Entering Link 1 = C:\G09W\l1.exe PID= 4084. 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 01-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\jt2010\Desktop\3rdyearlab\Module 3\chair_optfreq_6-31G.chk ------------------------------------- # freq b3lyp/6-31+g geom=connectivity ------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=10,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.97698 1.20615 0.25687 H 1.30076 2.12578 -0.19834 H 0.82271 1.27792 1.31755 C 1.41245 0. -0.27765 C 0.97703 -1.20621 0.25668 H 1.80428 0.00008 -1.27962 H 1.30076 -2.12574 -0.19877 H 0.82284 -1.27821 1.31736 C -0.97692 1.20619 -0.25687 H -1.30068 2.12583 0.19833 H -0.82267 1.27793 -1.31756 C -1.41246 0.00006 0.27765 C -0.97708 -1.20617 -0.25668 H -1.80428 0.00015 1.27962 H -1.30086 -2.12568 0.19877 H -0.82288 -1.27819 -1.31736 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 0.976976 1.206152 0.256867 2 1 0 1.300763 2.125782 -0.198341 3 1 0 0.822707 1.277917 1.317550 4 6 0 1.412455 0.000005 -0.277651 5 6 0 0.977030 -1.206213 0.256681 6 1 0 1.804275 0.000084 -1.279615 7 1 0 1.300761 -2.125741 -0.198768 8 1 0 0.822835 -1.278215 1.317361 9 6 0 -0.976919 1.206187 -0.256868 10 1 0 -1.300680 2.125830 0.198329 11 1 0 -0.822669 1.277926 -1.317559 12 6 0 -1.412462 0.000061 0.277655 13 6 0 -0.977075 -1.206170 -0.256681 14 1 0 -1.804283 0.000153 1.279619 15 1 0 -1.300860 -2.125681 0.198765 16 1 0 -0.822878 -1.278190 -1.317364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075998 0.000000 3 H 1.074243 1.801482 0.000000 4 C 1.389296 2.130186 2.127328 0.000000 5 C 2.412365 3.378466 2.705579 1.389268 0.000000 6 H 2.121274 2.437472 3.056403 1.075852 2.121248 7 H 3.378454 4.251523 3.756680 2.130140 1.075996 8 H 2.705639 3.756722 2.556131 2.127336 1.074245 9 C 2.020305 2.457014 2.392195 2.676643 3.146637 10 H 2.457021 2.631512 2.545661 3.479482 4.036568 11 H 2.392215 2.545677 3.106616 2.776737 3.447912 12 C 2.676658 3.479490 2.776739 2.878978 2.676790 13 C 3.146640 4.036564 3.447913 2.676780 2.020413 14 H 3.199352 4.042768 2.921506 3.573862 3.199597 15 H 4.036462 5.000107 4.164816 3.479596 2.457145 16 H 3.448134 4.165223 4.022984 2.776958 2.392167 6 7 8 9 10 6 H 0.000000 7 H 2.437394 0.000000 8 H 3.056396 1.801488 0.000000 9 C 3.199334 4.036453 3.448125 0.000000 10 H 4.042755 5.000104 4.165222 1.075997 0.000000 11 H 2.921499 4.164805 4.022977 1.074246 1.801486 12 C 3.573862 3.479596 2.776964 1.389300 2.130184 13 C 3.199586 2.457133 2.392170 2.412357 3.378458 14 H 4.423954 4.043062 2.921882 2.121283 2.437480 15 H 4.043062 2.631818 2.545494 3.378444 4.251511 16 H 2.921873 2.545475 3.106468 2.705644 3.756724 11 12 13 14 15 11 H 0.000000 12 C 2.127323 0.000000 13 C 2.705556 1.389269 0.000000 14 H 3.056404 1.075851 2.121250 0.000000 15 H 3.756654 2.130130 1.075997 2.437385 0.000000 16 H 2.556116 2.127350 1.074249 3.056409 1.801487 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 0.976976 -1.206152 -0.256867 2 1 0 1.300763 -2.125782 0.198341 3 1 0 0.822707 -1.277917 -1.317550 4 6 0 1.412455 -0.000005 0.277651 5 6 0 0.977030 1.206213 -0.256681 6 1 0 1.804275 -0.000084 1.279615 7 1 0 1.300761 2.125741 0.198768 8 1 0 0.822835 1.278215 -1.317361 9 6 0 -0.976919 -1.206187 0.256868 10 1 0 -1.300680 -2.125830 -0.198329 11 1 0 -0.822669 -1.277926 1.317559 12 6 0 -1.412462 -0.000061 -0.277655 13 6 0 -0.977075 1.206170 0.256681 14 1 0 -1.804283 -0.000153 -1.279619 15 1 0 -1.300860 2.125681 -0.198765 16 1 0 -0.822878 1.278190 1.317364 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906402 4.0339468 2.4717304 Standard basis: 6-31+G (6D, 7F) There are 98 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 98 basis functions, 196 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7611526780 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 98 RedAO= T NBF= 98 NBsUse= 98 1.00D-06 NBFU= 98 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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) (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=12872266. SCF Done: E(RB3LYP) = -234.512973117 A.U. after 11 cycles Convg = 0.4049D-08 -V/T = 2.0047 Range of M.O.s used for correlation: 1 98 NBasis= 98 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 98 NOA= 23 NOB= 23 NVA= 75 NVB= 75 **** Warning!!: The largest alpha MO coefficient is 0.39982906D+02 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=12573152. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.38D-15 1.96D-09 XBig12= 1.28D+02 6.29D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.38D-15 1.96D-09 XBig12= 1.95D+01 1.94D+00. 48 vectors produced by pass 2 Test12= 3.38D-15 1.96D-09 XBig12= 6.59D-02 7.71D-02. 48 vectors produced by pass 3 Test12= 3.38D-15 1.96D-09 XBig12= 8.33D-05 2.88D-03. 48 vectors produced by pass 4 Test12= 3.38D-15 1.96D-09 XBig12= 5.44D-08 6.16D-05. 18 vectors produced by pass 5 Test12= 3.38D-15 1.96D-09 XBig12= 3.41D-11 1.17D-06. 4 vectors produced by pass 6 Test12= 3.38D-15 1.96D-09 XBig12= 3.89D-14 5.20D-08. 3 vectors produced by pass 7 Test12= 3.38D-15 1.96D-09 XBig12= 2.14D-16 5.38D-09. 1 vectors produced by pass 8 Test12= 3.38D-15 1.96D-09 XBig12= 6.16D-17 2.32D-09. Inverted reduced A of dimension 266 with in-core refinement. Isotropic polarizability for W= 0.000000 77.21 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) (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 -- -10.18656 -10.18656 -10.18655 -10.18653 -10.17280 Alpha occ. eigenvalues -- -10.17280 -0.82516 -0.76922 -0.71165 -0.64644 Alpha occ. eigenvalues -- -0.56781 -0.55689 -0.48726 -0.46643 -0.44790 Alpha occ. eigenvalues -- -0.41968 -0.38432 -0.37410 -0.36894 -0.36296 Alpha occ. eigenvalues -- -0.34744 -0.26253 -0.21087 Alpha virt. eigenvalues -- -0.01727 0.01786 0.02031 0.02092 0.02156 Alpha virt. eigenvalues -- 0.03425 0.04890 0.06512 0.06821 0.07619 Alpha virt. eigenvalues -- 0.08180 0.08640 0.09758 0.10097 0.10586 Alpha virt. eigenvalues -- 0.10593 0.11309 0.11680 0.15297 0.15366 Alpha virt. eigenvalues -- 0.16364 0.16425 0.16690 0.19046 0.19507 Alpha virt. eigenvalues -- 0.20002 0.20820 0.22351 0.26063 0.28354 Alpha virt. eigenvalues -- 0.28649 0.30726 0.32753 0.32875 0.32911 Alpha virt. eigenvalues -- 0.33819 0.34554 0.38892 0.39179 0.39420 Alpha virt. eigenvalues -- 0.42094 0.62784 0.63498 0.64137 0.64326 Alpha virt. eigenvalues -- 0.69722 0.73029 0.73916 0.74708 0.75056 Alpha virt. eigenvalues -- 0.79589 0.83038 0.84950 0.85907 0.87275 Alpha virt. eigenvalues -- 0.90562 0.91018 0.95489 0.96456 1.00064 Alpha virt. eigenvalues -- 1.06948 1.09518 1.10304 1.13914 1.17004 Alpha virt. eigenvalues -- 1.20011 1.20061 1.21337 1.26766 1.29736 Alpha virt. eigenvalues -- 1.30433 1.31124 1.44099 1.57455 1.91944 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.217302 0.368017 0.395922 0.181060 -0.487015 -0.042712 2 H 0.368017 0.532323 -0.034908 -0.045893 0.026599 -0.006064 3 H 0.395922 -0.034908 0.534743 -0.075921 0.023006 0.004613 4 C 0.181060 -0.045893 -0.075921 5.522432 0.181172 0.377055 5 C -0.487015 0.026599 0.023006 0.181172 6.217251 -0.042733 6 H -0.042712 -0.006064 0.004613 0.377055 -0.042733 0.548679 7 H 0.026601 -0.000225 -0.000035 -0.045924 0.368046 -0.006065 8 H 0.023014 -0.000035 0.002984 -0.075926 0.395923 0.004613 9 C 0.461207 -0.041599 -0.041057 -0.207374 -0.296443 0.002804 10 H -0.041599 -0.000090 -0.001901 -0.001213 0.017018 -0.000031 11 H -0.041056 -0.001901 0.001919 -0.017160 0.009324 0.000645 12 C -0.207374 -0.001213 -0.017160 0.200827 -0.207228 -0.005993 13 C -0.296441 0.017017 0.009325 -0.207231 0.460951 0.002818 14 H 0.002805 -0.000031 0.000645 -0.005992 0.002817 0.000010 15 H 0.017016 -0.000004 -0.000041 -0.001219 -0.041583 -0.000031 16 H 0.009330 -0.000041 -0.000047 -0.017174 -0.041042 0.000644 7 8 9 10 11 12 1 C 0.026601 0.023014 0.461207 -0.041599 -0.041056 -0.207374 2 H -0.000225 -0.000035 -0.041599 -0.000090 -0.001901 -0.001213 3 H -0.000035 0.002984 -0.041057 -0.001901 0.001919 -0.017160 4 C -0.045924 -0.075926 -0.207374 -0.001213 -0.017160 0.200827 5 C 0.368046 0.395923 -0.296443 0.017018 0.009324 -0.207228 6 H -0.006065 0.004613 0.002804 -0.000031 0.000645 -0.005993 7 H 0.532326 -0.034909 0.017015 -0.000004 -0.000041 -0.001219 8 H -0.034909 0.534734 0.009329 -0.000041 -0.000047 -0.017177 9 C 0.017015 0.009329 6.217290 0.368019 0.395921 0.181065 10 H -0.000004 -0.000041 0.368019 0.532325 -0.034908 -0.045895 11 H -0.000041 -0.000047 0.395921 -0.034908 0.534744 -0.075922 12 C -0.001219 -0.017177 0.181065 -0.045895 -0.075922 5.522426 13 C -0.041583 -0.041037 -0.487000 0.026599 0.023007 0.181173 14 H -0.000031 0.000644 -0.042711 -0.006063 0.004613 0.377058 15 H -0.000089 -0.001903 0.026601 -0.000225 -0.000035 -0.045926 16 H -0.001903 0.001918 0.023013 -0.000035 0.002984 -0.075921 13 14 15 16 1 C -0.296441 0.002805 0.017016 0.009330 