Entering Link 1 = C:\G09W\l1.exe PID= 4592. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 15-Mar-2013 ****************************************** %chk=G:\computational labs\module 3\diels alder\rl_cycloopthffreq.chk --------------------------------- # freq hf/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=9,16=1,25=1,30=1,71=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; ------------ tsopt hf nbo ------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.42861 -1.41209 0.49372 C -1.29453 -0.69628 -0.29043 C -1.29362 0.69779 -0.2904 C -0.42683 1.41226 0.49394 C 1.52999 0.68729 -0.23038 C 1.52933 -0.68874 -0.23024 H -1.83043 -1.20489 -1.07057 H -1.82891 1.20731 -1.07037 H -0.12395 -1.04384 1.45196 H -0.35812 -2.47802 0.38018 H -0.35495 2.47815 0.38082 H -0.12275 1.04337 1.45209 H 2.03845 1.21998 0.55114 H 1.42524 1.22207 -1.15218 H 2.03702 -1.22174 0.55151 H 1.42398 -1.22377 -1.15178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428607 -1.412088 0.493716 2 6 0 -1.294531 -0.696281 -0.290429 3 6 0 -1.293619 0.697790 -0.290403 4 6 0 -0.426829 1.412257 0.493936 5 6 0 1.529992 0.687293 -0.230383 6 6 0 1.529334 -0.688740 -0.230237 7 1 0 -1.830434 -1.204894 -1.070566 8 1 0 -1.828908 1.207308 -1.070372 9 1 0 -0.123953 -1.043839 1.451959 10 1 0 -0.358122 -2.478024 0.380183 11 1 0 -0.354951 2.478146 0.380817 12 1 0 -0.122752 1.043374 1.452090 13 1 0 2.038447 1.219979 0.551137 14 1 0 1.425235 1.222067 -1.152179 15 1 0 2.037016 -1.221736 0.551510 16 1 0 1.423979 -1.223768 -1.151776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370068 0.000000 3 C 2.411363 1.394071 0.000000 4 C 2.824346 2.411238 1.370028 0.000000 5 C 2.961052 3.145761 2.824268 2.208927 0.000000 6 C 2.209270 2.824517 3.145656 2.960606 1.376033 7 H 2.110693 1.074473 2.125331 3.356673 3.946992 8 H 3.356851 2.125446 1.074474 2.110661 3.501172 9 H 1.070818 2.127667 2.727126 2.653667 2.926197 10 H 1.074280 2.121601 3.377963 3.892550 3.735906 11 H 3.892569 3.377924 2.121627 1.074282 2.670904 12 H 2.653549 2.726873 2.127590 1.070792 2.385178 13 H 3.607967 3.935610 3.476138 2.473424 1.073804 14 H 3.617247 3.437993 2.899947 2.485158 1.070825 15 H 2.473635 3.476229 3.935293 3.607183 2.124340 16 H 2.484992 2.900079 3.437977 3.616972 2.124231 6 7 8 9 10 6 C 0.000000 7 H 3.501515 0.000000 8 H 3.946975 2.412202 0.000000 9 H 2.385212 3.049778 3.786382 0.000000 10 H 2.671449 2.427599 4.224807 1.805665 0.000000 11 H 3.735383 4.224730 2.427659 3.688507 4.956171 12 H 2.925719 3.786117 3.049698 2.087213 3.688445 13 H 2.124370 4.845428 4.193553 3.257657 4.409988 14 H 2.124146 4.061549 3.255205 3.783629 4.383967 15 H 1.073757 4.193875 4.845217 2.347817 2.710037 16 H 1.070789 3.255481 4.061777 3.034453 2.663821 11 12 13 14 15 11 H 0.000000 12 H 1.805578 0.000000 13 H 2.709307 2.348124 0.000000 14 H 2.663996 3.034866 1.810337 0.000000 15 H 4.409055 3.256742 2.441715 3.041218 0.000000 16 H 4.383788 3.783177 3.041280 2.445835 1.810249 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428606 -1.412088 0.493716 2 6 0 -1.294530 -0.696282 -0.290429 3 6 0 -1.293619 0.697789 -0.290403 4 6 0 -0.426830 1.412257 0.493936 5 6 0 1.529992 0.687294 -0.230383 6 6 0 1.529334 -0.688739 -0.230237 7 1 0 -1.830433 -1.204895 -1.070566 8 1 0 -1.828909 1.207307 -1.070372 9 1 0 -0.123952 -1.043839 1.451959 10 1 0 -0.358120 -2.478024 0.380183 11 1 0 -0.354952 2.478146 0.380817 12 1 0 -0.122753 1.043374 1.452090 13 1 0 2.038446 1.219980 0.551137 14 1 0 1.425234 1.222068 -1.152179 15 1 0 2.037017 -1.221735 0.551510 16 1 0 1.423980 -1.223767 -1.151776 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4470064 3.6238904 2.3546855 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 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 227.5644369105 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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=4687320. SCF Done: E(RHF) = -231.603208501 A.U. after 12 cycles Convg = 0.6680D-08 -V/T = 2.0018 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=4652463. 