Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 752. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Oct-2013 ****************************************** %chk=H:\3rdyearlab\physical\OPTIMISATION 1 5 HEXADIENE ANTI Ci R 631g ALIX.chk Default route: MaxDisk=10GB --------------------------------------- # 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=-5,140=1/1,2,3; 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; --------- Frequency --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.00171 0.11816 -0.20046 H -3.05133 1.13447 -0.58717 H -3.91895 -0.46304 -0.24649 C -1.87547 -0.38324 0.30787 H -1.87482 -1.40885 0.68245 C -0.56355 0.34651 0.40192 H -0.68684 1.37876 0.04868 H -0.24714 0.40883 1.45331 C 0.56355 -0.34651 -0.40192 H 0.68684 -1.37876 -0.04868 H 0.24714 -0.40883 -1.45331 C 1.87547 0.38324 -0.30787 H 1.87482 1.40885 -0.68245 C 3.00171 -0.11816 0.20046 H 3.91895 0.46304 0.24649 H 3.05133 -1.13447 0.58717 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 -3.001714 0.118164 -0.200458 2 1 0 -3.051331 1.134471 -0.587170 3 1 0 -3.918947 -0.463042 -0.246493 4 6 0 -1.875470 -0.383237 0.307865 5 1 0 -1.874818 -1.408845 0.682447 6 6 0 -0.563545 0.346511 0.401923 7 1 0 -0.686843 1.378756 0.048677 8 1 0 -0.247135 0.408825 1.453311 9 6 0 0.563545 -0.346511 -0.401923 10 1 0 0.686843 -1.378756 -0.048677 11 1 0 0.247135 -0.408825 -1.453311 12 6 0 1.875470 0.383237 -0.307865 13 1 0 1.874818 1.408845 -0.682447 14 6 0 3.001714 -0.118164 0.200458 15 1 0 3.918947 0.463042 0.246493 16 1 0 3.051331 -1.134471 0.587170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088526 0.000000 3 H 1.086847 1.849558 0.000000 4 C 1.333499 2.118295 2.118839 0.000000 5 H 2.093125 3.076454 2.436378 1.091872 0.000000 6 C 2.521839 2.790746 3.512057 1.504170 2.208938 7 H 2.647600 2.460646 3.731734 2.141175 3.095750 8 H 3.226010 3.543112 4.139044 2.142635 2.558810 9 C 3.601053 3.910876 4.486700 2.540461 2.872286 10 H 3.983624 4.536544 4.700103 2.771936 2.664124 11 H 3.521701 3.743239 4.337694 2.758233 3.172410 12 C 4.885563 4.991566 5.856212 3.877648 4.272814 13 H 5.067419 4.934704 6.104239 4.272814 4.884883 14 C 6.021439 6.231276 6.943649 4.885563 5.067419 15 H 6.943649 7.051992 7.907797 5.856212 6.104239 16 H 6.231276 6.615864 7.051992 4.991566 4.934704 6 7 8 9 10 6 C 0.000000 7 H 1.097959 0.000000 8 H 1.099734 1.762698 0.000000 9 C 1.548154 2.177856 2.160932 0.000000 10 H 2.177856 3.082266 2.514703 1.097959 0.000000 11 H 2.160932 2.514703 3.059625 1.099734 1.762698 12 C 2.540461 2.771936 2.758233 1.504170 2.141175 13 H 2.872286 2.664124 3.172410 2.208938 3.095750 14 C 3.601053 3.983624 3.521701 2.521839 2.647600 15 H 4.486700 4.700103 4.337694 3.512057 3.731734 16 H 3.910876 4.536544 3.743239 2.790746 2.460646 11 12 13 14 15 11 H 0.000000 12 C 2.142635 0.000000 13 H 2.558810 1.091872 0.000000 14 C 3.226010 1.333499 2.093125 0.000000 15 H 4.139044 2.118839 2.436378 1.086847 0.000000 16 H 3.543112 2.118295 3.076454 1.088526 1.849558 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001714 0.118164 -0.200458 2 1 0 -3.051331 1.134471 -0.587170 3 1 0 -3.918947 -0.463042 -0.246493 4 6 0 -1.875470 -0.383237 0.307865 5 1 0 -1.874818 -1.408845 0.682447 6 6 0 -0.563545 0.346511 0.401923 7 1 0 -0.686843 1.378756 0.048677 8 1 0 -0.247135 0.408825 1.453311 9 6 0 0.563545 -0.346511 -0.401923 10 1 0 0.686843 -1.378756 -0.048677 11 1 0 0.247135 -0.408825 -1.453311 12 6 0 1.875470 0.383237 -0.307865 13 1 0 1.874818 1.408845 -0.682447 14 6 0 3.001714 -0.118164 0.200458 15 1 0 3.918947 0.463042 0.246493 16 1 0 3.051331 -1.134471 0.587170 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2990234 1.3342343 1.3137107 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4754118760 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611721538 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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 symmetry-blocked form, NReq=27978248. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 7.68D+01 5.73D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 1.24D+01 8.88D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 8.13D-01 1.68D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.67D-03 1.15D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.24D-05 7.84D-04. 