2 H 0.017017 -0.000031 -0.000004 -0.000041 3 H 0.009325 0.000645 -0.000041 -0.000047 4 C -0.207231 -0.005992 -0.001219 -0.017174 5 C 0.460951 0.002817 -0.041583 -0.041042 6 H 0.002818 0.000010 -0.000031 0.000644 7 H -0.041583 -0.000031 -0.000089 -0.001903 8 H -0.041037 0.000644 -0.001903 0.001918 9 C -0.487000 -0.042711 0.026601 0.023013 10 H 0.026599 -0.006063 -0.000225 -0.000035 11 H 0.023007 0.004613 -0.000035 0.002984 12 C 0.181173 0.377058 -0.045926 -0.075921 13 C 6.217232 -0.042736 0.368048 0.395920 14 H -0.042736 0.548678 -0.006065 0.004613 15 H 0.368048 -0.006065 0.532328 -0.034910 16 H 0.395920 0.004613 -0.034910 0.534735 Mulliken atomic charges: 1 1 C -0.586076 2 H 0.188046 3 H 0.197914 4 C 0.238481 5 C -0.586062 6 H 0.161747 7 H 0.188038 8 H 0.197916 9 C -0.586080 10 H 0.188045 11 H 0.197913 12 C 0.238479 13 C -0.586061 14 H 0.161747 15 H 0.188037 16 H 0.197916 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.200116 4 C 0.400228 5 C -0.200108 9 C -0.200122 12 C 0.400226 13 C -0.200109 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.089910 2 H 0.012085 3 H -0.011918 4 C -0.205862 5 C 0.089892 6 H 0.025717 7 H 0.012084 8 H -0.011908 9 C 0.089917 10 H 0.012082 11 H -0.011920 12 C -0.205871 13 C 0.089904 14 H 0.025719 15 H 0.012080 16 H -0.011910 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.090077 2 H 0.000000 3 H 0.000000 4 C -0.180145 5 C 0.090068 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.090079 10 H 0.000000 11 H 0.000000 12 C -0.180152 13 C 0.090074 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.3533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.3814 YY= -36.3715 ZZ= -37.1290 XY= -0.0002 XZ= 2.1069 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7541 YY= 3.2558 ZZ= 2.4983 XY= -0.0002 XZ= 2.1069 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0016 ZZZ= 0.0000 XYY= 0.0001 XXY= -0.0010 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0007 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -432.1406 YYYY= -325.0423 ZZZZ= -98.3118 XXXY= -0.0014 XXXZ= 13.8331 YYYX= -0.0005 YYYZ= 0.0005 ZZZX= 3.0041 ZZZY= 0.0001 XXYY= -119.1252 XXZZ= -78.6737 YYZZ= -72.7228 XXYZ= 0.0000 YYXZ= 4.5870 ZZXY= -0.0001 N-N= 2.317611526780D+02 E-N=-1.006247301425D+03 KE= 2.334167928538D+02 Exact polarizability: 91.203 0.000 82.395 1.737 0.000 58.035 Approx polarizability: 143.977 0.000 126.087 7.952 0.000 83.009 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 --- -571.7523 -158.1709 -118.3862 -95.0093 -0.0004 0.0003 Low frequencies --- 0.0007 64.4998 260.7542 ****** 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 -- -571.7523 64.4998 260.7342 Red. masses -- 10.3215 2.0737 8.7260 Frc consts -- 1.9880 0.0051 0.3495 IR Inten -- 0.8141 1.0191 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 0.03 -0.09 0.04 -0.02 0.14 0.40 0.00 -0.09 2 1 0.11 -0.03 -0.01 0.01 0.06 0.33 0.21 -0.03 -0.06 3 1 -0.15 0.03 0.01 0.17 -0.21 0.14 0.12 0.07 -0.05 4 6 0.00 -0.06 0.00 0.00 0.06 0.00 0.13 0.00 0.01 5 6 -0.45 0.03 0.09 -0.04 -0.02 -0.14 0.40 0.00 -0.09 6 1 0.00 -0.01 0.00 0.00 0.21 0.00 0.09 0.00 0.03 7 1 -0.11 -0.03 0.01 -0.01 0.06 -0.33 0.21 0.03 -0.06 8 1 0.15 0.04 -0.01 -0.17 -0.21 -0.14 0.12 -0.07 -0.05 9 6 -0.45 0.03 0.09 -0.04 -0.02 -0.14 -0.40 0.00 0.09 10 1 -0.11 -0.03 0.01 -0.01 0.06 -0.33 -0.21 -0.03 0.06 11 1 0.15 0.03 -0.01 -0.17 -0.21 -0.14 -0.12 0.07 0.05 12 6 0.00 -0.06 0.00 0.00 0.06 0.00 -0.13 0.00 -0.01 13 6 0.45 0.03 -0.09 0.04 -0.02 0.14 -0.40 0.00 0.09 14 1 0.00 -0.01 0.00 0.00 0.21 0.00 -0.09 0.00 -0.03 15 1 0.11 -0.03 -0.01 0.01 0.06 0.33 -0.21 0.03 0.06 16 1 -0.15 0.04 0.01 0.17 -0.21 0.14 -0.12 -0.07 0.05 4 5 6 A A A Frequencies -- 316.0674 376.6561 404.6040 Red. masses -- 1.7760 4.1779 1.6810 Frc consts -- 0.1045 0.3492 0.1621 IR Inten -- 1.1736 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.05 -0.19 0.17 0.04 -0.02 0.08 -0.06 2 1 -0.04 -0.02 -0.14 -0.15 0.13 -0.06 -0.07 -0.05 -0.28 3 1 0.20 0.21 -0.09 -0.27 0.24 0.05 -0.03 0.34 -0.07 4 6 -0.08 0.00 0.13 0.00 0.12 0.00 -0.02 0.00 0.11 5 6 0.04 -0.04 -0.05 0.19 0.17 -0.04 -0.02 -0.08 -0.06 6 1 -0.42 0.00 0.26 0.00 0.10 0.00 -0.16 0.00 0.16 7 1 -0.04 0.02 -0.14 0.15 0.13 0.06 -0.07 0.05 -0.28 8 1 0.20 -0.21 -0.09 0.27 0.24 -0.05 -0.03 -0.34 -0.07 9 6 0.04 -0.04 -0.05 -0.19 -0.17 0.04 0.02 0.08 0.06 10 1 -0.04 0.02 -0.14 -0.15 -0.13 -0.06 0.07 -0.05 0.28 11 1 0.20 -0.21 -0.09 -0.27 -0.24 