Entering Link 1 = C:\G09W\l1.exe PID= 3108. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 15-Dec-2010 ****************************************** %chk=C:\Users\Christian Loftus\My Dropbox\Windows\Yr 3 Comp Lab\Module 3\Gaussia n\Transition\QST2NUMBMODDIHEDfreq.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; ------------ QST2OPt+freq ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.20629 1.06991 0.17836 C 0. 1.3898 -0.41392 C -1.20629 1.06991 0.17836 C -1.20629 -1.06991 0.17836 C 0. -1.3898 -0.41392 C 1.20629 -1.06991 0.17836 H 2.1238 1.2762 -0.34027 H 0. 1.56688 -1.47562 H 0. -1.56688 -1.47562 H 1.281 -1.09615 1.24966 H 2.1238 -1.2762 -0.34027 H 1.281 1.09615 1.24966 H -2.1238 1.2762 -0.34027 H -1.281 1.09615 1.24966 H -1.281 -1.09615 1.24966 H -2.1238 -1.2762 -0.34027 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 1.206293 1.069905 0.178362 2 6 0 0.000000 1.389803 -0.413917 3 6 0 -1.206293 1.069905 0.178362 4 6 0 -1.206293 -1.069905 0.178362 5 6 0 0.000000 -1.389803 -0.413917 6 6 0 1.206293 -1.069905 0.178362 7 1 0 2.123797 1.276200 -0.340267 8 1 0 0.000000 1.566884 -1.475620 9 1 0 0.000000 -1.566884 -1.475620 10 1 0 1.281004 -1.096149 1.249656 11 1 0 2.123797 -1.276200 -0.340267 12 1 0 1.281004 1.096149 1.249656 13 1 0 -2.123797 1.276200 -0.340267 14 1 0 -1.281004 1.096149 1.249656 15 1 0 -1.281004 -1.096149 1.249656 16 1 0 -2.123797 -1.276200 -0.340267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381402 0.000000 3 C 2.412586 1.381402 0.000000 4 C 3.224804 2.802874 2.139810 0.000000 5 C 2.802874 2.779606 2.802874 1.381402 0.000000 6 C 2.139810 2.802874 3.224804 2.412586 1.381402 7 H 1.073940 2.128108 3.376542 4.106420 3.409327 8 H 2.106606 1.076369 2.106606 3.338181 3.141530 9 H 3.338181 3.141530 3.338181 2.106606 1.076369 10 H 2.417652 3.253983 3.467868 2.708322 2.120066 11 H 2.571964 3.409327 4.106420 3.376542 2.128108 12 H 1.074217 2.120066 2.708322 3.467868 3.253983 13 H 3.376542 2.128108 1.073940 2.571964 3.409327 14 H 2.708322 2.120066 1.074217 2.417652 3.253983 15 H 3.467868 3.253983 2.417652 1.074217 2.120066 16 H 4.106420 3.409327 2.571964 1.073940 2.128108 6 7 8 9 10 6 C 0.000000 7 H 2.571964 0.000000 8 H 3.338181 2.425703 0.000000 9 H 2.106606 3.725945 3.133768 0.000000 10 H 1.074217 2.977616 4.019931 3.047900 0.000000 11 H 1.073940 2.552400 3.725945 2.425703 1.808473 12 H 2.417652 1.808473 3.047900 4.019931 2.192298 13 H 4.106420 4.247594 2.425703 3.725945 4.443936 14 H 3.467868 3.762040 3.047900 4.019931 3.371951 15 H 2.708322 4.443936 4.019931 3.047900 2.562008 16 H 3.376542 4.955482 3.725945 2.425703 3.762040 11 12 13 14 15 11 H 0.000000 12 H 2.977616 0.000000 13 H 4.955482 3.762040 0.000000 14 H 4.443936 2.562008 1.808473 0.000000 15 H 3.762040 3.371951 2.977616 2.192298 0.000000 16 H 4.247594 4.443936 2.552400 2.977616 1.808473 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 1.206293 1.069905 0.178362 2 6 0 0.000000 1.389803 -0.413917 3 6 0 -1.206293 1.069905 0.178362 4 6 0 -1.206293 -1.069905 0.178362 5 6 0 0.000000 -1.389803 -0.413917 6 6 0 1.206293 -1.069905 0.178362 7 1 0 2.123797 1.276200 -0.340267 8 1 0 0.000000 1.566884 -1.475620 9 1 0 0.000000 -1.566884 -1.475620 10 1 0 1.281004 -1.096149 1.249656 11 1 0 2.123797 -1.276200 -0.340267 12 1 0 1.281004 1.096149 1.249656 13 1 0 -2.123797 1.276200 -0.340267 14 1 0 -1.281004 1.096149 1.249656 15 1 0 -1.281004 -1.096149 1.249656 16 1 0 -2.123797 -1.276200 -0.340267 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5354049 3.7589940 2.3804249 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 228.8402812553 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 3.00D+00 NAtFMM= 80 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) (B2) (B1) (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) (B1) (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) = -231.602802446 A.U. after 11 cycles Convg = 0.2316D-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= 8.21D-03 6.12D-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= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.91D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.06D-13 3.04D-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 2.83D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 2.35D-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 2.67D-07. 7 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 2.48D-14 2.32D-08. Inverted reduced A of dimension 112 with in-core refinement. Isotropic polarizability for W= 0.000000 62.77 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 -- -11.16952 -11.16896 -11.16863 -11.16834 -11.15178 Alpha occ. eigenvalues -- -11.15088 -1.09242 -1.03912 -0.94469 -0.87854 Alpha occ. eigenvalues -- -0.77586 -0.72507 -0.66473 -0.62739 -0.61206 Alpha occ. eigenvalues -- -0.56349 -0.54062 -0.52289 -0.50440 -0.48524 Alpha occ. eigenvalues -- -0.47662 -0.31352 -0.29215 Alpha virt. eigenvalues -- 0.14561 0.17073 0.26439 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31836 0.34071 0.35700 0.37639 0.38690 Alpha virt. eigenvalues -- 0.38925 0.42535 0.43031 0.48102 0.53553 Alpha virt. eigenvalues -- 0.59318 0.63306 0.84106 0.87174 0.96816 Alpha virt. eigenvalues -- 0.96901 0.98633 1.00487 1.01015 1.07041 Alpha virt. eigenvalues -- 1.08308 1.09479 1.12990 1.16179 1.18652 Alpha virt. eigenvalues -- 1.25692 1.25782 1.31750 1.32585 1.32652 Alpha virt. eigenvalues -- 1.36833 1.37298 1.37352 1.40832 1.41340 Alpha virt. eigenvalues -- 1.43865 1.46671 1.47397 1.61233 1.78589 Alpha virt. eigenvalues -- 1.84842 1.86670 1.97394 2.11066 2.63459 Alpha virt. eigenvalues -- 2.69585 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342202 0.439230 -0.105866 -0.020022 -0.033005 0.081187 2 C 0.439230 5.281983 0.439230 -0.033005 -0.086038 -0.033005 3 C -0.105866 0.439230 5.342202 0.081187 -0.033005 -0.020022 4 C -0.020022 -0.033005 0.081187 5.342202 0.439230 -0.105866 5 C -0.033005 -0.086038 -0.033005 0.439230 5.281983 0.439230 6 C 0.081187 -0.033005 -0.020022 -0.105866 0.439230 5.342202 7 H 0.392457 -0.044231 0.003249 0.000120 0.000417 -0.009498 8 H -0.043473 0.407768 -0.043473 0.000475 -0.000293 0.000475 9 H 0.000475 -0.000293 0.000475 -0.043473 0.407768 -0.043473 10 H -0.016288 -0.000075 0.000333 0.000907 -0.054293 0.395188 11 H -0.009498 0.000417 0.000120 0.003249 -0.044231 0.392457 12 H 0.395188 -0.054293 0.000907 0.000333 -0.000075 -0.016288 13 H 0.003249 -0.044231 0.392457 -0.009498 0.000417 0.000120 14 H 0.000907 -0.054293 0.395188 -0.016288 -0.000075 0.000333 15 H 0.000333 -0.000075 -0.016288 0.395188 -0.054293 0.000907 16 H 0.000120 0.000417 -0.009498 0.392457 -0.044231 0.003249 7 8 9 10 11 12 1 C 0.392457 -0.043473 0.000475 -0.016288 -0.009498 0.395188 2 C -0.044231 0.407768 -0.000293 -0.000075 0.000417 -0.054293 