315 2.425484 0.000000 9 H 2.106487 3.725859 3.134124 0.000000 10 H 1.074595 2.977833 4.019907 3.047969 0.000000 11 H 1.073934 2.552246 3.725859 2.425484 1.809239 12 H 2.417714 1.809239 3.047969 4.019907 2.191852 13 H 4.106599 4.247626 2.425484 3.725859 4.443829 14 H 3.467826 3.762110 3.047969 4.019907 3.371245 15 H 2.708364 4.443829 4.019907 3.047969 2.561460 16 H 3.376732 4.955430 3.725859 2.425484 3.762110 11 12 13 14 15 11 H 0.000000 12 H 2.977833 0.000000 13 H 4.955430 3.762110 0.000000 14 H 4.443829 2.561460 1.809239 0.000000 15 H 3.762110 3.371245 2.977833 2.191852 0.000000 16 H 4.247626 4.443829 2.552246 2.977833 1.809239 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2V[SGV(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206437 1.070005 0.178274 2 6 0 0.000000 1.389799 -0.413757 3 6 0 1.206437 1.070005 0.178274 4 6 0 1.206437 -1.070005 0.178274 5 6 0 0.000000 -1.389799 -0.413757 6 6 0 -1.206437 -1.070005 0.178274 7 1 0 -2.123813 1.276123 -0.340640 8 1 0 0.000000 1.567062 -1.475429 9 1 0 0.000000 -1.567062 -1.475429 10 1 0 -1.280730 -1.095926 1.249984 11 1 0 -2.123813 -1.276123 -0.340640 12 1 0 -1.280730 1.095926 1.249984 13 1 0 2.123813 1.276123 -0.340640 14 1 0 1.280730 1.095926 1.249984 15 1 0 1.280730 -1.095926 1.249984 16 1 0 2.123813 -1.276123 -0.340640 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348911 3.7588019 2.3801728 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 15 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 22 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8302750075 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 22 15 15 22 NBsUse= 74 1.00D-06 NBFU= 22 15 15 22 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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 (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B2) (A2) The electronic state of the initial guess is 1-A1. 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=4687369. SCF Done: E(RHF) = -231.602801923 A.U. after 11 cycles Convg = 0.2250D-08 -V/T = 2.0017 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 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652396. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.24D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.65D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.47D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.91D-11 2.61D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.03D-13 3.03D-07. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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=4652588. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4. Will reuse 3 saved solutions. 15 vectors produced by pass 0 Test12= 6.52D-15 5.56D-09 XBig12= 7.60D-02 1.40D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.52D-15 5.56D-09 XBig12= 6.85D-03 3.64D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 2.28D-04 3.31D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 2.08D-06 2.84D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 2.36D-08 2.82D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 2.62D-10 2.36D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 2.08D-12 2.68D-07. 7 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 2.48D-14 2.31D-08. Inverted reduced A of dimension 112 with in-core refinement. Isotropic polarizability for W= 0.000000 62.78 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 (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (A1) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (B2) (A2) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.16957 -11.16901 -11.16867 -11.16839 -11.15177 Alpha occ. eigenvalues -- -11.15087 -1.09239 -1.03911 -0.94466 -0.87852 Alpha occ. eigenvalues -- -0.77576 -0.72496 -0.66477 -0.62743 -0.61197 Alpha occ. eigenvalues -- -0.56337 -0.54072 -0.52283 -0.50450 -0.48520 Alpha occ. eigenvalues -- -0.47654 -0.31346 -0.29216 Alpha virt. eigenvalues -- 0.14566 0.17064 0.26435 0.28733 0.30569 Alpha virt. eigenvalues -- 0.31834 0.34068 0.35695 0.37639 0.38683 Alpha virt. eigenvalues -- 0.38920 0.42532 0.43027 0.48108 0.53550 Alpha virt. eigenvalues -- 0.59317 0.63310 0.84113 0.87184 