19 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.52D-08 2.91D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 7.02D-11 9.52D-07. 3 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 9.12D-14 4.27D-08. InvSVY: IOpt=1 It= 1 EMax= 4.89D-15 Solved reduced A of dimension 160 with 27 vectors. Isotropic polarizability for W= 0.000000 63.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18737 -10.18722 -10.18699 -10.18695 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80864 -0.76793 -0.70915 -0.63051 Alpha occ. eigenvalues -- -0.55586 -0.54726 -0.47479 -0.45812 -0.43918 Alpha occ. eigenvalues -- -0.40110 -0.39953 -0.38018 -0.35057 -0.33832 Alpha occ. eigenvalues -- -0.32901 -0.25907 -0.24666 Alpha virt. eigenvalues -- 0.02001 0.02735 0.11000 0.11366 0.12807 Alpha virt. eigenvalues -- 0.14707 0.15077 0.15790 0.18784 0.18828 Alpha virt. eigenvalues -- 0.19137 0.20597 0.24364 0.29684 0.31246 Alpha virt. eigenvalues -- 0.37526 0.37738 0.48793 0.51654 0.53038 Alpha virt. eigenvalues -- 0.53186 0.54837 0.58053 0.60550 0.60774 Alpha virt. eigenvalues -- 0.65091 0.66980 0.67846 0.68783 0.70380 Alpha virt. eigenvalues -- 0.74660 0.76272 0.79383 0.83502 0.84894 Alpha virt. eigenvalues -- 0.86697 0.87545 0.90051 0.90135 0.93155 Alpha virt. eigenvalues -- 0.93337 0.95932 0.96571 0.99391 1.10447 Alpha virt. eigenvalues -- 1.17494 1.18885 1.30439 1.30910 1.33651 Alpha virt. eigenvalues -- 1.37833 1.47349 1.48778 1.60969 1.62211 Alpha virt. eigenvalues -- 1.67706 1.71125 1.75452 1.85542 1.90217 Alpha virt. eigenvalues -- 1.91166 1.94117 1.98908 1.99912 2.01715 Alpha virt. eigenvalues -- 2.08914 2.13619 2.20157 2.23341 2.25385 Alpha virt. eigenvalues -- 2.34877 2.35735 2.41847 2.46340 2.51978 Alpha virt. eigenvalues -- 2.59856 2.61669 2.78503 2.78799 2.85133 Alpha virt. eigenvalues -- 2.93659 4.10562 4.12822 4.18615 4.32118 Alpha virt. eigenvalues -- 4.39373 4.51487 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007115 0.368711 0.365366 0.684998 -0.047487 -0.032338 2 H 0.368711 0.574884 -0.043782 -0.035250 0.006120 -0.012401 3 H 0.365366 -0.043782 0.568452 -0.024679 -0.008209 0.004904 4 C 0.684998 -0.035250 -0.024679 4.770226 0.367099 0.388391 5 H -0.047487 0.006120 -0.008209 0.367099 0.610209 -0.056944 6 C -0.032338 -0.012401 0.004904 0.388391 -0.056944 5.054582 7 H -0.006758 0.007078 0.000054 -0.037918 0.005400 0.367802 8 H 0.000791 0.000155 -0.000207 -0.032431 -0.001935 0.363132 9 C -0.001566 0.000190 -0.000103 -0.041004 -0.002125 0.351874 10 H 0.000083 0.000019 0.000005 -0.002068 0.004056 -0.038454 11 H 0.001635 0.000065 -0.000050 0.000503 -0.000168 -0.043990 12 C -0.000046 -0.000007 0.000002 0.003953 0.000031 -0.041004 13 H 0.000000 0.000000 0.000000 0.000031 0.000006 -0.002125 14 C -0.000001 0.000000 0.000000 -0.000046 0.000000 -0.001566 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 16 H 0.000000 0.000000 0.000000 -0.000007 0.000000 0.000190 7 8 9 10 11 12 1 C -0.006758 0.000791 -0.001566 0.000083 0.001635 -0.000046 2 H 0.007078 0.000155 0.000190 0.000019 0.000065 -0.000007 3 H 0.000054 -0.000207 -0.000103 0.000005 -0.000050 0.000002 4 C -0.037918 -0.032431 -0.041004 -0.002068 0.000503 0.003953 5 H 0.005400 -0.001935 -0.002125 0.004056 -0.000168 0.000031 6 C 0.367802 0.363132 0.351874 -0.038454 -0.043990 -0.041004 7 H 0.597649 -0.035486 -0.038454 0.005347 -0.004588 -0.002068 8 H -0.035486 0.596214 -0.043990 -0.004588 0.006296 0.000503 9 C -0.038454 -0.043990 5.054582 0.367802 0.363132 0.388391 10 H 0.005347 -0.004588 0.367802 0.597649 -0.035486 -0.037918 11 H -0.004588 0.006296 0.363132 -0.035486 0.596214 -0.032431 12 C -0.002068 0.000503 0.388391 -0.037918 -0.032431 4.770226 13 H 0.004056 -0.000168 -0.056944 0.005400 -0.001935 0.367099 14 C 0.000083 0.001635 -0.032338 -0.006758 0.000791 0.684998 15 H 0.000005 -0.000050 0.004904 0.000054 -0.000207 -0.024679 16 H 0.000019 0.000065 -0.012401 0.007078 0.000155 -0.035250 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000031 -0.000046 0.000002 -0.000007 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002125 -0.001566 -0.000103 0.000190 7 H 0.004056 0.000083 0.000005 0.000019 8 H -0.000168 