3 C 0.003249 -0.043473 0.000475 0.000333 0.000120 0.000907 4 C 0.000120 0.000475 -0.043473 0.000907 0.003249 0.000333 5 C 0.000417 -0.000293 0.407768 -0.054293 -0.044231 -0.000075 6 C -0.009498 0.000475 -0.043473 0.395188 0.392457 -0.016288 7 H 0.468369 -0.002372 -0.000007 0.000227 -0.000081 -0.023495 8 H -0.002372 0.469743 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469743 0.002374 -0.002372 -0.000006 10 H 0.000227 -0.000006 0.002374 0.477428 -0.023495 -0.001575 11 H -0.000081 -0.000007 -0.002372 -0.023495 0.468369 0.000227 12 H -0.023495 0.002374 -0.000006 -0.001575 0.000227 0.477428 13 H -0.000059 -0.002372 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002374 0.001745 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002372 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003249 0.000907 0.000333 0.000120 2 C -0.044231 -0.054293 -0.000075 0.000417 3 C 0.392457 0.395188 -0.016288 -0.009498 4 C -0.009498 -0.016288 0.395188 0.392457 5 C 0.000417 -0.000075 -0.054293 -0.044231 6 C 0.000120 0.000333 0.000907 0.003249 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002372 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002374 -0.002372 10 H -0.000004 -0.000069 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001745 -0.000069 -0.000004 13 H 0.468369 -0.023495 0.000227 -0.000081 14 H -0.023495 0.477428 -0.001575 0.000227 15 H 0.000227 -0.001575 0.477428 -0.023495 16 H -0.000081 0.000227 -0.023495 0.468369 Mulliken atomic charges: 1 1 C -0.427197 2 C -0.219507 3 C -0.427197 4 C -0.427197 5 C -0.219507 6 C -0.427197 7 H 0.214937 8 H 0.208758 9 H 0.208758 10 H 0.217635 11 H 0.214937 12 H 0.217635 13 H 0.214937 14 H 0.217635 15 H 0.217635 16 H 0.214937 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005374 2 C -0.010749 3 C 0.005374 4 C 0.005374 5 C -0.010749 6 C 0.005374 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.064419 2 C -0.168938 3 C 0.064419 4 C 0.064419 5 C -0.168938 6 C 0.064419 7 H 0.004901 8 H 0.022919 9 H 0.022919 10 H 0.003690 11 H 0.004901 12 H 0.003690 13 H 0.004901 14 H 0.003690 15 H 0.003690 16 H 0.004901 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.073010 2 C -0.146019 3 C 0.073010 4 C 0.073010 5 C -0.146019 6 C 0.073010 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): = 587.7557 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1586 Tot= 0.1586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7159 YY= -44.8229 ZZ= -36.1428 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1780 YY= -5.9291 ZZ= 2.7510 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.4120 XYY= 0.0000 XXY= 0.0000 XXZ= -1.4175 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2454 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.7515 YYYY= -435.1465 ZZZZ= -89.1392 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.4620 XXZZ= -68.2252 YYZZ= -75.9936 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.288402812553D+02 E-N=-9.960267662760D+02 KE= 2.312144369874D+02 Symmetry A1 KE= 7.439078786402D+01 Symmetry A2 KE= 3.974698860602D+01 Symmetry B1 KE= 4.104634449758D+01 Symmetry B2 KE= 7.603031601978D+01 Exact polarizability: 74.228 0.000 63.739 0.000 0.000 50.333 Approx polarizability: 74.145 0.000 59.556 0.000 0.000 47.595 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 --- -839.9950 -7.5708 -4.6803 -3.5160 -0.0012 -0.0010 Low frequencies --- 0.0047 