0.05 0.03 0.34 0.07 12 6 -0.08 0.00 0.13 0.00 -0.12 0.00 0.02 0.00 -0.11 13 6 0.04 0.04 -0.05 0.19 -0.17 -0.04 0.02 -0.08 0.06 14 1 -0.42 0.00 0.26 0.00 -0.10 0.00 0.16 0.00 -0.16 15 1 -0.04 -0.02 -0.14 0.15 -0.13 0.06 0.07 0.05 0.28 16 1 0.20 0.21 -0.09 0.27 -0.24 -0.05 0.03 -0.34 0.07 7 8 9 A A A Frequencies -- 424.8671 481.5792 737.7403 Red. masses -- 1.4208 2.2499 1.4869 Frc consts -- 0.1511 0.3074 0.4768 IR Inten -- 2.0114 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.06 0.00 -0.02 0.05 0.07 -0.01 0.03 -0.01 2 1 -0.02 0.04 0.25 -0.01 -0.01 -0.06 -0.32 0.01 0.15 3 1 0.18 -0.28 0.00 -0.09 0.14 0.08 0.13 -0.05 -0.03 4 6 -0.07 0.00 -0.05 0.20 0.00 0.03 0.13 0.00 -0.05 5 6 0.04 0.06 0.00 -0.02 -0.05 0.07 -0.01 -0.03 -0.01 6 1 -0.34 0.00 0.06 0.59 0.00 -0.13 -0.40 0.00 0.16 7 1 -0.02 -0.04 0.25 -0.01 0.01 -0.06 -0.32 -0.01 0.15 8 1 0.18 0.28 0.00 -0.09 -0.14 0.08 0.13 0.05 -0.03 9 6 0.04 0.06 0.00 0.02 0.05 -0.07 0.01 0.03 0.01 10 1 -0.02 -0.04 0.25 0.01 -0.01 0.06 0.32 0.01 -0.15 11 1 0.18 0.28 0.00 0.09 0.14 -0.08 -0.13 -0.05 0.03 12 6 -0.07 0.00 -0.05 -0.20 0.00 -0.03 -0.13 0.00 0.05 13 6 0.04 -0.06 0.00 0.02 -0.05 -0.07 0.01 -0.03 0.01 14 1 -0.34 0.00 0.06 -0.59 0.00 0.13 0.40 0.00 -0.16 15 1 -0.02 0.04 0.25 0.01 0.01 0.06 0.32 -0.01 -0.15 16 1 0.18 -0.28 0.00 0.09 -0.14 -0.08 -0.13 0.05 0.03 10 11 12 A A A Frequencies -- 770.8016 780.2725 843.0841 Red. masses -- 1.8436 1.1463 1.0973 Frc consts -- 0.6454 0.4112 0.4595 IR Inten -- 171.9533 0.0015 22.1021 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.00 -0.02 0.03 -0.04 0.00 0.03 -0.02 2 1 0.38 0.04 -0.10 -0.22 0.10 0.25 -0.43 0.00 0.21 3 1 -0.10 0.01 0.02 0.30 -0.18 -0.07 -0.07 -0.10 0.00 4 6 -0.17 0.00 0.03 0.00 0.02 0.00 0.00 -0.03 0.00 5 6 0.05 0.03 0.00 0.02 0.03 0.04 0.00 0.03 0.02 6 1 0.32 0.00 -0.17 0.00 -0.06 0.00 0.00 -0.13 0.00 7 1 0.38 -0.03 -0.10 0.22 0.10 -0.25 0.43 0.00 -0.21 8 1 -0.11 -0.01 0.02 -0.30 -0.18 0.07 0.07 -0.10 0.00 9 6 0.05 0.03 0.00 -0.02 -0.03 -0.04 0.00 0.03 0.02 10 1 0.38 -0.04 -0.10 -0.22 -0.10 0.25 0.43 0.00 -0.21 11 1 -0.10 -0.01 0.02 0.30 0.18 -0.07 0.07 -0.10 0.00 12 6 -0.17 0.00 0.03 0.00 -0.02 0.00 0.00 -0.03 0.00 13 6 0.05 -0.03 0.00 0.02 -0.03 0.04 0.00 0.03 -0.02 14 1 0.32 0.00 -0.17 0.00 0.06 0.00 0.00 -0.13 0.00 15 1 0.38 0.03 -0.10 0.22 -0.10 -0.25 -0.43 0.00 0.21 16 1 -0.11 0.01 0.02 -0.30 0.18 0.07 -0.07 -0.10 0.00 13 14 15 A A A Frequencies -- 913.1602 957.1755 968.1929 Red. masses -- 1.2629 1.1490 1.0600 Frc consts -- 0.6205 0.6203 0.5854 IR Inten -- 0.0256 34.9838 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.07 0.01 -0.03 0.03 -0.01 0.01 -0.03 2 1 -0.17 -0.17 -0.15 0.20 -0.04 -0.15 0.25 0.17 0.11 3 1 -0.26 0.26 0.10 -0.26 0.05 0.06 -0.21 -0.26 0.02 4 6 0.00 -0.02 0.00 0.04 0.00 -0.05 0.00 0.00 0.00 5 6 -0.01 -0.01 -0.07 0.01 0.03 0.03 0.01 0.01 0.03 6 1 0.00 0.19 0.00 -0.45 0.00 0.15 0.00 -0.26 0.00 7 1 0.17 -0.17 0.15 0.20 0.04 -0.15 -0.25 0.17 -0.11 8 1 0.26 0.26 -0.10 -0.26 -0.05 0.06 0.21 -0.26 -0.02 9 6 -0.01 -0.01 -0.07 0.01 0.03 0.03 -0.01 -0.01 -0.03 10 1 0.17 -0.17 0.15 0.20 0.04 -0.15 0.25 -0.17 0.11 11 1 0.26 0.26 -0.10 -0.26 -0.05 0.06 -0.21 0.26 0.02 12 6 0.00 -0.02 0.00 0.04 0.00 -0.05 0.00 0.00 0.00 13 6 0.01 -0.01 0.07 0.01 -0.03 0.03 0.01 -0.01 0.03 14 1 0.00 0.19 0.00 -0.45 0.00 0.15 0.00 0.26 0.00 15 1 -0.17 -0.17 -0.15 0.20 -0.04 -0.15 -0.25 -0.17 -0.11 16 1 -0.26 0.26 0.10 -0.26 0.05 0.06 0.21 0.26 -0.02 16 17 18 A A A Frequencies -- 971.1236 999.3567 1042.7491 Red. masses -- 1.3489 1.0255 1.3259 Frc consts -- 0.7495 0.6034 0.8494 IR Inten -- 0.0000 0.4791 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.03 -0.01 0.01 0.01 -0.02 0.08 -0.03 2 1 -0.35 0.03 0.19 0.17 0.11 0.07 0.19 0.22 0.12 3 1 -0.13 -0.06 0.01 -0.39 -0.18 0.08 0.35 -0.05 -0.08 4 6 -0.09 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.03 -0.05 -0.03 0.01 0.01 -0.01 -0.02 -0.08 -0.03 6 1 0.33 0.00 -0.14 0.00 -0.15 0.00 0.15 0.00 -0.07 7 1 -0.35 -0.03 0.19 -0.17 0.11 -0.07 0.19 -0.22 0.12 8 1 -0.13 0.06 0.01 0.39 -0.18 -0.08 0.35 0.05 -0.08 9 6 -0.03 0.05 0.03 0.01 0.01 -0.01 0.02 0.08 0.03 10 1 0.35 0.03 -0.19 -0.17 0.11 -0.07 -0.19 0.22 -0.12 11 1 0.13 -0.06 -0.01 0.39 -0.18 -0.08 -0.35 -0.05 0.08 12 6 0.09 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 13 6 -0.03 -0.05 0.03 -0.01 0.01 0.01 0.02 -0.08 0.03 14 1 -0.33 0.00 0.14 0.00 -0.15 0.00 -0.15 0.00 0.07 15 1 0.35 -0.03 -0.19 