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= 2.90D+01 3.38D+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= 2.86D+00 4.57D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.91D-01 1.33D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.09D-03 3.07D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.69D-04 5.87D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.94D-05 2.12D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.47D-06 5.84D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.96D-08 4.06D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.52D-09 1.27D-05. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.54D-10 2.50D-06. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.43D-12 3.27D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 3.15D-14 3.68D-08. Inverted reduced A of dimension 33 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=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.68D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.32D-03 1.97D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.80D-05 9.60D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.08D-07 7.04D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.15D-10 3.98D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.23D-12 2.72D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-14 1.51D-08. Inverted reduced A of dimension 297 with in-core refinement. Isotropic polarizability for W= 0.000000 61.69 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17187 -11.17139 -11.16241 -11.16218 -11.15590 Alpha occ. eigenvalues -- -11.15550 -1.09759 -1.01490 -0.97889 -0.84880 Alpha occ. eigenvalues -- -0.79320 -0.71233 -0.67582 -0.63967 -0.59517 Alpha occ. eigenvalues -- -0.56719 -0.56493 -0.51449 -0.50045 -0.48107 Alpha occ. eigenvalues -- -0.47762 -0.30292 -0.30088 Alpha virt. eigenvalues -- 0.14249 0.17290 0.26625 0.28092 0.31643 Alpha virt. eigenvalues -- 0.32856 0.33399 0.33559 0.35655 0.39615 Alpha virt. eigenvalues -- 0.39623 0.43800 0.44677 0.49570 0.53387 Alpha virt. eigenvalues -- 0.60238 0.66370 0.83956 0.88176 0.92839 Alpha virt. eigenvalues -- 0.97469 1.00373 1.00717 1.02733 1.06616 Alpha virt. eigenvalues -- 1.08578 1.08642 1.10662 1.12715 1.18707 Alpha virt. eigenvalues -- 1.20808 1.30184 1.31991 1.32442 1.33319 Alpha virt. eigenvalues -- 1.37289 1.38080 1.39951 1.42614 1.44085 Alpha virt. eigenvalues -- 1.47233 1.52604 1.57264 1.63103 1.67554 Alpha virt. eigenvalues -- 1.78652 1.88031 1.92917 2.21332 2.29872 Alpha virt. eigenvalues -- 2.77343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.308016 0.464605 -0.101990 -0.029769 -0.016165 0.057577 2 C 0.464605 5.237766 0.426932 -0.102027 -0.023487 -0.028642 3 C -0.101990 0.426932 5.237870 0.464577 -0.028679 -0.023507 4 C -0.029769 -0.102027 0.464577 5.308085 0.057561 -0.016194 5 C -0.016165 -0.023487 -0.028679 0.057561 5.343626 0.439112 6 C 0.057577 -0.028642 -0.023507 -0.016194 0.439112 5.343535 7 H -0.038986 0.406095 -0.038939 0.002424 -0.000030 0.000680 8 H 0.002421 -0.038914 0.406099 -0.038987 0.000680 -0.000030 9 H 0.400312 -0.053666 0.000367 -0.000049 -0.004681 -0.018185 10 H 0.391041 -0.046103 0.003351 0.000195 0.000408 -0.005155 11 H 0.000196 0.003352 -0.046093 0.391034 -0.005163 0.000409 12 H -0.000050 0.000365 -0.053672 0.400324 -0.018198 -0.004689 13 H 0.001092 0.000116 0.000492 -0.010807 0.392381 -0.049487 14 H 0.000842 0.000717 -0.003425 -0.010068 0.396599 -0.046149 15 H -0.010798 0.000492 0.000116 0.001093 -0.049496 0.392384 16 H -0.010067 -0.003424 0.000717 0.000843 -0.046135 0.396604 7 8 9 10 11 12 1 C -0.038986 0.002421 0.400312 0.391041 0.000196 -0.000050 2 C 0.406095 -0.038914 -0.053666 -0.046103 0.003352 0.000365 3 C -0.038939 0.406099 0.000367 0.003351 -0.046093 -0.053672 4 C 0.002424 -0.038987 -0.000049 0.000195 0.391034 0.400324 5 C -0.000030 0.000680 -0.004681 0.000408 -0.005163 -0.018198 6 C 0.000680 -0.000030 -0.018185 -0.005155 0.000409 -0.004689 7 H 0.451180 -0.001639 0.001903 -0.002547 -0.000044 0.000042 8 H -0.001639 0.451137 0.000042 -0.000044 -0.002547 0.001903 9 H 0.001903 0.000042 0.464920 -0.024164 -0.000035 0.004272 10 H -0.002547 -0.000044 -0.024164 0.470333 -0.000001 -0.000035 11 H -0.000044 -0.002547 -0.000035 -0.000001 0.470333 -0.024172 12 H 0.000042 0.001903 0.004272 -0.000035 -0.024172 0.464934 13 H 0.000001 -0.000007 0.000160 -0.000009 -0.000034 -0.001613 14 H 0.000006 0.000067 0.000012 -0.000011 -0.000223 0.000591 15 H -0.000007 0.000001 -0.001613 -0.000033 -0.000009 0.000161 16 H 0.000067 0.000006 0.000591 -0.000222 -0.000011 0.000012 13 14 15 16 1 