0.96817 Alpha virt. eigenvalues -- 0.96899 0.98626 1.00496 1.01008 1.07042 Alpha virt. eigenvalues -- 1.08308 1.09473 1.12971 1.16183 1.18651 Alpha virt. eigenvalues -- 1.25692 1.25776 1.31746 1.32578 1.32646 Alpha virt. eigenvalues -- 1.36827 1.37284 1.37376 1.40827 1.41326 Alpha virt. eigenvalues -- 1.43834 1.46687 1.47375 1.61216 1.78618 Alpha virt. eigenvalues -- 1.84900 1.86653 1.97399 2.11061 2.63500 Alpha virt. eigenvalues -- 2.69584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342198 0.439140 -0.105744 -0.020016 -0.032985 0.081153 2 C 0.439140 5.282138 0.439140 -0.032985 -0.086012 -0.032985 3 C -0.105744 0.439140 5.342198 0.081153 -0.032985 -0.020016 4 C -0.020016 -0.032985 0.081153 5.342198 0.439140 -0.105744 5 C -0.032985 -0.086012 -0.032985 0.439140 5.282138 0.439140 6 C 0.081153 -0.032985 -0.020016 -0.105744 0.439140 5.342198 7 H 0.392479 -0.044244 0.003245 0.000121 0.000417 -0.009499 8 H -0.043488 0.407749 -0.043488 0.000474 -0.000293 0.000474 9 H 0.000474 -0.000293 0.000474 -0.043488 0.407749 -0.043488 10 H -0.016297 -0.000074 0.000333 0.000914 -0.054353 0.395188 11 H -0.009499 0.000417 0.000121 0.003245 -0.044244 0.392479 12 H 0.395188 -0.054353 0.000914 0.000333 -0.000074 -0.016297 13 H 0.003245 -0.044244 0.392479 -0.009499 0.000417 0.000121 14 H 0.000914 -0.054353 0.395188 -0.016297 -0.000074 0.000333 15 H 0.000333 -0.000074 -0.016297 0.395188 -0.054353 0.000914 16 H 0.000121 0.000417 -0.009499 0.392479 -0.044244 0.003245 7 8 9 10 11 12 1 C 0.392479 -0.043488 0.000474 -0.016297 -0.009499 0.395188 2 C -0.044244 0.407749 -0.000293 -0.000074 0.000417 -0.054353 3 C 0.003245 -0.043488 0.000474 0.000333 0.000121 0.000914 4 C 0.000121 0.000474 -0.043488 0.000914 0.003245 0.000333 5 C 0.000417 -0.000293 0.407749 -0.054353 -0.044244 -0.000074 6 C -0.009499 0.000474 -0.043488 0.395188 0.392479 -0.016297 7 H 0.468243 -0.002368 -0.000007 0.000226 -0.000080 -0.023431 8 H -0.002368 0.469816 0.000041 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000041 0.469816 0.002375 -0.002368 -0.000006 10 H 0.000226 -0.000006 0.002375 0.477502 -0.023431 -0.001579 11 H -0.000080 -0.000007 -0.002368 -0.023431 0.468243 0.000226 12 H -0.023431 0.002375 -0.000006 -0.001579 0.000226 0.477502 13 H -0.000059 -0.002368 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002375 -0.000006 -0.000070 -0.000004 0.001749 15 H -0.000004 -0.000006 0.002375 0.001749 -0.000029 -0.000070 16 H -0.000001 -0.000007 -0.002368 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003245 0.000914 0.000333 0.000121 2 C -0.044244 -0.054353 -0.000074 0.000417 3 C 0.392479 0.395188 -0.016297 -0.009499 4 C -0.009499 -0.016297 0.395188 0.392479 5 C 0.000417 -0.000074 -0.054353 -0.044244 6 C 0.000121 0.000333 0.000914 0.003245 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002368 0.002375 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002375 -0.002368 10 H -0.000004 -0.000070 0.001749 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001749 -0.000070 -0.000004 13 H 0.468243 -0.023431 0.000226 -0.000080 14 H -0.023431 0.477502 -0.001579 0.000226 15 H 0.000226 -0.001579 0.477502 -0.023431 16 H -0.000080 0.000226 -0.023431 0.468243 Mulliken atomic charges: 1 1 C -0.427217 2 C -0.219386 3 C -0.427217 4 C -0.427217 5 C -0.219386 6 C -0.427217 7 H 0.214992 8 H 0.208726 9 H 0.208726 10 H 0.217556 11 H 0.214992 12 H 0.217556 13 H 0.214992 14 H 0.217556 15 H 0.217556 16 H 0.214992 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005330 2 C -0.010660 3 C 0.005330 4 C 0.005330 5 C -0.010660 6 C 0.005330 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064401 2 C -0.168922 3 C 0.064401 4 C 0.064401 5 C -0.168922 6 C 0.064401 7 H 0.004991 8 H 0.022835 9 H 0.022835 10 H 0.003651 11 H 0.004991 12 H 0.003651 13 H 0.004991 14 H 0.003651 15 H 0.003651 16 H 0.004991 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073043 2 C -0.146086 3 C 0.073043 4 C 0.073043 5 C -0.146086 6 C 0.073043 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 587.7957 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1573 Tot= 0.1573 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7162 YY= -44.8274 ZZ= -36.1437 