Entering Link 1 = C:\G09W\l1.exe PID= 2500. 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_cyclooptdftfreq.chk --------------------------------------- # freq b3lyp/6-31g(d) 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=1,11=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; -------------- cyclo opt freq -------------- 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: 6-31G(d) (6D, 7F) There are 110 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. 110 basis functions, 208 primitive gaussians, 110 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= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 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) (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=19757421. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541817544 A.U. after 13 cycles Convg = 0.3406D-08 -V/T = 2.0088 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. 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=19463099. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D+02 6.97D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.07D+01 6.35D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 6.48D-02 5.62D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 7.96D-05 1.55D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.24D-08 4.38D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.56D-11 7.87D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.38D-14 2.03D-08. Inverted reduced A of dimension 265 with in-core refinement. Isotropic polarizability for W= 0.000000 67.13 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18073 -10.18071 -10.17631 -10.17567 -10.16897 Alpha occ. eigenvalues -- -10.16842 -0.80736 -0.74324 -0.71517 -0.61985 Alpha occ. eigenvalues -- -0.57899 -0.51662 -0.49070 -0.46345 -0.42390 Alpha occ. eigenvalues -- -0.40333 -0.40156 -0.36370 -0.35183 -0.33967 Alpha occ. eigenvalues -- -0.33770 -0.22351 -0.21710 Alpha virt. eigenvalues -- -0.00166 0.02411 0.09852 0.11367 0.13421 Alpha virt. eigenvalues -- 0.14703 0.14958 0.15640 0.17868 0.20861 Alpha virt. eigenvalues -- 0.21015 0.24407 0.25677 0.29870 0.32883 Alpha virt. eigenvalues -- 0.36941 0.43762 0.46848 0.50452 0.51886 Alpha virt. eigenvalues -- 0.55745 0.57417 0.58056 0.61526 0.63541 Alpha virt. eigenvalues -- 0.64402 0.66058 0.68461 0.68692 0.74351 Alpha virt. eigenvalues -- 0.75705 0.82607 0.86000 0.87129 0.87371 Alpha virt. eigenvalues -- 0.87826 0.89472 0.90260 0.94889 0.96976 Alpha virt. eigenvalues -- 0.97342 1.00163 1.01664 1.07239 1.08591 Alpha virt. eigenvalues -- 1.13589 1.17067 1.25146 1.29588 1.40127 Alpha virt. eigenvalues -- 1.41240 1.49522 1.54274 1.62276 1.62529 Alpha virt. eigenvalues -- 1.74245 1.77857 1.82396 1.94757 1.95041 Alpha virt. eigenvalues -- 1.97555 1.99792 2.01592 2.05913 2.07004 Alpha virt. eigenvalues -- 2.10668 2.15542 2.21654 2.22357 2.26463 Alpha virt. eigenvalues -- 2.29181 2.29619 2.45482 2.55659 2.59659 Alpha virt. eigenvalues -- 2.62023 2.63230 2.69911 2.71690 2.88801 Alpha virt. eigenvalues -- 3.08418 4.14084 4.25035 4.28592 4.30645 Alpha virt. eigenvalues -- 4.44029 4.54840 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097504 0.562276 -0.043313 -0.033889 -0.017237 0.105669 2 C 0.562276 4.780087 0.563021 -0.043308 -0.026829 -0.017238 3 C -0.043313 0.563021 4.780091 0.562285 -0.017254 -0.026842 4 C -0.033889 -0.043308 0.562285 5.097464 0.105691 -0.017260 5 C -0.017237 -0.026829 -0.017254 0.105691 5.025747 0.567337 6 C 0.105669 -0.017238 -0.026842 -0.017260 0.567337 5.025740 7 H -0.062761 0.372360 -0.046974 0.007354 -0.000098 0.000708 8 H 0.007352 -0.046966 0.372369 -0.062768 0.000708 -0.000098 9 H 0.371847 -0.028866 -0.015174 0.006613 -0.007544 -0.015852 10 H 0.364084 -0.027386 0.006048 0.000484 0.001221 -0.006029 11 H 0.000484 0.006050 -0.027385 0.364079 -0.006037 0.001223 12 H 0.006613 -0.015181 -0.028869 0.371860 -0.015863 -0.007555 13 H 0.001053 0.000738 0.000332 -0.010183 0.378488 -0.038683 14 H 0.000816 0.000497 -0.003028 -0.009175 0.384774 -0.034895 15 H -0.010176 0.000332 0.000738 0.001053 -0.038691 0.378499 16 H -0.009169 -0.003028 0.000498 0.000817 -0.034887 0.384782 7 8 9 10 11 12 1 C -0.062761 0.007352 0.371847 0.364084 0.000484 0.006613 2 C 0.372360 -0.046966 -0.028866 -0.027386 0.006050 -0.015181 3 C -0.046974 0.372369 -0.015174 0.006048 -0.027385 -0.028869 4 C 0.007354 -0.062768 0.006613 0.000484 0.364079 0.371860 5 C -0.000098 0.000708 -0.007544 0.001221 -0.006037 -0.015863 6 C 0.000708 -0.000098 -0.015852 -0.006029 0.001223 -0.007555 7 H 0.620901 -0.008773 0.005891 -0.007862 -0.000177 -0.000023 8 H -0.008773 0.620882 -0.000024 -0.000177 -0.007861 0.005892 9 H 0.005891 -0.000024 0.565451 -0.043846 -0.000089 0.005677 10 H -0.007862 -0.000177 -0.043846 0.573262 -0.000010 -0.000089 11 H -0.000177 -0.007861 -0.000089 -0.000010 0.573279 -0.043855 12 H -0.000023 0.005892 0.005677 -0.000089 -0.043855 0.565467 13 H 0.000008 -0.000063 0.000592 -0.000035 0.000419 -0.003354 14 H -0.000010 0.000569 -0.000005 -0.000032 -0.001054 0.001276 15 H -0.000063 0.000008 -0.003354 0.000421 -0.000035 0.000594 16 H 0.000569 -0.000010 0.001274 -0.001054 -0.000032 -0.000005 13 14 15 16 1 C 0.001053 0.000816 -0.010176 -0.009169 2 C 0.000738 0.000497 0.000332 -0.003028 3 C 0.000332 -0.003028 0.000738 0.000498 4 C -0.010183 -0.009175 0.001053 0.000817 5 C 0.378488 0.384774 -0.038691 -0.034887 6 C -0.038683 -0.034895 0.378499 0.384782 7 H 0.000008 -0.000010 -0.000063 0.000569 8 H -0.000063 0.000569 0.000008 -0.000010 9 H 0.000592 -0.000005 -0.003354 0.001274 10 H -0.000035 -0.000032 0.000421 -0.001054 11 H 0.000419 -0.001054 -0.000035 -0.000032 12 H -0.003354 0.001276 0.000594 -0.000005 13 H 0.570760 -0.042906 -0.008888 0.005165 14 H -0.042906 0.553341 0.005167 -0.008613 15 H -0.008888 0.005167 0.570768 -0.042913 16 H 0.005165 -0.008613 -0.042913 0.553312 Mulliken atomic charges: 1 1 C -0.341153 2 C -0.076559 3 C -0.076543 4 C -0.341118 5 C -0.299525 6 C -0.299505 7 H 0.118949 8 H 0.118958 9 H 0.157409 10 H 0.141001 11 H 0.141003 12 H 0.157414 13 H 0.146556 14 H 0.153279 15 H 0.146541 16 H 0.153294 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042744 2 C 0.042391 3 C 0.042415 4 C -0.042702 5 C 0.000310 6 C 0.000330 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.072841 2 C -0.066045 3 C -0.066181 4 C 0.072962 5 C -0.012807 6 C -0.012934 7 H 0.007085 8 H 0.007105 9 H -0.003375 10 H 0.002750 11 H 0.002754 12 H -0.003407 13 H 0.005137 14 H -0.005530 15 H 0.005122 16 H -0.005476 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.072216 2 C -0.058959 3 C -0.059077 4 C 0.072309 5 C -0.013200 6 C -0.013289 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): = 595.0472 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4287 Y= 0.0000 Z= 0.0092 Tot= 0.4288 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6182 YY= -35.6363 ZZ= -36.6162 XY= 0.0029 XZ= 2.5138 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9946 YY= 1.9872 ZZ= 1.0074 XY= 0.0029 XZ= 2.5138 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3859 YYY= -0.0019 ZZZ= 0.1815 XYY= 1.0940 XXY= 0.0035 XXZ= -1.6261 XZZ= 1.0723 YZZ= -0.0004 YYZ= -1.2618 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -407.6335 YYYY= -305.5039 ZZZZ= -101.9433 XXXY= 0.0157 XXXZ= 15.7345 YYYX= 0.0125 YYYZ= -0.0021 ZZZX= 2.6925 ZZZY= -0.0028 XXYY= -117.6980 XXZZ= -79.6123 YYZZ= -70.3737 XXYZ= -0.0036 YYXZ= 4.0581 ZZXY= -0.0006 N-N= 2.275644369105D+02 E-N=-9.975111280130D+02 KE= 2.325065371221D+02 Exact polarizability: 74.002 0.006 77.889 5.958 -0.004 49.492 Approx polarizability: 127.333 0.007 131.370 10.249 -0.008 72.701 