C 0.001092 0.000842 -0.010798 -0.010067 2 C 0.000116 0.000717 0.000492 -0.003424 3 C 0.000492 -0.003425 0.000116 0.000717 4 C -0.010807 -0.010068 0.001093 0.000843 5 C 0.392381 0.396599 -0.049496 -0.046135 6 C -0.049487 -0.046149 0.392384 0.396604 7 H 0.000001 0.000006 -0.000007 0.000067 8 H -0.000007 0.000067 0.000001 0.000006 9 H 0.000160 0.000012 -0.001613 0.000591 10 H -0.000009 -0.000011 -0.000033 -0.000222 11 H -0.000034 -0.000223 -0.000009 -0.000011 12 H -0.001613 0.000591 0.000161 0.000012 13 H 0.478625 -0.024582 -0.002417 0.002163 14 H -0.024582 0.461782 0.002164 -0.002520 15 H -0.002417 0.002164 0.478644 -0.024587 16 H 0.002163 -0.002520 -0.024587 0.461747 Mulliken atomic charges: 1 1 C -0.418276 2 C -0.244175 3 C -0.244217 4 C -0.418234 5 C -0.438333 6 C -0.438263 7 H 0.219795 8 H 0.219811 9 H 0.229816 10 H 0.212997 11 H 0.213007 12 H 0.229826 13 H 0.213926 14 H 0.224198 15 H 0.213905 16 H 0.224217 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024536 2 C -0.024380 3 C -0.024406 4 C 0.024599 5 C -0.000209 6 C -0.000140 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.065698 2 C -0.108967 3 C -0.109198 4 C 0.065858 5 C -0.047761 6 C -0.047847 7 H 0.029475 8 H 0.029501 9 H 0.012532 10 H 0.016318 11 H 0.016339 12 H 0.012491 13 H 0.023783 14 H 0.008989 15 H 0.023749 16 H 0.009040 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.094548 2 C -0.079491 3 C -0.079698 4 C 0.094687 5 C -0.014988 6 C -0.015058 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): = 597.1980 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5737 Y= 0.0000 Z= 0.0637 Tot= 0.5772 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4305 YY= -35.8826 ZZ= -37.4506 XY= 0.0038 XZ= 3.1288 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8426 YY= 2.7053 ZZ= 1.1373 XY= 0.0038 XZ= 3.1288 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6000 YYY= -0.0027 ZZZ= 0.4198 XYY= 1.5845 XXY= 0.0037 XXZ= -2.4989 XZZ= 1.1478 YZZ= -0.0004 YYZ= -1.1595 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1800 YYYY= -301.8063 ZZZZ= -99.5263 XXXY= 0.0214 XXXZ= 20.6057 YYYX= 0.0166 YYYZ= -0.0038 ZZZX= 4.3588 ZZZY= -0.0041 XXYY= -119.1741 XXZZ= -80.1996 YYZZ= -69.6552 XXYZ= -0.0046 YYXZ= 5.4931 ZZXY= -0.0001 N-N= 2.275644369105D+02 E-N=-9.934294288598D+02 KE= 2.311844893508D+02 Exact polarizability: 65.912 0.007 73.821 7.822 -0.005 45.325 Approx polarizability: 63.511 0.006 72.899 9.089 -0.006 42.203 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -819.5215 -8.9907 -0.0007 -0.0007 -0.0006 1.6161 Low frequencies --- 5.8371 166.6292 284.3497 ****** 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 A A A Frequencies -- -819.5215 166.6291 284.3496 Red. masses -- 7.0026 2.0104 4.4051 Frc consts -- 2.7710 0.0329 0.2098 IR Inten -- 9.2150 0.6924 1.1426 Raman Activ -- 185.2676 0.1507 5.9118 Depolar (P) -- 0.4430 0.7500 0.7500 Depolar (U) -- 0.6140 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 -0.08 0.05 0.04 0.06 0.24 0.15 -0.09 2 6 -0.02 0.10 -0.04 0.01 -0.02 0.05 0.12 0.05 -0.06 3 6 -0.02 -0.10 -0.04 -0.01 -0.02 -0.05 -0.12 0.05 0.06 4 6 0.33 -0.09 -0.08 -0.05 0.04 -0.06 -0.24 0.15 0.09 5 6 -0.32 0.14 0.11 0.07 -0.02 0.17 0.06 -0.19 -0.07 6 6 -0.32 -0.14 0.11 -0.07 -0.02 -0.17 -0.06 -0.19 0.07 7 1 -0.12 0.00 0.09 0.00 -0.09 0.10 0.23 0.02 -0.12 8 1 -0.12 0.00 0.09 0.00 -0.09 -0.10 -0.23 0.02 0.11 9 1 -0.24 -0.08 0.18 0.10 0.12 0.02 0.06 0.12 -0.02 10 1 0.11 0.06 -0.02 0.05 0.03 0.14 0.35 0.16 -0.11 11 1 0.11 -0.06 -0.02 -0.05 0.03 -0.14 -0.35 0.16 0.11 12 1 -0.24 0.08 0.18 -0.10 0.12 -0.02 -0.06 0.12 0.02 13 1 0.20 -0.04 -0.09 0.04 -0.27 0.36 0.03 -0.13 -0.11 14 1 0.20 -0.02 -0.05 0.21 0.23 0.30 -0.04 -0.26 -0.09 15 1 0.20 0.04 -0.09 -0.04 -0.27 -0.36 -0.03 -0.13 0.11 16 1 0.20 0.02 -0.05 -0.21 0.23 -0.30 0.04 -0.26 0.09 4 5 6 A A A Frequencies -- 324.3872 427.1367 476.5678 Red. masses -- 2.7556 2.5589 2.6407 Frc consts -- 0.1708 0.2751 0.3534 IR Inten -- 0.5600 0.2526 2.9784 Raman Activ -- 10.2408 8.2636 7.1102 Depolar (P) -- 0.6208 0.7173 0.7500 Depolar (U) -- 0.7660 0.8354 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.16 0.01 0.22 0.03 -0.04 -0.03 0.03 2 6 0.16 0.00 -0.09 -0.10 0.00 -0.06 0.05 -0.05 -0.07 3 6 0.16 0.00 -0.09 -0.10 0.00 -0.06 -0.05 -0.05 0.07 4 6 -0.04 -0.04 0.16 0.01 -0.22 0.03 0.04 -0.03 -0.03 5 6 -0.11 0.00 -0.07 0.08 0.00 -0.01 0.22 0.08 -0.06 6 6 -0.11 0.00 -0.07 0.08 0.00 -0.01 -0.22 0.08 0.06 7 1 0.37 -0.03 -0.22 -0.16 -0.12 0.07 0.21 -0.02 -0.21 8 1 0.37 0.03 -0.22 -0.16 0.12 0.07 -0.21 -0.02 0.21 9 1 -0.13 0.14 0.15 0.00 0.47 -0.06 -0.30 -0.05 0.13 10 1 -0.03 0.03 0.28 0.04 0.20 0.33 0.14 -0.01 -0.05 11 1 -0.03 -0.03 0.28 0.04 -0.20 0.33 -0.14 -0.01 0.05 12 1 -0.13 -0.14 0.15 0.00 -0.47 -0.06 0.30 -0.06 -0.13 13 1 0.00 0.00 -0.15 0.05 0.01 0.01 0.29 0.01 -0.05 14 1 -0.27 0.00 -0.05 0.09 0.01 -0.01 0.33 0.07 -0.09 15 1 0.00 0.00 -0.15 0.05 -0.01 0.01 -0.29 0.01 0.05 16 1 -0.27 0.00 -0.05 0.09 -0.01 -0.01 -0.33 0.07 0.09 7 8 9 A A A Frequencies -- 567.5190 668.9394 730.9615 Red. masses -- 2.6459 2.0081 1.1033 Frc consts -- 0.5021 0.5294 0.3473 IR Inten -- 0.5604 0.2321 4.0808 Raman Activ -- 6.4934 1.1964 15.1156 Depolar (P) -- 0.7500 0.7500 0.5997 Depolar (U) -- 0.8571 0.8571 0.7497 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 -0.09 0.02 -0.07 0.07 0.00 0.00 0.01 2 6 -0.13 0.00 0.14 0.11 0.11 0.10 0.02 0.00 0.02 3 6 0.13 0.00 -0.14 -0.11 0.11 -0.10 0.02 0.00 0.02 4 6 -0.09 -0.02 0.09 -0.02 -0.07 -0.07 0.00 0.00 0.01 5 6 0.12 0.04 -0.06 0.00 0.00 0.00 -0.03 -0.01 -0.05 6 6 -0.12 0.04 0.06 0.00 0.00 0.00 -0.03 0.01 -0.05 7 1 -0.37 -0.05 0.34 0.24 0.02 0.07 0.04 0.00 0.01 8 1 0.37 -0.05 -0.34 -0.24 0.02 -0.07 0.04 0.00 0.01 9 1 0.28 -0.14 -0.10 0.06 -0.47 0.22 0.05 0.05 -0.02 10 1 -0.01 -0.03 -0.15 -0.11 -0.04 -0.33 0.00 0.00 0.06 11 1 0.01 -0.03 0.15 0.11 -0.04 0.33 0.00 0.00 0.06 12 1 -0.28 -0.14 0.10 -0.06 -0.47 -0.22 0.05 -0.05 -0.02 13 1 0.14 0.05 -0.08 -0.03 -0.01 0.03 -0.45 -0.09 0.27 14 1 0.09 0.00 -0.08 0.03 0.00 0.00 0.43 0.09 -0.05 15 1 -0.14 0.05 0.08 0.03 -0.01 -0.03 -0.45 0.09 0.27 16 1 -0.09 0.00 0.08 -0.03 0.00 0.00 0.43 -0.09 -0.05 10 11 12 A A A Frequencies -- 789.8696 867.8189 896.5678 Red. masses -- 1.2069 1.2984 1.4418 Frc consts -- 0.4436 0.5761 0.6829 IR Inten -- 45.8172 0.7375 1.1267 Raman Activ -- 9.6759 107.4425 4.5407 Depolar (P) -- 0.6639 0.2148 0.7500 Depolar (U) -- 0.7980 0.3537 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.00 0.02 0.02 -0.05 0.02 -0.04 -0.02 2 6 -0.06 -0.01 0.04 0.04 -0.04 0.01 0.11 0.03 -0.05 3 6 -0.06 0.01 0.04 0.04 0.04 0.01 -0.11 0.03 0.05 4 6 0.01 -0.05 0.00 0.02 -0.02 -0.05 -0.02 -0.04 0.02 5 6 0.01 -0.01 -0.01 -0.05 -0.06 0.04 0.04 0.02 -0.01 6 6 0.01 0.01 -0.01 -0.05 0.06 0.04 -0.04 0.02 0.01 7 1 0.37 0.04 -0.29 -0.04 -0.04 0.07 -0.09 -0.01 0.12 8 1 0.37 -0.04 -0.29 -0.04 0.04 0.07 0.09 -0.01 -0.12 9 1 -0.14 -0.09 0.11 0.32 0.17 -0.21 0.29 0.13 -0.18 10 1 0.36 0.11 -0.29 0.24 0.04 -0.04 -0.44 -0.11 0.32 11 1 0.36 -0.11 -0.29 0.24 -0.04 -0.04 0.44 -0.11 -0.32 12 1 -0.14 0.09 0.11 0.32 -0.17 -0.21 -0.29 0.13 0.18 13 1 -0.06 0.01 0.02 -0.27 0.09 0.07 0.11 0.02 -0.05 14 1 -0.02 0.00 0.00 -0.38 -0.06 0.09 -0.01 -0.02 -0.03 15 1 -0.06 -0.01 0.02 -0.27 -0.09 0.07 -0.11 0.02 0.05 16 1 -0.02 0.00 0.00 -0.38 0.06 0.09 0.01 -0.02 0.03 13 14 15 A A A Frequencies -- 966.7271 1045.6395 1090.3293 Red. masses -- 1.0261 1.7341 1.2151 Frc consts -- 0.5650 1.1171 0.8511 IR Inten -- 0.4510 17.0145 18.6108 Raman Activ -- 7.3715 11.1896 6.5478 Depolar (P) -- 0.6260 0.0501 0.1009 Depolar (U) -- 0.7700 0.0954 0.1834 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.13 0.00 -0.01 -0.02 0.06 2 6 0.00 -0.01 0.00 0.07 0.10 0.01 0.02 -0.03 -0.06 3 6 0.00 0.01 0.00 0.07 -0.10 0.01 0.02 0.03 -0.06 4 6 0.00 0.00 0.00 -0.04 -0.13 0.00 -0.01 0.02 0.06 5 6 -0.01 -0.01 -0.02 0.01 -0.01 -0.01 0.01 0.00 -0.02 6 6 -0.01 0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 -0.02 7 1 -0.02 -0.01 0.01 -0.07 0.01 0.18 -0.35 -0.14 0.26 8 1 -0.02 0.01 0.01 -0.07 -0.01 0.18 -0.35 0.14 0.26 9 1 0.04 0.01 -0.02 0.10 -0.27 0.10 -0.23 -0.10 0.17 10 1 0.06 0.01 -0.02 -0.33 0.15 -0.42 0.39 0.03 -0.18 11 1 0.06 -0.01 -0.02 -0.33 -0.15 -0.42 0.39 -0.03 -0.18 12 1 0.04 -0.01 -0.02 0.10 0.27 0.10 -0.23 0.10 0.17 13 1 0.18 -0.43 0.15 -0.10 0.01 0.05 -0.07 0.03 0.02 14 1 -0.09 0.42 0.25 -0.10 0.04 0.04 0.00 0.00 -0.01 15 1 0.18 0.43 0.15 -0.10 -0.01 0.05 -0.08 -0.03 0.02 16 1 -0.10 -0.42 0.25 -0.10 -0.04 0.04 0.00 0.00 -0.01 16 17 18 A A A Frequencies -- 1098.0032 1115.7320 1145.9998 Red. masses -- 1.1645 1.1515 1.2014 Frc consts -- 0.8271 0.8446 0.9296 IR Inten -- 16.0290 0.6430 12.5429 Raman