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1796 YY= -5.9316 ZZ= 2.7520 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4145 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4358 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2532 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7841 YYYY= -435.1963 ZZZZ= -89.1496 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4840 XXZZ= -68.2352 YYZZ= -76.0059 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288302750075D+02 E-N=-9.960050684221D+02 KE= 2.312121434343D+02 Symmetry A1 KE= 7.439021022042D+01 Symmetry A2 KE= 3.974650396138D+01 Symmetry B1 KE= 4.104557918409D+01 Symmetry B2 KE= 7.602985006845D+01 Exact polarizability: 74.234 0.000 63.749 0.000 0.000 50.349 Approx polarizability: 74.160 0.000 59.561 0.000 0.000 47.611 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 --- -839.4164 -3.9043 -0.0020 -0.0001 0.0003 10.0180 Low frequencies --- 10.8264 155.9993 382.1728 ****** 1 imaginary frequencies (negative Signs) ****** 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 B1 A2 A1 Frequencies -- -839.4164 155.9993 382.1728 Red. masses -- 8.4736 2.2272 5.3998 Frc consts -- 3.5178 0.0319 0.4647 IR Inten -- 1.6094 0.0000 0.0611 Raman Activ -- 26.9834 0.1948 42.1531 Depolar (P) -- 0.7500 0.7500 0.1867 Depolar (U) -- 0.8571 0.8571 0.3147 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.40 -0.03 0.04 -0.01 0.16 -0.01 0.29 0.00 2 6 -0.12 0.00 0.00 -0.04 0.00 0.00 0.00 0.19 0.00 3 6 0.06 -0.40 0.03 0.04 0.01 -0.16 0.01 0.29 0.00 4 6 0.06 0.40 0.03 -0.04 0.01 0.16 0.01 -0.29 0.00 5 6 -0.12 0.00 0.00 0.04 0.00 0.00 0.00 -0.19 0.00 6 6 0.06 -0.40 -0.03 -0.04 -0.01 -0.16 -0.01 -0.29 0.00 7 1 -0.01 0.02 -0.03 -0.04 0.05 0.33 -0.02 0.28 0.01 8 1 -0.05 0.00 0.00 -0.19 0.00 0.00 0.00 0.36 0.03 9 1 -0.05 0.00 0.00 0.19 0.00 0.00 0.00 -0.36 0.03 10 1 0.06 0.27 -0.03 -0.22 -0.12 -0.17 0.00 -0.08 0.00 11 1 -0.01 -0.02 -0.03 0.04 0.05 -0.33 -0.02 -0.28 0.01 12 1 0.06 -0.27 -0.03 0.22 -0.12 0.17 0.00 0.08 0.00 13 1 -0.01 -0.02 0.03 -0.04 -0.05 -0.33 0.02 0.28 0.01 14 1 0.06 0.27 0.03 0.22 0.12 -0.17 0.00 0.08 0.00 15 1 0.06 -0.27 0.03 -0.22 0.12 0.17 0.00 -0.08 0.00 16 1 -0.01 0.02 0.03 0.04 -0.05 0.33 0.02 -0.28 0.01 4 5 6 A2 B2 A1 Frequencies -- 395.2025 441.9341 459.4894 Red. masses -- 4.5463 2.1425 2.1565 Frc consts -- 0.4184 0.2465 0.2683 IR Inten -- 0.0000 12.1834 0.0035 Raman Activ -- 21.0848 18.1819 1.8229 Depolar (P) -- 0.7500 0.7500 0.1172 Depolar (U) -- 0.8571 0.8571 0.2097 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.21 -0.04 0.00 -0.08 -0.09 -0.05 -0.07 -0.05 2 6 0.14 0.00 0.00 0.00 0.15 0.01 0.00 0.14 0.12 3 6 0.16 0.21 0.04 0.00 -0.08 -0.09 0.05 -0.07 -0.05 4 6 -0.16 0.21 -0.04 0.00 -0.08 0.09 0.05 0.07 -0.05 5 6 -0.14 0.00 0.00 0.00 0.15 -0.01 0.00 -0.14 0.12 6 6 -0.16 -0.21 0.04 0.00 -0.08 0.09 -0.05 0.07 -0.05 7 1 0.16 -0.23 -0.04 0.00 -0.04 -0.09 0.02 0.03 -0.13 8 1 0.17 0.00 0.00 0.00 0.54 0.07 0.00 0.47 0.17 9 1 -0.17 0.00 0.00 0.00 0.54 -0.07 0.00 -0.47 0.17 10 1 -0.17 -0.22 0.04 0.06 -0.24 0.09 -0.20 0.18 -0.06 11 1 -0.16 -0.23 0.04 0.00 -0.04 0.09 0.02 -0.03 -0.13 12 1 0.17 -0.22 -0.04 -0.06 -0.24 -0.09 -0.20 -0.18 -0.06 13 1 0.16 0.23 0.04 0.00 -0.04 -0.09 -0.02 0.03 -0.13 14 1 0.17 0.22 0.04 0.06 -0.24 -0.09 0.20 -0.18 -0.06 15 1 -0.17 0.22 -0.04 -0.06 -0.24 0.09 0.20 0.18 -0.06 16 1 -0.16 0.23 -0.04 0.00 -0.04 0.09 -0.02 -0.03 -0.13 7 8 9 B2 A1 A1 Frequencies -- 460.4727 494.6878 858.9658 Red. masses -- 1.7198 1.8161 1.4352 Frc consts -- 0.2149 0.2618 0.6239 IR Inten -- 2.7929 0.0406 0.1257 Raman Activ -- 0.6282 8.1618 5.1338 Depolar (P) -- 0.7500 0.1998 0.7300 Depolar (U) -- 0.8571 0.3331 0.8439 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 -0.03 0.09 -0.05 0.02 0.03 0.00 0.01 2 6 0.00 -0.03 0.12 0.00 0.10 -0.08 0.00 0.13 0.00 3 6 0.09 0.01 -0.03 -0.09 -0.05 0.02 -0.03 0.00 0.01 4 6 -0.09 0.01 0.03 -0.09 0.05 0.02 -0.03 0.00 0.01 5 6 0.00 -0.03 -0.12 0.00 -0.10 -0.08 0.00 -0.13 0.00 6 6 0.09 0.01 0.03 0.09 0.05 0.02 0.03 0.00 0.01 7 1 0.04 -0.03 -0.28 -0.03 0.01 0.25 0.03 -0.38 -0.13 8 1 0.00 -0.13 0.10 0.00 0.31 -0.04 0.00 -0.23 -0.07 9 1 0.00 -0.13 -0.10 0.00 -0.31 -0.04 0.00 0.23 -0.07 10 1 0.36 0.09 0.05 0.32 0.12 0.04 -0.08 -0.21 0.00 11 1 -0.04 -0.03 0.28 -0.03 -0.01 0.25 0.03 0.38 -0.13 12 1 -0.36 0.09 -0.05 0.32 -0.12 0.04 -0.08 0.21 0.00 13 1 -0.04 -0.03 -0.28 0.03 0.01 0.25 -0.03 -0.38 -0.13 14 1 0.36 0.09 -0.05 -0.32 -0.12 0.04 0.08 0.21 0.00 15 1 -0.36 0.09 0.05 -0.32 0.12 0.04 0.08 -0.21 0.00 16 1 0.04 -0.03 0.28 0.03 -0.01 0.25 -0.03 0.38 -0.13 10 11 12 B1 B2 B1 Frequencies -- 866.1277 872.2629 886.7277 Red. masses -- 1.2584 1.4568 1.0895 Frc consts -- 0.5562 0.6530 0.5047 IR Inten -- 16.4852 71.9542 6.7760 Raman Activ -- 1.1852 6.2552 0.5770 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.03 0.03 -0.03 0.02 0.02 0.01 0.04 2 6 -0.07 0.00 0.00 0.00 0.13 0.00 -0.01 0.00 0.00 3 6 0.03 0.04 0.03 -0.03 -0.03 0.02 0.02 -0.01 -0.04 4 6 0.03 -0.04 0.03 0.03 -0.03 -0.02 0.02 0.01 -0.04 5 6 -0.07 0.00 0.00 0.00 0.13 0.00 -0.01 0.00 0.00 6 6 0.03 0.04 -0.03 -0.03 -0.03 -0.02 0.02 -0.01 0.04 7 1 -0.06 -0.30 0.04 -0.01 -0.38 -0.04 0.07 -0.36 -0.20 8 1 -0.06 0.00 0.00 0.00 -0.39 -0.09 -0.09 0.00 0.00 9 1 -0.06 0.00 0.00 0.00 -0.39 0.09 -0.09 0.00 0.00 10 1 0.11 0.36 -0.03 0.02 0.12 -0.02 -0.18 -0.19 0.02 11 1 -0.06 0.30 0.04 0.01 -0.38 0.04 0.07 0.36 -0.20 12 1 0.11 -0.36 -0.03 -0.02 0.12 0.02 -0.18 0.19 0.02 13 1 -0.06 0.30 -0.04 0.01 -0.38 -0.04 0.07 0.36 0.20 14 1 0.11 0.36 0.03 0.02 0.12 0.02 -0.18 -0.19 -0.02 15 1 0.11 -0.36 0.03 -0.02 0.12 -0.02 -0.18 0.19 -0.02 16 1 -0.06 -0.30 -0.04 -0.01 -0.38 0.04 0.07 -0.36 0.20 13 14 15 A2 A2 A1 Frequencies -- 981.9790 1085.9867 1106.0362 Red. masses -- 1.2289 1.0425 1.8254 Frc consts -- 0.6982 0.7244 1.3156 IR Inten -- 0.0000 0.0000 2.6482 Raman Activ -- 0.7879 3.8628 7.1166 Depolar (P) -- 0.7500 0.7500 0.0484 Depolar (U) -- 0.8571 0.8571 0.0924 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.07 -0.01 0.01 -0.02 -0.11 -0.04 -0.01 2 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.11 -0.02 3 6 0.03 0.00 -0.07 -0.01 -0.01 0.02 0.11 -0.04 -0.01 4 6 -0.03 0.00 0.07 0.01 -0.01 -0.02 0.11 0.04 -0.01 5 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.11 -0.02 6 6 -0.03 0.00 -0.07 0.01 0.01 0.02 -0.11 0.04 -0.01 7 1 0.11 -0.27 -0.19 -0.16 -0.25 0.14 -0.20 0.18 0.23 8 1 -0.14 0.00 0.00 0.19 0.00 0.00 0.00 -0.41 -0.11 9 1 0.14 0.00 0.00 -0.19 0.00 0.00 0.00 0.41 -0.11 10 1 0.20 0.27 -0.04 -0.26 0.24 0.01 0.07 -0.09 0.01 11 1 -0.11 -0.27 0.19 0.16 -0.25 -0.14 -0.20 -0.18 0.23 12 1 -0.20 0.27 0.04 0.26 0.24 -0.01 0.07 0.09 0.01 13 1 0.11 0.27 0.19 -0.16 0.25 -0.14 0.20 0.18 0.23 14 1 -0.20 -0.27 -0.04 0.26 -0.24 0.01 -0.07 0.09 0.01 15 1 0.20 -0.27 0.04 -0.26 -0.24 -0.01 -0.07 -0.09 0.01 16 1 -0.11 0.27 -0.19 0.16 0.25 0.14 0.20 -0.18 0.23 16 17 18 B1 B2 A1 Frequencies -- 1120.1190 1131.4438 1160.9704 Red. masses -- 1.0766 1.9145 1.2644 Frc consts -- 0.7958 1.4440 1.0041 IR Inten -- 0.2042 26.2340 0.1529 Raman Activ -- 0.0001 0.1113 19.5427 Depolar (P) -- 0.7500 0.7500 0.3180 Depolar (U) -- 0.8571 0.8571 0.4825 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.03 0.14 -0.01 0.01 0.06 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 -0.03 0.03 0.00 0.03 0.02 3 6 0.02 0.01 -0.03 -0.14 -0.01 0.01 -0.06 -0.03 0.00 4 6 0.02 -0.01 -0.03 0.14 -0.01 -0.01 -0.06 0.03 0.00 5 6 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 -0.03 0.02 6 6 0.02 0.01 0.03 -0.14 -0.01 -0.01 0.06 0.03 0.00 7 1 0.17 0.19 -0.15 0.32 0.05 -0.27 0.20 0.36 -0.10 8 1 -0.26 0.00 0.00 0.00 0.18 0.07 0.00 -0.13 0.00 9 1 -0.26 0.00 0.00 0.00 0.18 -0.07 0.00 0.13 0.00 10 1 -0.25 0.25 0.01 0.08 0.17 0.01 -0.03 -0.24 -0.01 11 1 0.17 -0.19 -0.15 -0.32 0.05 0.27 0.20 -0.36 -0.10 12 1 -0.25 -0.25 0.01 -0.08 0.17 -0.01 -0.03 0.24 -0.01 13 1 0.17 -0.19 0.15 -0.32 0.05 -0.27 -0.20 0.36 -0.10 14 1 -0.25 0.25 -0.01 0.08 0.17 -0.01 0.03 0.24 -0.01 15 1 -0.25 -0.25 -0.01 -0.08 0.17 0.01 0.03 -0.24 -0.01 16 1 0.17 0.19 0.15 0.32 0.05 0.27 -0.20 -0.36 -0.10 19 20 21 B2 A1 A2 Frequencies -- 1162.6088 1188.9064 1198.6789 Red. masses -- 1.2215 1.2155 1.2360 Frc consts -- 0.9728 1.0123 1.0463 IR Inten -- 31.3955 0.0001 0.0000 Raman Activ -- 2.9655 5.2603 6.8804 Depolar (P) -- 0.7500 0.1500 0.7500 Depolar (U) -- 0.8571 