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 --- -591.8696 -175.3209 -114.9620 -110.3259 -88.0467 -0.0004 Low frequencies --- -0.0003 0.0004 186.1242 ****** 2 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 -- -591.8685 -144.5762 184.9743 Red. masses -- 7.3309 1.8872 4.6197 Frc consts -- 1.5131 0.0232 0.0931 IR Inten -- 5.8591 0.3903 1.4973 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.11 -0.11 0.04 0.04 0.06 0.26 0.15 -0.09 2 6 0.00 0.06 -0.02 0.00 -0.03 0.04 0.10 0.04 -0.05 3 6 0.00 -0.06 -0.02 0.00 -0.03 -0.04 -0.10 0.04 0.05 4 6 0.34 -0.11 -0.11 -0.04 0.04 -0.06 -0.26 0.15 0.10 5 6 -0.35 0.10 0.12 0.07 -0.01 0.16 0.13 -0.18 -0.08 6 6 -0.35 -0.10 0.12 -0.07 -0.01 -0.16 -0.13 -0.18 0.08 7 1 -0.13 -0.01 0.12 -0.01 -0.09 0.10 0.25 0.01 -0.13 8 1 -0.13 0.01 0.12 0.01 -0.09 -0.10 -0.25 0.01 0.13 9 1 -0.21 -0.06 0.15 0.09 0.12 0.01 -0.03 0.09 0.02 10 1 0.17 0.08 -0.05 0.04 0.03 0.15 0.36 0.15 -0.11 11 1 0.17 -0.08 -0.05 -0.04 0.03 -0.15 -0.36 0.15 0.11 12 1 -0.21 0.06 0.15 -0.09 0.12 -0.01 0.03 0.09 -0.02 13 1 0.16 -0.07 -0.08 0.03 -0.27 0.36 0.08 -0.12 -0.09 14 1 0.18 -0.05 -0.03 0.22 0.24 0.29 0.00 -0.22 -0.08 15 1 0.16 0.07 -0.08 -0.03 -0.27 -0.36 -0.08 -0.12 0.09 16 1 0.18 0.05 -0.03 -0.22 0.24 -0.29 0.00 -0.22 0.08 4 5 6 A A A Frequencies -- 247.3513 359.2642 392.3054 Red. masses -- 2.3813 2.2109 2.4324 Frc consts -- 0.0858 0.1681 0.2206 IR Inten -- 0.0492 0.7671 2.1534 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.14 0.02 0.20 0.02 -0.07 -0.04 0.05 2 6 0.13 0.00 -0.08 -0.09 0.00 -0.05 0.03 -0.05 -0.06 3 6 0.13 0.00 -0.08 -0.09 0.00 -0.05 -0.03 -0.05 0.06 4 6 -0.03 -0.05 0.14 0.02 -0.20 0.02 0.07 -0.04 -0.05 5 6 -0.10 0.00 -0.06 0.08 0.00 -0.01 0.19 0.10 -0.05 6 6 -0.10 0.00 -0.06 0.08 0.00 -0.01 -0.19 0.10 0.05 7 1 0.37 -0.03 -0.22 -0.20 -0.12 0.11 0.20 -0.01 -0.21 8 1 0.37 0.03 -0.22 -0.20 0.12 0.11 -0.20 -0.01 0.21 9 1 -0.14 0.16 0.14 0.02 0.46 -0.08 -0.35 -0.09 0.16 10 1 -0.01 0.04 0.27 0.02 0.16 0.35 0.13 -0.02 -0.07 11 1 -0.01 -0.04 0.27 0.02 -0.16 0.35 -0.13 -0.02 0.07 12 1 -0.14 -0.16 0.14 0.02 -0.46 -0.08 0.35 -0.09 -0.16 13 1 0.05 0.01 -0.16 0.01 0.00 0.04 0.24 0.02 -0.03 14 1 -0.29 0.00 -0.04 0.12 0.01 -0.01 0.32 0.09 -0.07 15 1 0.05 -0.01 -0.16 0.01 0.00 0.04 -0.24 0.02 0.03 16 1 -0.29 0.00 -0.04 0.12 -0.01 -0.01 -0.32 0.09 0.07 7 8 9 A A A Frequencies -- 470.8535 556.1385 578.2674 Red. masses -- 2.6539 1.8547 1.1289 Frc consts -- 0.3467 0.3380 0.2224 IR Inten -- 0.2177 0.1069 0.9765 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.03 -0.08 0.02 -0.05 0.07 0.00 0.00 0.02 2 6 -0.13 -0.01 0.14 0.10 0.10 0.10 0.03 0.00 0.01 3 6 0.13 -0.01 -0.14 -0.10 0.10 -0.10 0.03 0.00 0.01 4 6 -0.07 -0.03 0.08 -0.02 -0.05 -0.07 0.00 0.00 0.02 5 6 0.14 0.05 -0.06 -0.01 -0.01 0.01 -0.04 0.00 -0.05 6 6 -0.14 0.05 0.06 0.01 -0.01 -0.01 -0.04 0.00 -0.05 7 1 -0.38 -0.05 0.34 0.24 0.00 0.06 0.09 0.01 -0.03 8 1 0.38 -0.05 -0.34 -0.24 0.00 -0.06 0.09 -0.01 -0.03 9 1 0.26 -0.17 -0.09 0.05 -0.46 0.22 0.02 0.02 0.00 10 1 -0.06 -0.04 -0.15 -0.09 -0.02 -0.35 -0.01 -0.01 0.05 11 1 0.06 -0.04 0.15 0.09 -0.02 0.35 -0.01 0.01 0.05 12 1 -0.26 -0.17 0.09 -0.05 -0.46 -0.22 0.02 -0.02 0.00 13 1 0.12 0.08 -0.07 -0.05 -0.02 0.04 -0.43 -0.09 0.26 14 1 0.07 0.03 -0.07 0.03 0.00 0.01 0.45 0.09 -0.06 15 1 -0.12 0.08 0.07 0.05 -0.02 -0.04 -0.43 0.09 0.26 16 1 -0.07 0.03 0.07 -0.03 0.00 -0.01 0.45 -0.09 -0.06 10 11 12 A A A Frequencies -- 635.4659 753.4540 786.1891 Red. masses -- 1.3092 1.6714 1.1032 Frc consts -- 0.3115 0.5590 0.4018 IR Inten -- 25.4554 1.8789 0.2526 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.00 0.01 -0.05 -0.01 0.01 0.01 -0.02 2 6 -0.08 0.00 0.05 0.14 0.03 -0.06 0.03 -0.02 0.00 3 6 -0.08 0.00 0.05 -0.14 0.03 0.06 0.03 0.02 0.00 4 6 0.01 -0.06 0.00 -0.01 -0.05 0.01 0.01 -0.01 -0.02 5 6 0.03 -0.01 -0.01 0.05 