Entering Link 1 = C:\G09W\l1.exe PID= 2756. 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 22-Mar-2011 ****************************************** %chk=F:\Computational Lab\3rdyearlab\Mod3\boatfreqhf.chk -------------------------------------------- # freq hf/3-21g scrf=check geom=connectivity -------------------------------------------- 1/10=4,30=1,38=1,40=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,70=2,71=2/1,2,3; 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.22009 1.10316 0.1772 C 0. 1.42806 -0.41193 C -1.22009 1.10316 0.1772 C -1.22009 -1.10316 0.1772 C 0. -1.42806 -0.41193 C 1.22009 -1.10316 0.1772 H 2.14677 1.32788 -0.34466 H 0. 1.61489 -1.48696 H 0. -1.61489 -1.48696 H 1.30104 -1.11396 1.26071 H 2.14677 -1.32788 -0.34466 H 1.30104 1.11396 1.26071 H -2.14677 1.32788 -0.34466 H -1.30104 1.11396 1.26071 H -1.30104 -1.11396 1.26071 H -2.14677 -1.32788 -0.34466 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 1.220089 1.103160 0.177204 2 6 0 0.000000 1.428062 -0.411930 3 6 0 -1.220089 1.103160 0.177204 4 6 0 -1.220089 -1.103160 0.177204 5 6 0 0.000000 -1.428062 -0.411930 6 6 0 1.220089 -1.103160 0.177204 7 1 0 2.146772 1.327880 -0.344662 8 1 0 0.000000 1.614891 -1.486963 9 1 0 0.000000 -1.614891 -1.486963 10 1 0 1.301038 -1.113962 1.260706 11 1 0 2.146772 -1.327880 -0.344662 12 1 0 1.301038 1.113962 1.260706 13 1 0 -2.146772 1.327880 -0.344662 14 1 0 -1.301038 1.113962 1.260706 15 1 0 -1.301038 -1.113962 1.260706 16 1 0 -2.146772 -1.327880 -0.344662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393290 0.000000 3 C 2.440178 1.393290 0.000000 4 C 3.289729 2.871024 2.206320 0.000000 5 C 2.871024 2.856124 2.871024 1.393290 0.000000 6 C 2.206320 2.871024 3.289729 2.440178 1.393290 7 H 1.087007 2.150161 3.414469 4.185457 3.494048 8 H 2.126014 1.091147 2.126014 3.412605 3.227268 9 H 3.412605 3.227268 3.412605 2.126014 1.091147 10 H 2.469040 3.309425 3.527845 2.744116 2.142211 11 H 2.653496 3.494048 4.185457 3.414469 2.150161 12 H 1.086575 2.142211 2.744116 3.527845 3.309425 13 H 3.414469 2.150161 1.087007 2.653496 3.494048 14 H 2.744116 2.142211 1.086575 2.469040 3.309425 15 H 3.527845 3.309425 2.469040 1.086575 2.142211 16 H 4.185457 3.494048 2.653496 1.087007 2.150161 6 7 8 9 10 6 C 0.000000 7 H 2.653496 0.000000 8 H 3.412605 2.448644 0.000000 9 H 2.126014 3.817510 3.229782 0.000000 10 H 1.086575 3.042214 4.085220 3.081122 0.000000 11 H 1.087007 2.655760 3.817510 2.448644 1.827083 12 H 2.469040 1.827083 3.081122 4.085220 2.227924 13 H 4.185457 4.293544 2.448644 3.817510 4.519645 14 H 3.527845 3.809247 3.081122 4.085220 3.425558 15 H 2.744116 4.519645 4.085220 3.081122 2.602076 16 H 3.414469 5.048523 3.817510 2.448644 3.809247 11 12 13 14 15 11 H 0.000000 12 H 3.042214 0.000000 13 H 5.048523 3.809247 0.000000 14 H 4.519645 2.602076 1.827083 0.000000 15 H 3.809247 3.425558 3.042214 2.227924 0.000000 16 H 4.293544 4.519645 2.655760 3.042214 1.827083 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 1.220089 1.103160 0.177204 2 6 0 0.000000 1.428062 -0.411930 3 6 0 -1.220089 1.103160 0.177204 4 6 0 -1.220089 -1.103160 0.177204 5 6 0 0.000000 -1.428062 -0.411930 6 6 0 1.220089 -1.103160 0.177204 7 1 0 2.146772 1.327880 -0.344662 8 1 0 0.000000 1.614891 -1.486963 9 1 0 0.000000 -1.614891 -1.486963 10 1 0 1.301038 -1.113962 1.260706 11 1 0 2.146772 -1.327880 -0.344662 12 1 0 1.301038 1.113962 1.260706 13 1 0 -2.146772 1.327880 -0.344662 14 1 0 -1.301038 1.113962 1.260706 15 1 0 -1.301038 -1.113962 1.260706 16 1 0 -2.146772 -1.327880 -0.344662 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4419916 3.5679765 2.2807732 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 225.1539666274 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) (A2) (A1) (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) (A1) (B2) (B1) (A2) (B2) (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) = -231.599811366 A.U. after 11 cycles Convg = 0.2307D-08 -V/T = 2.0034 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= 3.15D+01 4.35D+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= 3.53D+00 6.09D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 2.48D-01 2.06D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 1.20D-02 7.