0.17 0.11 0.07 -0.19 -0.22 -0.12 16 1 0.13 0.06 -0.01 -0.39 -0.18 0.08 -0.35 0.05 0.08 19 20 21 A A A Frequencies -- 1044.3808 1087.1228 1096.3684 Red. masses -- 1.5403 1.2343 1.3137 Frc consts -- 0.9899 0.8595 0.9304 IR Inten -- 3.4357 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.09 -0.01 -0.07 -0.01 0.02 -0.01 -0.08 -0.02 2 1 -0.34 -0.27 -0.10 0.34 0.06 -0.09 -0.18 -0.18 -0.10 3 1 -0.18 0.04 0.01 0.33 0.05 -0.05 0.35 0.05 -0.10 4 6 -0.02 0.00 0.03 0.00 -0.02 0.00 0.00 0.00 0.03 5 6 0.05 0.09 -0.01 0.07 -0.01 -0.02 -0.01 0.08 -0.02 6 1 0.10 0.00 -0.01 0.00 0.02 0.00 0.25 0.00 -0.07 7 1 -0.34 0.27 -0.10 -0.34 0.06 0.09 -0.18 0.18 -0.10 8 1 -0.18 -0.04 0.01 -0.33 0.05 0.05 0.35 -0.05 -0.10 9 6 0.05 0.09 -0.01 -0.07 0.01 0.02 0.01 -0.08 0.02 10 1 -0.34 0.27 -0.10 0.34 -0.06 -0.09 0.18 -0.18 0.10 11 1 -0.18 -0.04 0.01 0.33 -0.05 -0.05 -0.35 0.05 0.10 12 6 -0.02 0.00 0.03 0.00 0.02 0.00 0.00 0.00 -0.03 13 6 0.05 -0.09 -0.01 0.07 0.01 -0.02 0.01 0.08 0.02 14 1 0.10 0.00 -0.01 0.00 -0.02 0.00 -0.25 0.00 0.07 15 1 -0.34 -0.27 -0.10 -0.34 -0.06 0.09 0.18 0.18 0.10 16 1 -0.18 0.04 0.01 -0.33 -0.05 0.05 -0.35 -0.05 0.10 22 23 24 A A A Frequencies -- 1128.8818 1294.6542 1299.0600 Red. masses -- 1.5197 1.2689 2.1425 Frc consts -- 1.1411 1.2531 2.1302 IR Inten -- 3.2159 0.0050 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.08 -0.03 0.00 -0.03 -0.06 -0.03 -0.03 -0.09 2 1 -0.13 0.14 0.20 -0.06 -0.04 -0.03 0.07 0.02 -0.02 3 1 -0.38 -0.12 0.06 -0.11 -0.20 -0.03 -0.13 -0.42 -0.05 4 6 -0.03 0.00 0.02 0.00 0.06 0.00 0.08 0.00 0.16 5 6 0.06 -0.08 -0.03 0.00 -0.03 0.06 -0.03 0.03 -0.09 6 1 -0.04 0.00 0.02 0.00 0.61 0.00 0.06 0.00 0.18 7 1 -0.13 -0.14 0.20 0.06 -0.04 0.03 0.07 -0.02 -0.02 8 1 -0.38 0.12 0.06 0.11 -0.19 0.03 -0.13 0.43 -0.05 9 6 0.06 -0.08 -0.03 0.00 -0.03 0.06 0.03 -0.03 0.09 10 1 -0.13 -0.14 0.20 0.06 -0.04 0.03 -0.07 0.02 0.02 11 1 -0.38 0.12 0.06 0.11 -0.20 0.03 0.13 -0.42 0.05 12 6 -0.03 0.00 0.02 0.00 0.06 0.00 -0.08 0.00 -0.16 13 6 0.06 0.08 -0.03 0.00 -0.03 -0.06 0.03 0.03 0.09 14 1 -0.04 0.00 0.02 0.00 0.61 0.00 -0.06 0.00 -0.18 15 1 -0.13 0.14 0.20 -0.06 -0.04 -0.03 -0.07 -0.02 0.02 16 1 -0.38 -0.12 0.06 -0.11 -0.19 -0.03 0.13 0.43 0.05 25 26 27 A A A Frequencies -- 1320.2149 1326.8213 1460.1132 Red. masses -- 1.1801 2.1539 1.2726 Frc consts -- 1.2119 2.2341 1.5985 IR Inten -- 0.0000 3.8448 4.8590 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.05 -0.05 -0.05 -0.08 0.01 0.00 0.02 2 1 0.04 0.00 -0.03 0.16 0.01 -0.07 -0.10 -0.20 -0.29 3 1 -0.07 -0.18 -0.03 -0.08 -0.41 -0.05 0.03 -0.26 0.02 4 6 0.00 0.03 0.00 0.08 0.00 0.16 0.00 0.10 0.00 5 6 0.02 -0.03 0.05 -0.05 0.05 -0.08 -0.01 0.00 -0.02 6 1 0.00 0.64 0.00 0.06 0.00 0.18 0.00 -0.29 0.00 7 1 -0.04 0.00 0.03 0.16 -0.01 -0.07 0.10 -0.20 0.29 8 1 0.07 -0.18 0.03 -0.08 0.41 -0.05 -0.03 -0.26 -0.02 9 6 -0.02 0.03 -0.05 -0.05 0.05 -0.08 -0.01 0.00 -0.02 10 1 0.04 0.00 -0.03 0.16 -0.01 -0.07 0.10 -0.20 0.29 11 1 -0.07 0.18 -0.03 -0.08 0.41 -0.05 -0.03 -0.26 -0.02 12 6 0.00 -0.03 0.00 0.08 0.00 0.16 0.00 0.10 0.00 13 6 0.02 0.03 0.05 -0.05 -0.05 -0.08 0.01 0.00 0.02 14 1 0.00 -0.64 0.00 0.06 0.00 0.18 0.00 -0.29 0.00 15 1 -0.04 0.00 0.03 0.16 0.01 -0.07 -0.10 -0.20 -0.29 16 1 0.07 0.18 0.03 -0.08 -0.41 -0.05 0.03 -0.26 0.02 28 29 30 A A A Frequencies -- 1477.6367 1546.0600 1547.6679 Red. masses -- 1.1466 1.3039 1.3310 Frc consts -- 1.4751 1.8363 1.8784 IR Inten -- 0.0000 0.0000 11.6848 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 -0.01 -0.06 -0.04 0.02 0.07 0.04 2 1 0.07 0.18 0.31 0.06 0.15 0.33 -0.08 -0.15 -0.32 3 1 -0.07 0.30 -0.02 -0.08 0.31 -0.05 0.08 -0.32 0.05 4 6 0.00 -0.07 0.00 0.03 0.00 0.03 -0.03 0.00 -0.03 5 6 0.00 -0.01 0.02 -0.01 0.06 -0.04 0.02 -0.07 0.04 6 1 0.00 0.17 0.00 0.02 0.00 0.04 -0.01 0.00 -0.04 7 1 -0.07 0.18 -0.31 0.06 -0.15 0.33 -0.08 0.15 -0.32 8 1 0.07 0.30 0.02 -0.08 -0.31 -0.05 0.08 0.32 0.05 9 6 0.00 0.01 -0.02 0.01 -0.06 0.04 0.02 -0.07 0.04 10 1 0.07 -0.18 0.31 -0.06 0.15 -0.33 -0.08 0.15 -0.32 11 1 -0.07 -0.30 -0.02 0.08 0.31 0.05 0.08 0.32 0.05 12 6 0.00 0.07 0.00 -0.03 0.00 -0.03 -0.03 0.00 -0.03 13 6 0.00 0.01 0.02 0.01 0.06 0.04 0.02 0.07 0.04 14 1 0.00 -0.17 0.00 -0.02 0.00 -0.04 -0.01 0.00 -0.04 15 1 -0.07 -0.18 -0.31 -0.06 -0.15 -0.33 -0.08 -0.15 -0.32 16 1 0.07 -0.30 0.02 0.08 -0.31 0.05 0.08 -0.32 0.05 31 32 33 A A A Frequencies -- 1580.7862 1660.6278 3255.1267 Red. masses -- 2.4415 4.7225 