0.2609 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.03 -0.04 -0.02 0.02 -0.01 -0.07 0.00 2 6 0.00 -0.06 -0.04 0.00 -0.03 -0.05 -0.01 0.00 0.00 3 6 0.02 0.03 0.03 0.04 -0.02 0.02 -0.01 0.07 0.00 4 6 -0.02 0.03 -0.03 0.04 0.02 0.02 0.01 0.07 0.00 5 6 0.00 -0.06 0.04 0.00 0.03 -0.05 0.01 0.00 0.00 6 6 0.02 0.03 -0.03 -0.04 0.02 0.02 0.01 -0.07 0.00 7 1 -0.07 -0.35 -0.02 -0.05 -0.03 0.02 0.05 0.33 0.04 8 1 0.00 0.46 0.05 0.00 0.44 0.02 -0.02 0.00 0.00 9 1 0.00 0.46 -0.05 0.00 -0.44 0.02 0.02 0.00 0.00 10 1 0.02 0.09 -0.03 -0.02 -0.38 0.03 -0.02 0.36 0.00 11 1 0.07 -0.35 0.02 -0.05 0.03 0.02 -0.05 0.33 -0.04 12 1 -0.02 0.09 0.03 -0.02 0.38 0.03 0.02 0.36 0.00 13 1 0.07 -0.35 -0.02 0.05 -0.03 0.02 0.05 -0.33 -0.04 14 1 0.02 0.09 0.03 0.02 0.38 0.03 0.02 -0.36 0.00 15 1 -0.02 0.09 -0.03 0.02 -0.38 0.03 -0.02 -0.36 0.00 16 1 -0.07 -0.35 0.02 0.05 0.03 0.02 -0.05 -0.33 0.04 22 23 24 B2 B1 B2 Frequencies -- 1219.3126 1396.9123 1403.4188 Red. masses -- 1.2691 1.4483 2.0919 Frc consts -- 1.1117 1.6651 2.4276 IR Inten -- 20.5972 3.5431 2.1092 Raman Activ -- 3.2877 7.0462 2.6177 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.00 -0.05 0.02 0.05 -0.02 -0.03 0.09 2 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 0.04 -0.17 3 6 -0.03 0.07 0.00 -0.05 -0.02 -0.05 0.02 -0.03 0.09 4 6 0.03 0.07 0.00 -0.05 0.02 -0.05 -0.02 -0.03 -0.09 5 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.00 0.04 0.17 6 6 -0.03 0.07 0.00 -0.05 -0.02 0.05 0.02 -0.03 -0.09 7 1 0.05 -0.13 -0.09 -0.08 -0.11 0.06 0.07 0.15 -0.04 8 1 0.00 -0.15 -0.02 0.50 0.00 0.00 0.00 0.04 -0.18 9 1 0.00 -0.15 0.02 0.50 0.00 0.00 0.00 0.04 0.18 10 1 0.06 -0.45 0.01 -0.20 0.23 0.05 0.41 -0.06 -0.07 11 1 -0.05 -0.13 0.09 -0.08 0.11 0.06 -0.07 0.15 0.04 12 1 -0.06 -0.45 -0.01 -0.20 -0.23 0.05 -0.41 -0.06 0.07 13 1 -0.05 -0.13 -0.09 -0.08 0.11 -0.06 -0.07 0.15 -0.04 14 1 0.06 -0.45 -0.01 -0.20 0.23 -0.05 0.41 -0.06 0.07 15 1 -0.06 -0.45 0.01 -0.20 -0.23 -0.05 -0.41 -0.06 -0.07 16 1 0.05 -0.13 0.09 -0.08 -0.11 -0.06 0.07 0.15 0.04 25 26 27 A1 A2 B1 Frequencies -- 1418.0799 1423.8265 1583.0389 Red. masses -- 1.8739 1.3467 1.3345 Frc consts -- 2.2203 1.6086 1.9703 IR Inten -- 0.1075 0.0000 10.4225 Raman Activ -- 9.8965 8.8693 0.0191 Depolar (P) -- 0.0501 0.7500 0.7500 Depolar (U) -- 0.0953 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.08 -0.04 -0.02 0.06 -0.01 0.02 -0.03 2 6 0.00 -0.03 0.15 0.07 0.00 0.00 0.11 0.00 0.00 3 6 -0.01 0.01 -0.08 -0.04 0.02 -0.06 -0.01 -0.02 0.03 4 6 -0.01 -0.01 -0.08 0.04 0.02 0.06 -0.01 0.02 0.03 5 6 0.00 0.03 0.15 -0.07 0.00 0.00 0.11 0.00 0.00 6 6 0.01 -0.01 -0.08 0.04 -0.02 -0.06 -0.01 -0.02 -0.03 7 1 -0.08 -0.10 0.06 -0.05 0.01 0.06 -0.19 -0.08 0.24 8 1 0.00 -0.02 0.17 0.62 0.00 0.00 -0.49 0.00 0.00 9 1 0.00 0.02 0.17 -0.62 0.00 0.00 -0.49 0.00 0.00 10 1 0.39 -0.20 -0.06 0.19 -0.02 -0.05 -0.15 -0.01 -0.03 11 1 -0.08 0.10 0.06 0.05 0.01 -0.06 -0.19 0.08 0.24 12 1 0.39 0.20 -0.06 -0.19 -0.02 0.05 -0.15 0.01 -0.03 13 1 0.08 -0.10 0.06 -0.05 -0.01 -0.06 -0.19 0.08 -0.24 14 1 -0.39 0.20 -0.06 -0.19 0.02 -0.05 -0.15 -0.01 0.03 15 1 -0.39 -0.20 -0.06 0.19 0.02 0.05 -0.15 0.01 0.03 16 1 0.08 0.10 0.06 0.05 -0.01 0.06 -0.19 -0.08 -0.24 28 29 30 A2 B2 A1 Frequencies -- 1599.7202 1671.4552 1687.1743 Red. masses -- 1.1981 1.2691 1.2401 Frc consts -- 1.8065 2.0890 2.0798 IR Inten -- 0.0000 0.5763 8.4483 Raman Activ -- 9.3241 3.5366 10.5092 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.06 0.01 -0.04 -0.06 -0.01 0.04 2 6 0.08 0.00 0.00 0.00 -0.02 0.03 0.00 0.02 -0.03 3 6 0.01 0.00 0.03 -0.06 0.01 -0.04 0.06 -0.01 0.04 4 6 -0.01 0.00 -0.03 0.06 0.01 0.04 0.06 0.01 0.04 5 6 -0.08 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.02 -0.03 6 6 -0.01 0.00 0.03 -0.06 0.01 0.04 -0.06 0.01 0.04 7 1 -0.19 -0.03 0.30 -0.16 -0.03 0.33 0.16 0.01 -0.33 8 1 -0.29 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 9 1 0.29 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.04 10 1 0.26 0.05 0.04 0.32 0.04 0.06 0.32 0.07 0.06 11 1 0.19 -0.03 -0.30 0.16 -0.03 -0.33 0.16 -0.01 -0.33 12 1 -0.26 0.05 -0.04 -0.32 0.04 -0.06 0.32 -0.07 0.06 13 1 -0.19 0.03 -0.30 0.16 -0.03 0.33 -0.16 0.01 -0.33 14 