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.56D-04 3.01D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 5.85D-06 5.90D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.41D-07 1.54D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 6.27D-09 2.56D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.42D-11 2.71D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.69D-13 3.33D-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= 7.65D-02 1.42D-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= 7.02D-03 3.72D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 2.28D-04 3.22D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 2.14D-06 2.78D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 2.41D-08 2.83D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 2.75D-10 2.52D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 2.14D-12 2.97D-07. 7 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 2.60D-14 2.12D-08. Inverted reduced A of dimension 112 with in-core refinement. Isotropic polarizability for W= 0.000000 65.61 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) (B2) (B1) (A2) (A1) (B1) (B2) (B1) (B2) (A2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.17572 -11.17519 -11.17477 -11.17450 -11.15892 Alpha occ. eigenvalues -- -11.15810 -1.08138 -1.03530 -0.93554 -0.87748 Alpha occ. eigenvalues -- -0.76857 -0.72321 -0.65583 -0.62369 -0.60590 Alpha occ. eigenvalues -- -0.56194 -0.53595 -0.51472 -0.50454 -0.47862 Alpha occ. eigenvalues -- -0.47477 -0.30420 -0.29783 Alpha virt. eigenvalues -- 0.14701 0.15439 0.26364 0.28520 0.30260 Alpha virt. eigenvalues -- 0.31099 0.33114 0.35580 0.37435 0.37724 Alpha virt. eigenvalues -- 0.38088 0.41749 0.42281 0.48063 0.53372 Alpha virt. eigenvalues -- 0.58470 0.62595 0.83911 0.87942 0.95818 Alpha virt. eigenvalues -- 0.97036 0.99281 1.00629 1.02080 1.06531 Alpha virt. eigenvalues -- 1.06869 1.08793 1.12622 1.15215 1.18030 Alpha virt. eigenvalues -- 1.24766 1.25358 1.30169 1.31208 1.31824 Alpha virt. eigenvalues -- 1.35944 1.36099 1.36390 1.39128 1.39687 Alpha virt. eigenvalues -- 1.42331 1.45616 1.46061 1.59854 1.76985 Alpha virt. eigenvalues -- 1.82608 1.82853 1.95826 2.06184 2.59166 Alpha virt. eigenvalues -- 2.62677 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.310082 0.437213 -0.098284 -0.017551 -0.026513 0.088026 2 C 0.437213 5.261034 0.437213 -0.026513 -0.068544 -0.026513 3 C -0.098284 0.437213 5.310082 0.088026 -0.026513 -0.017551 4 C -0.017551 -0.026513 0.088026 5.310082 0.437213 -0.098284 5 C -0.026513 -0.068544 -0.026513 0.437213 5.261034 0.437213 6 C 0.088026 -0.026513 -0.017551 -0.098284 0.437213 5.310082 7 H 0.389797 -0.043390 0.002903 0.000096 0.000295 -0.007388 8 H -0.042612 0.404031 -0.042612 0.000352 -0.000219 0.000352 9 H 0.000352 -0.000219 0.000352 -0.042612 0.404031 -0.042612 10 H -0.013920 -0.000071 0.000270 0.000791 -0.052894 0.392117 11 H -0.007388 0.000295 0.000096 0.002903 -0.043390 0.389797 12 H 0.392117 -0.052894 0.000791 0.000270 -0.000071 -0.013920 13 H 0.002903 -0.043390 0.389797 -0.007388 0.000295 0.000096 14 H 0.000791 -0.052894 0.392117 -0.013920 -0.000071 0.000270 15 H 0.000270 -0.000071 -0.013920 0.392117 -0.052894 0.000791 16 H 0.000096 0.000295 -0.007388 0.389797 -0.043390 0.002903 7 8 9 10 11 12 1 C 0.389797 -0.042612 0.000352 -0.013920 -0.007388 0.392117 2 C -0.043390 0.404031 -0.000219 -0.000071 0.000295 -0.052894 3 C 0.002903 -0.042612 0.000352 0.000270 0.000096 0.000791 4 C 0.000096 0.000352 -0.042612 0.000791 0.002903 0.000270 5 C 0.000295 -0.000219 0.404031 -0.052894 -0.043390 -0.000071 6 C -0.007388 0.000352 -0.042612 0.392117 0.389797 -0.013920 7 H 0.472645 -0.002248 -0.000005 0.000164 0.000056 -0.024011 8 H -0.002248 0.472943 0.000037 -0.000004 -0.000005 0.002249 9 H -0.000005 0.000037 0.472943 0.002249 -0.002248 -0.000004 10 H 0.000164 -0.000004 0.002249 0.481728 -0.024011 -0.001119 11 H 0.000056 -0.000005 -0.002248 -0.024011 0.472645 0.000164 12 H -0.024011 0.002249 -0.000004 -0.001119 0.000164 0.481728 13 H -0.000051 -0.002248 -0.000005 -0.000003 -0.000001 -0.000025 14 H -0.000025 0.002249 -0.000004 -0.000048 -0.000003 0.001645 15 H -0.000003 -0.000004 0.002249 0.001645 -0.000025 -0.000048 16 H -0.000001 -0.000005 -0.002248 -0.000025 -0.000051 -0.000003 13 14 15 16 1 C 0.002903 0.000791 0.000270 0.000096 2 C -0.043390 -0.052894 -0.000071 0.000295 3 C 0.389797 0.392117 -0.013920 -0.007388 4 C -0.007388 -0.013920 0.392117 0.389797 5 C 0.000295 -0.000071 -0.052894 -0.043390 6 C 0.000096 0.000270 0.000791 0.002903 7 H -0.000051 -0.000025 -0.000003 -0.000001 8 H -0.002248 0.002249 -0.000004 -0.000005 9 H -0.000005 -0.000004 0.002249 -0.002248 10 H -0.000003 -0.000048 0.001645 -0.000025 11 H -0.000001 -0.000003 -0.000025 -0.000051 12 H -0.000025 0.001645 -0.000048 -0.000003 13 H 0.472645 -0.024011 0.000164 0.000056 14 