155.0672 382.0348 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.1584783 6.2505988 0.3270244 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -0.5183601 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 -- -839.9950 155.0672 382.0348 Red. masses -- 8.4523 2.2246 5.3903 Frc consts -- 3.5138 0.0315 0.4635 IR Inten -- 1.6298 0.0000 0.0609 Raman Activ -- 26.9963 0.1934 41.9943 Depolar (P) -- 0.7500 0.7500 0.1868 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 -- 395.2565 441.8646 459.2260 Red. masses -- 4.5465 2.1413 2.1544 Frc consts -- 0.4185 0.2463 0.2677 IR Inten -- 0.0000 12.2568 0.0033 Raman Activ -- 21.0748 18.1538 1.7815 Depolar (P) -- 0.7500 0.7500 0.1188 Depolar (U) -- 0.8571 0.8571 0.2123 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 -0.14 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 -0.14 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 -0.14 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 -0.14 7 8 9 B2 A1 A1 Frequencies -- 459.7205 494.1760 858.4488 Red. masses -- 1.7176 1.8142 1.4370 Frc consts -- 0.2139 0.2610 0.6239 IR Inten -- 2.7387 0.0412 0.1258 Raman Activ -- 0.6600 8.1993 5.1439 Depolar (P) -- 0.7500 0.1994 0.7298 Depolar (U) -- 0.8571 0.3325 0.8438 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 -0.03 0.08 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 0.02 -0.03 -0.08 0.05 -0.02 0.03 0.00 0.01 4 6 0.09 0.02 0.03 -0.08 -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 0.02 0.03 0.08 -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 -- 865.4886 872.0788 886.0512 Red. masses -- 1.2605 1.4580 1.0880 Frc consts -- 0.5563 0.6533 0.5032 IR Inten -- 15.8059 71.8720 7.5237 Raman Activ -- 1.1247 6.2442 0.6348 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 0.03 2 6 0.06 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 -0.03 4 6 -0.03 -0.04 0.03 -0.03 -0.03 -0.02 -0.02 0.01 -0.03 5 6 0.06 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 0.03 7 1 0.06 -0.29 0.04 0.01 -0.38 -0.04 -0.07 -0.37 -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 -0.12 0.37 -0.03 -0.02 0.12 -0.02 0.18 -0.18 0.01 11 1 0.06 0.29 0.04 -0.01 -0.38 0.04 -0.07 0.37 -0.20 12 1 -0.12 -0.37 -0.03 0.02 0.12 0.02 0.18 0.18 0.01 13 1 0.06 0.29 -0.04 -0.01 -0.38 -0.04 -0.07 0.37 0.20 14 1 -0.12 0.37 0.03 -0.02 0.12 0.02 0.18 -0.18 -0.01 15 1 -0.12 -0.37 0.03 0.02 0.12 -0.02 0.18 0.18 -0.01 16 1 0.06 -0.29 -0.04 0.01 -0.38 0.04 -0.07 -0.37 0.20 13 14 15 A2 A2 A1 Frequencies -- 981.2246 1085.2302 1105.9127 Red. masses -- 1.2297 1.0422 1.8274 Frc consts -- 0.6976 0.7232 1.3168 IR Inten -- 0.0000 0.0000 2.6525 Raman Activ -- 0.7783 3.8275 7.1477 Depolar (P) -- 0.7500 0.7500 0.0470 Depolar (U) -- 0.8571 0.8571 0.0898 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 -0.15 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 0.15 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 -0.15 -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 0.15 -0.25 -0.14 0.20 0.18 -0.23 16 17 18 B1 B2 A1 Frequencies -- 1119.2797 1131.2244 1160.7981 Red. masses -- 1.0766 1.9120 1.2588 Frc consts -- 0.7947 1.4416 0.9994 IR Inten -- 0.2044 26.5694 0.1524 Raman Activ -- 0.0001 0.1152 19.2369 Depolar (P) -- 0.7500 0.7500 0.3208 Depolar (U) -- 0.8571 0.8571 0.4858 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 -- 1162.6314 1188.2094 1198.2349 Red. masses -- 1.2210 