Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3168. 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 16-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_anti2_631g_freq_bchl.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; ----------------------- opt_anti2_631gfreq_bchl ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.56476 0.3879 0.36022 C 0.56476 -0.3879 -0.36022 H -0.69767 1.36954 -0.11339 H -0.24477 0.57824 1.39499 H 0.69767 -1.36954 0.11339 H 0.24477 -0.57824 -1.39499 C -1.87116 -0.35761 0.3606 C -3.0028 0.06947 -0.20084 H -1.86149 -1.32992 0.85734 H -3.91539 -0.52012 -0.17223 H -3.06176 1.0305 -0.70855 C 1.87116 0.35761 -0.3606 C 3.0028 -0.06947 0.20084 H 1.86149 1.32992 -0.85734 H 3.91539 0.52012 0.17223 H 3.06176 -1.0305 0.70855 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 -0.564757 0.387898 0.360225 2 6 0 0.564757 -0.387898 -0.360225 3 1 0 -0.697671 1.369539 -0.113393 4 1 0 -0.244769 0.578242 1.394992 5 1 0 0.697671 -1.369539 0.113393 6 1 0 0.244769 -0.578242 -1.394992 7 6 0 -1.871163 -0.357614 0.360599 8 6 0 -3.002804 0.069470 -0.200842 9 1 0 -1.861491 -1.329920 0.857343 10 1 0 -3.915393 -0.520120 -0.172231 11 1 0 -3.061764 1.030499 -0.708551 12 6 0 1.871163 0.357614 -0.360599 13 6 0 3.002804 -0.069470 0.200842 14 1 0 1.861491 1.329920 -0.857343 15 1 0 3.915393 0.520120 0.172231 16 1 0 3.061764 -1.030499 0.708551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548131 0.000000 3 H 1.097998 2.177897 0.000000 4 H 1.099712 2.160912 1.762526 0.000000 5 H 2.177897 1.097998 3.082363 2.514863 0.000000 6 H 2.160912 1.099712 2.514863 3.059593 1.762526 7 C 1.504155 2.540514 2.141218 2.142651 2.772004 8 C 2.521957 3.600290 2.647918 3.226809 3.982839 9 H 2.208968 2.873422 3.095785 2.558112 2.665396 10 H 3.512088 4.486041 3.732025 4.139573 4.699303 11 H 2.791104 3.909583 2.461321 3.544699 4.535320 12 C 2.540514 1.504155 2.772004 2.758250 2.141218 13 C 3.600290 2.521957 3.982839 3.520264 2.647918 14 H 2.873422 2.208968 2.665396 3.174013 3.095785 15 H 4.486041 3.512088 4.699303 4.336527 3.732025 16 H 3.909583 2.791104 4.535320 3.740642 2.461321 6 7 8 9 10 6 H 0.000000 7 C 2.758250 0.000000 8 C 3.520264 1.333503 0.000000 9 H 3.174013 1.091891 2.092999 0.000000 10 H 4.336527 2.118771 1.086854 2.436044 0.000000 11 H 3.740642 2.118366 1.088495 3.076403 1.849525 12 C 2.142651 3.877716 4.885090 4.273624 5.855777 13 C 3.226809 4.885090 6.020631 5.067652 6.942890 14 H 2.558112 4.273624 5.067652 4.886255 6.104458 15 H 4.139573 5.855777 6.942890 6.104458 7.907082 16 H 3.544699 4.990752 6.230242 4.934595 7.051027 11 12 13 14 15 11 H 0.000000 12 C 4.990752 0.000000 13 C 6.230242 1.333503 0.000000 14 