1.0591 Frc consts -- 3.5946 7.6730 6.6116 IR Inten -- 1.0117 0.0000 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.11 -0.04 -0.04 -0.17 -0.05 0.00 -0.03 -0.01 2 1 -0.04 0.01 0.25 0.02 -0.05 0.17 -0.11 0.31 -0.16 3 1 -0.12 0.30 -0.05 -0.04 0.26 -0.09 0.05 0.01 0.32 4 6 0.00 0.19 0.00 0.00 0.32 0.00 0.00 0.00 0.00 5 6 -0.01 -0.11 0.04 0.04 -0.17 0.05 0.00 -0.03 0.01 6 1 0.00 -0.28 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 7 1 0.04 0.01 -0.25 -0.02 -0.05 -0.17 0.11 0.32 0.17 8 1 0.12 0.31 0.05 0.04 0.26 0.09 -0.05 0.01 -0.33 9 6 -0.01 -0.11 0.04 -0.04 0.17 -0.05 0.00 0.03 -0.01 10 1 0.04 0.01 -0.25 0.02 0.05 0.17 -0.11 -0.31 -0.17 11 1 0.12 0.30 0.05 -0.04 -0.26 -0.09 0.05 -0.01 0.33 12 6 0.00 0.19 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 13 6 0.01 -0.11 -0.04 0.04 0.17 0.05 0.00 0.03 0.01 14 1 0.00 -0.28 0.00 0.00 0.33 0.00 0.00 0.00 0.00 15 1 -0.04 0.01 0.25 -0.02 0.05 -0.17 0.11 -0.32 0.17 16 1 -0.12 0.31 -0.05 0.04 -0.26 0.09 -0.05 -0.01 -0.33 34 35 36 A A A Frequencies -- 3255.5674 3259.1954 3259.4148 Red. masses -- 1.0579 1.0576 1.0577 Frc consts -- 6.6061 6.6190 6.6204 IR Inten -- 20.2615 53.0763 0.0115 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 2 1 0.11 -0.32 0.17 0.11 -0.30 0.16 -0.11 0.32 -0.16 3 1 -0.05 -0.01 -0.30 -0.06 -0.01 -0.33 0.05 0.01 0.31 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 0.00 -0.03 0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 6 1 -0.06 0.00 -0.14 0.00 0.00 0.00 0.07 0.00 0.17 7 1 0.11 0.32 0.17 -0.11 -0.31 -0.16 -0.11 -0.31 -0.16 8 1 -0.05 0.01 -0.30 0.06 -0.01 0.34 0.05 -0.01 0.30 9 6 0.00 -0.03 0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 10 1 0.11 0.32 0.17 -0.11 -0.30 -0.16 0.11 0.32 0.16 11 1 -0.05 0.01 -0.31 0.06 -0.01 0.33 -0.05 0.01 -0.31 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 13 6 0.00 0.03 0.01 0.00 0.03 0.02 0.00 0.03 0.01 14 1 -0.06 0.00 -0.14 0.00 0.00 0.00 -0.07 0.00 -0.17 15 1 0.11 -0.32 0.17 0.11 -0.31 0.16 0.11 -0.31 0.16 16 1 -0.05 -0.01 -0.30 -0.06 -0.01 -0.34 -0.05 -0.01 -0.30 37 38 39 A A A Frequencies -- 3282.4636 3283.6697 3340.1042 Red. masses -- 1.0899 1.0891 1.1140 Frc consts -- 6.9190 6.9191 7.3225 IR Inten -- 17.0350 0.0000 9.0899 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.02 -0.04 2 1 0.00 0.00 0.00 0.01 -0.02 0.01 0.10 -0.29 0.14 3 1 -0.03 -0.01 -0.16 -0.03 -0.01 -0.17 0.06 0.03 0.36 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.02 0.04 6 1 0.25 0.00 0.62 0.24 0.00 0.61 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.01 0.02 0.01 -0.10 -0.29 -0.14 8 1 -0.03 0.01 -0.16 -0.03 0.01 -0.17 -0.06 0.03 -0.36 9 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.02 0.04 10 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 -0.10 -0.29 -0.14 11 1 -0.03 0.01 -0.16 0.03 -0.01 0.17 -0.06 0.03 -0.36 12 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 13 6 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.02 -0.04 14 1 0.25 0.00 0.62 -0.24 0.00 -0.61 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 0.02 -0.01 0.10 -0.29 0.14 16 1 -0.03 -0.01 -0.16 0.03 0.01 0.17 0.06 0.03 0.36 40 41 42 A A A Frequencies -- 3344.5972 3344.6176 3347.7669 Red. masses -- 1.1131 1.1137 1.1117 Frc consts -- 7.3364 7.3402 7.3412 IR Inten -- 0.0004 0.0003 55.3298 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.05 0.01 -0.02 0.03 0.01 -0.02 0.04 2 1 0.11 -0.34 0.16 -0.08 0.23 -0.11 -0.09 0.28 -0.13 3 1 0.07 0.03 0.43 -0.04 -0.02 -0.26 -0.05 -0.03 -0.36 4 6 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.01 5 6 0.01 0.02 0.03 0.01 0.03 0.05 0.01 0.02 0.04 6 1 0.01 0.00 0.03 -0.06 0.00 -0.15 -0.07 0.00 -0.16 7 1 -0.08 -0.22 -0.11 -0.11 -0.34 -0.16 -0.09 -0.28 -0.13 8 1 -0.04 0.02 -0.29 -0.07 0.03 -0.41 -0.05 0.03 -0.35 9 6 -0.01 -0.02 -0.03 -0.01 -0.03 -0.05 0.01 0.02 0.04 10 1 0.08 0.22 0.10 0.11 0.34 0.16 -0.09 -0.28 -0.13 11 1 0.04 -0.02 0.29 0.07 -0.03 0.41 -0.05 0.03 -0.35 12 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 13 6 0.02 -0.03 0.05 -0.01 0.02 -0.03 0.01 -0.02 0.04 14 1 -0.01 0.00 -0.03 0.06 0.00 0.15 -0.07 0.00 -0.16 15 1 -0.11 0.34 -0.16 0.08 -0.23 0.11 -0.09 0.28 -0.13 16 1 -0.07 -0.03 -0.43 0.04 0.02 0.27 -0.05 -0.03 -0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 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 -- 393.13497 447.38845 730.15292 X 0.99990 -0.00001 0.01382 Y 0.00001 1.00000 0.00000 