1.2195 1.2365 Frc consts -- 0.9724 1.0144 1.0460 IR Inten -- 31.4966 0.0000 0.0000 Raman Activ -- 2.9788 5.4475 6.9518 Depolar (P) -- 0.7500 0.1489 0.7500 Depolar (U) -- 0.8571 0.2592 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 0.06 -0.03 0.02 -0.05 0.33 0.04 8 1 0.00 0.46 0.05 0.00 0.44 0.03 0.02 0.00 0.00 9 1 0.00 0.46 -0.05 0.00 -0.44 0.03 -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 0.06 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 -0.06 -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 -0.06 0.03 0.02 0.05 -0.33 0.04 22 23 24 B2 B1 B2 Frequencies -- 1218.5100 1396.6196 1403.1477 Red. masses -- 1.2710 1.4483 2.0929 Frc consts -- 1.1118 1.6645 2.4277 IR Inten -- 20.3084 3.5349 2.1001 Raman Activ -- 3.2375 7.0486 2.6164 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 -0.10 -0.08 0.11 -0.06 -0.07 0.15 -0.04 8 1 0.00 -0.14 -0.02 0.50 0.00 0.00 0.00 0.04 -0.18 9 1 0.00 -0.14 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 0.10 -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 -0.10 -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 0.10 -0.08 0.11 0.06 -0.07 0.15 0.04 25 26 27 A1 A2 B1 Frequencies -- 1417.6811 1423.6439 1583.0892 Red. masses -- 1.8758 1.3464 1.3353 Frc consts -- 2.2213 1.6078 1.9717 IR Inten -- 0.1065 0.0000 10.4142 Raman Activ -- 9.9490 8.8327 0.0178 Depolar (P) -- 0.0501 0.7500 0.7500 Depolar (U) -- 0.0954 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 B1 Frequencies -- 1599.8356 1671.5333 1687.1806 Red. masses -- 1.1982 1.2692 1.5073 Frc consts -- 1.8069 2.0894 2.5280 IR Inten -- 0.0000 0.5781 0.0553 Raman Activ -- 9.3232 3.5442 23.4279 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 0.07 0.02 0.02 2 6 0.08 0.00 0.00 0.00 0.02 -0.03 -0.10 0.00 0.00 3 6 0.01 0.00 -0.03 -0.06 -0.01 0.04 0.07 -0.02 -0.02 4 6 -0.01 0.00 0.03 0.06 -0.01 -0.04 0.07 0.02 -0.02 5 6 -0.08 0.00 0.00 0.00 0.02 0.03 -0.10 0.00 0.00 6 6 -0.01 0.00 -0.03 -0.06 -0.01 -0.04 0.07 -0.02 0.02 7 1 -0.19 0.03 -0.30 -0.16 0.03 -0.33 -0.08 -0.06 -0.27 8 1 -0.29 0.00 0.00 0.00 0.00 -0.04 0.24 0.00 0.00 9 1 0.29 0.00 0.00 0.00 0.00 0.04 0.24 0.00 0.00 10 1 0.26 -0.05 -0.04 0.32 -0.04 -0.06 -0.34 0.09 0.05 11 1 0.19 0.03 0.30 0.16 0.03 0.33 -0.08 0.06 -0.27 12 1 -0.26 -0.05 0.04 -0.32 -0.04 0.06 -0.34 -0.09 0.05 13 1 -0.19 -0.03 0.30 0.16 0.03 -0.33 -0.08 0.06 0.27 14 1 -0.26 0.05 -0.04 0.32 -0.04 0.06 -0.34 0.09 -0.05 15 1 0.26 0.05 0.04 -0.32 -0.04 -0.06 -0.34 -0.09 -0.05 16 1 0.19 -0.03 -0.30 -0.16 0.03 0.33 -0.08 -0.06 0.27 31 32 33 A1 A2 B2 Frequencies -- 1687.2471 1747.7201 3302.0546 Red. masses -- 1.2402 2.8568 1.0712 Frc consts -- 2.0802 5.1413 6.8816 IR Inten -- 8.4675 0.0000 0.4482 Raman Activ -- 10.5357 22.1816 20.6613 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 -0.06 0.01 -0.04 0.12 -0.02 0.03 0.02 0.00 0.01 2 6 0.00 -0.02 0.03 -0.22 0.00 0.00 0.00 -0.01 0.04 3 6 0.06 0.01 -0.04 0.12 0.02 -0.03 -0.02 0.00 0.01 4 6 0.06 -0.01 -0.04 -0.12 0.02 0.03 0.02 0.00 -0.01 5 6 0.00 0.02 0.03 0.22 0.00 0.00 0.00 -0.01 -0.04 6 6 -0.06 -0.01 -0.04 -0.12 -0.02 -0.03 -0.02 0.00 -0.01 7 1 0.16 -0.01 0.33 0.00 -0.01 -0.20 -0.22 -0.05 0.13 8 1 0.00 0.00 0.04 0.38 0.00 0.00 0.00 0.09 -0.54 9 1 0.00 0.00 0.04 -0.38 0.00 0.00 0.00 0.09 0.54 10 1 0.32 -0.07 -0.06 0.30 -0.01 -0.08 0.01 0.00 0.18 11 1 0.16 0.01 0.33 0.00 -0.01 0.20 0.22 -0.05 -0.13 12 1 0.32 0.07 -0.06 -0.30 -0.01 