H 4.934595 1.091891 2.092999 0.000000 15 H 7.051027 2.118771 1.086854 2.436044 0.000000 16 H 6.614642 2.118366 1.088495 3.076403 1.849525 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 -0.564757 0.387898 0.360225 2 6 0 0.564757 -0.387898 -0.360225 3 1 0 -0.697671 1.369539 -0.113393 4 1 0 -0.244769 0.578242 1.394992 5 1 0 0.697671 -1.369539 0.113393 6 1 0 0.244769 -0.578242 -1.394992 7 6 0 -1.871163 -0.357614 0.360599 8 6 0 -3.002804 0.069470 -0.200842 9 1 0 -1.861491 -1.329920 0.857343 10 1 0 -3.915393 -0.520120 -0.172231 11 1 0 -3.061764 1.030499 -0.708551 12 6 0 1.871163 0.357614 -0.360599 13 6 0 3.002804 -0.069470 0.200842 14 1 0 1.861491 1.329920 -0.857343 15 1 0 3.915393 0.520120 0.172231 16 1 0 3.061764 -1.030499 0.708551 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2865705 1.3344347 1.3140252 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 211.4779453373 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) = -234.611702222 A.U. after 13 cycles NFock= 13 Conv=0.43D-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= 7.71D+01 5.76D+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= 1.26D+01 8.93D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 8.21D-01 1.68D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.76D-03 1.15D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.27D-05 7.86D-04. 20 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.57D-08 2.92D-05. 4 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 7.37D-11 9.47D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.06D-13 4.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 161 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 -10.18723 -10.18699 -10.18695 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70916 -0.63054 Alpha occ. eigenvalues -- -0.55582 -0.54727 -0.47482 -0.45809 -0.43919 Alpha occ. eigenvalues -- -0.40103 -0.39955 -0.38022 -0.35057 -0.33827 Alpha occ. eigenvalues -- -0.32902 -0.25909 -0.24665 Alpha virt. eigenvalues -- 0.01997 0.02739 0.10996 0.11369 0.12809 Alpha virt. eigenvalues -- 0.14707 0.15080 0.15793 0.18784 0.18831 Alpha virt. eigenvalues -- 0.19129 0.20594 0.24364 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37526 0.37741 0.48795 0.51648 0.53035 Alpha virt. eigenvalues -- 0.53180 0.54838 0.58047 0.60563 0.60762 Alpha virt. eigenvalues -- 0.65085 0.66981 0.67845 0.68782 0.70385 Alpha virt. eigenvalues -- 0.74658 0.76281 0.79374 0.83500 0.84896 Alpha virt. eigenvalues -- 0.86696 0.87549 0.90043 0.90132 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95925 0.96567 0.99388 1.10450 Alpha virt. eigenvalues -- 1.17503 1.18886 1.30462 1.30945 1.33678 Alpha virt. eigenvalues -- 1.37830 1.47366 1.48772 1.60929 1.62181 Alpha virt. eigenvalues -- 1.67717 1.71129 1.75445 1.85542 1.90205 Alpha virt. eigenvalues -- 1.91172 1.94107 1.98914 1.99915 2.01702 Alpha virt. eigenvalues -- 2.08906 2.13616 2.20162 2.23349 2.25380 Alpha virt. eigenvalues -- 2.34893 2.35725 2.41836 2.46358 2.51940 Alpha virt. eigenvalues -- 2.59863 2.61705 2.78474 2.78804 2.85146 Alpha virt. eigenvalues -- 2.93656 4.10561 4.12828 4.18610 4.32145 Alpha virt. eigenvalues -- 4.39385 4.51484 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054582 0.351917 0.367799 0.363128 -0.038452 -0.043978 2 C 0.351917 5.054582 -0.038452 -0.043978 0.367799 0.363128 3 H 0.367799 -0.038452 0.597672 -0.035513 0.005349 -0.004590 4 H 0.363128 -0.043978 -0.035513 0.596221 -0.004590 0.006296 5 H -0.038452 0.367799 0.005349 -0.004590 0.597672 -0.035513 6 H -0.043978 0.363128 -0.004590 0.006296 -0.035513 0.596221 7 C 0.388359 -0.041020 -0.037915 -0.032401 -0.002062 0.000498 8 C -0.032351 -0.001581 -0.006759 0.000811 0.000083 0.001645 9 H -0.056925 -0.002115 0.005400 -0.001955 0.004048 -0.000168 10 H 0.004903 -0.000103 0.000054 -0.000207 0.000005 -0.000051 11 H -0.012386 0.000190 0.007072 0.000154 0.000020 0.000065 12 C -0.041020 0.388359 -0.002062 0.000498 -0.037915 -0.032401 13 C -0.001581 -0.032351 0.000083 0.001645 -0.006759 0.000811 14 H -0.002115 -0.056925 0.004048 -0.000168 0.005400 -0.001955 15 H -0.000103 0.004903 0.000005 -0.000051 0.000054 -0.000207 16 H 0.000190 -0.012386 0.000020 0.000065 0.007072 0.000154 7 8 9 10 11 12 1 C 0.388359 -0.032351 -0.056925 0.004903 -0.012386 -0.041020 2 C -0.041020 -0.001581 -0.002115 -0.000103 0.000190 0.388359 3 H -0.037915 -0.006759 0.005400 0.000054 0.007072 -0.002062 4 H -0.032401 0.000811 -0.001955 -0.000207 0.000154 0.000498 5 H -0.002062 0.000083 0.004048 0.000005 0.000020 -0.037915 6 H 0.000498 0.001645 -0.000168 -0.000051 0.000065 -0.032401 7 C 4.770246 0.685008 0.367089 -0.024677 -0.035262 0.003957 8 C 0.685008 5.007068 -0.047492 0.365364 0.368723 -0.000045 9 H 0.367089 -0.047492 0.610235 -0.008215 0.006120 0.000031 10 H -0.024677 0.365364 -0.008215 0.568464 -0.043785 0.000002 11 H -0.035262 0.368723 0.006120 -0.043785 0.574878 -0.000007 12 C 0.003957 -0.000045 0.000031 0.000002 -0.000007 4.770246 13 C -0.000045 -0.000001 0.000000 0.000000 0.000000 0.685008 14 H 0.000031 0.000000 0.000006 0.000000 0.000000 0.367089 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024677 16 H -0.000007 0.000000 0.000000 0.000000 0.000000 -0.035262 13 14 15 16 1 C -0.001581 -0.002115 -0.000103 0.000190 2 C -0.032351 -0.056925 0.004903 -0.012386 3 H 0.000083 0.004048 0.000005 0.000020 4 H 0.001645 -0.000168 -0.000051 0.000065 5 H -0.006759 0.005400 0.000054 0.007072 6 H 0.000811 -0.001955 -0.000207 0.000154 7 C -0.000045 0.000031 0.000002 -0.000007 8 C -0.000001 0.000000 0.000000 0.000000 9 H 0.000000 0.000006 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.685008 0.367089 -0.024677 -0.035262 13 C 5.007068 -0.047492 0.365364 0.368723 14 H -0.047492 0.610235 -0.008215 0.006120 15 H 0.365364 -0.008215 0.568464 -0.043785 16 H 0.368723 0.006120 -0.043785 0.574878 Mulliken charges: 1 1 C -0.301966 2 C -0.301966 3 H 0.137791 4 H 0.150045 5 H 0.137791 6 H 0.150045 7 C -0.041799 8 C -0.340474 9 H 0.123940 10 H 0.138245 11 H 0.134219 12 C -0.041799 13 C -0.340474 14 H 0.123940 15 H 0.138245 16 H 0.134219 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014130 2 C -0.014130 7 C 0.082140 8 C -0.068010 12 C 0.082140 13 C -0.068010 APT charges: 1 1 C 0.103771 2 C 0.103771 3 H -0.041168 4 H -0.043797 5 H -0.041168 6 H -0.043797 7 C 0.069962 8 C -0.106818 9 H -0.013707 10 H 0.013786 11 H 0.017971 12 C 0.069962 13 C -0.106818 14 H -0.013707 15 H 0.013786 16 H 0.017971 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.018806 2 C 0.018806 7 C 0.056255 8 C -0.075061 12 C 0.056255 13 C -0.075061 Electronic spatial extent (au): = 926.4568 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= -38.3895 YY= -36.9394 ZZ= -39.3893 XY= 0.5790 XZ= 0.9997 YZ= -2.0673 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1501 YY= 1.3000 ZZ= -1.1499 XY= 0.5790 XZ= 0.9997 YZ= -2.0673 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= -1039.2245 YYYY= -101.6304 ZZZZ= -87.6186 XXXY= 10.6394 XXXZ= 24.6535 YYYX= -8.6667 YYYZ= 0.6390 ZZZX= 3.5669 ZZZY= 4.6349 XXYY= -191.6393 XXZZ= -210.9964 YYZZ= -31.1173 XXYZ= -10.8419 YYXZ= 1.3173 ZZXY= -3.4901 N-N= 2.114779453373D+02 E-N=-9.649222613980D+02 KE= 2.322230233390D+02 Symmetry AG KE= 1.176806361021D+02 Symmetry AU KE= 1.145423872369D+02 Exact polarizability: 93.462 -2.172 52.971 12.231 -9.256 43.457 Approx polarizability: 117.962 -8.823 76.029 23.261 -16.100 65.089 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 --- -19.4037 -11.5256 -1.9347 -0.0007 -0.0006 -0.0003 Low frequencies --- 71.7659 77.4694 121.1404 Diagonal vibrational polarizability: 1.6034940 1.4996111 3.2830375 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 -- 71.7659 77.4694 121.0526 Red. masses -- 2.6517 2.7083 2.4730 Frc consts -- 0.0080 0.0096 0.0214 IR Inten -- 0.0161 0.1240 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 -0.09 0.01 -0.13 0.14 0.06 -0.03 0.13 2 6 0.04 -0.08 -0.09 0.01 -0.13 0.14 -0.06 0.03 -0.13 3 1 0.05 -0.06 -0.07 0.11 -0.08 0.22 0.06 0.05 0.30 4 1 0.04 -0.11 -0.09 -0.05 -0.24 0.18 0.19 -0.21 0.12 5 1 0.05 -0.06 -0.07 0.11 -0.08 0.22 -0.06 -0.05 -0.30 6 1 0.04 -0.11 -0.09 -0.05 -0.24 0.18 -0.19 0.21 -0.12 7 6 0.02 -0.05 -0.09 -0.06 -0.02 -0.03 0.03 0.03 0.13 8 6 -0.05 0.12 0.17 0.04 0.14 -0.11 0.13 -0.03 -0.09 9 1 0.05 -0.15 -0.30 -0.20 -0.07 -0.12 -0.06 0.10 0.27 10 1 -0.07 0.15 0.19 -0.02 0.23 -0.26 0.10 0.01 -0.14 11 1 -0.09 0.23 0.39 0.19 0.20 -0.02 0.23 -0.10 -0.25 12 6 0.02 -0.05 -0.09 -0.06 -0.02 -0.03 -0.03 -0.03 -0.13 13 6 -0.05 0.12 0.17 0.04 0.14 -0.11 -0.13 0.03 0.09 14 1 0.05 -0.15 -0.30 -0.20 -0.07 -0.12 0.06 -0.10 -0.27 15 1 -0.07 0.15 0.19 -0.02 0.23 -0.26 -0.10 -0.01 0.14 16 1 -0.09 0.23 0.39 0.19 0.20 -0.02 -0.23 0.10 0.25 4 5 6 AU AG AG Frequencies -- 218.3999 348.8341 392.1495 Red. masses -- 1.7746 2.4904 1.9815 Frc consts -- 0.0499 0.1785 0.1795 IR Inten -- 0.1532 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.10 -0.10 0.07 0.08 -0.03 0.06 0.06 0.05 2 6 0.03 -0.10 -0.10 -0.07 -0.08 0.03 -0.06 -0.06 -0.05 3 1 0.04 -0.13 -0.17 0.06 0.01 -0.17 0.23 0.15 0.19 4 1 0.10 -0.01 -0.14 0.10 0.21 -0.07 0.09 -0.15 0.08 5 1 0.04 -0.13 -0.17 -0.06 -0.01 0.17 -0.23 -0.15 -0.19 6 1 0.10 -0.01 -0.14 -0.10 -0.21 0.07 -0.09 0.15 -0.08 7 6 -0.04 0.03 0.10 0.17 0.00 -0.04 0.02 0.14 -0.05 8 6 0.01 0.05 0.01 0.16 0.01 0.02 -0.08 -0.06 -0.01 9 1 -0.17 0.17 0.37 0.30 -0.12 -0.26 0.11 0.09 -0.14 10 1 -0.09 0.22 0.19 0.21 -0.08 -0.16 0.08 -0.32 0.01 11 1 0.17 -0.08 -0.26 0.10 0.12 0.25 -0.38 -0.06 0.04 12 6 -0.04 0.03 0.10 -0.17 0.00 0.04 -0.02 -0.14 0.05 13 6 0.01 0.05 0.01 -0.16 -0.01 -0.02 0.08 0.06 0.01 14 1 -0.17 0.17 0.37 -0.30 0.12 0.26 -0.11 -0.09 0.14 15 1 -0.09 0.22 0.19 -0.21 0.08 0.16 -0.08 0.32 -0.01 16 1 0.17 -0.08 -0.26 -0.10 -0.12 -0.25 0.38 0.06 -0.04 7 8 9 AU AG AU Frequencies -- 460.8612 625.5879 669.4201 Red. masses -- 1.9617 1.5575 1.4873 Frc consts -- 0.2455 0.3591 0.3927 IR Inten -- 2.8965 0.0000 19.7982 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.05 0.03 -0.03 0.03 0.03 -0.03 0.05 0.03 2 6 0.10 -0.05 0.03 0.03 -0.03 -0.03 -0.03 0.05 0.03 3 1 0.30 0.05 0.18 -0.11 -0.05 -0.10 -0.06 0.11 0.17 4 1 0.06 -0.26 0.08 0.08 0.19 -0.03 -0.18 -0.10 0.10 5 1 0.30 0.05 0.18 0.11 0.05 0.10 -0.06 0.11 0.17 6 1 0.06 -0.26 0.08 -0.08 -0.19 0.03 -0.18 -0.10 0.10 7 6 -0.01 0.12 -0.06 -0.08 0.01 0.11 0.04 -0.07 -0.10 8 6 -0.10 -0.03 -0.01 -0.03 0.00 -0.03 0.01 0.00 0.02 9 1 -0.04 0.16 0.03 -0.03 -0.14 -0.19 -0.01 0.08 0.19 10 1 0.00 -0.18 0.21 0.05 -0.16 -0.47 -0.13 0.24 0.41 11 1 -0.33 -0.12 -0.14 -0.06 0.15 0.27 0.14 -0.13 -0.25 12 6 -0.01 0.12 -0.06 0.08 -0.01 -0.11 0.04 -0.07 -0.10 13 6 -0.10 -0.03 -0.01 0.03 0.00 0.03 0.01 0.00 0.02 14 1 -0.04 0.16 0.03 0.03 0.14 0.19 -0.01 0.08 0.19 15 