0.001635 -0.000050 0.000065 9 C -0.056944 -0.032338 0.004904 -0.012401 10 H 0.005400 -0.006758 0.000054 0.007078 11 H -0.001935 0.000791 -0.000207 0.000155 12 C 0.367099 0.684998 -0.024679 -0.035250 13 H 0.610209 -0.047487 -0.008209 0.006120 14 C -0.047487 5.007115 0.365366 0.368711 15 H -0.008209 0.365366 0.568452 -0.043782 16 H 0.006120 0.368711 -0.043782 0.574884 Mulliken charges: 1 1 C -0.340505 2 H 0.134218 3 H 0.138246 4 C -0.041799 5 H 0.123946 6 C -0.301948 7 H 0.137778 8 H 0.150065 9 C -0.301948 10 H 0.137778 11 H 0.150065 12 C -0.041799 13 H 0.123946 14 C -0.340505 15 H 0.138246 16 H 0.134218 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.068041 4 C 0.082147 6 C -0.014106 9 C -0.014106 12 C 0.082147 14 C -0.068041 APT charges: 1 1 C -0.106826 2 H 0.017964 3 H 0.013790 4 C 0.069924 5 H -0.013622 6 C 0.103823 7 H -0.041207 8 H -0.043847 9 C 0.103823 10 H -0.041207 11 H -0.043847 12 C 0.069924 13 H -0.013622 14 C -0.106826 15 H 0.013790 16 H 0.017964 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.075072 4 C 0.056303 6 C 0.018769 9 C 0.018769 12 C 0.056303 14 C -0.075072 Electronic spatial extent (au): = 926.5819 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3893 YY= -36.4834 ZZ= -39.8471 XY= 0.4730 XZ= 1.0510 YZ= -1.7166 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1494 YY= 1.7565 ZZ= -1.6072 XY= 0.4730 XZ= 1.0510 YZ= -1.7166 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.4360 YYYY= -101.5314 ZZZZ= -85.4481 XXXY= 11.5457 XXXZ= 24.2115 YYYX= -5.2198 YYYZ= -0.2587 ZZZX= 0.4777 ZZZY= 3.5899 XXYY= -189.6299 XXZZ= -213.2654 YYZZ= -32.0245 XXYZ= -8.3227 YYXZ= 0.7131 ZZXY= -2.1091 N-N= 2.114754118760D+02 E-N=-9.649171018255D+02 KE= 2.322229973281D+02 Symmetry AG KE= 1.176806870050D+02 Symmetry AU KE= 1.145423103231D+02 Exact polarizability: 93.332 -3.938 55.130 11.971 -7.937 41.425 Approx polarizability: 117.637 -11.855 79.948 22.063 -14.509 61.484 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.1181 0.0010 0.0014 0.0015 6.9408 22.0557 Low frequencies --- 76.6392 83.5568 122.5615 Diagonal vibrational polarizability: 1.5879227 1.2128722 3.4982810 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 AU AU AG Frequencies -- 76.6392 83.5568 122.5324 Red. masses -- 2.8037 2.6140 2.4830 Frc consts -- 0.0097 0.0108 0.0220 IR Inten -- 0.0296 0.1100 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.21 0.03 0.17 -0.05 0.13 -0.02 -0.10 2 1 -0.13 0.14 0.41 0.17 0.23 0.09 0.23 -0.07 -0.26 3 1 -0.07 0.07 0.27 -0.03 0.28 -0.18 0.11 0.02 -0.14 4 6 0.03 -0.03 -0.09 -0.05 -0.02 -0.06 0.03 0.01 0.13 5 1 0.09 -0.10 -0.27 -0.18 -0.07 -0.19 -0.06 0.06 0.28 6 6 0.03 -0.04 -0.13 0.01 -0.16 0.10 0.06 -0.04 0.13 7 1 0.03 -0.03 -0.13 0.12 -0.11 0.19 0.06 0.02 0.30 8 1 0.06 -0.04 -0.14 -0.04 -0.27 0.12 0.19 -0.23 0.10 9 6 0.03 -0.04 -0.13 0.01 -0.16 0.10 -0.06 0.04 -0.13 10 1 0.03 -0.03 -0.13 0.12 -0.11 0.19 -0.06 -0.02 -0.30 11 1 0.06 -0.04 -0.14 -0.04 -0.27 0.12 -0.19 0.23 -0.10 12 6 0.03 -0.03 -0.09 -0.05 -0.02 -0.06 -0.03 -0.01 -0.13 13 1 0.09 -0.10 -0.27 -0.18 -0.07 -0.19 0.06 -0.06 -0.28 14 6 -0.06 0.06 0.21 0.03 0.17 -0.05 -0.13 0.02 0.10 15 1 -0.07 0.07 0.27 -0.03 0.28 -0.18 -0.11 -0.02 0.14 16 1 -0.13 0.14 0.41 0.17 0.23 0.09 -0.23 0.07 0.26 4 5 6 AU AG AG Frequencies -- 221.3614 349.4647 394.1637 Red. masses -- 1.7631 2.4960 1.9849 Frc consts -- 0.0509 0.1796 0.1817 IR Inten -- 0.1593 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.01 0.16 0.00 0.02 -0.08 -0.06 -0.02 2 1 0.17 -0.05 -0.27 0.11 0.09 0.26 -0.38 -0.06 0.03 3 1 -0.08 0.19 0.21 0.21 -0.06 -0.17 0.08 -0.32 -0.03 4 6 -0.04 0.02 0.10 0.17 0.00 -0.04 0.02 0.15 -0.03 5 1 -0.17 0.13 0.40 0.30 -0.09 -0.27 0.12 0.11 -0.13 6 6 0.02 -0.08 -0.11 0.07 0.08 -0.03 0.06 0.06 0.06 7 1 0.03 -0.10 -0.18 0.06 0.03 -0.18 0.23 0.13 0.21 8 1 0.10 0.00 -0.14 0.10 0.22 -0.05 0.09 -0.16 0.06 9 6 0.02 -0.08 -0.11 -0.07 -0.08 0.03 -0.06 -0.06 -0.06 10 1 0.03 -0.10 -0.18 -0.06 -0.03 0.18 -0.23 -0.13 -0.21 11 1 0.10 0.00 -0.14 -0.10 -0.22 0.05 -0.09 0.16 -0.06 12 6 -0.04 0.02 0.10 -0.17 0.00 0.04 -0.02 -0.15 0.03 13 1 -0.17 0.13 0.40 -0.30 0.09 0.27 -0.12 -0.11 0.13 14 6 0.01 0.05 0.01 -0.16 0.00 -0.02 0.08 0.06 0.02 15 1 -0.08 0.19 0.21 -0.21 0.06 0.17 -0.08 