H -0.024011 0.481728 -0.001119 0.000164 15 H 0.000164 -0.001119 0.481728 -0.024011 16 H 0.000056 0.000164 -0.024011 0.472645 Mulliken atomic charges: 1 1 C -0.415379 2 C -0.225583 3 C -0.415379 4 C -0.415379 5 C -0.225583 6 C -0.415379 7 H 0.211166 8 H 0.207746 9 H 0.207746 10 H 0.213131 11 H 0.211166 12 H 0.213131 13 H 0.211166 14 H 0.213131 15 H 0.213131 16 H 0.211166 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008918 2 C -0.017837 3 C 0.008918 4 C 0.008918 5 C -0.017837 6 C 0.008918 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.072553 2 C -0.157682 3 C 0.072553 4 C 0.072553 5 C -0.157682 6 C 0.072553 7 H -0.001267 8 H 0.019678 9 H 0.019678 10 H -0.002284 11 H -0.001267 12 H -0.002284 13 H -0.001267 14 H -0.002284 15 H -0.002284 16 H -0.001267 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.069002 2 C -0.138004 3 C 0.069002 4 C 0.069002 5 C -0.138004 6 C 0.069002 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): = 607.6876 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1718 Tot= 0.1718 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7285 YY= -44.6221 ZZ= -36.2769 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1473 YY= -5.7462 ZZ= 2.5990 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4803 XYY= 0.0000 XXY= 0.0000 XXZ= -1.3399 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.6553 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -314.9062 YYYY= -459.1590 ZZZZ= -90.0889 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -119.9589 XXZZ= -69.7510 YYZZ= -79.4721 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251539666274D+02 E-N=-9.883264333761D+02 KE= 2.308122553854D+02 Symmetry A1 KE= 7.433534235996D+01 Symmetry A2 KE= 3.963877024380D+01 Symmetry B1 KE= 4.096855278754D+01 Symmetry B2 KE= 7.586958999411D+01 Exact polarizability: 77.174 0.000 68.011 0.000 0.000 51.649 Approx polarizability: 77.297 0.000 62.522 0.000 0.000 48.590 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 --- -809.6561 0.0005 0.0007 0.0008 91.1990 103.8400 Low frequencies --- 141.5185 229.2786 334.1175 ****** 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 -- -809.6559 229.2717 334.1175 Red. masses -- 8.9610 2.3713 5.6874 Frc consts -- 3.4610 0.0734 0.3741 IR Inten -- 1.2293 0.0000 0.0219 Raman Activ -- 26.2036 0.3380 61.5336 Depolar (P) -- 0.7500 0.7500 0.1999 Depolar (U) -- 0.8571 0.8571 0.3332 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.41 -0.03 -0.04 -0.01 0.17 0.01 0.30 0.00 2 6 0.13 0.00 0.00 0.04 0.00 0.00 0.00 0.19 0.00 3 6 -0.06 -0.41 0.03 -0.04 0.01 -0.17 -0.01 0.30 0.00 4 6 -0.06 0.41 0.03 0.04 0.01 0.17 -0.01 -0.30 0.00 5 6 0.13 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19 0.00 6 6 -0.06 -0.41 -0.03 0.04 -0.01 -0.17 0.01 -0.30 0.00 7 1 0.01 0.06 -0.04 0.03 0.04 0.33 0.01 0.29 0.01 8 1 0.06 0.00 0.00 0.19 0.00 0.00 0.00 0.30 0.02 9 1 0.06 0.00 0.00 -0.19 0.00 0.00 0.00 -0.30 0.02 10 1 -0.06 0.24 -0.04 0.21 -0.11 -0.18 0.00 -0.12 0.00 11 1 0.01 -0.06 -0.04 -0.03 0.04 -0.33 0.01 -0.29 0.01 12 1 -0.06 -0.24 -0.04 -0.21 -0.11 0.18 0.00 0.12 0.00 13 1 0.01 -0.06 0.04 0.03 -0.04 -0.33 -0.01 0.29 0.01 14 1 -0.06 0.24 0.04 -0.21 0.11 -0.18 0.00 0.12 0.00 15 1 -0.06 -0.24 0.04 0.21 0.11 0.18 0.00 -0.12 0.00 16 1 0.01 0.06 0.04 -0.03 -0.04 0.33 -0.01 -0.29 0.01 4 5 6 A2 B2 A1 Frequencies -- 382.5662 468.9374 483.3127 Red. masses -- 4.5355 2.3211 2.3262 Frc consts -- 0.3911 0.3007 0.3201 IR Inten -- 0.0000 13.7089 0.0391 Raman Activ -- 23.2130 19.9463 2.8151 Depolar (P) -- 0.7500 0.7500 0.0332 Depolar (U) -- 0.8571 0.8571 0.0643 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.21 0.05 0.01 -0.08 -0.09 0.04 -0.07 -0.05 2 6 0.14 0.00 0.00 0.00 0.17 0.02 0.00 0.17 0.11 3 6 0.16 -0.21 -0.05 -0.01 -0.08 -0.09 -0.04 -0.07 -0.05 4 6 -0.16 -0.21 0.05 0.01 -0.08 0.09 -0.04 0.07 -0.05 5 6 -0.14 0.00 0.00 0.00 0.17 -0.02 0.00 -0.17 0.11 6 6 -0.16 0.21 -0.05 -0.01 -0.08 0.09 0.04 0.07 -0.05 7 1 0.15 0.24 0.04 0.00 -0.05 -0.10 -0.01 0.02 -0.10 8 1 0.16 0.00 0.00 0.00 0.51 0.07 0.00 0.50 0.17 9 1 -0.16 0.00 0.00 0.00 0.51 -0.07 0.00 -0.50 0.17 10 1 -0.16 0.22 -0.04 -0.07 -0.24 0.10 0.16 0.20 -0.06 11 1 -0.15 0.24 -0.04 0.00 -0.05 0.10 -0.01 -0.02 -0.10 12 1 0.16 0.22 0.04 0.07 -0.24 -0.10 0.16 -0.20 -0.06 13 1 0.15 -0.24 -0.04 0.00 -0.05 -0.10 0.01 0.02 -0.10 14 1 0.16 -0.22 -0.04 -0.07 -0.24 -0.10 -0.16 -0.20 -0.06 15 1 -0.16 -0.22 0.04 0.07 -0.24 0.10 -0.16 0.20 -0.06 16 1 -0.15 -0.24 0.04 0.00 -0.05 0.10 0.01 -0.02 -0.10 7 8 9 B2 A1 B1 Frequencies -- 505.4249 526.3647 862.4100 Red. masses -- 1.8448 1.9676 1.3012 Frc consts -- 0.2777 0.3212 0.5702 IR Inten -- 3.0232 0.0403 17.3036 Raman Activ -- 0.5283 8.7880 1.3560 Depolar (P) -- 0.7500 0.1834 0.7500 Depolar (U) -- 0.8571 0.3099 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.02 -0.03 0.10 0.04 -0.03 -0.04 -0.04 -0.03 2 6 0.00 -0.04 0.13 0.00 -0.10 0.10 0.08 0.00 0.00 3 6 -0.10 0.02 -0.03 -0.10 0.04 -0.03 -0.04 0.04 0.03 4 6 0.10 0.02 0.03 -0.10 -0.04 -0.03 -0.04 -0.04 0.03 5 6 0.00 -0.04 -0.13 0.00 0.10 0.10 0.08 0.00 0.00 6 6 -0.10 0.02 0.03 0.10 -0.04 -0.03 -0.04 0.04 -0.03 7 1 -0.03 -0.01 -0.27 -0.02 0.02 -0.26 0.05 -0.30 0.02 8 1 0.00 -0.13 0.10 0.00 -0.25 0.07 0.09 0.00 0.00 9 1 0.00 -0.13 -0.10 0.00 0.25 0.07 0.09 0.00 0.00 10 1 -0.36 0.09 0.05 0.34 -0.10 -0.05 -0.10 0.36 -0.03 11 1 0.03 -0.01 0.27 -0.02 -0.02 -0.26 0.05 0.30 0.02 12 1 0.36 0.09 -0.05 0.34 0.10 -0.05 -0.10 -0.36 -0.03 13 1 0.03 -0.01 -0.27 0.02 0.02 -0.26 0.05 0.30 -0.02 14 1 -0.36 0.09 -0.05 -0.34 0.10 -0.05 -0.10 0.36 0.03 15 1 0.36 0.09 0.05 -0.34 -0.10 -0.05 -0.10 -0.36 0.03 16 1 -0.03 -0.01 0.27 0.02 -0.02 -0.26 0.05 -0.30 -0.02 10 11 12 A1 B2 B1 Frequencies -- 882.5671 901.6129 919.9638 Red. masses -- 1.3186 1.3706 1.0874 Frc consts -- 0.6052 0.6565 0.5422 IR Inten -- 0.3382 47.6094 7.4953 Raman Activ -- 5.2218 9.1594 0.5198 Depolar (P) -- 0.7473 0.7500 0.7500 Depolar (U) -- 0.8554 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 -0.02 -0.02 0.03 -0.02 0.01 0.03 2 6 0.00 -0.11 0.00 0.00 0.11 0.01 0.01 0.00 0.00 3 6 -0.03 0.00 -0.01 0.02 -0.02 0.03 -0.02 -0.01 -0.03 4 6 -0.03 0.00 -0.01 -0.02 -0.02 -0.03 -0.02 0.01 -0.03 5 6 0.00 0.11 0.00 0.00 0.11 -0.01 0.01 0.00 0.00 6 6 0.03 0.00 -0.01 0.02 -0.02 -0.03 -0.02 -0.01 0.03 7 1 0.03 0.37 0.13 0.01 -0.38 -0.06 -0.06 -0.35 -0.20 8 1 0.00 0.24 0.07 0.00 -0.37 -0.08 0.08 0.00 0.00 9 1 0.00 -0.24 0.07 0.00 -0.37 0.08 0.08 0.00 0.00 10 1 -0.08 0.22 -0.01 -0.03 0.15 -0.02 0.17 -0.22 0.02 11 1 0.03 -0.37 0.13 -0.01 -0.38 0.06 -0.06 0.35 -0.20 12 1 -0.08 -0.22 -0.01 0.03 0.15 0.02 0.17 0.22 0.02 13 1 -0.03 0.37 0.13 -0.01 -0.38 -0.06 -0.06 0.35 0.20 14 1 0.08 -0.22 -0.01 -0.03 0.15 0.02 0.17 -0.22 -0.02 15 1 0.08 0.22 -0.01 0.03 0.15 -0.02 0.17 0.22 -0.02 16 1 -0.03 -0.37 0.13 0.01 -0.38 0.06 -0.06 -0.35 0.20 13 14 15 A2 A1 A2 Frequencies -- 1004.1608 1102.1031 1113.3071 Red. masses -- 1.1783 2.2122 1.0585 Frc consts -- 0.7000 1.5831 0.7730 IR Inten -- 0.0000 1.8577 0.0000 Raman Activ -- 1.0215 15.5891 4.1524 Depolar (P) -- 0.7500 0.1677 0.7500 Depolar (U) -- 0.8571 0.2872 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.06 -0.14 0.03 -0.01 -0.01 -0.01 0.03 2 6 -0.01 0.00 0.00 0.00 -0.09 0.06 -0.01 0.00 0.00 3 6 -0.02 0.00 -0.06 0.14 0.03 -0.01 -0.01 0.01 -0.03 4 6 0.02 0.00 0.06 0.14 -0.03 -0.01 0.01 0.01 0.03 5 6 0.01 0.00 0.00 0.00 0.09 0.06 0.01 0.00 0.00 6 6 0.02 0.00 -0.06 -0.14 -0.03 -0.01 0.01 -0.01 -0.03 7 1 -0.09 -0.29 -0.18 -0.28 -0.07 -0.28 -0.17 0.22 -0.16 8 1 0.11 0.00 0.00 0.00 0.27 0.13 0.20 0.00 0.00 9 1 -0.11 0.00 0.00 0.00 -0.27 0.13 -0.20 0.00 0.00 10 1 -0.18 0.29 -0.04 0.07 0.10 -0.04 -0.28 -0.22 -0.01 11 1 0.09 -0.29 0.18 -0.28 0.07 -0.28 0.17 0.22 0.16 12 1 0.18 0.29 0.04 0.07 -0.10 -0.04 0.28 -0.22 0.01 13 1 -0.09 0.29 0.18 0.28 -0.07 -0.28 -0.17 -0.22 0.16 14 1 0.18 -0.29 -0.04 -0.07 -0.10 -0.04 0.28 0.22 -0.01 15 1 -0.18 -0.29 0.04 -0.07 0.10 -0.04 -0.28 0.22 0.01 16 1 0.09 0.29 -0.18 0.28 0.07 -0.28 0.17 -0.22 -0.16 16 17 18 B2 B1 A1 Frequencies -- 1121.4485 1141.4535 1176.9183 Red. masses -- 2.1140 1.0850 1.2324 Frc consts -- 1.5664 0.8329 1.0058 IR Inten -- 15.0613 0.0493 0.8884 Raman Activ -- 0.0109 0.0012 21.9064 Depolar (P) -- 0.7500 0.7500 0.2950 Depolar (U) -- 0.8571 0.8571 0.4556 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 0.00 -0.02 -0.01 0.03 -0.04 -0.04 -0.01 2 6 0.00 0.04 -0.06 0.00 0.00 0.00 0.00 0.05 0.03 3 6 -0.15 0.00 0.00 -0.02 0.01 -0.03 0.04 -0.04 -0.01 4 6 0.15 0.00 0.00 -0.02 -0.01 -0.03 0.04 0.04 -0.01 5 6 0.00 0.04 0.06 0.00 0.00 0.00 0.00 -0.05 0.03 6 6 -0.15 0.00 0.00 -0.02 0.01 0.03 -0.04 0.04 -0.01 7 1 0.34 -0.08 0.28 -0.17 0.18 -0.16 -0.15 0.37 -0.04 8 1 0.00 -0.10 -0.09 0.26 0.00 0.00 0.00 -0.27 -0.03 9 1 0.00 -0.10 0.09 0.26 0.00 0.00 0.00 0.27 -0.03 10 1 0.08 -0.10 -0.03 0.27 0.23 0.01 0.01 -0.21 -0.01 11 1 -0.34 -0.08 -0.28 -0.17 -0.18 -0.16 -0.15 -0.37 -0.04 12 1 -0.08 -0.10 0.03 0.27 -0.23 0.01 0.01 0.21 -0.01 13 1 -0.34 -0.08 0.28 -0.17 -0.18 0.16 0.15 0.37 -0.04 14 1 0.08 -0.10 0.03 0.27 0.23 -0.01 -0.01 0.21 -0.01 15 1 -0.08 -0.10 -0.03 0.27 -0.23 -0.01 -0.01 -0.21 -0.01 16 1 