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19360 0.11862 Rotational constants (GHZ): 4.59064 4.03395 2.47173 1 imaginary frequencies ignored. Zero-point vibrational energy 377754.3 (Joules/Mol) 90.28544 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 92.80 375.14 454.75 541.92 582.13 (Kelvin) 611.29 692.88 1061.44 1109.01 1122.64 1213.01 1313.83 1377.16 1393.01 1397.23 1437.85 1500.28 1502.63 1564.13 1577.43 1624.21 1862.72 1869.06 1899.49 1909.00 2100.77 2125.99 2224.43 2226.75 2274.40 2389.27 4683.40 4684.03 4689.25 4689.57 4722.73 4724.46 4805.66 4812.12 4812.15 4816.68 Zero-point correction= 0.143879 (Hartree/Particle) Thermal correction to Energy= 0.150306 Thermal correction to Enthalpy= 0.151250 Thermal correction to Gibbs Free Energy= 0.114039 Sum of electronic and zero-point Energies= -234.369094 Sum of electronic and thermal Energies= -234.362667 Sum of electronic and thermal Enthalpies= -234.361723 Sum of electronic and thermal Free Energies= -234.398934 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.318 24.303 78.316 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 92.541 18.341 12.833 Vibration 1 0.597 1.971 4.315 Vibration 2 0.669 1.745 1.657 Vibration 3 0.703 1.643 1.330 Vibration 4 0.747 1.520 1.053 Vibration 5 0.770 1.460 0.946 Vibration 6 0.787 1.416 0.876 Vibration 7 0.838 1.291 0.706 Q Log10(Q) Ln(Q) Total Bot 0.351288D-52 -52.454337 -120.780575 Total V=0 0.531215D+14 13.725271 31.603604 Vib (Bot) 0.936913D-65 -65.028301 -149.733196 Vib (Bot) 1 0.319986D+01 0.505132 1.163109 Vib (Bot) 2 0.744672D+00 -0.128035 -0.294811 Vib (Bot) 3 0.596146D+00 -0.224647 -0.517270 Vib (Bot) 4 0.481148D+00 -0.317722 -0.731581 Vib (Bot) 5 0.439031D+00 -0.357505 -0.823185 Vib (Bot) 6 0.411739D+00 -0.385378 -0.887367 Vib (Bot) 7 0.346817D+00 -0.459899 -1.058957 Vib (V=0) 0.141679D+02 1.151307 2.650982 Vib (V=0) 1 0.373869D+01 0.572720 1.318736 Vib (V=0) 2 0.139696D+01 0.145184 0.334298 Vib (V=0) 3 0.127807D+01 0.106554 0.245350 Vib (V=0) 4 0.119390D+01 0.076969 0.177229 Vib (V=0) 5 0.116539D+01 0.066473 0.153059 Vib (V=0) 6 0.114771D+01 0.059832 0.137769 Vib (V=0) 7 0.110851D+01 0.044739 0.103015 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128282D+06 5.108167 11.761988 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003311204 0.008020185 -0.001086348 2 1 0.003134267 0.008112860 -0.002930081 3 1 -0.001169214 0.001307541 0.009408431 4 6 0.009355726 0.000003377 -0.000874772 5 6 -0.003295547 -0.008023729 -0.001069635 6 1 0.003360336 0.000001837 -0.009588365 7 1 0.003130469 -0.008115339 -0.002931130 8 1 -0.001167719 -0.001307035 0.009405562 9 6 0.003306818 0.008017106 0.001085227 10 1 -0.003133304 0.008114407 0.002930112 11 1 0.001170413 0.001308299 -0.009405943 12 6 -0.009350745 0.000006651 0.000870917 13 6 0.003292938 -0.008027002 0.001069181 14 1 -0.003360519 0.000002087 0.009588385 15 1 -0.003129601 -0.008115904 0.002931033 16 1 0.001166884 -0.001305340 -0.009402574 ------------------------------------------------------------------- Cartesian Forces: Max 0.009588385 RMS 0.005384669 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 --- -0.14150 0.00033 0.00623 0.00972 0.00989 Eigenvalues --- 0.01673 0.01796 0.02079 0.02914 0.03133 Eigenvalues --- 0.03457 0.03977 0.04117 0.04847 0.04862 Eigenvalues --- 0.05916 0.06500 0.07813 0.08651 0.08660 Eigenvalues --- 0.08912 0.13856 0.15329 0.15528 0.16698 Eigenvalues --- 0.16989 0.19369 0.22347 0.29263 0.32815 Eigenvalues --- 0.45010 0.51723 0.66477 0.69800 0.87358 Eigenvalues --- 0.97329 0.97750 0.98322 1.15047 1.18506 Eigenvalues --- 1.19919 1.32693 Eigenvalue 1 is -1.42D-01 should be greater than 0.000000 Eigenvector: X1 X5 X9 X13 Z1 1 0.48225 -0.48225 -0.48225 0.48224 0.09559 Z9 Z13 Z5 Y4 Y12 1 -0.09559 0.09551 -0.09551 0.06104 0.06104 Angle between quadratic step and forces= 52.06 degrees. Linear search not attempted -- first point. TrRot= -0.000002 -0.000050 -0.000001 -0.001140 -0.000254 0.001140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.84622 -0.00331 0.00000 0.02982 0.02970 1.87591 Y1 2.27930 0.00802 0.00000 0.03886 0.03881 2.31811 Z1 0.48541 -0.00109 0.00000 -0.00415 -0.00368 0.48173 X2 2.45809 0.00313 0.00000 0.05549 0.05559 2.51368 Y2 4.01715 0.00811 0.00000 0.04733 0.04728 4.06443 Z2 -0.37481 -0.00293 0.00000 -0.02403 -0.02339 -0.39820 X3 1.55469 -0.00117 0.00000 0.02391 0.02327 1.57796 Y3 2.41491 0.00131 0.00000 0.06731 0.06726 