1 0.00 -0.18 0.21 -0.05 0.16 0.47 -0.13 0.24 0.41 16 1 -0.33 -0.12 -0.14 0.06 -0.15 -0.27 0.14 -0.13 -0.25 10 11 12 AU AG AU Frequencies -- 789.7131 937.9773 938.0053 Red. masses -- 1.2163 1.3425 1.8284 Frc consts -- 0.4469 0.6959 0.9478 IR Inten -- 4.0458 0.0000 26.0778 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.07 0.01 0.02 0.01 0.11 0.06 0.01 2 6 0.04 -0.02 0.07 -0.01 -0.02 -0.01 0.11 0.06 0.01 3 1 0.05 -0.24 -0.39 0.03 0.03 0.01 0.14 0.07 0.00 4 1 -0.17 0.46 0.05 0.02 0.01 0.00 0.12 0.07 0.00 5 1 0.05 -0.24 -0.39 -0.03 -0.03 -0.01 0.14 0.07 0.00 6 1 -0.17 0.46 0.05 -0.02 -0.01 0.00 0.12 0.07 0.00 7 6 0.00 -0.01 -0.04 -0.01 0.01 0.03 -0.04 -0.07 -0.02 8 6 -0.02 0.01 -0.01 0.02 -0.06 -0.10 -0.10 0.00 0.06 9 1 -0.09 0.01 0.00 0.03 -0.01 0.00 0.03 -0.04 0.04 10 1 0.00 -0.01 0.12 -0.18 0.27 0.39 -0.18 0.08 -0.46 11 1 -0.10 -0.02 -0.05 -0.06 0.21 0.42 0.31 -0.13 -0.23 12 6 0.00 -0.01 -0.04 0.01 -0.01 -0.03 -0.04 -0.07 -0.02 13 6 -0.02 0.01 -0.01 -0.02 0.06 0.10 -0.10 0.00 0.06 14 1 -0.09 0.01 0.00 -0.03 0.01 0.00 0.03 -0.04 0.04 15 1 0.00 -0.01 0.12 0.18 -0.27 -0.39 -0.18 0.08 -0.46 16 1 -0.10 -0.02 -0.05 0.06 -0.21 -0.42 0.31 -0.13 -0.23 13 14 15 AU AG AG Frequencies -- 939.6182 941.5638 1002.7020 Red. masses -- 1.5271 1.4284 1.8390 Frc consts -- 0.7944 0.7461 1.0894 IR Inten -- 48.3570 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.04 0.00 0.00 0.11 -0.01 0.15 0.01 0.08 2 6 -0.07 -0.04 0.00 0.00 -0.11 0.01 -0.15 -0.01 -0.08 3 1 -0.09 -0.05 -0.01 0.19 0.19 0.11 0.03 -0.12 -0.18 4 1 -0.10 -0.04 0.00 -0.03 -0.10 0.04 0.37 0.32 -0.05 5 1 -0.09 -0.05 -0.01 -0.19 -0.19 -0.11 -0.03 0.12 0.18 6 1 -0.10 -0.04 0.00 0.03 0.10 -0.04 -0.37 -0.32 0.05 7 6 0.04 0.02 -0.03 -0.02 -0.03 -0.01 -0.02 -0.06 -0.03 8 6 0.03 0.07 0.09 -0.06 -0.04 0.03 -0.06 0.00 -0.01 9 1 -0.03 0.03 -0.01 0.23 0.01 0.07 -0.14 -0.14 -0.17 10 1 0.28 -0.33 -0.26 -0.24 0.23 -0.26 -0.14 0.13 0.11 11 1 -0.03 -0.20 -0.40 0.38 -0.03 -0.01 0.02 -0.10 -0.22 12 6 0.04 0.02 -0.03 0.02 0.03 0.01 0.02 0.06 0.03 13 6 0.03 0.07 0.09 0.06 0.04 -0.03 0.06 0.00 0.01 14 1 -0.03 0.03 -0.01 -0.23 -0.01 -0.07 0.14 0.14 0.17 15 1 0.28 -0.33 -0.26 0.24 -0.23 0.26 0.14 -0.13 -0.11 16 1 -0.03 -0.20 -0.40 -0.38 0.03 0.01 -0.02 0.10 0.22 16 17 18 AG AU AG Frequencies -- 1033.5030 1035.4044 1042.2124 Red. masses -- 2.4538 1.0885 1.3368 Frc consts -- 1.5442 0.6875 0.8555 IR Inten -- 0.0000 19.2702 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.14 -0.15 0.01 0.00 0.00 0.00 0.04 0.06 2 6 -0.15 0.14 0.15 0.01 0.00 0.00 0.00 -0.04 -0.06 3 1 0.35 -0.08 -0.08 -0.08 0.01 0.03 -0.05 -0.02 -0.05 4 1 0.16 -0.24 -0.13 0.11 0.04 -0.03 0.03 0.12 0.04 5 1 -0.35 0.08 0.08 -0.08 0.01 