0.32 0.03 16 1 0.17 -0.05 -0.27 -0.11 -0.09 -0.26 0.38 0.06 -0.03 7 8 9 AU AG AU Frequencies -- 462.9391 625.9203 669.6779 Red. masses -- 1.9625 1.5517 1.4791 Frc consts -- 0.2478 0.3582 0.3908 IR Inten -- 2.9125 0.0000 20.0745 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.03 0.01 -0.03 0.00 -0.03 0.01 0.00 0.02 2 1 0.33 0.10 0.16 -0.06 0.12 0.28 0.14 -0.10 -0.26 3 1 0.00 0.21 -0.19 0.05 -0.10 -0.49 -0.13 0.19 0.43 4 6 0.00 -0.12 0.04 -0.08 0.00 0.11 0.04 -0.06 -0.11 5 1 0.04 -0.15 -0.05 -0.03 -0.12 -0.20 -0.01 0.06 0.20 6 6 -0.10 0.06 -0.03 -0.03 0.02 0.04 -0.03 0.04 0.03 7 1 -0.30 -0.02 -0.19 -0.11 -0.03 -0.11 -0.06 0.09 0.18 8 1 -0.06 0.27 -0.05 0.08 0.20 -0.01 -0.18 -0.11 0.09 9 6 -0.10 0.06 -0.03 0.03 -0.02 -0.04 -0.03 0.04 0.03 10 1 -0.30 -0.02 -0.19 0.11 0.03 0.11 -0.06 0.09 0.18 11 1 -0.06 0.27 -0.05 -0.08 -0.20 0.01 -0.18 -0.11 0.09 12 6 0.00 -0.12 0.04 0.08 0.00 -0.11 0.04 -0.06 -0.11 13 1 0.04 -0.15 -0.05 0.03 0.12 0.20 -0.01 0.06 0.20 14 6 0.10 0.03 0.01 0.03 0.00 0.03 0.01 0.00 0.02 15 1 0.00 0.21 -0.19 -0.05 0.10 0.49 -0.13 0.19 0.43 16 1 0.33 0.10 0.16 0.06 -0.12 -0.28 0.14 -0.10 -0.26 10 11 12 AU AU AG Frequencies -- 787.7767 938.7663 939.2741 Red. masses -- 1.2188 2.1164 1.3549 Frc consts -- 0.4456 1.0989 0.7043 IR Inten -- 4.0793 3.6754 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.11 -0.03 0.01 -0.01 0.06 0.10 2 1 -0.10 -0.01 -0.05 0.32 -0.03 -0.04 -0.01 -0.15 -0.43 3 1 0.00 -0.02 0.12 -0.30 0.28 -0.30 0.22 -0.27 -0.37 4 6 0.01 0.00 -0.04 -0.06 -0.07 -0.01 0.02 0.00 -0.02 5 1 -0.09 0.01 0.00 0.04 -0.06 0.04 -0.08 0.01 -0.01 6 6 0.04 -0.03 0.07 0.14 0.08 0.02 -0.01 -0.04 -0.01 7 1 0.05 -0.19 -0.42 0.18 0.09 0.02 -0.07 -0.06 -0.04 8 1 -0.17 0.45 0.10 0.17 0.09 0.01 -0.02 0.01 -0.01 9 6 0.04 -0.03 0.07 0.14 0.08 0.02 0.01 0.04 0.01 10 1 0.05 -0.19 -0.42 0.18 0.09 0.02 0.07 0.06 0.04 11 1 -0.17 0.45 0.10 0.17 0.09 0.01 0.02 -0.01 0.01 12 6 0.01 0.00 -0.04 -0.06 -0.07 -0.01 -0.02 0.00 0.02 13 1 -0.09 0.01 0.00 0.04 -0.06 0.04 0.08 -0.01 0.01 14 6 -0.02 0.01 -0.01 -0.11 -0.03 0.01 0.01 -0.06 -0.10 15 1 0.00 -0.02 0.12 -0.30 0.28 -0.30 -0.22 0.27 0.37 16 1 -0.10 -0.01 -0.05 0.32 -0.03 -0.04 0.01 0.15 0.43 13 14 15 AU AG AG Frequencies -- 940.8295 942.3448 1002.4253 Red. masses -- 1.3708 1.4159 1.8577 Frc consts -- 0.7149 0.7408 1.0999 IR Inten -- 69.4948 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.11 0.06 0.03 -0.05 0.06 -0.01 0.01 2 1 -0.08 0.16 0.45 -0.38 0.06 0.09 -0.02 0.07 0.23 3 1 -0.18 0.22 0.41 0.19 -0.21 0.31 0.14 -0.12 -0.11 4 6 -0.02 0.00 0.04 0.02 0.03 0.02 0.02 0.06 0.04 5 1 0.01 -0.02 -0.01 -0.22 -0.01 -0.08 0.14 0.12 0.18 6 6 0.02 0.01 0.00 0.00 -0.10 0.00 -0.15 0.00 -0.08 7 1 0.03 0.02 0.01 -0.18 -0.16 -0.13 -0.03 0.10 0.19 8 1 0.04 0.01 0.00 0.04 0.10 -0.03 -0.38 -0.32 0.01 9 6 0.02 0.01 0.00 0.00 0.10 0.00 0.15 0.00 0.08 10 1 0.03 0.02 0.01 0.18 0.16 0.13 0.03 -0.10 -0.19 11 1 0.04 0.01 0.00 -0.04 -0.10 0.03 0.38 0.32 -0.01 12 6 -0.02 0.00 0.04 -0.02 -0.03 -0.02 -0.02 -0.06 -0.04 13 1 0.01 -0.02 -0.01 0.22 0.01 0.08 -0.14 -0.12 -0.18 14 6 0.01 -0.05 -0.11 -0.06 -0.03 0.05 -0.06 0.01 -0.01 15 1 -0.18 0.22 0.41 -0.19 0.21 -0.31 -0.14 0.12 0.11 16 1 -0.08 0.16 0.45 0.38 -0.06 -0.09 0.02 -0.07 -0.23 16 17 18 AG AU AG Frequencies -- 1034.0651 1036.5916 1043.5121 Red. masses -- 2.5009 1.0878 1.3145 Frc consts -- 1.5756 0.6887 0.8433 IR Inten -- 0.0000 19.8278 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 2 1 -0.02 -0.08 -0.25 0.01 -0.11 -0.32 -0.10 0.10 0.26 3 1 0.03 -0.01 0.27 -0.03 0.04 0.24 0.05 -0.07 -0.16 4 6 0.02 0.00 -0.02 -0.02 0.00 0.05 0.02 -0.04 -0.08 5 1 0.04 -0.07 -0.21 0.05 -0.20 -0.50 -0.20 0.18 0.52 6 6 -0.15 0.12 0.17 0.01 0.01 0.00 0.00 0.03 0.07 7 1 -0.35 0.07 0.09 -0.08 0.00 0.04 -0.05 -0.02 -0.05 8 1 -0.15 0.23 0.16 0.11 0.05 -0.03 0.03 0.11 0.05 9 6 0.15 -0.12 -0.17 0.01 0.01 0.00 0.00 -0.03 -0.07 10 1 0.35 -0.07 -0.09 -0.08 0.00 0.04 0.05 0.02 0.05 11 1 0.15 -0.23 -0.16 0.11 0.05 -0.03 -0.03 -0.11 -0.05 12 6 -0.02 0.00 0.02 -0.02 0.00 0.05 -0.02 0.04 0.08 13 1 -0.04 0.07 0.21 0.05 -0.20 -0.50 0.20 -0.18 -0.52 14 6 -0.03 -0.02 -0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 15 1 -0.03 0.01 -0.27 -0.03 0.04 0.24 -0.05 0.07 0.16 16 1 0.02 0.08 