0.08 -0.01 0.00 -0.18 13 1 -0.16 -0.01 0.33 0.00 0.01 0.20 0.22 -0.05 0.13 14 1 -0.32 0.07 -0.06 -0.30 0.01 -0.08 0.01 0.00 -0.18 15 1 -0.32 -0.07 -0.06 0.30 0.01 0.08 -0.01 0.00 0.18 16 1 -0.16 0.01 0.33 0.00 0.01 -0.20 -0.22 -0.05 -0.13 34 35 36 A2 A1 B2 Frequencies -- 3303.0308 3307.3238 3309.1199 Red. masses -- 1.0589 1.0816 1.0751 Frc consts -- 6.8068 6.9705 6.9363 IR Inten -- 0.0000 27.3966 31.0528 Raman Activ -- 27.1085 77.7410 2.0827 Depolar (P) -- 0.7500 0.7010 0.7500 Depolar (U) -- 0.8571 0.8242 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 -0.01 0.00 0.00 0.02 0.00 0.02 2 6 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 0.01 -0.04 3 6 0.03 0.00 -0.02 0.01 0.00 0.00 -0.02 0.00 0.02 4 6 -0.03 0.00 0.02 0.01 0.00 0.00 0.02 0.00 -0.02 5 6 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 0.01 0.04 6 6 -0.03 0.00 -0.02 -0.01 0.00 0.00 -0.02 0.00 -0.02 7 1 -0.26 -0.05 0.16 0.15 0.03 -0.09 -0.17 -0.03 0.10 8 1 0.00 0.00 0.00 0.00 -0.11 0.64 0.00 -0.07 0.41 9 1 0.00 0.00 0.00 0.00 0.11 0.64 0.00 -0.07 -0.41 10 1 0.02 0.00 0.39 0.00 0.00 0.06 0.02 0.00 0.35 11 1 0.26 -0.05 -0.16 0.15 -0.03 -0.09 0.17 -0.03 -0.10 12 1 -0.02 0.00 -0.39 0.00 0.00 0.06 -0.02 0.00 -0.35 13 1 -0.26 0.05 -0.16 -0.15 0.03 -0.09 0.17 -0.03 0.10 14 1 -0.02 0.00 0.39 0.00 0.00 0.06 0.02 0.00 -0.35 15 1 0.02 0.00 -0.39 0.00 0.00 0.06 -0.02 0.00 0.35 16 1 0.26 0.05 0.16 -0.15 -0.03 -0.09 -0.17 -0.03 -0.10 37 38 39 B1 A1 A2 Frequencies -- 3317.6335 3324.7711 3379.8147 Red. masses -- 1.0557 1.0644 1.1151 Frc consts -- 6.8462 6.9323 7.5047 IR Inten -- 31.0527 1.0856 0.0000 Raman Activ -- 0.2924 362.0457 23.3910 Depolar (P) -- 0.7500 0.0784 0.7500 Depolar (U) -- 0.8571 0.1454 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 0.00 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 0.00 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 -0.29 -0.06 0.17 0.26 0.05 -0.15 0.34 0.07 -0.19 8 1 0.00 0.00 0.00 0.00 0.04 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 -0.04 -0.22 0.00 0.00 0.00 10 1 -0.02 0.00 -0.36 0.02 0.00 0.36 0.03 0.00 0.30 11 1 -0.29 0.06 0.17 0.26 -0.05 -0.15 -0.34 0.07 0.19 12 1 -0.02 0.00 -0.36 0.02 0.00 0.36 -0.03 0.00 -0.30 13 1 -0.29 0.06 -0.17 -0.26 0.05 -0.15 0.34 -0.07 0.19 14 1 -0.02 0.00 0.36 -0.02 0.00 0.36 -0.03 0.00 0.30 15 1 -0.02 0.00 0.36 -0.02 0.00 0.36 0.03 0.00 -0.30 16 1 -0.29 -0.06 -0.17 -0.26 -0.05 -0.15 -0.34 -0.07 -0.19 40 41 42 B2 B1 A1 Frequencies -- 3383.9187 3396.8886 3403.7209 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5213 7.5733 7.6031 IR Inten -- 1.5588 12.4951 40.1761 Raman Activ -- 36.0994 92.0546 97.5122 Depolar (P) -- 0.7500 0.7500 0.6060 Depolar (U) -- 0.8571 0.8571 0.7547 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 0.18 -0.31 -0.07 0.17 0.30 0.06 -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 -0.30 0.03 0.00 0.34 -0.03 0.00 -0.34 11 1 0.33 -0.07 -0.18 -0.31 0.07 0.17 0.30 -0.06 -0.17 12 1 0.03 0.00 0.30 0.03 0.00 0.34 -0.03 0.00 -0.34 13 1 0.33 -0.07 0.18 -0.31 0.07 -0.17 -0.30 0.06 -0.17 14 1 -0.03 0.00 0.30 0.03 0.00 -0.34 0.03 0.00 -0.34 15 1 0.03 0.00 -0.30 0.03 0.00 -0.34 0.03 0.00 -0.34 16 1 -0.33 -0.07 -0.18 -0.31 -0.07 -0.17 -0.30 -0.06 -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 -- 397.92284 480.11282 758.15925 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) 0.21766 0.18040 0.11424 Rotational constants (GHZ): 