2.48217 Z3 2.48981 0.00941 0.00000 0.01793 0.01832 2.50813 X4 2.66915 0.00936 0.00000 0.04482 0.04495 2.71410 Y4 0.00001 0.00000 0.00000 -0.00066 -0.00071 -0.00070 Z4 -0.52468 -0.00087 0.00000 0.00965 0.01034 -0.51435 X5 1.84632 -0.00330 0.00000 0.02908 0.02895 1.87527 Y5 -2.27941 -0.00802 0.00000 -0.03848 -0.03853 -2.31794 Z5 0.48506 -0.00107 0.00000 -0.00112 -0.00065 0.48441 X6 3.40959 0.00336 0.00000 0.05532 0.05594 3.46553 Y6 0.00016 0.00000 0.00000 -0.00220 -0.00225 -0.00209 Z6 -2.41812 -0.00959 0.00000 -0.01499 -0.01411 -2.43223 X7 2.45808 0.00313 0.00000 0.05522 0.05532 2.51340 Y7 -4.01707 -0.00812 0.00000 -0.04873 -0.04878 -4.06585 Z7 -0.37562 -0.00293 0.00000 -0.01701 -0.01638 -0.39199 X8 1.55493 -0.00117 0.00000 0.02041 0.01977 1.57471 Y8 -2.41548 -0.00131 0.00000 -0.06305 -0.06310 -2.47858 Z8 2.48945 0.00941 0.00000 0.02080 0.02120 2.51065 X9 -1.84611 0.00331 0.00000 -0.02984 -0.02972 -1.87583 Y9 2.27936 0.00802 0.00000 0.03887 0.03882 2.31818 Z9 -0.48541 0.00109 0.00000 0.00415 0.00367 -0.48174 X10 -2.45793 -0.00313 0.00000 -0.05549 -0.05559 -2.51352 Y10 4.01724 0.00811 0.00000 0.04734 0.04729 4.06453 Z10 0.37479 0.00293 0.00000 0.02404 0.02340 0.39819 X11 -1.55462 0.00117 0.00000 -0.02389 -0.02325 -1.57787 Y11 2.41493 0.00131 0.00000 0.06735 0.06729 2.48223 Z11 -2.48983 -0.00941 0.00000 -0.01792 -0.01832 -2.50815 X12 -2.66917 -0.00935 0.00000 -0.04481 -0.04494 -2.71411 Y12 0.00011 0.00001 0.00000 -0.00065 -0.00071 -0.00059 Z12 0.52469 0.00087 0.00000 -0.00966 -0.01035 0.51434 X13 -1.84640 0.00329 0.00000 -0.02909 -0.02896 -1.87537 Y13 -2.27933 -0.00803 0.00000 -0.03849 -0.03854 -2.31787 Z13 -0.48506 0.00107 0.00000 0.00113 0.00065 -0.48441 X14 -3.40960 -0.00336 0.00000 -0.05531 -0.05593 -3.46553 Y14 0.00029 0.00000 0.00000 -0.00219 -0.00224 -0.00195 Z14 2.41813 0.00959 0.00000 0.01498 0.01410 2.43223 X15 -2.45827 -0.00313 0.00000 -0.05519 -0.05529 -2.51356 Y15 -4.01695 -0.00812 0.00000 -0.04874 -0.04879 -4.06575 Z15 0.37561 0.00293 0.00000 0.01703 0.01639 0.39200 X16 -1.55501 0.00117 0.00000 -0.02044 -0.01980 -1.57482 Y16 -2.41543 -0.00131 0.00000 -0.06305 -0.06310 -2.47853 Z16 -2.48946 -0.00940 0.00000 -0.02080 -0.02120 -2.51065 Item Value Threshold Converged? Maximum Force 0.009588 0.000450 NO RMS Force 0.005385 0.000300 NO Maximum Displacement 0.067295 0.001800 NO RMS Displacement 0.036511 0.001200 NO Predicted change in Energy=-2.901783D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP60|Freq|RB3LYP|6-31+G|C6H10|JT2010|01-Nov-2012|0||# f req b3lyp/6-31+g geom=connectivity||Title Card Required||0,1|C,0.97697 594,1.20615205,0.25686726|H,1.30076309,2.12578173,-0.19834077|H,0.8227 0736,1.27791674,1.31755013|C,1.41245477,0.0000049,-0.27765053|C,0.9770 3,-1.20621283,0.25668111|H,1.80427539,0.00008391,-1.2796153|H,1.300760 87,-2.12574129,-0.19876761|H,0.82283525,-1.27821474,1.31736118|C,-0.97 69193,1.20618743,-0.25686829|H,-1.30068024,2.12583025,0.19832917|H,-0. 82266893,1.27792629,-1.3175588|C,-1.41246163,0.00006066,0.27765498|C,- 0.97707514,-1.20616963,-0.25668099|H,-1.8042828,0.00015261,1.27961892| H,-1.30086019,-2.12568088,0.1987654|H,-0.82287762,-1.27819008,-1.31736 36||Version=EM64W-G09RevC.01|State=1-A|HF=-234.5129731|RMSD=4.049e-009 |RMSF=5.385e-003|ZeroPoint=0.143879|Thermal=0.1503058|Dipole=0.0000043 ,0.0000841,-0.0000013|DipoleDeriv=0.1587681,-0.025387,-0.0573311,0.025 5574,0.024693,-0.0932772,0.0125142,0.0394871,0.0862692,0.0816785,-0.10 66138,0.0139057,-0.0622245,-0.079959,0.0339621,0.0392867,0.0530551,0.0 345344,0.0363075,0.0074772,0.0420086,-0.0191557,0.0265582,0.0217548,-0 .0060151,-0.041883,-0.0986193,-0.7063448,-0.0000674,-0.052875,-0.00003 11,0.024173,-0.0000155,-0.2276759,-0.0000531,0.064586,0.1587155,0.0253 979,-0.0573579,-0.0255438,0.024668,0.0932867,0.0124726,-0.0393748,0.08 62923,0.1528181,-0.000003,0.0557275,-0.0000056,0.0332729,0.0000118,0.1 361238,0.0000134,-0.1089411,0.0817076,0.1065908,0.0139191,0.0622042,-0 .0799499,-0.0339897,0.0393066,-0.0530963,0.0344951,0.0363365,-0.007444 4,0.0420038,0.0191658,0.0265527,-0.0217227,-0.0060143,0.0419041,-0.098 6147,0.1587924,0.0253758,-0.0573183,-0.0255603,0.0246878,0.0932826,0.0 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THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD... CHARLES SCHULZ 'PEANUTS' Job cpu time: 0 days 0 hours 6 minutes 50.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 01 14:06:52 2012.