0.25 0.01 -0.11 -0.32 0.10 -0.10 -0.26 19 20 21 AU AG AU Frequencies -- 1068.0138 1203.1822 1250.4430 Red. masses -- 1.3437 2.0959 1.4165 Frc consts -- 0.9031 1.7877 1.3050 IR Inten -- 9.8136 0.0000 0.6639 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.01 -0.05 -0.06 0.01 -0.04 -0.03 0.00 2 1 0.29 -0.04 0.00 0.26 -0.01 0.07 0.14 -0.01 0.03 3 1 -0.13 0.16 -0.05 -0.18 0.18 -0.12 -0.13 0.13 -0.05 4 6 0.02 0.08 0.02 0.06 0.13 -0.03 0.05 0.07 -0.04 5 1 0.40 0.04 -0.11 0.29 0.15 0.02 0.07 0.10 0.03 6 6 -0.06 -0.04 -0.01 -0.02 -0.13 0.06 -0.03 -0.05 0.05 7 1 0.27 -0.04 -0.12 -0.24 -0.24 -0.19 -0.43 -0.12 0.01 8 1 -0.29 -0.05 0.06 -0.07 0.17 0.06 0.44 0.09 -0.10 9 6 -0.06 -0.04 -0.01 0.02 0.13 -0.06 -0.03 -0.05 0.05 10 1 0.27 -0.04 -0.12 0.24 0.24 0.19 -0.43 -0.12 0.01 11 1 -0.29 -0.05 0.06 0.07 -0.17 -0.06 0.44 0.09 -0.10 12 6 0.02 0.08 0.02 -0.06 -0.13 0.03 0.05 0.07 -0.04 13 1 0.40 0.04 -0.11 -0.29 -0.15 -0.02 0.07 0.10 0.03 14 6 -0.01 -0.05 0.01 0.05 0.06 -0.01 -0.04 -0.03 0.00 15 1 -0.13 0.16 -0.05 0.18 -0.18 0.12 -0.13 0.13 -0.05 16 1 0.29 -0.04 0.00 -0.26 0.01 -0.07 0.14 -0.01 0.03 22 23 24 AU AG AG Frequencies -- 1289.1105 1323.1327 1339.8897 Red. masses -- 1.2800 1.1061 1.2614 Frc consts -- 1.2532 1.1409 1.3342 IR Inten -- 6.4569 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 -0.01 -0.02 0.03 -0.02 -0.01 0.06 -0.03 2 1 -0.06 0.00 -0.05 -0.13 0.02 -0.04 -0.25 0.03 -0.09 3 1 0.05 -0.05 0.08 -0.05 0.05 -0.02 0.02 -0.01 0.02 4 6 -0.01 -0.04 -0.02 0.02 -0.01 0.00 -0.02 -0.06 0.02 5 1 0.18 0.00 0.07 0.24 0.02 0.09 0.54 -0.02 0.15 6 6 -0.08 0.02 0.04 -0.03 0.01 -0.04 0.01 -0.03 0.03 7 1 0.44 0.01 -0.15 -0.37 0.04 0.16 0.22 -0.05 -0.12 8 1 0.45 0.00 -0.12 0.45 -0.09 -0.18 -0.16 0.06 0.08 9 6 -0.08 0.02 0.04 0.03 -0.01 0.04 -0.01 0.03 -0.03 10 1 0.44 0.01 -0.15 0.37 -0.04 -0.16 -0.22 0.05 0.12 11 1 0.45 0.00 -0.12 -0.45 0.09 0.18 0.16 -0.06 -0.08 12 6 -0.01 -0.04 -0.02 -0.02 0.01 0.00 0.02 0.06 -0.02 13 1 0.18 0.00 0.07 -0.24 -0.02 -0.09 -0.54 0.02 -0.15 14 6 0.01 0.03 -0.01 0.02 -0.03 0.02 0.01 -0.06 0.03 15 1 0.05 -0.05 0.08 0.05 -0.05 0.02 -0.02 0.01 -0.02 16 1 -0.06 0.00 -0.05 0.13 -0.02 0.04 0.25 -0.03 0.09 25 26 27 AU AG AG Frequencies -- 1344.0167 1383.6987 1474.1908 Red. masses -- 1.2417 1.4065 1.1806 Frc consts -- 1.3215 1.5867 1.5117 IR Inten -- 1.4121 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.03 0.01 -0.01 0.01 -0.02 0.02 -0.01 2 1 0.30 -0.04 0.09 0.14 0.00 0.01 0.39 0.06 0.09 3 1 0.03 -0.05 0.04 0.07 -0.09 0.08 0.23 -0.36 0.19 4 6 -0.01 0.05 -0.03 -0.01 0.01 -0.02 -0.07 0.00 -0.02 5 1 -0.55 0.01 -0.16 0.00 0.02 -0.02 0.17 0.03 0.05 6 6 -0.03 0.02 0.00 -0.12 -0.02 0.03 0.03 -0.01 -0.01 7 1 0.20 0.04 -0.04 0.45 -0.04 -0.21 -0.09 0.05 0.18 8 1 0.07 0.00 -0.03 0.42 -0.05 -0.14 0.01 0.18 -0.01 9 6 -0.03 0.02 0.00 0.12 0.02 -0.03 -0.03 0.01 0.01 10 1 0.20 0.04 -0.04 -0.45 0.04 0.21 0.09 -0.05 -0.18 11 1 0.07 0.00 -0.03 -0.42 0.05 0.14 -0.01 -0.18 0.01 12 6 -0.01 0.05 -0.03 0.01 -0.01 0.02 0.07 0.00 0.02 13 1 -0.55 0.01 -0.16 0.00 -0.02 0.02 -0.17 -0.03 -0.05 14 6 0.03 -0.06 0.03 -0.01 0.01 -0.01 0.02 -0.02 0.01 15 1 0.03 -0.05 0.04 -0.07 0.09 -0.08 -0.23 0.36 -0.19 16 1 0.30 -0.04 0.09 -0.14 0.00 -0.01 -0.39 -0.06 -0.09 28 29 30 AU AG AU Frequencies -- 1476.8223 1508.9812 1523.3496 Red. masses -- 1.1823 1.1110 1.1071 Frc consts -- 1.5192 1.4905 1.5137 IR Inten -- 1.4769 0.0000 5.6263 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.01 0.01 -0.01 0.01 0.01 0.00 0.00 2 1 -0.41 -0.07 -0.09 -0.12 -0.02 -0.02 -0.08 -0.01 -0.01 3 1 -0.24 0.37 -0.20 -0.07 0.11 -0.07 -0.04 0.07 -0.04 4 6 0.07 0.00 0.02 0.02 0.00 0.00 0.01 0.00 0.00 5 1 -0.20 -0.03 -0.05 -0.05 0.00 0.00 -0.02 0.01 0.01 6 6 -0.03 0.01 0.00 -0.03 -0.05 -0.02 -0.02 -0.05 -0.03 7 1 0.08 -0.02 -0.11 0.20 0.14 0.41 0.16 0.14 0.44 8 1 -0.01 -0.12 0.00 0.01 0.47 -0.05 -0.01 0.49 -0.05 9 6 -0.03 0.01 0.00 0.03 0.05 0.02 -0.02 -0.05 -0.03 10 1 0.08 -0.02 -0.11 -0.20 -0.14 -0.41 0.16 0.14 0.44 11 1 -0.01 -0.12 0.00 -0.01 -0.47 0.05 -0.01 0.49 -0.05 12 6 0.07 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 13 1 -0.20 -0.03 -0.05 0.05 0.00 0.00 -0.02 0.01 0.01 14 6 0.02 -0.02 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 15 1 -0.24 0.37 -0.20 