4.53540 3.75899 2.38042 1 imaginary frequencies ignored. Zero-point vibrational energy 398755.1 (Joules/Mol) 95.30475 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.11 549.66 568.69 635.74 660.72 (Kelvin) 661.43 711.01 1235.11 1245.24 1254.73 1274.83 1411.76 1561.40 1591.16 1610.39 1627.58 1670.13 1672.77 1709.57 1723.99 1753.16 2009.42 2018.81 2039.72 2048.30 2277.71 2301.80 2404.96 2427.47 2427.57 2514.58 4750.91 4752.32 4758.50 4761.08 4773.33 4783.60 4862.79 4868.70 4887.36 4897.19 Zero-point correction= 0.151878 (Hartree/Particle) Thermal correction to Energy= 0.157507 Thermal correction to Enthalpy= 0.158451 Thermal correction to Gibbs Free Energy= 0.123686 Sum of electronic and zero-point Energies= -231.450925 Sum of electronic and thermal Energies= -231.445295 Sum of electronic and thermal Enthalpies= -231.444351 Sum of electronic and thermal Free Energies= -231.479116 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.837 21.560 73.169 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 25.096 Vibrational 97.060 15.599 8.944 Vibration 1 0.620 1.897 2.609 Vibration 2 0.751 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 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.128365D-56 -56.891553 -130.997643 Total V=0 0.927322D+13 12.967230 29.858152 Vib (Bot) 0.644736D-69 -69.190618 -159.317287 Vib (Bot) 1 0.130568D+01 0.115836 0.266723 Vib (Bot) 2 0.472596D+00 -0.325510 -0.749515 Vib (Bot) 3 0.452499D+00 -0.344383 -0.792971 Vib (Bot) 4 0.390650D+00 -0.408212 -0.939944 Vib (Bot) 5 0.370617D+00 -0.431075 -0.992586 Vib (Bot) 6 0.370067D+00 -0.431720 -0.994071 Vib (Bot) 7 0.334295D+00 -0.475870 -1.095731 Vib (V=0) 0.465763D+01 0.668165 1.538508 Vib (V=0) 1 0.189814D+01 0.278328 0.640874 Vib (V=0) 2 0.118800D+01 0.074817 0.172273 Vib (V=0) 3 0.117436D+01 0.069799 0.160719 Vib (V=0) 4 0.113451D+01 0.054810 0.126204 Vib (V=0) 5 0.112238D+01 0.050140 0.115451 Vib (V=0) 6 0.112205D+01 0.050013 0.115160 Vib (V=0) 7 0.110146D+01 0.041968 0.096636 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.681189D+05 4.833268 11.129010 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000085092 0.000017040 -0.000018967 2 6 0.000000000 -0.000022625 -0.000006115 3 6 -0.000085092 0.000017040 -0.000018967 4 6 -0.000085092 -0.000017040 -0.000018967 5 6 0.000000000 0.000022625 -0.000006115 6 6 0.000085092 -0.000017040 -0.000018967 7 1 0.000000790 -0.000006349 -0.000005987 8 1 0.000000000 0.000011210 0.000003283 9 1 0.000000000 -0.000011210 0.000003283 10 1 -0.000015943 0.000003604 0.000026370 11 1 0.000000790 0.000006349 -0.000005987 12 1 -0.000015943 -0.000003604 0.000026370 13 1 -0.000000790 -0.000006349 -0.000005987 14 1 0.000015943 -0.000003604 0.000026370 15 1 0.000015943 0.000003604 0.000026370 16 1 -0.000000790 0.000006349 -0.000005987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085092 RMS 0.000027798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.29497 0.00199 0.01294 0.01325 0.01569 Eigenvalues --- 0.01642 0.02294 0.02721 0.03241 0.03725 Eigenvalues --- 0.04340 0.04492 0.04588 0.05867 0.06304 Eigenvalues --- 0.08686 0.08963 0.09427 0.10102 0.10704 Eigenvalues --- 0.12078 0.17016 0.17216 0.18886 0.19089 Eigenvalues --- 0.19179 0.25772 0.26394 0.32091 0.34760 Eigenvalues --- 0.46099 0.54465 0.68667 0.70924 0.88234 Eigenvalues --- 1.02240 1.02862 1.04588 1.12947 1.25077 Eigenvalues --- 1.26061 1.39781 Eigenvalue 1 is -2.95D-01 should be greater than 0.000000 Eigenvector: Y6 Y3 Y4 Y1 X5 1 -0.48028 -0.48028 0.48028 0.48028 0.13590 X2 X1 X4 X3 X6 1 0.13590 -0.06800 -0.06800 -0.06800 -0.06800 Angle between quadratic step and forces= 56.89 degrees. ClnCor: largest displacement from symmetrization is 4.93D-10 for atom 13. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 9.86D-32 for atom 9. TrRot= 0.000000 0.000000 0.000002 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.27956 0.00009 0.00000 0.00018 0.00018 2.27974 Y1 2.02183 0.00002 0.00000 0.00016 0.00016 2.02199 Z1 0.33706 -0.00002 0.00000 -0.00003 -0.00002 0.33703 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 2.62635 -0.00002 0.00000 -0.00001 -0.00001 2.62634 Z2 -0.78219 -0.00001 0.00000 0.00006 0.00006 -0.78213 X3 -2.27956 -0.00009 0.00000 -0.00018 -0.00018 -2.27974 Y3 2.02183 0.00002 0.00000 0.00016 0.00016 2.02199 Z3 0.33706 -0.00002 0.00000 -0.00003 -0.00002 0.33703 X4 -2.27956 -0.00009 0.00000 -0.00018 -0.00018 -2.27974 Y4 -2.02183 -0.00002 0.00000 -0.00016 -0.00016 -2.02199 Z4 0.33706 -0.00002 0.00000 -0.00003 -0.00002 0.33703 X5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y5 -2.62635 0.00002 0.00000 0.00001 0.00001 -2.62634 Z5 -0.78219 -0.00001 0.00000 0.00006 0.00006 -0.78213 X6 2.27956 0.00009 0.00000 0.00018 0.00018 2.27974 Y6 -2.02183 -0.00002 0.00000 -0.00016 -0.00016 -2.02199 Z6 0.33706 -0.00002 0.00000 -0.00003 -0.00002 0.33703 X7 4.01339 0.00000 0.00000 0.00013 0.00013 4.01352 Y7 2.41167 -0.00001 0.00000 0.00010 0.00010 2.41177 Z7 -0.64301 -0.00001 0.00000 -0.00012 -0.00012 -0.64313 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 2.96098 0.00001 0.00000 0.00035 0.00035 2.96134 Z8 -2.78852 0.00000 0.00000 0.00012 0.00012 -2.78839 X9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y9 -2.96098 -0.00001 0.00000 -0.00035 -0.00035 -2.96134 Z9 -2.78852 0.00000 0.00000 0.00012 0.00012 -2.78839 X10 2.42075 -0.00002 0.00000 0.00001 0.00001 2.42076 Y10 -2.07142 0.00000 0.00000 0.00005 0.00005 -2.07137 Z10 2.36151 0.00003 0.00000 0.00005 0.00005 2.36156 X11 4.01339 0.00000 0.00000 0.00013 0.00013 4.01352 Y11 -2.41167 0.00001 0.00000 -0.00010 -0.00010 -2.41177 Z11 -0.64301 -0.00001 0.00000 -0.00012 -0.00012 -0.64313 X12 2.42075 -0.00002 0.00000 0.00001 0.00001 2.42076 Y12 2.07142 0.00000 0.00000 -0.00005 -0.00005 2.07137 Z12 2.36151 0.00003 0.00000 0.00005 0.00005 2.36156 X13 -4.01339 0.00000 0.00000 -0.00013 -0.00013 -4.01352 Y13 2.41167 -0.00001 0.00000 0.00010 0.00010 2.41177 Z13 -0.64301 -0.00001 0.00000 -0.00012 -0.00012 -0.64313 X14 -2.42075 0.00002 0.00000 -0.00001 -0.00001 -2.42076 Y14 2.07142 0.00000 0.00000 -0.00005 -0.00005 2.07137 Z14 2.36151 0.00003 0.00000 0.00005 0.00005 2.36156 X15 -2.42075 0.00002 0.00000 -0.00001 -0.00001 -2.42076 Y15 -2.07142 0.00000 0.00000 0.00005 0.00005 -2.07137 Z15 2.36151 0.00003 0.00000 0.00005 0.00005 2.36156 X16 -4.01339 0.00000 0.00000 -0.00013 -0.00013 -4.01352 Y16 -2.41167 0.00001 0.00000 -0.00010 -0.00010 -2.41177 Z16 -0.64301 -0.00001 0.00000 -0.00012 -0.00012 -0.64313 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000355 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-4.452643D-08 Optimization completed. -- Stationary point found. 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THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 15 18:49:43 2010.