Activ -- 1.8747 0.4128 0.8671 Depolar (P) -- 0.7500 0.7499 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.02 0.01 0.00 0.00 0.01 -0.02 -0.02 2 6 0.02 0.00 0.00 -0.03 0.00 0.04 -0.06 0.00 0.06 3 6 -0.02 0.00 0.00 0.03 0.00 -0.04 0.06 0.00 -0.06 4 6 0.05 0.00 -0.02 -0.01 0.00 0.00 -0.01 -0.02 0.02 5 6 -0.05 0.01 0.04 0.04 0.00 0.05 -0.02 0.01 -0.02 6 6 0.05 0.01 -0.04 -0.04 0.00 -0.05 0.02 0.01 0.02 7 1 0.03 -0.04 0.02 0.20 0.02 -0.14 0.43 0.09 -0.34 8 1 -0.03 -0.04 -0.02 -0.20 0.02 0.14 -0.43 0.09 0.34 9 1 0.30 0.07 -0.13 -0.06 0.00 0.02 0.20 0.09 -0.13 10 1 0.27 0.04 -0.16 -0.09 -0.02 0.08 -0.12 -0.04 0.14 11 1 -0.27 0.04 0.16 0.09 -0.02 -0.08 0.12 -0.04 -0.14 12 1 -0.30 0.07 0.13 0.06 0.00 -0.02 -0.20 0.09 0.13 13 1 0.44 -0.08 -0.21 0.28 0.07 -0.15 -0.08 -0.02 0.04 14 1 0.12 -0.11 -0.06 -0.54 0.00 0.12 0.25 -0.01 -0.07 15 1 -0.44 -0.08 0.21 -0.27 0.07 0.15 0.08 -0.02 -0.04 16 1 -0.12 -0.11 0.06 0.54 0.00 -0.12 -0.25 -0.01 0.07 19 20 21 A A A Frequencies -- 1176.4300 1176.7280 1213.6694 Red. masses -- 1.3012 1.1911 1.4736 Frc consts -- 1.0610 0.9718 1.2789 IR Inten -- 4.6507 54.9992 0.9967 Raman Activ -- 0.8104 1.2606 12.9428 Depolar (P) -- 0.7194 0.5456 0.1324 Depolar (U) -- 0.8368 0.7060 0.2338 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 -0.05 0.03 -0.01 -0.03 -0.07 0.01 -0.04 2 6 -0.01 -0.01 0.02 0.01 0.02 0.02 0.07 0.08 0.05 3 6 0.01 -0.02 -0.01 0.00 -0.01 0.03 0.07 -0.08 0.05 4 6 -0.05 0.02 0.03 0.06 0.00 -0.05 -0.07 -0.01 -0.04 5 6 -0.06 0.02 0.02 0.07 0.00 -0.03 -0.02 -0.01 0.01 6 6 0.09 0.02 -0.04 0.03 -0.02 -0.01 -0.02 0.01 0.01 7 1 -0.04 0.01 0.03 -0.04 0.14 -0.03 -0.17 0.46 -0.02 8 1 0.01 -0.07 -0.04 -0.06 -0.13 -0.01 -0.17 -0.46 -0.02 9 1 -0.50 -0.08 0.18 -0.31 0.05 0.06 -0.17 0.26 -0.11 10 1 -0.31 -0.03 0.15 -0.06 -0.04 0.14 0.27 0.04 0.01 11 1 0.23 -0.01 -0.05 -0.20 0.05 0.19 0.28 -0.04 0.01 12 1 0.25 -0.09 -0.12 -0.51 0.00 0.15 -0.17 -0.26 -0.11 13 1 0.23 -0.07 -0.09 -0.35 0.13 0.14 0.14 -0.06 -0.06 14 1 0.16 -0.03 -0.04 -0.37 0.15 0.11 0.12 -0.06 -0.04 15 1 -0.38 -0.13 0.16 -0.18 -0.07 0.08 0.14 0.06 -0.06 16 1 -0.34 -0.11 0.10 -0.23 -0.12 0.08 0.12 0.06 -0.04 22 23 24 A A A Frequencies -- 1231.0132 1349.6291 1387.0638 Red. masses -- 1.5182 1.8539 1.5030 Frc consts -- 1.3555 1.9896 1.7038 IR Inten -- 0.4060 0.6885 0.0015 Raman Activ -- 5.5371 41.1917 1.6383 Depolar (P) -- 0.7500 0.1512 0.7500 Depolar (U) -- 0.8571 0.2628 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.12 0.01 -0.02 -0.02 0.05 0.05 0.01 0.06 2 6 0.01 0.08 0.03 -0.02 0.05 -0.03 -0.04 -0.01 -0.06 3 6 -0.01 0.08 -0.03 -0.02 -0.05 -0.03 0.04 -0.01 0.06 4 6 -0.04 -0.12 -0.01 -0.02 0.02 0.05 -0.05 0.01 -0.06 5 6 -0.01 0.00 0.01 0.02 0.18 0.00 0.03 0.00 0.10 6 6 0.01 0.00 -0.01 0.02 -0.18 0.00 -0.03 0.00 -0.10 7 1 -0.15 0.34 -0.03 -0.06 0.20 -0.11 -0.15 0.24 -0.16 8 1 0.15 0.34 0.03 -0.06 -0.20 -0.11 0.15 0.24 0.16 9 1 -0.21 0.18 -0.01 0.32 -0.01 -0.07 0.17 -0.21 0.11 10 1 0.39 -0.13 0.31 0.15 0.00 -0.03 -0.06 0.00 0.02 11 1 -0.39 -0.13 -0.31 0.15 0.00 -0.03 0.06 0.00 -0.02 12 1 0.21 0.18 0.01 0.32 0.01 -0.07 -0.17 -0.21 -0.11 13 1 0.04 -0.01 -0.02 -0.11 0.35 -0.02 -0.08 0.34 -0.07 14 1 0.02 -0.01 0.00 -0.05 0.36 0.09 0.10 -0.36 -0.12 15 1 -0.04 -0.01 0.02 -0.11 -0.35 -0.02 0.09 0.34 0.07 16 1 -0.02 -0.01 0.00 -0.05 -0.36 0.09 -0.10 -0.36 0.12 25 26 27 A A A Frequencies -- 1401.4086 1438.6671 1597.5294 Red. masses -- 1.4779 1.5587 1.2299 Frc consts -- 1.7101 1.9008 1.8493 IR Inten -- 0.0230 0.4865 2.9590 Raman Activ -- 4.8340 5.4803 5.3713 Depolar (P) -- 0.7500 0.3035 0.7500 Depolar (U) -- 0.8571 0.4656 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.07 0.06 -0.01 0.07 -0.01 0.00 -0.02 2 6 0.04 0.01 0.07 -0.06 0.04 -0.07 -0.05 0.06 -0.06 3 6 -0.04 0.01 -0.07 -0.06 -0.04 -0.07 0.05 0.06 0.06 4 6 0.05 -0.01 0.07 0.06 0.01 0.07 0.01 0.00 0.02 5 6 0.03 0.00 0.08 0.01 -0.09 0.00 0.00 0.00 0.00 6 6 -0.03 0.00 -0.08 0.01 0.09 -0.01 0.00 0.00 0.00 7 1 0.16 -0.27 0.17 -0.21 0.44 -0.23 0.13 -0.37 0.10 8 1 -0.16 -0.27 -0.17 -0.21 -0.44 -0.23 -0.13 -0.37 -0.10 9 1 -0.21 0.21 -0.11 0.22 -0.21 0.10 0.10 -0.34 0.09 10 1 0.06 0.00 -0.01 -0.02 -0.03 0.08 0.20 -0.04 0.38 11 1 -0.06 0.00 0.01 -0.02 0.03 0.08 -0.20 -0.04 -0.38 12 1 0.21 0.21 0.11 0.22 0.21 0.11 -0.10 -0.34 -0.09 13 1 -0.17 0.33 -0.03 -0.07 -0.15 0.08 0.01 0.00 -0.01 14 1 