0.07 -0.11 0.07 -0.04 0.07 -0.04 16 1 -0.41 -0.07 -0.09 0.12 0.02 0.02 -0.08 -0.01 -0.01 31 32 33 AG AU AG Frequencies -- 1731.3930 1734.6482 3021.6396 Red. masses -- 4.4463 4.4951 1.0619 Frc consts -- 7.8531 7.9691 5.7124 IR Inten -- 0.0000 18.1566 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.09 0.10 -0.23 0.09 -0.10 0.00 0.00 0.00 2 1 -0.31 -0.19 -0.02 0.30 0.19 0.02 0.00 -0.01 0.00 3 1 0.02 0.31 -0.10 -0.02 -0.30 0.10 0.00 0.00 0.00 4 6 -0.27 0.07 -0.10 0.27 -0.07 0.10 0.00 0.00 0.00 5 1 0.25 0.15 0.02 -0.26 -0.15 -0.02 0.00 0.01 0.00 6 6 0.04 0.00 0.01 -0.05 0.00 -0.01 -0.01 -0.03 -0.04 7 1 -0.11 -0.02 -0.02 0.13 0.03 0.01 -0.04 0.30 -0.11 8 1 0.10 0.02 -0.01 -0.07 -0.03 0.00 0.18 0.02 0.60 9 6 -0.04 0.00 -0.01 -0.05 0.00 -0.01 0.01 0.03 0.04 10 1 0.11 0.02 0.02 0.13 0.03 0.01 0.04 -0.30 0.11 11 1 -0.10 -0.02 0.01 -0.07 -0.03 0.00 -0.18 -0.02 -0.60 12 6 0.27 -0.07 0.10 0.27 -0.07 0.10 0.00 0.00 0.00 13 1 -0.25 -0.15 -0.02 -0.26 -0.15 -0.02 0.00 -0.01 0.00 14 6 -0.23 0.09 -0.10 -0.23 0.09 -0.10 0.00 0.00 0.00 15 1 -0.02 -0.31 0.10 -0.02 -0.30 0.10 0.00 0.00 0.00 16 1 0.31 0.19 0.02 0.30 0.19 0.02 0.00 0.01 0.00 34 35 36 AU AG AU Frequencies -- 3031.2183 3060.2340 3080.2599 Red. masses -- 1.0613 1.0982 1.1025 Frc consts -- 5.7454 6.0596 6.1633 IR Inten -- 53.5354 0.0000 35.9679 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 -0.01 0.00 0.00 0.05 -0.02 0.00 -0.11 0.04 6 6 -0.01 -0.03 -0.04 -0.01 0.05 -0.04 0.01 -0.04 0.05 7 1 -0.05 0.35 -0.13 0.07 -0.59 0.21 -0.07 0.55 -0.19 8 1 0.17 0.02 0.57 0.09 0.03 0.29 -0.11 -0.03 -0.35 9 6 -0.01 -0.03 -0.04 0.01 -0.05 0.04 0.01 -0.04 0.05 10 1 -0.05 0.35 -0.13 -0.07 0.59 -0.21 -0.07 0.55 -0.19 11 1 0.17 0.02 0.57 -0.09 -0.03 -0.29 -0.11 -0.03 -0.35 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 -0.01 0.00 0.00 -0.05 0.02 0.00 -0.11 0.04 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 16 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 37 38 39 AG AU AU Frequencies -- 3136.0494 3137.1109 3155.4425 Red. masses -- 1.0833 1.0832 1.0664 Frc consts -- 6.2770 6.2811 6.2559 IR Inten -- 0.0000 56.0463 14.6391 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.03 -0.02 2 1 0.00 0.09 -0.03 0.00 0.09 -0.03 0.02 -0.52 0.19 3 1 -0.14 -0.09 -0.01 -0.14 -0.09 -0.01 0.34 0.23 0.01 4 6 0.00 -0.05 0.02 0.00 -0.05 0.02 0.01 -0.02 0.01 5 1 0.00 0.63 -0.23 0.00 0.63 -0.23 0.00 0.16 -0.06 6 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 7 1 0.00 0.04 -0.01 -0.01 0.10 -0.03 0.00 0.01 0.00 8 1 -0.01 0.00 -0.03 -0.02 0.00 -0.05 -0.01 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 10 1 0.00 -0.04 0.01 -0.01 0.10 -0.03 0.00 0.01 0.00 11 1 0.01 0.00 0.03 -0.02 0.00 -0.05 -0.01 0.00 -0.01 12 6 0.00 0.05 -0.02 0.00 -0.05 0.02 0.01 -0.02 0.01 13 1 0.00 -0.63 0.23 0.00 0.63 -0.23 0.00 0.16 -0.06 14 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.03 -0.02 15 1 0.14 0.09 0.01 -0.14 -0.09 -0.01 0.34 0.23 0.01 16 1 0.00 -0.09 0.03 0.00 0.09 -0.03 0.02 -0.52 0.19 40 41 42 AG AG AU Frequencies -- 3155.7030 3233.6760 3233.7034 Red. masses -- 1.0667 1.1155 1.1155 Frc consts -- 6.2585 6.8724 6.8727 IR Inten -- 0.0000 0.0000 45.5322 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.02 -0.04 -0.06 0.01 0.04 0.06 -0.01 2 1 -0.02 0.52 -0.19 -0.02 0.40 -0.15 0.02 -0.40 0.15 3 1 -0.34 -0.22 -0.01 0.47 0.29 0.02 -0.47 -0.29 -0.02 4 6 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.00 -0.16 0.06 0.00 0.07 -0.03 0.00 -0.07 0.03 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.02 0.01 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 0.16 -0.06 0.00 -0.07 0.03 0.00 -0.07 0.03 14 6 -0.04 0.03 -0.02 0.04 0.06 -0.01 0.04 0.06 -0.01 15 1 0.34 0.22 0.01 -0.47 -0.29 -0.02 -0.47 -0.29 -0.02 16 1 0.02 -0.52 0.19 0.02 -0.40 0.15 0.02 -0.40 0.15 ------------------- - 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 1 and mass 1.00783 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 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 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 110.726951352.641851373.77374 X 0.99991 -0.01315 0.00370 Y 0.01136 0.95059 0.31025 Z -0.00760 -0.31018 0.95065 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78223 0.06403 0.06305 