0.34 -0.08 -0.28 -0.17 0.18 0.16 0.15 -0.37 -0.04 19 20 21 B2 A1 A2 Frequencies -- 1187.3288 1206.8780 1213.1952 Red. masses -- 1.2281 1.1442 1.2400 Frc consts -- 1.0201 0.9819 1.0753 IR Inten -- 41.9475 0.0349 0.0000 Raman Activ -- 1.9537 2.7122 9.9882 Depolar (P) -- 0.7500 0.5400 0.7500 Depolar (U) -- 0.8571 0.7013 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.03 0.02 -0.02 0.02 0.01 -0.07 0.00 2 6 0.00 -0.07 -0.04 0.00 -0.04 -0.05 0.01 0.00 0.00 3 6 -0.01 0.04 0.03 -0.02 -0.02 0.02 0.01 0.07 0.00 4 6 0.01 0.04 -0.03 -0.02 0.02 0.02 -0.01 0.07 0.00 5 6 0.00 -0.07 0.04 0.00 0.04 -0.05 -0.01 0.00 0.00 6 6 -0.01 0.04 -0.03 0.02 0.02 0.02 -0.01 -0.07 0.00 7 1 0.04 -0.33 -0.05 -0.01 0.01 -0.02 -0.05 0.33 0.04 8 1 0.00 0.49 0.07 0.00 0.46 0.04 0.01 0.00 0.00 9 1 0.00 0.49 -0.07 0.00 -0.46 0.04 -0.01 0.00 0.00 10 1 -0.03 0.06 -0.03 0.04 -0.37 0.03 0.01 0.36 -0.01 11 1 -0.04 -0.33 0.05 -0.01 -0.01 -0.02 0.05 0.33 -0.04 12 1 0.03 0.06 0.03 0.04 0.37 0.03 -0.01 0.36 0.01 13 1 -0.04 -0.33 -0.05 0.01 0.01 -0.02 -0.05 -0.33 -0.04 14 1 -0.03 0.06 0.03 -0.04 0.37 0.03 -0.01 -0.36 -0.01 15 1 0.03 0.06 -0.03 -0.04 -0.37 0.03 0.01 -0.36 0.01 16 1 0.04 -0.33 0.05 0.01 -0.01 -0.02 0.05 -0.33 0.04 22 23 24 B2 B1 B2 Frequencies -- 1225.7828 1378.2382 1393.8289 Red. masses -- 1.2206 1.5567 1.9766 Frc consts -- 1.0806 1.7422 2.2625 IR Inten -- 21.4133 7.4923 3.1699 Raman Activ -- 3.1868 5.8777 2.9968 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 -0.02 0.06 -0.01 -0.05 -0.03 -0.05 0.01 -0.03 0.09 2 6 0.00 -0.02 0.00 0.11 0.00 0.00 0.00 0.04 -0.16 3 6 0.02 0.06 -0.01 -0.05 0.03 0.05 -0.01 -0.03 0.09 4 6 -0.02 0.06 0.01 -0.05 -0.03 0.05 0.01 -0.03 -0.09 5 6 0.00 -0.02 0.00 0.11 0.00 0.00 0.00 0.04 0.16 6 6 0.02 0.06 0.01 -0.05 0.03 -0.05 -0.01 -0.03 -0.09 7 1 -0.02 -0.13 -0.06 -0.10 0.15 -0.06 -0.11 0.16 -0.08 8 1 0.00 -0.19 -0.03 0.45 0.00 0.00 0.00 0.04 -0.17 9 1 0.00 -0.19 0.03 0.45 0.00 0.00 0.00 0.04 0.17 10 1 -0.04 -0.45 0.02 -0.18 -0.26 -0.05 -0.40 -0.07 -0.06 11 1 0.02 -0.13 0.06 -0.10 -0.15 -0.06 0.11 0.16 0.08 12 1 0.04 -0.45 -0.02 -0.18 0.26 -0.05 0.40 -0.07 0.06 13 1 0.02 -0.13 -0.06 -0.10 -0.15 0.06 0.11 0.16 -0.08 14 1 -0.04 -0.45 -0.02 -0.18 -0.26 0.05 -0.40 -0.07 0.06 15 1 0.04 -0.45 0.02 -0.18 0.26 0.05 0.40 -0.07 -0.06 16 1 -0.02 -0.13 0.06 -0.10 0.15 0.06 -0.11 0.16 0.08 25 26 27 A1 A2 B1 Frequencies -- 1409.3751 1409.6929 1588.3321 Red. masses -- 1.7876 1.5095 1.3358 Frc consts -- 2.0920 1.7674 1.9855 IR Inten -- 0.0402 0.0000 10.3434 Raman Activ -- 7.9422 20.5916 0.3794 Depolar (P) -- 0.0431 0.7500 0.7500 Depolar (U) -- 0.0827 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.08 -0.05 0.02 -0.06 -0.01 -0.02 0.03 2 6 0.00 -0.03 0.14 0.10 0.00 0.00 0.11 0.00 0.00 3 6 0.00 0.01 -0.08 -0.05 -0.02 0.06 -0.01 0.02 -0.03 4 6 0.00 -0.01 -0.08 0.05 -0.02 -0.06 -0.01 -0.02 -0.03 5 6 0.00 0.03 0.14 -0.10 0.00 0.00 0.11 0.00 0.00 6 6 0.00 -0.01 -0.08 0.05 0.02 0.06 -0.01 0.02 0.03 7 1 0.11 -0.11 0.09 -0.07 0.00 -0.07 -0.17 0.08 -0.20 8 1 0.00 -0.01 0.16 0.61 0.00 0.00 -0.56 0.00 0.00 9 1 0.00 0.01 0.16 -0.61 0.00 0.00 -0.56 0.00 0.00 10 1 -0.38 -0.20 -0.05 0.20 0.03 0.06 -0.10 0.01 0.03 11 1 0.11 0.11 0.09 0.07 0.00 0.07 -0.17 -0.08 -0.20 12 1 -0.38 0.20 -0.05 -0.20 0.03 -0.06 -0.10 -0.01 0.03 13 1 -0.11 -0.11 0.09 -0.07 0.00 0.07 -0.17 -0.08 0.20 14 1 0.38 0.20 -0.05 -0.20 -0.03 0.06 -0.10 0.01 -0.03 15 1 0.38 -0.20 -0.05 0.20 -0.03 -0.06 -0.10 -0.01 -0.03 16 1 -0.11 0.11 0.09 0.07 0.00 -0.07 -0.17 0.08 0.20 28 29 30 A2 B2 B1 Frequencies -- 1608.0892 1680.0237 1684.8943 Red. masses -- 1.2414 1.2249 1.3347 Frc consts -- 1.8914 2.0370 2.2324 IR Inten -- 0.0000 0.6275 0.0369 Raman Activ -- 15.3377 3.7214 27.1144 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 0.00 0.00 0.03 0.06 -0.01 0.03 0.06 0.01 0.02 2 6 0.10 0.00 0.00 0.00 0.02 -0.02 -0.07 0.00 0.00 3 6 0.00 0.00 -0.03 -0.06 -0.01 0.03 0.06 -0.01 -0.02 4 6 0.00 0.00 0.03 0.06 -0.01 -0.03 0.06 0.01 -0.02 5 6 -0.10 0.00 0.00 0.00 0.02 0.02 -0.07 0.00 0.00 6 6 0.00 0.00 -0.03 -0.06 -0.01 -0.03 0.06 -0.01 0.02 7 1 -0.19 0.04 -0.29 -0.16 0.03 -0.33 -0.10 -0.04 -0.28 8 1 -0.37 0.00 0.00 0.00 0.00 -0.03 0.21 0.00 0.00 9 1 0.37 0.00 0.00 0.00 0.00 0.03 0.21 0.00 0.00 10 1 0.23 -0.05 -0.03 0.32 -0.04 -0.06 -0.35 0.08 0.05 11 1 0.19 0.04 0.29 0.16 0.03 0.33 -0.10 0.04 -0.28 12 1 -0.23 -0.05 0.03 -0.32 -0.04 0.06 -0.35 -0.08 0.05 13 1 -0.19 -0.04 0.29 0.16 0.03 -0.33 -0.10 0.04 0.28 14 1 -0.23 0.05 -0.03 0.32 -0.04 0.06 -0.35 0.08 -0.05 15 1 0.23 0.05 0.03 -0.32 -0.04 -0.06 -0.35 -0.08 -0.05 16 1 0.19 -0.04 -0.29 -0.16 0.03 0.33 -0.10 -0.04 0.28 31 32 33 A1 A2 B2 Frequencies -- 1694.3653 1724.7471 3162.1092 Red. masses -- 1.2073 2.1314 1.0853 Frc consts -- 2.0422 3.7357 6.3936 IR Inten -- 7.9372 0.0000 13.7970 Raman Activ -- 11.8307 25.7102 26.2432 Depolar (P) -- 0.7409 0.7500 0.7500 Depolar (U) -- 0.8512 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.03 0.10 -0.01 0.03 0.01 0.00 -0.01 2 6 0.00 -0.01 0.02 -0.17 0.00 0.00 0.00 -0.01 0.06 3 6 0.06 0.00 -0.03 0.10 0.01 -0.03 -0.01 0.00 -0.01 4 6 0.06 0.00 -0.03 -0.10 0.01 0.03 0.01 0.00 0.01 5 6 0.00 0.01 0.02 0.17 0.00 0.00 0.00 -0.01 -0.06 6 6 -0.06 0.00 -0.03 -0.10 -0.01 -0.03 -0.01 0.00 0.01 7 1 0.16 -0.02 0.33 -0.04 -0.01 -0.23 -0.10 -0.02 0.06 8 1 0.00 0.00 0.03 0.36 0.00 0.00 0.00 0.12 -0.67 9 1 0.00 0.00 0.03 -0.36 0.00 0.00 0.00 0.12 0.67 10 1 0.32 -0.06 -0.06 0.32 -0.02 -0.06 0.00 0.00 0.00 11 1 0.16 0.02 0.33 0.04 -0.01 0.23 0.10 -0.02 -0.06 12 1 0.32 0.06 -0.06 -0.32 -0.02 0.06 0.00 0.00 0.00 13 1 -0.16 -0.02 0.33 -0.04 0.01 0.23 0.10 -0.02 0.06 14 1 -0.32 0.06 -0.06 -0.32 0.02 -0.06 0.00 0.00 0.00 15 1 -0.32 -0.06 -0.06 0.32 0.02 0.06 0.00 0.00 0.00 16 1 -0.16 0.02 0.33 0.04 0.01 -0.23 -0.10 -0.02 -0.06 34 35 36 A1 A2 B2 Frequencies -- 3165.7966 3183.9155 3188.0023 Red. masses -- 1.0858 1.0585 1.0608 Frc consts -- 6.4114 6.3223 6.3522 IR Inten -- 26.4423 0.0000 23.8862 Raman Activ -- 109.1183 32.9751 0.1967 Depolar (P) -- 0.4970 0.7500 0.7500 Depolar (U) -- 0.6640 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.03 0.00 0.02 0.03 0.00 0.02 2 6 0.00 0.01 -0.06 -0.01 0.00 0.00 0.00 0.00 -0.01 3 6 0.01 0.00 0.01 0.03 0.00 -0.02 -0.03 0.00 0.02 4 6 0.01 0.00 0.01 -0.03 0.00 0.02 0.03 0.00 -0.02 5 6 0.00 -0.01 -0.06 0.01 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 0.00 0.01 -0.03 0.00 -0.02 -0.03 0.00 -0.02 7 1 0.10 0.02 -0.06 -0.27 -0.06 0.16 -0.27 -0.06 0.16 8 1 0.00 -0.12 0.67 0.00 0.00 0.00 0.00 -0.02 0.10 9 1 0.00 0.12 0.67 0.00 0.00 0.00 0.00 -0.02 -0.10 10 1 0.00 0.00 0.00 0.02 0.01 0.38 0.02 0.01 0.38 11 1 0.10 -0.02 -0.06 0.27 -0.06 -0.16 0.27 -0.06 -0.16 12 1 0.00 0.00 0.00 -0.02 0.01 -0.38 -0.02 0.01 -0.38 13 1 -0.10 0.02 -0.06 -0.27 0.06 -0.16 0.27 -0.06 0.16 14 1 0.00 0.00 0.00 -0.02 -0.01 0.38 0.02 0.01 -0.38 15 1 0.00 0.00 0.00 0.02 -0.01 -0.38 -0.02 0.01 0.38 16 1 -0.10 -0.02 -0.06 0.27 0.06 0.16 -0.27 -0.06 -0.16 37 38 39 B1 A1 A2 Frequencies -- 3196.5139 3202.9586 3253.0055 Red. masses -- 1.0552 1.0604 1.1157 Frc consts -- 6.3524 6.4092 6.9561 IR Inten -- 34.6910 2.7469 0.0000 Raman Activ -- 0.9197 367.5425 28.0997 Depolar (P) -- 0.7500 0.0682 0.7500 Depolar (U) -- 0.8571 0.1277 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 -0.03 0.00 -0.02 -0.03 -0.01 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.03 -0.01 -0.01 0.03 0.00 -0.02 -0.03 0.01 -0.04 4 6 0.03 0.01 -0.01 0.03 0.00 -0.02 0.03 0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.03 -0.01 0.01 -0.03 0.00 -0.02 0.03 -0.01 -0.04 7 1 -0.30 -0.07 0.18 0.30 0.07 -0.18 0.33 0.07 -0.18 8 1 0.00 0.00 0.00 0.00 0.02 -0.11 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.02 -0.11 0.00 0.00 0.00 10 1 -0.02 0.00 -0.35 0.02 0.01 0.34 0.03 0.00 0.32 11 1 -0.30 0.07 0.18 0.30 -0.07 -0.18 -0.33 0.07 0.18 12 1 -0.02 0.00 -0.35 0.02 -0.01 0.34 -0.03 0.00 -0.32 13 1 -0.30 0.07 -0.18 -0.30 0.07 -0.18 0.33 -0.07 0.18 14 1 -0.02 0.00 0.35 -0.02 -0.01 0.34 -0.03 0.00 0.32 15 1 -0.02 0.00 0.35 -0.02 0.01 0.34 0.03 0.00 -0.32 16 1 -0.30 -0.07 -0.18 -0.30 -0.07 -0.18 -0.33 -0.07 -0.18 40 41 42 B2 B1 A1 Frequencies -- 3256.7895 3269.3497 3276.1450 Red. masses -- 1.1154 1.1139 1.1135 Frc consts -- 6.9703 7.0150 7.0414 IR Inten -- 1.0676 10.7663 44.4265 Raman Activ -- 39.8019 98.6984 102.0421 Depolar (P) -- 0.7500 0.7500 0.6624 Depolar (U) -- 0.8571 0.8571 0.7969 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 -0.01 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 -0.01 0.04 4 6 0.03 0.01 0.04 0.02 0.01 0.04 0.02 0.01 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 0.01 0.04 7 1 -0.32 -0.07 0.18 -0.30 -0.07 0.16 0.28 0.06 -0.16 8 1 0.00 -0.02 0.13 0.00 0.00 0.00 0.00 0.02 -0.11 9 1 0.00 -0.02 -0.13 0.00 0.00 0.00 0.00 -0.02 -0.11 10 1 -0.03 0.00 -0.32 0.03 0.00 0.36 -0.03 0.00 -0.36 11 1 0.32 -0.07 -0.18 -0.30 0.07 0.16 0.28 -0.06 -0.16 12 1 0.03 0.00 0.32 0.03 0.00 0.36 -0.03 0.00 -0.36 13 1 0.32 -0.07 0.18 -0.30 0.07 -0.16 -0.28 0.06 -0.16 14 1 -0.03 0.00 0.32 0.03 0.00 -0.36 0.03 0.00 -0.36 15 1 0.03 0.00 -0.32 0.03 0.00 -0.36 0.03 0.00 -0.36 16 1 -0.32 -0.07 -0.18 -0.30 -0.07 -0.16 -0.28 -0.06 -0.16 ------------------- - 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 -- 406.29100 505.81644 791.28482 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) 0.21318 0.17124 0.10946 Rotational constants (GHZ): 4.44199 3.56798 2.28077 1 imaginary frequencies ignored. Zero-point vibrational energy 393064.8 (Joules/Mol) 93.94473 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 329.87 480.72 550.43 674.70 695.38 (Kelvin) 727.19 757.32 1240.81 1269.82 1297.22 1323.62 1444.76 1585.68 1601.80 1613.51 1642.29 1693.32 1708.30 1736.43 1745.52 1763.63 1982.97 2005.41 2027.77 2028.23 2285.25 2313.68 2417.18 2424.18 2437.81 2481.52 4549.56 4554.87 4580.94 4586.82 4599.06 4608.34 4680.34 4685.79 4703.86 4713.64 Zero-point correction= 0.149710 (Hartree/Particle) Thermal correction to Energy= 0.155156 Thermal correction to Enthalpy= 0.156101 Thermal correction to Gibbs Free Energy= 0.121705 Sum of electronic and zero-point Energies= -231.450101 Sum of electronic and thermal Energies= -231.444655 Sum of electronic and thermal Enthalpies= -231.443711 Sum of electronic and thermal Free Energies= -231.478107 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.362 21.087 72.393 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.211 Vibrational 95.585 15.125 8.052 Vibration 1 0.652 1.796 1.885 Vibration 2 0.716 1.607 1.240 Vibration 3 0.752 1.507 1.029 Vibration 4 0.826 1.319 0.741 Vibration 5 0.839 1.287 0.701 Vibration 6 0.861 1.238 0.645 Vibration 7 0.881 1.192 0.595 Q Log10(Q) Ln(Q) Total Bot 0.104694D-55 -55.980079 -128.898896 Total V=0 0.761740D+13 12.881807 29.661457 Vib (Bot) 0.496279D-68 -68.304274 -157.276404 Vib (Bot) 1 0.859335D+00 -0.065838 -0.151597 Vib (Bot) 2 0.557801D+00 -0.253521 -0.583753 Vib (Bot) 3 0.471763D+00 -0.326276 -0.751279 Vib (Bot) 4 0.360016D+00 -0.443678 -1.021606 Vib (Bot) 5 0.345058D+00 -0.462108 -1.064044 Vib (Bot) 6 0.323609D+00 -0.489979 -1.128219 Vib (Bot) 7 0.304864D+00 -0.515893 -1.187888 Vib (V=0) 0.361087D+01 0.557612 1.283949 Vib (V=0) 1 0.149421D+01 0.174412 0.401598 Vib (V=0) 2 0.124909D+01 0.096595 0.222419 Vib (V=0) 3 0.118743D+01 0.074608 0.171791 Vib (V=0) 4 0.111613D+01 0.047713 0.109864 Vib (V=0) 5 0.110751D+01 0.044347 0.102112 Vib (V=0) 6 0.109559D+01 0.039647 0.091290 Vib (V=0) 7 0.108561D+01 0.035675 0.082145 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.721768D+05 4.858398 11.186875 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002210539 0.001173492 0.001148311 2 6 0.000000000 -0.009670932 -0.002344766 3 6 0.002210539 0.001173492 0.001148311 4 6 0.002210539 -0.001173492 0.001148311 5 6 0.000000000 0.009670932 -0.002344766 6 6 -0.002210539 -0.001173492 0.001148311 7 1 -0.008453895 -0.003122371 0.003847683 8 1 0.000000000 -0.001118856 0.010478702 9 1 0.000000000 0.001118856 0.010478702 10 1 -0.001237238 0.000665771 -0.009062962 11 1 -0.008453895 0.003122371 0.003847683 12 1 -0.001237238 -0.000665771 -0.009062962 13 1 0.008453895 -0.003122371 0.003847683 14 1 0.001237238 -0.000665771 -0.009062962 15 1 0.001237238 0.000665771 -0.009062962 16 1 0.008453895 0.003122371 0.003847683 ------------------------------------------------------------------- Cartesian Forces: Max 0.010478702 RMS 0.004939261 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 --- -0.27711 0.00455 0.01454 0.01609 0.01869 Eigenvalues --- 0.01902 0.02171 0.02313 0.03344 0.03815 Eigenvalues --- 0.04450 0.04516 0.04667 0.06162 0.06543 Eigenvalues --- 0.08828 0.08920 0.09645 0.10192 0.10715 Eigenvalues --- 0.12067 0.17053 0.17451 0.18635 0.18679 Eigenvalues --- 0.18720 0.25325 0.25795 0.30598 0.33429 Eigenvalues --- 0.43110 0.50952 0.63759 0.65853 0.82178 Eigenvalues --- 0.95547 0.96184 0.97703 1.04452 1.17029 Eigenvalues --- 1.18045 1.30559 Eigenvalue 1 is -2.77D-01 should be greater than 0.000000 Eigenvector: Y6 Y3 Y4 Y1 X5 1 -0.47863 -0.47863 0.47863 0.47863 0.14520 X2 X4 X1 X3 X6 1 0.14520 -0.07218 -0.07218 -0.07218 -0.07218 Quadratic step=3.565D-01 exceeds max=3.000D-01 adjusted using Lamda=-4.211D-03. Angle between NR and scaled steps= 4.62 degrees. Angle between quadratic step and forces= 55.45 degrees. ClnCor: largest displacement from symmetrization is 1.04D-08 for atom 6. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.93D-32 for atom 5. TrRot= 0.000000 0.000000 0.000185 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.30563 -0.00221 0.00000 -0.02458 -0.02458 2.28106 Y1 2.08467 0.00117 0.00000 -0.06227 -0.06227 2.02240 Z1 0.33487 0.00115 0.00000 0.00100 0.00118 0.33605 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.69865 -0.00967 0.00000 -0.07074 -0.07074 2.62791 Z2 -0.77843 -0.00234 0.00000 -0.00097 -0.00079 -0.77922 X3 -2.30563 0.00221 0.00000 0.02458 0.02458 -2.28106 Y3 2.08467 0.00117 0.00000 -0.06227 -0.06227 2.02240 Z3 0.33487 0.00115 0.00000 0.00100 0.00118 0.33605 X4 -2.30563 0.00221 0.00000 0.02458 0.02458 -2.28106 Y4 -2.08467 -0.00117 0.00000 0.06227 0.06227 -2.02240 Z4 0.33487 0.00115 0.00000 0.00100 0.00118 0.33605 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.69865 0.00967 0.00000 0.07074 0.07074 -2.62791 Z5 -0.77843 -0.00234 0.00000 -0.00097 -0.00079 -0.77922 X6 2.30563 -0.00221 0.00000 -0.02458 -0.02458 2.28106 Y6 -2.08467 -0.00117 0.00000 0.06227 0.06227 -2.02240 Z6 0.33487 0.00115 0.00000 0.00100 0.00118 0.33605 X7 4.05681 -0.00845 0.00000 -0.04434 -0.04434 4.01247 Y7 2.50933 -0.00312 0.00000 -0.08647 -0.08647 2.42286 Z7 -0.65132 0.00385 0.00000 0.00738 0.00756 -0.64375 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 3.05170 -0.00112 0.00000 -0.07173 -0.07173 2.97997 Z8 -2.80995 0.01048 0.00000 0.02796 0.02815 -2.78180 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 -3.05170 0.00112 0.00000 0.07173 0.07173 -2.97997 Z9 -2.80995 0.01048 0.00000 0.02796 0.02815 -2.78180 X10 2.45861 -0.00124 0.00000 -0.03284 -0.03284 2.42576 Y10 -2.10508 0.00067 0.00000 0.03878 0.03878 -2.06630 Z10 2.38239 -0.00906 0.00000 -0.02261 -0.02242 2.35997 X11 4.05681 -0.00845 0.00000 -0.04434 -0.04434 4.01247 Y11 -2.50933 0.00312 0.00000 0.08647 0.08647 -2.42286 Z11 -0.65132 0.00385 0.00000 0.00738 0.00756 -0.64375 X12 2.45861 -0.00124 0.00000 -0.03284 -0.03284 2.42576 Y12 2.10508 -0.00067 0.00000 -0.03878 -0.03878 2.06630 Z12 2.38239 -0.00906 0.00000 -0.02261 -0.02242 2.35997 X13 -4.05681 0.00845 0.00000 0.04434 0.04434 -4.01247 Y13 2.50933 -0.00312 0.00000 -0.08647 -0.08647 2.42286 Z13 -0.65132 0.00385 0.00000 0.00738 0.00756 -0.64375 X14 -2.45861 0.00124 0.00000 0.03284 0.03284 -2.42576 Y14 2.10508 -0.00067 0.00000 -0.03878 -0.03878 2.06630 Z14 2.38239 -0.00906 0.00000 -0.02261 -0.02242 2.35997 X15 -2.45861 0.00124 0.00000 0.03284 0.03284 -2.42576 Y15 -2.10508 0.00067 0.00000 0.03878 0.03878 -2.06630 Z15 2.38239 -0.00906 0.00000 -0.02261 -0.02242 2.35997 X16 -4.05681 0.00845 0.00000 0.04434 0.04434 -4.01247 Y16 -2.50933 0.00312 0.00000 0.08647 0.08647 -2.42286 Z16 -0.65132 0.00385 0.00000 0.00738 0.00756 -0.64375 Item Value Threshold Converged? Maximum Force 0.010479 0.000450 NO RMS Force 0.004939 0.000300 NO Maximum Displacement 0.086472 0.001800 NO RMS Displacement 0.043340 0.001200 NO Predicted change in Energy=-3.103411D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP18|Freq|RHF|3-21G|C6H10|JC808|22-Mar-2011|0||# freq h f/3-21g scrf=check geom=connectivity||Title Card Required||0,1|C,1.220 089,1.10316,0.177204|C,0.,1.428062,-0.41193|C,-1.220089,1.10316,0.1772 04|C,-1.220089,-1.10316,0.177204|C,0.,-1.428062,-0.41193|C,1.220089,-1 .10316,0.177204|H,2.146772,1.32788,-0.344662|H,0.,1.614891,-1.486963|H ,0.,-1.614891,-1.486963|H,1.301038,-1.113962,1.260706|H,2.146772,-1.32 788,-0.344662|H,1.301038,1.113962,1.260706|H,-2.146772,1.32788,-0.3446 62|H,-1.301038,1.113962,1.260706|H,-1.301038,-1.113962,1.260706|H,-2.1 46772,-1.32788,-0.344662||Version=IA32W-G09RevB.01|State=1-A1|HF=-231. 5998114|RMSD=2.307e-009|RMSF=4.939e-003|ZeroPoint=0.1497105|Thermal=0. 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,0.00008914,0.00019807,-0.00070632,0.00039804,-0.00010613,-0.00008780, 0.00029381,-0.02949066,-0.00771691,-0.01279031,0.12404125,0.03446816,0 .13659303||0.00221054,-0.00117349,-0.00114831,0.,0.00967093,0.00234477 ,-0.00221054,-0.00117349,-0.00114831,-0.00221054,0.00117349,-0.0011483 1,0.,-0.00967093,0.00234477,0.00221054,0.00117349,-0.00114831,0.008453 90,0.00312237,-0.00384768,0.,0.00111886,-0.01047870,0.,-0.00111886,-0. 01047870,0.00123724,-0.00066577,0.00906296,0.00845390,-0.00312237,-0.0 0384768,0.00123724,0.00066577,0.00906296,-0.00845390,0.00312237,-0.003 84768,-0.00123724,0.00066577,0.00906296,-0.00123724,-0.00066577,0.0090 6296,-0.00845390,-0.00312237,-0.00384768|||@ BUT 'GLORY' DOESN'T MEAN 'A NICE KNOCK DOWN ARGUMENT', ALICE OBJECTED. WHEN I USE A WORD, HUMPTY DUMPTY SAID, IN A RATHER SCORNFUL TONE, IT MEANS JUST WHAT I CHOOSE IT TO MEAN.... NEITHER MORE NOR LESS.... THE QUESTION IS, SAID ALICE, WHETHER YOU CAN MAKE WORDS MEAN SO MANY DIFFERENT THINGS... THE QUESTION IS, SAID HUMPTY DUMPTY, WHICH IS TO BE MASTER.... THAT IS ALL..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 22 19:03:05 2011.