0.08 -0.30 -0.10 -0.09 -0.16 -0.02 0.01 0.01 0.00 15 1 0.17 0.33 0.03 -0.07 0.15 0.08 -0.01 0.00 0.01 16 1 -0.08 -0.30 0.10 -0.09 0.16 -0.02 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1633.1894 1634.6967 1690.4385 Red. masses -- 1.1065 1.8225 1.2486 Frc consts -- 1.7389 2.8695 2.1022 IR Inten -- 2.7722 7.5498 3.6960 Raman Activ -- 4.4891 11.6803 12.2318 Depolar (P) -- 0.7500 0.4587 0.5198 Depolar (U) -- 0.8571 0.6289 0.6841 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.04 -0.02 0.02 -0.04 0.04 2 6 0.00 0.00 0.00 -0.03 0.18 -0.01 -0.01 0.01 -0.01 3 6 0.00 0.00 0.00 -0.03 -0.18 -0.01 -0.01 -0.01 -0.01 4 6 0.00 0.00 0.00 -0.03 0.04 -0.02 0.02 0.04 0.04 5 6 0.01 0.07 0.00 0.02 0.01 -0.01 0.02 0.08 -0.01 6 6 -0.01 0.07 0.00 0.02 -0.01 -0.01 0.02 -0.08 -0.01 7 1 0.00 -0.01 0.00 0.20 -0.31 0.16 0.01 -0.02 -0.01 8 1 -0.01 -0.01 0.00 0.20 0.31 0.16 0.01 0.02 -0.01 9 1 -0.01 0.00 0.00 0.07 -0.16 0.00 -0.04 0.34 -0.09 10 1 0.01 0.00 0.00 0.26 -0.06 0.33 -0.13 0.00 -0.31 11 1 -0.01 0.00 0.00 0.26 0.06 0.33 -0.13 0.00 -0.31 12 1 0.00 0.00 0.00 0.07 0.16 0.00 -0.04 -0.34 -0.09 13 1 -0.01 -0.38 0.30 -0.05 -0.15 0.14 -0.02 -0.25 0.25 14 1 -0.19 -0.40 -0.24 -0.14 -0.15 -0.08 -0.17 -0.26 -0.18 15 1 0.01 -0.39 -0.31 -0.05 0.15 0.14 -0.02 0.25 0.25 16 1 0.19 -0.40 0.24 -0.13 0.15 -0.07 -0.17 0.26 -0.18 31 32 33 A A A Frequencies -- 1724.9191 1736.3405 3315.5564 Red. masses -- 1.8441 2.0128 1.0592 Frc consts -- 3.2328 3.5755 6.8603 IR Inten -- 2.7393 2.7256 1.9915 Raman Activ -- 16.6560 9.2230 7.7302 Depolar (P) -- 0.7297 0.7500 0.7488 Depolar (U) -- 0.8437 0.8571 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 -0.06 -0.08 0.08 -0.09 0.01 -0.02 0.01 2 6 0.04 -0.11 0.03 0.09 -0.09 0.09 0.01 0.01 0.02 3 6 0.04 0.11 0.03 -0.09 -0.09 -0.09 -0.01 0.01 -0.02 4 6 -0.05 -0.07 -0.05 0.08 0.09 0.09 -0.01 -0.02 -0.01 5 6 0.00 0.12 0.00 0.00 0.00 0.00 0.01 0.03 0.01 6 6 0.00 -0.12 0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 7 1 -0.08 0.12 -0.04 -0.10 0.36 -0.05 -0.14 -0.13 -0.20 8 1 -0.08 -0.12 -0.04 0.10 0.36 0.06 0.14 -0.13 0.20 9 1 0.07 -0.39 0.09 0.07 -0.39 0.04 -0.05 -0.07 -0.16 10 1 0.10 0.05 0.26 0.16 0.07 0.34 -0.02 0.29 0.04 11 1 0.10 -0.05 0.26 -0.16 0.07 -0.34 0.02 0.29 -0.04 12 1 0.07 0.38 0.09 -0.07 -0.39 -0.05 0.05 -0.07 0.16 13 1 0.04 -0.22 0.21 -0.02 0.00 0.01 -0.21 -0.23 -0.35 14 1 -0.11 -0.23 -0.19 -0.01 0.00 0.00 0.04 -0.14 0.25 15 1 0.04 0.22 0.21 0.02 0.00 -0.01 0.21 -0.22 0.34 16 1 -0.11 0.23 -0.19 0.01 0.00 0.00 -0.04 -0.14 -0.25 34 35 36 A A A Frequencies -- 3319.1836 3323.5541 3331.6886 Red. masses -- 1.0710 1.0626 1.0704 Frc consts -- 6.9518 6.9156 7.0004 IR Inten -- 0.7861 11.0902 32.0355 Raman Activ -- 73.3873 76.5250 8.0055 Depolar (P) -- 0.7499 0.5774 0.7454 Depolar (U) -- 0.8571 0.7321 0.8541 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 -0.04 0.02 0.01 -0.03 0.02 2 6 -0.02 -0.02 -0.03 0.01 0.01 0.01 -0.02 -0.01 -0.02 3 6 0.02 -0.02 0.03 0.01 -0.01 0.01 0.02 -0.01 0.02 4 6 0.00 0.02 0.00 0.01 0.04 0.02 -0.01 -0.03 -0.02 5 6 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 6 6 -0.01 0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 7 1 0.26 0.25 0.38 -0.13 -0.12 -0.18 0.18 0.17 0.26 8 1 -0.26 0.25 -0.38 -0.13 0.13 -0.19 -0.18 0.16 -0.26 9 1 0.02 0.02 0.05 -0.10 -0.13 -0.29 -0.11 -0.13 -0.31 10 1 0.01 -0.22 -0.03 -0.04 0.54 0.07 -0.03 0.45 0.06 11 1 -0.01 -0.21 0.03 -0.04 -0.53 0.07 0.03 0.46 -0.06 12 1 -0.02 0.02 -0.05 -0.10 0.12 -0.28 0.11 -0.13 0.31 13 1 -0.16 -0.17 -0.26 0.06 0.07 0.11 0.07 0.07 0.11 14 1 0.03 -0.11 0.20 -0.01 0.05 -0.08 -0.01 0.05 -0.10 15 1 0.16 -0.17 0.26 0.07 -0.07 0.11 -0.06 0.06 -0.10 16 1 -0.03 -0.11 -0.19 -0.01 -0.05 -0.08 0.01 0.05 0.09 37 38 39 A A A Frequencies -- 3334.6691 3348.0476 3395.4002 Red. masses -- 1.0654 1.0901 1.1115 Frc consts -- 6.9801 7.1995 7.5501 IR Inten -- 13.0257 14.2537 0.4521 Raman Activ -- 128.3399 227.4295 57.8755 Depolar (P) -- 0.0863 0.1186 0.7500 Depolar (U) -- 0.1589 0.2121 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 -0.01 0.02 0.00 -0.02 -0.02 2 6 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 0.00 0.00 0.00 3 6 -0.01 0.00 -0.01 -0.03 0.03 -0.04 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.01 0.01 0.02 0.00 -0.02 0.02 5 6 -0.02 -0.04 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.06 