0.02 -0.02 -0.02 -0.03 0.03 6 6 0.03 0.01 -0.01 -0.05 0.02 0.02 -0.02 0.03 0.03 7 1 0.39 0.04 -0.31 -0.11 -0.02 0.15 -0.01 -0.02 0.03 8 1 0.39 -0.04 -0.31 0.11 -0.02 -0.15 -0.01 0.02 0.03 9 1 -0.16 -0.08 0.11 0.29 0.10 -0.16 0.28 0.13 -0.16 10 1 0.34 0.11 -0.26 -0.45 -0.11 0.29 0.25 0.03 -0.05 11 1 0.34 -0.11 -0.26 0.45 -0.11 -0.29 0.25 -0.03 -0.05 12 1 -0.16 0.08 0.11 -0.29 0.10 0.16 0.27 -0.13 -0.16 13 1 -0.02 0.02 0.00 0.12 0.02 -0.06 -0.37 0.26 0.04 14 1 -0.01 0.00 0.00 0.01 -0.01 -0.03 -0.28 -0.16 -0.01 15 1 -0.02 -0.02 0.00 -0.12 0.02 0.06 -0.37 -0.26 0.04 16 1 -0.01 0.00 0.00 -0.01 -0.01 0.03 -0.28 0.16 -0.01 13 14 15 A A A Frequencies -- 813.9388 865.0200 907.7776 Red. masses -- 1.0344 1.1210 1.2859 Frc consts -- 0.4038 0.4942 0.6243 IR Inten -- 0.0989 12.3891 15.6820 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.03 0.00 0.01 -0.02 0.06 0.05 2 6 0.01 -0.01 0.00 0.02 0.00 -0.01 0.04 0.03 -0.05 3 6 0.01 0.01 0.00 -0.02 0.00 0.01 0.04 -0.03 -0.05 4 6 0.00 0.00 -0.01 0.03 0.00 -0.01 -0.02 -0.06 0.05 5 6 -0.02 -0.02 -0.01 -0.06 0.01 0.02 0.02 0.00 -0.02 6 6 -0.02 0.02 -0.01 0.06 0.01 -0.02 0.02 0.00 -0.02 7 1 -0.03 -0.02 0.03 -0.04 -0.03 0.06 -0.27 -0.13 0.28 8 1 -0.03 0.02 0.03 0.04 -0.03 -0.06 -0.27 0.13 0.28 9 1 0.14 0.05 -0.08 0.28 0.06 -0.12 -0.16 -0.25 0.22 10 1 0.17 0.02 -0.06 0.28 0.04 -0.15 0.10 0.11 -0.38 11 1 0.17 -0.02 -0.06 -0.28 0.04 0.15 0.10 -0.11 -0.38 12 1 0.14 -0.05 -0.08 -0.28 0.06 0.12 -0.16 0.25 0.22 13 1 0.06 -0.37 0.18 0.35 -0.11 -0.15 -0.12 0.05 0.04 14 1 -0.20 0.40 0.26 0.33 -0.13 -0.11 -0.03 0.02 0.00 15 1 0.06 0.37 0.18 -0.35 -0.11 0.15 -0.12 -0.05 0.04 16 1 -0.20 -0.40 0.26 -0.32 -0.12 0.11 -0.03 -0.02 0.00 16 17 18 A A A Frequencies -- 944.1290 947.4657 954.1603 Red. masses -- 1.1794 1.2676 1.3103 Frc consts -- 0.6194 0.6704 0.7029 IR Inten -- 0.3621 2.2177 3.8646 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 -0.02 -0.08 0.03 -0.07 -0.01 0.05 2 6 -0.04 0.00 0.06 -0.01 -0.05 -0.03 0.03 0.01 -0.03 3 6 0.04 0.00 -0.06 -0.01 0.05 -0.03 -0.03 0.01 0.03 4 6 -0.01 -0.01 0.01 -0.02 0.08 0.03 0.07 -0.01 -0.05 5 6 0.01 0.01 0.05 -0.01 0.00 0.00 0.07 -0.02 0.01 6 6 0.00 0.01 -0.05 -0.01 0.00 0.00 -0.07 -0.02 -0.01 7 1 0.34 0.03 -0.23 -0.20 0.03 0.05 -0.07 -0.03 0.07 8 1 -0.33 0.03 0.23 -0.20 -0.03 0.05 0.07 -0.02 -0.07 9 1 0.05 0.03 -0.03 -0.19 0.16 0.00 0.26 0.05 -0.09 10 1 -0.14 -0.03 0.11 0.55 -0.05 0.10 0.33 0.04 -0.16 11 1 0.14 -0.03 -0.11 0.55 0.05 0.11 -0.33 0.04 0.16 12 1 -0.05 0.03 0.03 -0.19 -0.16 0.00 -0.26 0.05 0.09 13 1 0.41 -0.01 -0.20 0.13 -0.03 -0.07 -0.03 0.09 0.00 14 1 -0.28 -0.04 0.06 0.17 -0.07 -0.07 -0.49 0.06 0.13 15 1 -0.41 -0.01 0.20 0.13 0.03 -0.07 0.03 0.09 0.01 16 1 0.28 -0.04 -0.05 0.18 0.07 -0.07 0.48 0.06 -0.13 19 20 21 A A A Frequencies -- 975.6710 977.1799 1101.4898 Red. masses -- 1.1260 1.1867 1.6044 Frc consts -- 0.6315 0.6676 1.1469 IR Inten -- 5.5087 23.8773 0.5226 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 0.06 -0.03 -0.04 -0.03 0.12 0.01 2 6 0.03 -0.01 -0.03 0.00 -0.01 0.02 -0.02 -0.09 -0.06 3 6 -0.03 -0.01 0.03 0.00 0.01 0.01 0.02 -0.09 0.06 4 6 -0.02 0.02 0.00 0.06 0.03 -0.04 0.03 0.12 -0.01 5 6 -0.02 0.01 0.04 0.04 0.00 -0.02 0.00 0.00 0.00 6 6 0.02 0.01 -0.05 0.04 0.00 -0.02 0.00 0.00 0.00 7 1 -0.32 -0.07 0.26 -0.08 0.11 -0.01 0.11 -0.32 0.01 8 1 0.32 -0.08 -0.26 -0.09 -0.10 0.00 -0.11 -0.33 -0.01 9 1 -0.37 -0.10 0.18 -0.46 0.04 0.11 0.24 -0.21 0.04 10 1 -0.02 0.02 -0.05 -0.05 -0.07 0.21 -0.38 0.13 -0.31 11 1 0.01 0.02 0.06 -0.05 0.07 0.21 0.38 0.13 0.31 12 1 0.35 -0.11 -0.18 -0.48 -0.04 0.12 -0.24 -0.21 -0.04 13 1 0.29 -0.03 -0.13 -0.26 0.09 0.11 -0.01 0.01 0.00 14 1 -0.19 -0.02 0.05 -0.27 0.13 0.09 -0.01 0.00 0.00 15 1 -0.31 -0.03 0.14 -0.25 -0.09 0.10 0.01 0.01 0.00 16 1 0.18 -0.03 -0.04 -0.28 -0.12 0.09 0.01 0.00 0.00 22 23 24 A A A Frequencies -- 1114.2612 1238.0708 1278.3551 Red. masses -- 1.6757 1.4195 1.3493 Frc consts -- 1.2258 1.2820 1.2992 IR Inten -- 2.2091 0.0431 0.6088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.05 -0.04 0.01 0.00 0.01 0.06 0.01 0.08 2 6 0.08 0.11 0.06 -0.01 0.00 -0.01 -0.04 -0.02 -0.06 3 6 0.08 -0.11 0.06 0.01 0.00 0.01 0.04 -0.02 0.06 4 6 -0.06 -0.05 -0.04 -0.01 0.00 -0.01 -0.06 0.01 -0.08 5 6 -0.01 -0.01 0.00 0.04 0.00 0.13 -0.01 0.00 -0.01 6 6 -0.01 0.01 0.00 -0.04 0.00 -0.13 0.01 0.00 0.01 7 1 -0.17 0.60 -0.07 -0.04 0.07 -0.04 -0.24 0.47 -0.25 8 1 -0.17 -0.60 -0.07 0.04 0.07 0.04 0.24 0.47 0.24 9 1 -0.10 0.19 -0.09 0.02 -0.04 0.03 0.22 -0.25 0.13 10 1 0.06 0.07 -0.08 0.00 0.00 0.01 -0.04 -0.01 0.04 11 1 0.06 -0.07 -0.08 0.00 0.00 -0.01 0.04 -0.01 -0.04 12 1 -0.10 -0.19 -0.09 -0.02 -0.04 -0.03 -0.22 -0.25 -0.13 13 1 0.06 -0.03 -0.02 -0.15 0.46 -0.06 0.07 -0.08 0.00 14 1 0.04 -0.03 -0.02 0.10 -0.45 -0.15 -0.02 0.06 0.02 15 1 0.06 0.03 -0.02 0.15 0.46 0.06 -0.07 -0.08 0.00 16 1 0.04 0.03 -0.02 -0.10 -0.45 0.15 0.02 0.05 -0.02 25 26 27 A A A Frequencies -- 1279.6744 1337.7512 1441.2534 Red. masses -- 1.6442 1.4966 1.1858 Frc consts -- 1.5864 1.5780 1.4512 IR Inten -- 0.0758 1.8482 0.7103 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.06 -0.06 0.00 -0.06 -0.01 0.01 -0.02 2 6 -0.04 0.02 -0.05 0.05 0.02 0.06 -0.04 0.05 -0.05 3 6 -0.04 -0.02 -0.05 0.05 -0.02 0.06 0.04 0.05 0.05 4 6 0.02 0.02 0.06 -0.06 0.00 -0.06 0.01 0.01 0.02 5 6 0.02 0.14 0.00 -0.01 0.10 0.00 0.00 0.00 0.00 6 6 0.02 -0.14 0.00 -0.01 -0.10 0.00 0.00 0.00 0.00 7 1 -0.12 0.27 -0.17 0.20 -0.35 0.20 0.09 -0.27 0.07 8 1 -0.12 -0.27 -0.17 0.20 0.35 0.20 -0.09 -0.27 -0.07 9 1 0.26 -0.14 0.03 -0.16 0.25 -0.13 0.11 -0.39 0.11 10 1 0.06 -0.02 0.04 0.04 0.02 -0.09 0.21 -0.04 0.42 11 1 0.06 0.02 0.04 0.04 -0.02 -0.09 -0.21 -0.04 -0.42 12 1 0.26 0.14 0.03 -0.16 -0.25 -0.13 -0.11 -0.39 -0.11 13 1 -0.06 0.35 -0.08 0.04 0.25 -0.12 0.01 0.00 0.00 14 1 0.02 0.35 0.10 0.09 0.26 0.07 0.01 0.00 0.00 15 1 -0.06 -0.35 -0.08 0.04 -0.25 -0.12 -0.01 0.00 0.00 16 1 0.02 -0.35 0.10 0.09 -0.26 0.07 -0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1475.2141 1515.7212 1566.9555 Red. masses -- 1.1065 1.4542 1.6314 Frc consts -- 1.4188 1.9684 2.3601 IR Inten -- 1.3226 7.0973 2.0481 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.01 -0.05 0.02 -0.04 0.04 2 6 0.00 0.00 0.00 0.00 0.12 0.00 -0.02 0.06 -0.02 3 6 0.00 0.00 0.00 0.00 -0.12 0.00 -0.02 -0.06 -0.02 4 6 0.00 0.00 0.00 -0.04 -0.01 -0.05 0.02 0.04 0.04 5 6 0.01 0.07 0.00 0.01 0.02 0.00 0.03 0.14 -0.01 6 6 -0.01 0.07 0.00 0.01 -0.02 0.00 0.03 -0.14 -0.01 7 1 0.00 -0.01 0.00 0.11 -0.14 0.11 0.05 -0.05 0.01 8 1 0.00 -0.01 0.00 0.11 0.14 0.11 0.05 0.05 0.01 9 1 -0.01 0.00 0.00 0.09 -0.37 0.07 0.00 0.24 -0.07 10 1 0.00 0.00 0.00 0.26 -0.03 0.44 -0.05 -0.02 -0.18 11 1 0.00 0.00 0.00 0.26 0.03 0.44 -0.05 0.02 -0.18 12 1 0.01 0.00 0.00 0.09 0.37 0.07 0.00 -0.24 -0.07 13 1 -0.02 -0.38 0.31 -0.01 -0.07 0.07 -0.03 -0.29 0.32 14 1 -0.20 -0.40 -0.23 -0.06 -0.07 -0.05 -0.22 -0.29 -0.23 15 1 0.02 -0.38 -0.31 -0.01 0.07 0.07 -0.03 0.29 0.32 16 1 0.20 -0.40 0.23 -0.06 0.07 -0.05 -0.22 0.29 -0.23 31 32 33 A A A Frequencies -- 1640.2598 1643.8642 3277.3343 Red. masses -- 3.0264 3.8528 1.0536 Frc consts -- 4.7974 6.1341 6.6673 IR Inten -- 0.4637 1.2641 5.5402 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.11 0.12 0.08 -0.11 0.08 0.01 -0.01 0.01 2 6 -0.14 0.12 -0.13 -0.09 0.25 -0.07 0.00 0.00 0.00 3 6 0.14 0.12 0.13 -0.09 -0.25 -0.07 0.00 0.00 0.00 4 6 -0.12 -0.11 -0.12 0.08 0.12 0.09 -0.01 -0.01 -0.01 5 6 -0.01 0.00 0.00 0.01 -0.17 0.00 0.02 0.04 0.01 6 6 0.01 0.00 0.00 0.01 0.17 0.00 -0.02 0.04 -0.01 7 1 0.08 -0.39 0.03 0.12 -0.16 0.06 -0.04 -0.04 -0.06 8 1 -0.08 -0.38 -0.03 0.12 0.17 0.06 0.04 -0.04 0.06 9 1 -0.03 0.36 0.00 -0.03 0.37 -0.07 -0.04 -0.05 -0.12 10 1 -0.14 -0.10 -0.31 -0.04 -0.10 -0.18 -0.01 0.17 0.02 11 1 0.14 -0.10 0.30 -0.04 0.10 -0.19 0.01 0.17 -0.02 12 1 0.03 0.35 0.00 -0.04 -0.38 -0.07 0.04 -0.05 0.12 13 1 0.02 0.00 -0.01 -0.06 0.15 -0.19 -0.26 -0.27 -0.42 14 1 0.01 0.00 0.00 0.08 0.16 0.19 0.05 -0.18 0.32 15 1 -0.02 0.00 0.01 -0.06 -0.15 -0.19 0.25 -0.27 0.40 16 1 -0.01 0.00 0.00 0.08 -0.16 0.19 -0.04 -0.17 -0.31 34 35 36 A A A Frequencies -- 3283.8820 3284.3439 3291.4061 Red. masses -- 1.0593 1.0647 1.0643 Frc consts -- 6.7304 6.7665 6.7933 IR Inten -- 12.2766 5.1308 7.8997 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.03 -0.01 0.03 -0.01 0.00 0.01 -0.01 2 6 0.01 0.01 0.01 -0.02 -0.02 -0.02 0.00 0.00 0.00 3 6 0.00 -0.01 0.01 0.02 -0.02 0.02 0.00 0.00 0.00 4 6 0.01 0.03 0.02 0.01 0.03 0.02 0.00 -0.01 -0.01 5 6 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.02 -0.04 -0.01 6 6 0.00 0.01 0.00 -0.01 0.01 0.00 -0.02 0.05 -0.01 7 1 -0.11 -0.10 -0.16 0.20 0.19 0.29 0.03 0.03 0.05 8 1 -0.07 0.07 -0.11 -0.22 0.20 -0.31 0.02 -0.02 0.04 9 1 -0.12 -0.16 -0.37 0.07 0.09 0.21 0.02 0.03 0.08 10 1 -0.04 0.56 0.07 0.03 -0.39 -0.05 0.01 -0.15 -0.02 11 1 -0.03 -0.48 0.06 -0.03 -0.48 0.06 0.01 0.15 -0.02 12 1 -0.11 0.14 -0.32 -0.09 0.12 -0.27 0.03 -0.03 0.08 13 1 0.07 0.08 0.12 -0.08 -0.09 -0.13 0.25 0.27 0.40 14 1 -0.01 0.05 -0.09 0.02 -0.06 0.11 -0.05 0.19 -0.34 15 1 0.06 -0.07 0.10 0.09 -0.09 0.14 0.26 -0.27 0.42 16 1 -0.01 -0.04 -0.08 -0.02 -0.07 -0.12 -0.05 -0.19 -0.35 37 38 39 A A A Frequencies -- 3293.6290 3310.1651 3363.3878 Red. masses -- 1.0802 1.0929 1.1133 Frc consts -- 6.9038 7.0552 7.4199 IR Inten -- 22.3176 19.4173 0.4064 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.02 0.01 0.00 0.01 0.00 -0.02 -0.01 2 6 -0.03 -0.02 -0.04 -0.03 -0.03 -0.04 0.00 0.00 0.00 3 6 0.03 -0.02 0.04 -0.03 0.03 -0.04 0.00 0.00 0.00 4 6 -0.01 -0.02 -0.02 0.01 0.00 0.01 0.00 -0.02 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.06 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.06 7 1 0.28 0.26 0.40 0.34 0.32 0.49 0.01 0.01 0.02 8 1 -0.28 0.26 -0.40 0.34 -0.32 0.49 -0.01 0.01 -0.02 9 1 -0.09 -0.11 -0.27 -0.06 -0.07 -0.17 0.05 0.06 0.16 10 1 -0.02 0.30 0.04 -0.01 0.10 0.01 -0.01 0.14 0.01 11 1 0.02 0.30 -0.04 -0.01 -0.10 0.01 0.01 0.14 -0.01 12 1 0.09 -0.11 0.27 -0.06 0.07 -0.17 -0.05 0.06 -0.16 13 1 0.03 0.03 0.04 0.00 0.00 -0.01 0.17 0.18 0.26 14 1 -0.01 0.02 -0.04 0.00 -0.01 0.01 0.06 -0.29 0.49 15 1 -0.03 0.03 -0.05 0.00 0.00 -0.01 -0.16 0.18 -0.25 16 1 0.01 0.03 0.05 0.00 0.01 0.01 -0.06 -0.28 -0.48 40 41 42 A A A Frequencies -- 3369.1143 3371.6395 3386.5818 Red. masses -- 1.1142 1.1139 1.1160 Frc consts -- 7.4518 7.4609 7.5408 IR Inten -- 8.3072 15.5173 20.0185 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.05 -0.01 -0.05 -0.04 0.00 0.01 0.01 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.05 -0.04 0.01 -0.05 0.04 0.00 -0.01 0.01 5 6 0.00 0.00 0.01 0.01 0.00 0.02 0.02 -0.01 0.07 6 6 0.00 0.00 0.01 -0.01 0.00 -0.02 0.02 0.01 0.07 7 1 0.05 0.04 0.07 0.04 0.03 0.05 0.00 0.00 -0.01 8 1 0.04 -0.04 0.06 -0.04 0.04 -0.05 0.00 0.00 -0.01 9 1 0.17 0.19 0.50 0.15 0.18 0.46 -0.02 -0.02 -0.06 10 1 -0.03 0.43 0.04 -0.03 0.38 0.04 0.00 -0.05 0.00 11 1 -0.03 -0.41 0.04 0.03 0.40 -0.04 0.00 0.05 0.00 12 1 0.16 -0.18 0.47 -0.16 0.19 -0.49 -0.02 0.02 -0.06 13 1 -0.02 -0.02 -0.02 -0.07 -0.07 -0.10 -0.18 -0.20 -0.29 14 1 -0.01 0.04 -0.07 -0.02 0.09 -0.16 -0.06 0.29 -0.49 15 1 -0.01 0.01 -0.02 0.06 -0.07 0.10 -0.19 0.20 -0.29 16 1 -0.01 -0.04 -0.06 0.02 0.09 0.16 -0.06 -0.29 -0.50 ------------------- - 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 2 imaginary frequencies ignored. Zero-point vibrational energy 372122.1 (Joules/Mol) 88.93932 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 266.14 355.88 516.90 564.44 677.45 (Kelvin) 800.16 