1 -0.26 -0.05 0.04 0.32 0.04 -0.06 -0.32 -0.07 0.06 15 1 0.26 -0.05 -0.04 -0.32 0.04 0.06 -0.32 0.07 0.06 16 1 0.19 0.03 0.30 -0.16 -0.03 -0.33 -0.16 -0.01 -0.33 31 32 33 B1 A2 A2 Frequencies -- 1687.2588 1747.8444 3300.5895 Red. masses -- 1.5079 2.8561 1.0592 Frc consts -- 2.5292 5.1408 6.7987 IR Inten -- 0.0570 0.0000 0.0000 Raman Activ -- 23.4545 22.2891 25.8373 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 -0.02 0.12 0.02 -0.03 -0.03 0.00 0.02 2 6 -0.10 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 0.00 3 6 0.07 0.02 0.02 0.12 -0.02 0.03 -0.03 0.00 -0.02 4 6 0.07 -0.02 0.02 -0.12 -0.02 -0.03 0.03 0.00 0.02 5 6 -0.10 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 6 6 0.07 0.02 -0.02 -0.12 0.02 0.03 0.03 0.00 -0.02 7 1 -0.08 0.06 0.27 0.00 0.01 0.20 0.25 -0.05 0.15 8 1 0.24 0.00 0.00 0.38 0.00 0.00 0.00 0.00 0.00 9 1 0.24 0.00 0.00 -0.38 0.00 0.00 0.00 0.00 0.00 10 1 -0.34 -0.09 -0.05 0.30 0.01 0.08 -0.02 0.00 0.40 11 1 -0.08 -0.06 0.27 0.00 0.01 -0.20 -0.25 -0.05 -0.15 12 1 -0.34 0.09 -0.05 -0.30 0.01 -0.08 0.02 0.00 -0.40 13 1 -0.08 -0.06 -0.27 0.00 -0.01 -0.20 0.25 0.05 -0.15 14 1 -0.34 -0.09 0.05 -0.30 -0.01 0.08 0.02 0.00 0.40 15 1 -0.34 0.09 0.05 0.30 -0.01 -0.08 -0.02 0.00 -0.40 16 1 -0.08 0.06 -0.27 0.00 -0.01 0.20 -0.25 0.05 0.15 34 35 36 B2 A1 B2 Frequencies -- 3301.3488 3307.2421 3307.3129 Red. masses -- 1.0662 1.0810 1.0805 Frc consts -- 6.8462 6.9664 6.9631 IR Inten -- 0.0667 27.9396 31.1943 Raman Activ -- 18.6773 75.3104 4.3148 Depolar (P) -- 0.7500 0.7161 0.7500 Depolar (U) -- 0.8571 0.8346 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 0.02 2 6 0.00 -0.01 0.04 0.00 0.01 -0.05 0.00 0.01 -0.04 3 6 0.02 0.00 0.01 -0.01 0.00 0.00 0.02 0.00 0.02 4 6 -0.02 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 -0.02 5 6 0.00 -0.01 -0.04 0.00 -0.01 -0.05 0.00 0.01 0.04 6 6 0.02 0.00 -0.01 0.01 0.00 0.00 0.02 0.00 -0.02 7 1 0.24 -0.05 0.14 -0.15 0.03 -0.09 0.13 -0.02 0.08 8 1 0.00 0.08 -0.46 0.00 -0.11 0.64 0.00 -0.08 0.49 9 1 0.00 0.08 0.46 0.00 0.11 0.64 0.00 -0.08 -0.49 10 1 -0.01 0.00 0.24 0.00 0.00 0.07 -0.02 0.00 0.32 11 1 -0.24 -0.05 -0.14 -0.15 -0.03 -0.09 -0.13 -0.02 -0.08 12 1 0.01 0.00 -0.24 0.00 0.00 0.07 0.02 0.00 -0.32 13 1 -0.24 -0.05 0.14 0.15 0.03 -0.09 -0.13 -0.02 0.08 14 1 -0.01 0.00 -0.24 0.00 0.00 0.07 -0.02 0.00 -0.32 15 1 0.01 0.00 0.24 0.00 0.00 0.07 0.02 0.00 0.32 16 1 0.24 -0.05 -0.14 0.15 -0.03 -0.09 0.13 -0.02 -0.08 37 38 39 B1 A1 A2 Frequencies -- 3315.5560 3322.7623 3378.5659 Red. masses -- 1.0558 1.0649 1.1147 Frc consts -- 6.8380 6.9273 7.4970 IR Inten -- 30.0429 1.2022 0.0000 Raman Activ -- 0.0985 361.7796 24.5804 Depolar (P) -- 0.7500 0.0807 0.7500 Depolar (U) -- 0.8571 0.1493 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.02 -0.03 0.00 0.02 -0.03 0.01 -0.04 2 6 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 3 6 0.03 0.01 0.02 0.03 0.00 0.02 -0.03 -0.01 0.04 4 6 0.03 -0.01 0.02 0.03 0.00 0.02 0.03 -0.01 -0.04 5 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 6 6 0.03 0.01 -0.02 -0.03 0.00 0.02 0.03 0.01 0.04 7 1 -0.28 0.06 -0.17 0.25 -0.05 0.15 0.34 -0.07 0.19 8 1 0.00 0.00 0.00 0.00 -0.04 0.23 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.04 0.23 0.00 0.00 0.00 10 1 -0.02 0.00 0.37 0.02 0.00 -0.36 0.02 0.00 -0.29 11 1 -0.28 -0.06 -0.17 0.25 0.05 0.15 -0.34 -0.07 -0.19 12 1 -0.02 0.00 0.37 0.02 0.00 -0.36 -0.02 0.00 0.29 13 1 -0.28 -0.06 0.17 -0.25 -0.05 0.15 0.34 0.07 -0.19 14 1 -0.02 0.00 -0.37 -0.02 0.00 -0.36 -0.02 0.00 -0.29 15 1 -0.02 0.00 -0.37 -0.02 0.00 -0.36 0.02 0.00 0.29 16 1 -0.28 0.06 0.17 -0.25 0.05 0.15 -0.34 0.07 0.19 40 41 42 B2 B1 A1 Frequencies -- 3382.7021 3395.3261 3402.1399 Red. masses -- 1.1146 1.1139 1.1139 Frc consts -- 7.5144 7.5658 7.5964 IR Inten -- 1.8374 13.3344 39.6516 Raman Activ -- 35.8739 92.2540 100.2040 Depolar (P) -- 0.7500 0.7500 0.5781 Depolar (U) -- 0.8571 0.8571 0.7326 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.04 -0.02 0.01 -0.04 0.02 0.00 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.03 -0.01 0.04 -0.02 -0.01 0.04 -0.02 0.00 0.04 4 6 0.03 -0.01 -0.04 -0.02 0.01 0.04 -0.02 0.00 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.03 -0.01 -0.04 -0.02 -0.01 -0.04 0.02 0.00 0.04 7 1 -0.33 0.07 -0.19 0.32 -0.07 0.18 -0.31 0.07 -0.17 8 1 0.00 0.03 -0.15 0.00 0.00 0.00 0.00 0.02 -0.13 9 1 0.00 0.03 0.15 0.00 0.00 0.00 0.00 -0.02 -0.13 10 1 -0.03 0.00 0.29 -0.03 0.00 0.33 0.03 0.00 -0.33 11 1 0.33 0.07 0.19 0.32 0.07 0.18 -0.31 -0.07 -0.17 12 1 0.03 0.00 -0.29 -0.03 0.00 0.33 0.03 0.00 -0.33 13 1 0.33 0.07 -0.19 0.32 0.07 -0.18 0.31 0.07 -0.17 14 1 -0.03 0.00 -0.29 -0.03 0.00 -0.33 -0.03 0.00 -0.33 15 1 0.03 0.00 0.29 -0.03 0.00 -0.33 -0.03 0.00 -0.33 16 1 -0.33 0.07 0.19 0.32 -0.07 -0.18 0.31 -0.07 -0.17 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 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 -- 397.96793 480.13736 758.23956 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21764 0.18039 0.11423 Rotational constants (GHZ): 4.53489 3.75880 2.38017 1 imaginary frequencies ignored. Zero-point vibrational energy 398729.5 (Joules/Mol) 95.29863 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 224.45 549.86 568.61 635.84 661.10 (Kelvin) 662.52 711.74 1235.86 1246.16 1254.99 1275.80 1412.85 1562.49 1591.34 1611.60 1627.89 1670.38 1672.73 1710.57 1724.63 1754.32 2009.84 2019.20 2040.30 2048.57 2277.64 2301.64 2404.85 2427.46 2427.59 2514.76 4748.81 4749.90 4758.38 4758.48 4770.34 4780.71 4861.00 4866.95 4885.11 4894.91 Zero-point correction= 0.151868 (Hartree/Particle) Thermal correction to Energy= 0.157493 Thermal correction to Enthalpy= 0.158438 Thermal correction to Gibbs Free Energy= 0.123681 Sum of electronic and zero-point Energies= -231.450934 Sum of electronic and thermal Energies= -231.445308 Sum of electronic and thermal Enthalpies= -231.444364 Sum of electronic and thermal Free Energies= -231.479121 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.829 21.548 73.151 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.097 Vibrational 97.051 15.587 8.925 Vibration 1 0.620 1.896 2.598 Vibration 2 0.752 1.508 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.338 0.765 Vibration 7 0.850 1.262 0.672 Q Log10(Q) Ln(Q) Total Bot 0.129036D-56 -56.889289 -130.992429 Total V=0 0.922584D+13 12.965006 29.853029 Vib (Bot) 0.648018D-69 -69.188413 -159.312208 Vib (Bot) 1 0.129751D+01 0.113112 0.260450 Vib (Bot) 2 0.472379D+00 -0.325709 -0.749973 Vib (Bot) 3 0.452578D+00 -0.344306 -0.792795 Vib (Bot) 4 0.390567D+00 -0.408305 -0.940156 Vib (Bot) 5 0.370324D+00 -0.431418 -0.993377 Vib (Bot) 6 0.369233D+00 -0.432700 -0.996328 Vib (Bot) 7 0.333799D+00 -0.476515 -1.097216 Vib (V=0) 0.463321D+01 0.665882 1.533250 Vib (V=0) 1 0.189052D+01 0.276581 0.636851 Vib (V=0) 2 0.118785D+01 0.074763 0.172148 Vib (V=0) 3 0.117441D+01 0.069819 0.160765 Vib (V=0) 4 0.113446D+01 0.054790 0.126159 Vib (V=0) 5 0.112221D+01 0.050072 0.115296 Vib (V=0) 6 0.112156D+01 0.049821 0.114718 Vib (V=0) 7 0.110118D+01 0.041860 0.096386 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.681281D+05 4.833326 11.129145 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042424 -0.000026602 0.000286977 2 6 0.000000000 0.000012654 -0.000126014 3 6 -0.000042424 -0.000026602 0.000286977 4 6 -0.000042424 0.000026602 0.000286977 5 6 0.000000000 -0.000012654 -0.000126014 6 6 0.000042424 0.000026602 0.000286977 7 1 -0.000007135 0.000014285 0.000051062 8 1 0.000000000 0.000009312 -0.000012385 9 1 0.000000000 -0.000009312 -0.000012385 10 1 -0.000053888 -0.000017320 -0.000268839 11 1 -0.000007135 -0.000014285 0.000051062 12 1 -0.000053888 0.000017320 -0.000268839 13 1 0.000007135 0.000014285 0.000051062 14 1 0.000053888 0.000017320 -0.000268839 15 1 0.000053888 -0.000017320 -0.000268839 16 1 0.000007135 -0.000014285 0.000051062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286977 RMS 0.000119493 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 --- -0.29472 0.00202 0.01296 0.01330 0.01575 Eigenvalues --- 0.01644 0.02293 0.02722 0.03240 0.03735 Eigenvalues --- 0.04346 0.04497 0.04589 0.05872 0.06306 Eigenvalues --- 0.08691 0.08960 0.09426 0.10108 0.10709 Eigenvalues --- 0.12085 0.17012 0.17224 0.18880 0.19091 Eigenvalues --- 0.19181 0.25771 0.26392 0.32078 0.34749 Eigenvalues --- 0.46075 0.54422 0.68589 0.70848 0.88125 Eigenvalues --- 1.02243 1.02759 1.04585 1.12936 1.25008 Eigenvalues --- 1.25986 1.39775 Eigenvalue 1 is -2.95D-01 should be greater than 0.000000 Eigenvector: Y6 Y3 Y1 Y4 X5 1 -0.48031 -0.48031 0.48031 0.48031 -0.13594 X2 X4 X1 X6 X3 1 -0.13594 0.06800 0.06800 0.06800 0.06800 Angle between quadratic step and forces= 51.93 degrees. ClnCor: largest displacement from symmetrization is 1.27D-10 for atom 11. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.86D-32 for atom 9. TrRot= 0.000000 0.000000 0.000013 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.27984 0.00004 0.00000 0.00009 0.00009 -2.27974 Y1 2.02202 -0.00003 0.00000 -0.00003 -0.00003 2.02199 Z1 0.33689 0.00029 0.00000 0.00015 0.00016 0.33705 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.62634 0.00001 0.00000 0.00000 0.00000 2.62634 Z2 -0.78189 -0.00013 0.00000 -0.00023 -0.00022 -0.78211 X3 2.27984 -0.00004 0.00000 -0.00009 -0.00009 2.27974 Y3 2.02202 -0.00003 0.00000 -0.00003 -0.00003 2.02199 Z3 0.33689 0.00029 0.00000 0.00015 0.00016 0.33705 X4 2.27984 -0.00004 0.00000 -0.00009 -0.00009 2.27974 Y4 -2.02202 0.00003 0.00000 0.00003 0.00003 -2.02199 Z4 0.33689 0.00029 0.00000 0.00015 0.00016 0.33705 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.62634 -0.00001 0.00000 0.00000 0.00000 -2.62634 Z5 -0.78189 -0.00013 0.00000 -0.00023 -0.00022 -0.78211 X6 -2.27984 0.00004 0.00000 0.00009 0.00009 -2.27974 Y6 -2.02202 0.00003 0.00000 0.00003 0.00003 -2.02199 Z6 0.33689 0.00029 0.00000 0.00015 0.00016 0.33705 X7 -4.01342 -0.00001 0.00000 -0.00010 -0.00010 -4.01352 Y7 2.41152 0.00001 0.00000 0.00025 0.00025 2.41177 Z7 -0.64372 0.00005 0.00000 0.00059 0.00060 -0.64311 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 2.96132 0.00001 0.00000 0.00002 0.00002 2.96134 Z8 -2.78816 -0.00001 0.00000 -0.00023 -0.00022 -2.78837 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 -2.96132 -0.00001 0.00000 -0.00002 -0.00002 -2.96134 Z9 -2.78816 -0.00001 0.00000 -0.00023 -0.00022 -2.78837 X10 -2.42023 -0.00005 0.00000 -0.00053 -0.00053 -2.42076 Y10 -2.07100 -0.00002 0.00000 -0.00037 -0.00037 -2.07137 Z10 2.36213 -0.00027 0.00000 -0.00056 -0.00055 2.36158 X11 -4.01342 -0.00001 0.00000 -0.00010 -0.00010 -4.01352 Y11 -2.41152 -0.00001 0.00000 -0.00025 -0.00025 -2.41177 Z11 -0.64372 0.00005 0.00000 0.00059 0.00060 -0.64311 X12 -2.42023 -0.00005 0.00000 -0.00053 -0.00053 -2.42076 Y12 2.07100 0.00002 0.00000 0.00037 0.00037 2.07137 Z12 2.36213 -0.00027 0.00000 -0.00056 -0.00055 2.36158 X13 4.01342 0.00001 0.00000 0.00010 0.00010 4.01352 Y13 2.41152 0.00001 0.00000 0.00025 0.00025 2.41177 Z13 -0.64372 0.00005 0.00000 0.00059 0.00060 -0.64311 X14 2.42023 0.00005 0.00000 0.00053 0.00053 2.42076 Y14 2.07100 0.00002 0.00000 0.00037 0.00037 2.07137 Z14 2.36213 -0.00027 0.00000 -0.00056 -0.00055 2.36158 X15 2.42023 0.00005 0.00000 0.00053 0.00053 2.42076 Y15 -2.07100 -0.00002 0.00000 -0.00037 -0.00037 -2.07137 Z15 2.36213 -0.00027 0.00000 -0.00056 -0.00055 2.36158 X16 4.01342 0.00001 0.00000 0.00010 0.00010 4.01352 Y16 -2.41152 -0.00001 0.00000 -0.00025 -0.00025 -2.41177 Z16 -0.64372 0.00005 0.00000 0.00059 0.00060 -0.64311 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.000603 0.001800 YES RMS Displacement 0.000321 0.001200 YES Predicted change in Energy=-5.673826D-07 Optimization completed. -- Stationary point found. 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0.00012601,0.00004242,0.00002660,-0.00028698,0.00004242,-0.00002660,-0 .00028698,0.,0.00001265,0.00012601,-0.00004242,-0.00002660,-0.00028698 ,0.00000714,-0.00001429,-0.00005106,0.,-0.00000931,0.00001239,0.,0.000 00931,0.00001239,0.00005389,0.00001732,0.00026884,0.00000714,0.0000142 9,-0.00005106,0.00005389,-0.00001732,0.00026884,-0.00000714,-0.0000142 9,-0.00005106,-0.00005389,-0.00001732,0.00026884,-0.00005389,0.0000173 2,0.00026884,-0.00000714,0.00001429,-0.00005106|||@ THOSE WHO TRY TO PASS CHEMISTRY OFF AS A NEW SCIENCE SHOW HOW LITTLE KNOWLEDGE THEY HAVE OF THE CHARACTER AND LITERATURE OF THE ANCIENTS. -- NICOLAS LEFEVRE "COURS DE CHYMIE" J.-N.LELOUP, PARIS, 1751 Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 23 12:45:06 2011.