6 6 -0.02 0.05 -0.01 0.00 0.00 0.00 0.02 0.01 0.06 7 1 0.06 0.06 0.09 0.32 0.30 0.46 0.02 0.02 0.02 8 1 0.06 -0.06 0.09 0.32 -0.30 0.46 -0.02 0.02 -0.02 9 1 0.01 0.02 0.04 -0.07 -0.09 -0.21 0.06 0.06 0.16 10 1 0.01 -0.14 -0.02 -0.01 0.19 0.02 -0.01 0.14 0.01 11 1 0.01 0.13 -0.01 -0.01 -0.19 0.02 0.01 0.14 -0.01 12 1 0.01 -0.01 0.03 -0.07 0.09 -0.21 -0.06 0.06 -0.16 13 1 0.25 0.27 0.41 -0.02 -0.02 -0.04 0.16 0.18 0.25 14 1 -0.05 0.18 -0.33 0.00 -0.02 0.04 0.06 -0.29 0.49 15 1 0.26 -0.28 0.42 -0.02 0.03 -0.04 -0.16 0.17 -0.24 16 1 -0.05 -0.19 -0.34 0.00 0.02 0.04 -0.06 -0.29 -0.48 40 41 42 A A A Frequencies -- 3408.1890 3408.8579 3425.3685 Red. masses -- 1.1123 1.1119 1.1150 Frc consts -- 7.6120 7.6127 7.7077 IR Inten -- 12.8226 4.8936 20.2711 Raman Activ -- 15.1387 80.1026 37.8929 Depolar (P) -- 0.7471 0.7153 0.6926 Depolar (U) -- 0.8552 0.8340 0.8184 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.05 -0.01 -0.04 -0.04 0.00 0.01 0.01 2 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 4 6 0.01 -0.04 0.04 -0.01 0.05 -0.05 0.00 -0.01 0.01 5 6 0.01 0.00 0.02 0.00 0.00 0.01 0.02 -0.01 0.06 6 6 -0.01 0.00 -0.02 0.01 0.00 0.02 0.02 0.01 0.06 7 1 0.05 0.04 0.07 0.05 0.04 0.07 -0.01 -0.01 -0.01 8 1 -0.03 0.03 -0.05 0.06 -0.05 0.08 -0.01 0.01 -0.01 9 1 0.19 0.21 0.55 0.15 0.17 0.44 -0.04 -0.05 -0.12 10 1 -0.03 0.40 0.04 -0.03 0.33 0.03 0.01 -0.08 -0.01 11 1 0.03 0.31 -0.03 -0.03 -0.41 0.04 0.01 0.08 -0.01 12 1 -0.14 0.17 -0.43 0.19 -0.22 0.56 -0.04 0.05 -0.12 13 1 -0.07 -0.08 -0.11 -0.03 -0.03 -0.04 -0.18 -0.20 -0.28 14 1 -0.02 0.10 -0.18 -0.01 0.06 -0.10 -0.06 0.28 -0.48 15 1 0.06 -0.07 0.10 -0.04 0.05 -0.06 -0.18 0.20 -0.28 16 1 0.02 0.08 0.14 -0.02 -0.09 -0.14 -0.06 -0.29 -0.48 ------------------- - 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 -- 405.83283 498.01209 766.44681 X 0.99975 0.00015 0.02222 Y -0.00015 1.00000 -0.00002 Z -0.02222 0.00001 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21342 0.17392 0.11301 Rotational constants (GHZ): 4.44701 3.62389 2.35469 1 imaginary frequencies ignored. Zero-point vibrational energy 398747.7 (Joules/Mol) 95.30299 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.74 409.12 466.72 614.55 685.67 (Kelvin) 816.53 962.45 1051.69 1136.44 1248.60 1289.96 1390.90 1504.44 1568.74 1579.78 1605.29 1648.84 1692.62 1693.05 1746.20 1771.15 1941.81 1995.67 2016.31 2069.92 2298.49 2349.79 2351.96 2432.16 2481.77 2498.20 4770.34 4775.56 4781.85 4793.55 4797.84 4817.09 4885.22 4903.62 4904.58 4928.34 Zero-point correction= 0.151875 (Hartree/Particle) Thermal correction to Energy= 0.157562 Thermal correction to Enthalpy= 0.158507 Thermal correction to Gibbs Free Energy= 0.122935 Sum of electronic and zero-point Energies= -231.451334 Sum of electronic and thermal Energies= -231.445646 Sum of electronic and thermal Enthalpies= -231.444702 Sum of electronic and thermal Free Energies= -231.480273 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.872 21.700 74.866 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.094 15.738 9.196 Vibration 1 0.624 1.884 2.473 Vibration 2 0.683 1.703 1.507 Vibration 3 0.709 1.627 1.288 Vibration 4 0.789 1.411 0.868 Vibration 5 0.833 1.302 0.719 Vibration 6 0.923 1.102 0.509 Q Log10(Q) Ln(Q) Total Bot 0.284293D-56 -56.546234 -130.202515 Total V=0 0.204769D+14 13.311263 30.650317 Vib (Bot) 0.690380D-69 -69.160912 -159.248885 Vib (Bot) 1 0.121075D+01 0.083053 0.191237 Vib (Bot) 2 0.674585D+00 -0.170963 -0.393658 Vib (Bot) 3 0.577973D+00 -0.238092 -0.548228 Vib (Bot) 4 0.408832D+00 -0.388455 -0.894450 Vib (Bot) 5 0.351971D+00 -0.453493 -1.044206 Vib (Bot) 6 0.271854D+00 -0.565664 -1.302489 Vib (V=0) 0.497262D+01 0.696585 1.603946 Vib (V=0) 1 0.180993D+01 0.257661 0.593286 Vib (V=0) 2 0.133968D+01 0.127002 0.292432 Vib (V=0) 3 0.126423D+01 0.101827 0.234466 Vib (V=0) 4 0.114587D+01 0.059134 0.136161 Vib (V=0) 5 0.111146D+01 0.045894 0.105675 Vib (V=0) 6 0.106913D+01 0.029029 0.066842 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140890D+06 5.148881 11.855737 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000200117 -0.000019620 0.000038026 2 6 -0.000014740 -0.000153608 -0.000115124 3 6 -0.000048921 0.000140660 -0.000079789 4 6 0.000232515 0.000083272 0.000046489 5 6 -0.000101776 0.000070657 0.000029768 6 6 -0.000118641 -0.000081444 