Rotational constants (GHZ): 16.29902 1.33423 1.31371 Zero-point vibrational energy 374238.3 (Joules/Mol) 89.44509 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.27 120.22 176.30 318.49 502.80 (Kelvin) 567.11 666.07 900.56 963.52 1133.43 1350.67 1351.40 1353.64 1355.82 1442.26 1487.79 1491.42 1501.38 1536.63 1731.11 1799.11 1854.74 1903.69 1927.80 1933.74 1990.83 2121.03 2124.82 2171.08 2191.76 2491.09 2495.77 4347.46 4361.24 4402.99 4431.80 4512.07 4513.60 4539.97 4540.35 4652.53 4652.57 Zero-point correction= 0.142540 (Hartree/Particle) Thermal correction to Energy= 0.149872 Thermal correction to Enthalpy= 0.150816 Thermal correction to Gibbs Free Energy= 0.111024 Sum of electronic and zero-point Energies= -234.469182 Sum of electronic and thermal Energies= -234.461850 Sum of electronic and thermal Enthalpies= -234.460906 Sum of electronic and thermal Free Energies= -234.500698 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.046 25.446 83.750 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.268 19.484 17.798 Vibration 1 0.599 1.965 3.975 Vibration 2 0.600 1.960 3.806 Vibration 3 0.610 1.930 3.060 Vibration 4 0.648 1.809 1.948 Vibration 5 0.727 1.576 1.169 Vibration 6 0.761 1.483 0.984 Vibration 7 0.821 1.332 0.758 Q Log10(Q) Ln(Q) Total Bot 0.856636D-51 -51.067204 -117.586582 Total V=0 0.313635D+15 14.496424 33.379249 Vib (Bot) 0.180500D-63 -63.743523 -146.774886 Vib (Bot) 1 0.268855D+01 0.429519 0.989003 Vib (Bot) 2 0.246333D+01 0.391522 0.901512 Vib (Bot) 3 0.166680D+01 0.221882 0.510903 Vib (Bot) 4 0.893067D+00 -0.049116 -0.113093 Vib (Bot) 5 0.528132D+00 -0.277257 -0.638408 Vib (Bot) 6 0.454112D+00 -0.342837 -0.789412 Vib (Bot) 7 0.366515D+00 -0.435909 -1.003716 Vib (V=0) 0.660852D+02 1.820104 4.190945 Vib (V=0) 1 0.323465D+01 0.509828 1.173921 Vib (V=0) 2 0.301356D+01 0.479079 1.103121 Vib (V=0) 3 0.224017D+01 0.350282 0.806554 Vib (V=0) 4 0.152351D+01 0.182845 0.421016 Vib (V=0) 5 0.122727D+01 0.088941 0.204793 Vib (V=0) 6 0.117544D+01 0.070200 0.161642 Vib (V=0) 7 0.111995D+01 0.049197 0.113280 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162376D+06 5.210522 11.997671 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014151 -0.000016393 -0.000003583 2 1 -0.000002646 0.000005444 0.000004282 3 1 -0.000007960 0.000006401 0.000000380 4 6 -0.000017419 -0.000005015 -0.000029557 5 1 0.000007240 -0.000000472 0.000007649 6 6 0.000012705 0.000019287 0.000022709 7 1 -0.000002601 -0.000006163 -0.000001056 8 1 0.000006053 -0.000002628 -0.000001065 9 6 -0.000012705 -0.000019287 -0.000022709 10 1 0.000002601 0.000006163 0.000001056 11 1 -0.000006053 0.000002628 0.000001065 12 6 0.000017419 0.000005015 0.000029557 13 1 -0.000007240 0.000000472 -0.000007649 14 6 -0.000014151 0.000016393 0.000003583 15 1 0.000007960 -0.000006401 -0.000000380 16 1 0.000002646 -0.000005444 -0.000004282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029557 RMS 0.000011355 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 --- 0.00059 0.00072 0.00138 0.00355 0.01127 Eigenvalues --- 0.01250 0.01456 0.02850 0.02995 0.03445 Eigenvalues --- 0.04589 0.04840 0.06023 0.06193 0.06664 Eigenvalues --- 0.07629 0.08234 0.08793 0.08876 0.11721 Eigenvalues --- 0.13018 0.14218 0.15224 0.17137 0.17264 Eigenvalues --- 0.20268 0.21401 0.24106 0.30972 0.43243 Eigenvalues --- 0.51032 0.58329 0.58599 0.69771 0.74469 Eigenvalues --- 0.81603 0.82384 0.84101 0.95197 0.96797 Eigenvalues --- 1.48161 1.48182 Angle between quadratic step and forces= 68.68 degrees. ClnCor: largest displacement from symmetrization is 1.97D-11 for atom 16. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 0.000003 -0.000005 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.67242 0.00001 0.00000 0.00012 0.00012 -5.67230 Y1 0.22330 -0.00002 0.00000 -0.00008 -0.00011 0.22319 Z1 -0.37881 0.00000 0.00000 -0.00012 -0.00015 -0.37896 X2 -5.76618 0.00000 0.00000 0.00020 0.00020 -5.76598 Y2 2.14384 0.00001 0.00000 -0.00002 -0.00005 2.14379 Z2 -1.10959 0.00000 0.00000 -0.00003 -0.00006 -1.10965 X3 -7.40574 -0.00001 0.00000 -0.00005 -0.00004 -7.40578 Y3 -0.87502 0.00001 0.00000 0.00016 0.00012 -0.87490 Z3 -0.46580 0.00000 0.00000 -0.00005 -0.00008 -0.46589 X4 -3.54412 -0.00002 0.00000 0.00006 0.00006 -3.54407 Y4 -0.72421 -0.00001 0.00000 -0.00006 -0.00008 -0.72429 Z4 0.58178 -0.00003 0.00000 -0.00001 -0.00002 0.58176 X5 -3.54289 0.00001 0.00000 0.00013 0.00013 -3.54276 Y5 -2.66233 0.00000 0.00000 0.00005 0.00003 -2.66230 Z5 1.28964 0.00001 0.00000 0.00031 0.00030 1.28993 X6 -1.06495 0.00001 0.00000 0.00007 0.00006 -1.06489 Y6 0.65481 0.00002 0.00000 0.00000 0.00000 0.65481 Z6 0.75952 0.00002 0.00000 0.00011 0.00011 0.75963 X7 -1.29795 0.00000 0.00000 0.00002 0.00000 -1.29794 Y7 2.60547 -0.00001 0.00000 -0.00001 -0.00002 2.60545 Z7 0.09199 0.00000 0.00000 0.00013 0.00013 0.09211 X8 -0.46702 0.00001 0.00000 0.00022 0.00020 -0.46681 Y8 0.77257 0.00000 0.00000 -0.00013 -0.00013 0.77243 Z8 2.74636 0.00000 0.00000 0.00006 0.00006 2.74642 X9 1.06495 -0.00001 0.00000 -0.00007 -0.00006 1.06489 Y9 -0.65481 -0.00002 0.00000 0.00000 0.00000 -0.65481 Z9 -0.75952 -0.00002 0.00000 -0.00011 -0.00011 -0.75963 X10 1.29795 0.00000 0.00000 -0.00002 0.00000 1.29794 Y10 -2.60547 0.00001 0.00000 0.00001 0.00002 -2.60545 Z10 -0.09199 0.00000 0.00000 -0.00013 -0.00013 -0.09211 X11 0.46702 -0.00001 0.00000 -0.00022 -0.00020 0.46681 Y11 -0.77257 0.00000 0.00000 0.00013 0.00013 -0.77243 Z11 -2.74636 0.00000 0.00000 -0.00006 -0.00006 -2.74642 X12 3.54412 0.00002 0.00000 -0.00006 -0.00006 3.54407 Y12 0.72421 0.00001 0.00000 0.00006 0.00008 0.72429 Z12 -0.58178 0.00003 0.00000 0.00001 0.00002 -0.58176 X13 3.54289 -0.00001 0.00000 -0.00013 -0.00013 3.54276 Y13 2.66233 0.00000 0.00000 -0.00005 -0.00003 2.66230 Z13 -1.28964 -0.00001 0.00000 -0.00031 -0.00030 -1.28993 X14 5.67242 -0.00001 0.00000 -0.00012 -0.00012 5.67230 Y14 -0.22330 0.00002 0.00000 0.00008 0.00011 -0.22319 Z14 0.37881 0.00000 0.00000 0.00012 0.00015 0.37896 X15 7.40574 0.00001 0.00000 0.00005 0.00004 7.40578 Y15 0.87502 -0.00001 0.00000 -0.00016 -0.00012 0.87490 Z15 0.46580 0.00000 0.00000 0.00005 0.00008 0.46589 X16 5.76618 0.00000 0.00000 -0.00020 -0.00020 5.76598 Y16 -2.14384 -0.00001 0.00000 0.00002 0.00005 -2.14379 Z16 1.10959 0.00000 0.00000 0.00003 0.00006 1.10965 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000296 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-1.214787D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-111|Freq|RB3LYP|6-31G(d)|C6H10|AAC211|21-Oc t-2013|0||# freq b3lyp/6-31g(d) geom=connectivity||Frequency||0,1|C,-3 .001714,0.118164,-0.200458|H,-3.051331,1.134471,-0.58717|H,-3.918947,- 0.463042,-0.246493|C,-1.87547,-0.383237,0.307865|H,-1.874818,-1.408845 ,0.682447|C,-0.563545,0.346511,0.401923|H,-0.686843,1.378756,0.048677| H,-0.247135,0.408825,1.453311|C,0.563545,-0.346511,-0.401923|H,0.68684 3,-1.378756,-0.048677|H,0.247135,-0.408825,-1.453311|C,1.87547,0.38323 7,-0.307865|H,1.874818,1.408845,-0.682447|C,3.001714,-0.118164,0.20045 8|H,3.918947,0.463042,0.246493|H,3.051331,-1.134471,0.58717||Version=E M64W-G09RevD.01|State=1-AG|HF=-234.6117215|RMSD=2.799e-009|RMSF=1.135e -005|ZeroPoint=0.1425398|Thermal=0.1498716|Dipole=0.,0.,0.|DipoleDeriv =-0.1440677,0.0748208,0.0437852,0.03181,0.0709944,-0.1062402,0.037449, -0.1172035,-0.2474049,0.0479553,-0.0370352,-0.0107084,0.0091158,-0.088 4189,0.079187,-0.0228663,0.0691327,0.0943556,-0.090783,-0.0644344,-0.0 332197,-0.0930159,0.0089483,0.0231571,-0.0480176,0.0315322,0.1232056,0 .2062938,0.0182162,0.0990098,0.2122835,0.1065862,-0.0937456,0.1312968, -0.0911884,-0.1031076,0.0044689,0.0046527,-0.0275896,-0.0363427,-0.115 9733,0.0769945,-0.0329289,0.0717723,0.0706397,0.0191675,-0.0139929,-0. 0107617,-0.0900552,0.1128485,0.0046595,-0.044403,-0.0014536,0.1794521, -0.0012357,0.0257753,0.0063256,0.0026892,-0.1408732,0.0318164,0.011872 5,0.0683457,0.0184885,-0.0417991,-0.0080023,-0.0668413,-0.0364847,0.04 5888,-0.0158288,-0.0324025,-0.0309375,-0.1356291,0.0191675,-0.0139929, -0.0107617,-0.0900551,0.1128484,0.0046595,-0.044403,-0.0014536,0.17945 21,-0.0012357,0.0257753,0.0063255,0.0026892,-0.1408732,0.0318164,0.011 8725,0.0683457,0.0184885,-0.0417991,-0.0080023,-0.0668413,-0.0364847,0 .045888,-0.0158288,-0.0324025,-0.0309375,-0.1356291,0.206294,0.0182161 ,0.0990099,0.2122834,0.1065862,-0.0937456,0.1312968,-0.0911884,-0.1031 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 16:24:47 2013.