832.00 914.29 1084.05 1131.15 1171.07 1244.57 1306.09 1358.39 1363.19 1372.82 1403.77 1405.94 1584.80 1603.17 1781.31 1839.27 1841.16 1924.72 2073.64 2122.50 2180.78 2254.50 2359.97 2365.15 4715.35 4724.77 4725.43 4735.59 4738.79 4762.58 4839.16 4847.40 4851.03 4872.53 Zero-point correction= 0.141734 (Hartree/Particle) Thermal correction to Energy= 0.147757 Thermal correction to Enthalpy= 0.148701 Thermal correction to Gibbs Free Energy= 0.112699 Sum of electronic and zero-point Energies= -234.400084 Sum of electronic and thermal Energies= -234.394061 Sum of electronic and thermal Enthalpies= -234.393116 Sum of electronic and thermal Free Energies= -234.429118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.719 23.869 75.772 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 90.941 17.908 10.102 Vibration 1 0.631 1.860 2.278 Vibration 2 0.661 1.767 1.749 Vibration 3 0.734 1.556 1.125 Vibration 4 0.760 1.487 0.991 Vibration 5 0.828 1.315 0.735 Vibration 6 0.912 1.126 0.532 Vibration 7 0.935 1.078 0.489 Q Log10(Q) Ln(Q) Total Bot 0.145193D-51 -51.838055 -119.361533 Total V=0 0.226382D+14 13.354842 30.750661 Vib (Bot) 0.352587D-64 -64.452733 -148.407903 Vib (Bot) 1 0.108394D+01 0.035007 0.080606 Vib (Bot) 2 0.790033D+00 -0.102355 -0.235681 Vib (Bot) 3 0.510433D+00 -0.292061 -0.672495 Vib (Bot) 4 0.456875D+00 -0.340203 -0.783346 Vib (Bot) 5 0.357973D+00 -0.446150 -1.027297 Vib (Bot) 6 0.280517D+00 -0.552041 -1.271120 Vib (Bot) 7 0.263972D+00 -0.578442 -1.331912 Vib (V=0) 0.549749D+01 0.740164 1.704291 Vib (V=0) 1 0.169371D+01 0.228838 0.526919 Vib (V=0) 2 0.143496D+01 0.156840 0.361137 Vib (V=0) 3 0.121452D+01 0.084405 0.194351 Vib (V=0) 4 0.117730D+01 0.070887 0.163223 Vib (V=0) 5 0.111493D+01 0.047249 0.108796 Vib (V=0) 6 0.107331D+01 0.030727 0.070752 Vib (V=0) 7 0.106540D+01 0.027514 0.063354 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 0.010786611 -0.003357723 -0.000893705 2 6 -0.008110844 0.006045331 -0.001481912 3 6 -0.008148944 -0.006049037 -0.001459599 4 6 0.010825796 0.003400804 -0.000888518 5 6 -0.004920835 0.008312176 0.003224269 6 6 -0.004933316 -0.008307924 0.003231091 7 1 -0.005173755 -0.004837438 -0.007569061 8 1 -0.005165505 0.004830487 -0.007572938 9 1 0.001763738 0.002541967 0.009260653 10 1 -0.000087641 -0.009515258 0.000142680 11 1 -0.000084862 0.009515825 0.000139130 12 1 0.001769335 -0.002558291 0.009277328 13 1 0.005447105 0.004622737 0.005794392 14 1 0.000285563 0.004965474 -0.008498877 15 1 0.005460674 -0.004643430 0.005820254 16 1 0.000286880 -0.004965700 -0.008525187 ------------------------------------------------------------------- Cartesian Forces: Max 0.010825796 RMS 0.005821009 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 --- -0.13541 -0.00141 0.00501 0.00529 0.00935 Eigenvalues --- 0.01311 0.01890 0.01934 0.02432 0.02624 Eigenvalues --- 0.02756 0.03222 0.03297 0.03845 0.05005 Eigenvalues --- 0.05526 0.06563 0.07296 0.07699 0.08487 Eigenvalues --- 0.11548 0.12319 0.13526 0.14032 0.14121 Eigenvalues --- 0.15468 0.17245 0.21709 0.27229 0.32530 Eigenvalues --- 0.42726 0.56829 0.61832 0.77929 0.84114 Eigenvalues --- 0.96211 0.96936 1.06610 1.13571 1.14958 Eigenvalues --- 1.32130 1.35253 Eigenvalue 1 is -1.35D-01 should be greater than 0.000000 Eigenvector: X6 X5 X4 X1 Z5 1 0.46127 0.46124 -0.41912 -0.41911 -0.15758 Z6 Z4 Z1 Y5 Y6 1 -0.15748 0.14675 0.14659 -0.12504 0.12456 Eigenvalue 2 is -1.41D-03 should be greater than 0.000000 Eigenvector: Z15 Z13 Z16 Z14 Y15 1 0.34446 -0.34435 0.27641 -0.27626 0.26150 Y13 Y16 Y14 X14 X16 1 0.26129 -0.21965 -0.21935 -0.21742 0.21737 Quadratic step=3.177D-01 exceeds max=3.000D-01 adjusted using Lamda=-7.812D-04. Angle between NR and scaled steps= 3.37 degrees. Angle between quadratic step and forces= 50.95 degrees. Linear search not attempted -- first point. TrRot= -0.001367 -0.000003 -0.001224 -0.001378 -0.000316 0.001373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.80995 0.01079 0.00000 0.06641 0.06475 -0.74520 Y1 -2.66846 -0.00336 0.00000 -0.01776 -0.01776 -2.68622 Z1 0.93299 -0.00089 0.00000 -0.03949 -0.04094 0.89204 X2 -2.44631 -0.00811 0.00000 -0.04947 -0.05067 -2.49698 Y2 -1.31578 0.00605 0.00000 0.00591 0.00592 -1.30986 Z2 -0.54883 -0.00148 0.00000 0.00257 0.00056 -0.54827 X3 -2.44459 -0.00815 0.00000 -0.04969 -0.05088 -2.49547 Y3 1.31863 -0.00605 0.00000 -0.00589 -0.00589 1.31275 Z3 -0.54878 -0.00146 0.00000 0.00274 0.00073 -0.54805 X4 -0.80659 0.01083 0.00000 0.06617 0.06453 -0.74206 Y4 2.66878 0.00340 0.00000 0.01808 0.01808 2.68686 Z4 0.93340 -0.00089 0.00000 -0.03952 -0.04098 0.89242 X5 2.89127 -0.00492 0.00000 -0.02420 -0.02543 2.86583 Y5 1.29880 0.00831 0.00000 0.03760 0.03759 1.33638 Z5 -0.43536 0.00322 0.00000 0.03064 0.03032 -0.40504 X6 2.89002 -0.00493 0.00000 -0.02443 -0.02567 2.86435 Y6 -1.30153 -0.00831 0.00000 -0.03799 -0.03800 -1.33953 Z6 -0.43508 0.00323 0.00000 0.03034 0.03002 -0.40507 X7 -3.45902 -0.00517 0.00000 -0.09045 -0.09119 -3.55021 Y7 -2.27692 -0.00484 0.00000 -0.01248 -0.01246 -2.28938 Z7 -2.02308 -0.00757 0.00000 0.00537 0.00302 -2.02005 X8 -3.45614 -0.00517 0.00000 -0.09072 -0.09144 -3.54757 Y8 2.28148 0.00483 0.00000 0.01224 0.01225 2.29373 Z8 -2.02271 -0.00757 0.00000 0.00539 0.00305 -2.01966 X9 -0.23424 0.00176 0.00000 -0.00531 -0.00756 -0.24180 Y9 -1.97257 0.00254 0.00000 -0.05043 -0.05043 -2.02300 Z9 2.74380 0.00926 0.00000 0.02335 0.02206 2.76586 X10 -0.67675 -0.00009 0.00000 -0.05175 -0.05337 -0.73012 Y10 -4.68279 -0.00952 0.00000 -0.05872 -0.05872 -4.74150 Z10 0.71844 0.00014 0.00000 -0.00249 -0.00395 0.71450 X11 -0.67076 -0.00008 0.00000 -0.05233 -0.05390 -0.72466 Y11 4.68302 0.00952 0.00000 0.05915 0.05915 4.74217 Z11 0.71964 0.00014 0.00000 -0.00300 -0.00445 0.71519 X12 -0.23197 0.00177 0.00000 -0.00513 -0.00736 -0.23933 Y12 1.97169 -0.00256 0.00000 0.05110 0.05110 2.02280 Z12 2.74405 0.00928 0.00000 0.02336 0.02206 2.76612 X13 3.85211 0.00545 0.00000 0.07197 0.07028 3.92238 Y13 2.30543 0.00462 0.00000 0.02045 0.02043 2.32586 Z13 1.04150 0.00579 0.00000 0.01506 0.01507 1.05657 X14 2.69330 0.00029 0.00000 0.09453 0.09386 2.78717 Y14 2.30937 0.00497 0.00000 0.01905 0.01904 2.32841 Z14 -2.17730 -0.00850 0.00000 -0.02472 -0.02506 -2.20236 X15 3.84940 0.00546 0.00000 0.07204 0.07033 3.91974 Y15 -2.30875 -0.00464 0.00000 -0.02144 -0.02145 -2.33020 Z15 1.04220 0.00582 0.00000 0.01436 0.01437 1.05657 X16 2.69093 0.00029 0.00000 0.09441 0.09372 2.78465 Y16 -2.31259 -0.00497 0.00000 -0.01884 -0.01885 -2.33144 Z16 -2.17654 -0.00853 0.00000 -0.02554 -0.02588 -2.20242 Item Value Threshold Converged? Maximum Force 0.010826 0.000450 NO RMS Force 0.005821 0.000300 NO Maximum Displacement 0.093863 0.001800 NO RMS Displacement 0.043385 0.001200 NO Predicted change in Energy=-5.652925D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP71|Freq|RB3LYP|6-31G(d)|C6H10|RL1210|15-Mar-2013|0||# freq b3lyp/6-31g(d) geom=connectivity||cyclo opt freq||0,1|C,-0.42860 7,-1.412088,0.493716|C,-1.294531,-0.696281,-0.290429|C,-1.293619,0.697 79,-0.290403|C,-0.426829,1.412257,0.493936|C,1.529992,0.687293,-0.2303 83|C,1.529334,-0.68874,-0.230237|H,-1.830434,-1.204894,-1.070566|H,-1. 828908,1.207308,-1.070372|H,-0.123953,-1.043839,1.451959|H,-0.358122,- 2.478024,0.380183|H,-0.354951,2.478146,0.380817|H,-0.122752,1.043374,1 .45209|H,2.038447,1.219979,0.551137|H,1.425235,1.222067,-1.152179|H,2. 037016,-1.221736,0.55151|H,1.423979,-1.223768,-1.151776||Version=EM64W -G09RevC.01|State=1-A|HF=-234.5418175|RMSD=3.406e-009|RMSF=5.821e-003| 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File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 16:50:47 2013.