0.000044607 7 1 -0.000013874 -0.000010224 0.000012495 8 1 -0.000010758 -0.000008001 0.000005824 9 1 -0.000031270 -0.000024552 -0.000003112 10 1 -0.000012640 -0.000009362 0.000015106 11 1 -0.000022381 0.000009556 0.000005899 12 1 -0.000020018 0.000012225 0.000013717 13 1 -0.000011648 -0.000023045 -0.000014289 14 1 -0.000023634 0.000000997 0.000011604 15 1 0.000011104 0.000007201 0.000007999 16 1 -0.000013436 0.000005288 -0.000019221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232515 RMS 0.000067092 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 --- -0.26267 0.00211 0.00956 0.01141 0.01493 Eigenvalues --- 0.01921 0.02705 0.02768 0.03279 0.03714 Eigenvalues --- 0.03935 0.04353 0.04382 0.05252 0.06609 Eigenvalues --- 0.07732 0.08200 0.08908 0.10389 0.12676 Eigenvalues --- 0.13868 0.16147 0.16950 0.18487 0.18702 Eigenvalues --- 0.19955 0.21571 0.28129 0.30777 0.33593 Eigenvalues --- 0.44750 0.58460 0.64468 0.81052 0.85982 Eigenvalues --- 0.97785 1.02703 1.11848 1.12719 1.19789 Eigenvalues --- 1.36928 1.41068 Eigenvalue 1 is -2.63D-01 should be greater than 0.000000 Eigenvector: X6 X5 X1 X4 Y5 1 0.44417 0.44410 -0.43116 -0.43115 -0.16967 Y6 Z5 Z6 Y2 Y3 1 0.16921 -0.15105 -0.15096 -0.12438 0.12432 Angle between quadratic step and forces= 65.79 degrees. Linear search not attempted -- first point. TrRot= 0.000085 -0.000003 -0.000024 -0.000002 -0.000007 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.80995 0.00020 0.00000 0.00081 0.00088 -0.80907 Y1 -2.66846 -0.00002 0.00000 -0.00012 -0.00012 -2.66858 Z1 0.93299 0.00004 0.00000 0.00021 0.00018 0.93317 X2 -2.44631 -0.00001 0.00000 0.00071 0.00079 -2.44552 Y2 -1.31578 -0.00015 0.00000 -0.00011 -0.00010 -1.31588 Z2 -0.54883 -0.00012 0.00000 -0.00041 -0.00045 -0.54928 X3 -2.44459 -0.00005 0.00000 0.00047 0.00056 -2.44402 Y3 1.31863 0.00014 0.00000 0.00007 0.00008 1.31872 Z3 -0.54878 -0.00008 0.00000 -0.00029 -0.00033 -0.54911 X4 -0.80659 0.00023 0.00000 0.00045 0.00055 -0.80604 Y4 2.66878 0.00008 0.00000 0.00059 0.00059 2.66937 Z4 0.93340 0.00005 0.00000 0.00013 0.00010 0.93350 X5 2.89127 -0.00010 0.00000 -0.00064 -0.00055 2.89072 Y5 1.29880 0.00007 0.00000 -0.00002 -0.00004 1.29876 Z5 -0.43536 0.00003 0.00000 0.00028 0.00027 -0.43509 X6 2.89002 -0.00012 0.00000 -0.00086 -0.00078 2.88924 Y6 -1.30153 -0.00008 0.00000 -0.00045 -0.00047 -1.30200 Z6 -0.43508 0.00004 0.00000 -0.00016 -0.00017 -0.43525 X7 -3.45902 -0.00001 0.00000 0.00090 0.00099 -3.45803 Y7 -2.27692 -0.00001 0.00000 -0.00037 -0.00035 -2.27727 Z7 -2.02308 0.00001 0.00000 -0.00037 -0.00042 -2.02349 X8 -3.45614 -0.00001 0.00000 0.00058 0.00069 -3.45545 Y8 2.28148 -0.00001 0.00000 -0.00006 -0.00005 2.28144 Z8 -2.02271 0.00001 0.00000 -0.00046 -0.00050 -2.02321 X9 -0.23424 -0.00003 0.00000 -0.00023 -0.00018 -0.23441 Y9 -1.97257 -0.00002 0.00000 -0.00011 -0.00011 -1.97268 Z9 2.74380 0.00000 0.00000 0.00046 0.00043 2.74424 X10 -0.67675 -0.00001 0.00000 -0.00017 -0.00011 -0.67687 Y10 -4.68279 -0.00001 0.00000 -0.00033 -0.00033 -4.68312 Z10 0.71844 0.00002 0.00000 0.00089 0.00086 0.71931 X11 -0.67076 -0.00002 0.00000 -0.00089 -0.00079 -0.67155 Y11 4.68302 0.00001 0.00000 0.00077 0.00077 4.68379 Z11 0.71964 0.00001 0.00000 0.00027 0.00024 0.71988 X12 -0.23197 -0.00002 0.00000 -0.00028 -0.00021 -0.23217 Y12 1.97169 0.00001 0.00000 0.00090 0.00090 1.97259 Z12 2.74405 0.00001 0.00000 0.00045 0.00043 2.74448 X13 3.85211 -0.00001 0.00000 0.00011 0.00020 3.85231 Y13 2.30543 -0.00002 0.00000 -0.00066 -0.00068 2.30474 Z13 1.04150 -0.00001 0.00000 0.00014 0.00015 1.04164 X14 2.69330 -0.00002 0.00000 -0.00115 -0.00104 2.69227 Y14 2.30937 0.00000 0.00000 0.00027 0.00025 2.30962 Z14 -2.17730 0.00001 0.00000 0.00055 0.00054 -2.17676 X15 3.84940 0.00001 0.00000 0.00022 0.00028 3.84969 Y15 -2.30875 0.00001 0.00000 -0.00049 -0.00051 -2.30926 Z15 1.04220 0.00001 0.00000 -0.00085 -0.00084 1.04136 X16 2.69093 -0.00001 0.00000 -0.00138 -0.00129 2.68964 Y16 -2.31259 0.00001 0.00000 0.00018 0.00017 -2.31242 Z16 -2.17654 -0.00002 0.00000 -0.00050 -0.00050 -2.17705 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.001287 0.001800 YES RMS Displacement 0.000546 0.001200 YES Predicted change in Energy=-6.554996D-07 Optimization completed. -- Stationary point found. 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 16:32:08 2013.