0.03 0.05 0.02 0.05 6 1 -0.16 0.24 0.13 0.11 0.04 -0.03 -0.03 -0.12 -0.04 7 6 -0.02 0.00 0.02 -0.02 0.01 0.05 0.02 -0.05 -0.08 8 6 -0.03 -0.02 0.00 0.00 0.01 -0.01 -0.01 0.01 0.01 9 1 -0.04 0.10 0.21 0.06 -0.26 -0.48 -0.20 0.24 0.50 10 1 -0.03 -0.03 -0.27 -0.03 0.07 0.24 0.05 -0.09 -0.15 11 1 0.02 0.11 0.24 0.02 -0.15 -0.30 -0.10 0.13 0.24 12 6 0.02 0.00 -0.02 -0.02 0.01 0.05 -0.02 0.05 0.08 13 6 0.03 0.02 0.00 0.00 0.01 -0.01 0.01 -0.01 -0.01 14 1 0.04 -0.10 -0.21 0.06 -0.26 -0.48 0.20 -0.24 -0.50 15 1 0.03 0.03 0.27 -0.03 0.07 0.24 -0.05 0.09 0.15 16 1 -0.02 -0.11 -0.24 0.02 -0.15 -0.30 0.10 -0.13 -0.24 19 20 21 AU AG AU Frequencies -- 1067.6916 1203.2861 1250.2033 Red. masses -- 1.3451 2.0953 1.4164 Frc consts -- 0.9035 1.7875 1.3044 IR Inten -- 9.3730 0.0000 0.7363 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.00 0.02 0.13 -0.08 0.02 0.05 -0.05 2 6 -0.06 -0.04 0.00 -0.02 -0.13 0.08 0.02 0.05 -0.05 3 1 0.28 -0.05 -0.11 0.24 0.27 0.16 0.44 0.12 -0.02 4 1 -0.30 -0.04 0.07 0.07 -0.18 -0.04 -0.43 -0.08 0.11 5 1 0.28 -0.05 -0.11 -0.24 -0.27 -0.16 0.44 0.12 -0.02 6 1 -0.30 -0.04 0.07 -0.07 0.18 0.04 -0.43 -0.08 0.11 7 6 0.02 0.08 0.00 -0.06 -0.13 0.04 -0.05 -0.07 0.05 8 6 -0.01 -0.05 0.02 0.05 0.06 -0.01 0.04 0.03 -0.01 9 1 0.39 0.03 -0.11 -0.28 -0.15 0.00 -0.07 -0.10 -0.02 10 1 -0.13 0.15 -0.07 0.19 -0.16 0.14 0.13 -0.12 0.06 11 1 0.29 -0.03 0.01 -0.26 0.00 -0.08 -0.14 0.00 -0.03 12 6 0.02 0.08 0.00 0.06 0.13 -0.04 -0.05 -0.07 0.05 13 6 -0.01 -0.05 0.02 -0.05 -0.06 0.01 0.04 0.03 -0.01 14 1 0.39 0.03 -0.11 0.28 0.15 0.00 -0.07 -0.10 -0.02 15 1 -0.13 0.15 -0.07 -0.19 0.16 -0.14 0.13 -0.12 0.06 16 1 0.29 -0.03 0.01 0.26 0.00 0.08 -0.14 0.00 -0.03 22 23 24 AU AG AG Frequencies -- 1287.1784 1323.2153 1339.0552 Red. masses -- 1.2796 1.1045 1.2616 Frc consts -- 1.2491 1.1394 1.3328 IR Inten -- 6.3550 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.04 0.02 -0.01 0.04 0.00 -0.02 0.04 2 6 -0.09 0.02 0.04 -0.02 0.01 -0.04 0.00 0.02 -0.04 3 1 0.43 0.00 -0.15 0.38 -0.05 -0.16 0.22 -0.07 -0.11 4 1 0.46 -0.01 -0.13 -0.45 0.11 0.17 -0.14 0.07 0.07 5 1 0.43 0.00 -0.15 -0.38 0.05 0.16 -0.22 0.07 0.11 6 1 0.46 -0.01 -0.13 0.45 -0.11 -0.17 0.14 -0.07 -0.07 7 6 -0.01 -0.04 -0.02 -0.02 0.01 0.00 -0.01 -0.06 0.03 8 6 0.01 0.02 -0.01 0.02 -0.02 0.02 -0.02 0.06 -0.04 9 1 0.17 0.01 0.07 -0.23 -0.04 -0.08 0.55 0.00 0.15 10 1 0.05 -0.03 0.09 0.05 -0.05 0.03 0.02 -0.01 0.02 11 1 -0.05 0.00 -0.05 0.13 -0.01 0.04 -0.25 0.02 -0.09 12 6 -0.01 -0.04 -0.02 0.02 -0.01 0.00 0.01 0.06 -0.03 13 6 0.01 0.02 -0.01 -0.02 0.02 -0.02 0.02 -0.06 0.04 14 1 0.17 0.01 0.07 0.23 0.04 0.08 -0.55 0.00 -0.15 15 1 0.05 -0.03 0.09 -0.05 0.05 -0.03 -0.02 0.01 -0.02 16 1 -0.05 0.00 -0.05 -0.13 0.01 -0.04 0.25 -0.02 0.09 25 26 27 AU AG AG Frequencies -- 1342.9677 1382.4882 1473.6680 Red. masses -- 1.2418 1.4147 1.1820 Frc consts -- 1.3195 1.5930 1.5124 IR Inten -- 1.4640 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 0.13 0.02 -0.03 0.03 -0.01 -0.01 2 6 0.03 -0.02 0.00 -0.13 -0.02 0.03 -0.03 0.01 0.01 3 1 -0.19 -0.03 0.04 -0.44 0.06 0.20 -0.09 0.07 0.17 4 1 -0.07 0.00 0.03 -0.43 0.05 0.14 0.01 0.17 -0.03 5 1 -0.19 -0.03 0.04 0.44 -0.06 -0.20 0.09 -0.07 -0.17 6 1 -0.07 0.00 0.03 0.43 -0.05 -0.14 -0.01 -0.17 0.03 7 6 0.01 -0.05 0.03 0.01 -0.01 0.02 -0.07 0.00 -0.02 8 6 -0.03 0.06 -0.04 -0.01 0.01 -0.01 -0.02 0.02 -0.01 9 1 0.56 0.02 0.16 0.01 -0.01 0.02 0.17 0.04 0.04 10 1 -0.03 0.04 -0.04 -0.07 0.07 -0.09 0.23 -0.33 0.24 11 1 -0.30 0.02 -0.10 -0.14 0.00 -0.02 0.39 0.08 0.08 12 6 0.01 -0.05 0.03 -0.01 0.01 -0.02 0.07 0.00 0.02 13 6 -0.03 0.06 -0.04 0.01 -0.01 0.01 0.02 -0.02 0.01 14 1 0.56 0.02 0.16 -0.01 0.01 -0.02 -0.17 -0.04 -0.04 15 1 -0.03 0.04 -0.04 0.07 -0.07 0.09 -0.23 0.33 -0.24 16 1 -0.30 0.02 -0.10 0.14 0.00 0.02 -0.39 -0.08 -0.08 28 29 30 AU AG AU Frequencies -- 1476.0226 1508.7622 1523.3472 Red. masses -- 1.1824 1.1081 1.1065 Frc consts -- 1.5178 1.4862 1.5129 IR Inten -- 1.5175 0.0000 5.5703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.03 -0.05 -0.02 -0.02 -0.06 -0.02 2 6 -0.03 0.01 0.00 0.03 0.05 0.02 -0.02 -0.06 -0.02 3 1 0.08 -0.03 -0.10 0.19 0.19 0.40 0.16 0.20 0.42 4 1 -0.01 -0.12 0.01 0.01 0.47 -0.11 -0.01 0.48 -0.11 5 1 0.08 -0.03 -0.10 -0.19 -0.19 -0.40 0.16 0.20 0.42 6 1 -0.01 -0.12 0.01 -0.01 -0.47 0.11 -0.01 0.48 -0.11 7 6 0.07 0.00 0.02 0.02 0.00 0.00 0.01 0.00 0.00 8 6 0.02 -0.02 0.02 0.01 -0.01 0.01 0.01 0.00 0.00 9 1 -0.20 -0.04 -0.05 -0.05 0.00 0.00 -0.02 0.01 0.01 10 1 -0.24 0.35 -0.25 -0.07 0.10 -0.08 -0.04 0.06 -0.05 11 1 -0.41 -0.08 -0.08 -0.11 -0.02 -0.01 -0.08 -0.01 -0.01 12 6 0.07 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 13 6 0.02 -0.02 0.02 -0.01 0.01 -0.01 0.01 0.00 0.00 14 1 -0.20 -0.04 -0.05 0.05 0.00 0.00 -0.02 0.01 0.01 15 1 -0.24 0.35 -0.25 0.07 -0.10 0.08 -0.04 0.06 -0.05 16 1 -0.41 -0.08 -0.08 0.11 0.02 0.01 -0.08 -0.01 -0.01 31 32 33 AG AU AG Frequencies -- 1731.2917 1734.5051 3021.7144 Red. masses -- 4.4562 4.5069 1.0616 Frc consts -- 7.8697 7.9888 5.7109 IR Inten -- 0.0000 18.1676 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.01 -0.05 0.00 -0.01 -0.01 -0.03 -0.04 2 6 -0.04 0.00 -0.01 -0.05 0.00 -0.01 0.01 0.03 0.04 3 1 -0.11 -0.02 -0.01 0.13 0.03 0.00 -0.04 0.29 -0.15 4 1 0.10 0.02 -0.02 -0.07 -0.03 0.00 0.18 0.10 0.59 5 1 0.11 0.02 0.01 0.13 0.03 0.00 0.04 -0.29 0.15 6 1 -0.10 -0.02 0.02 -0.07 -0.03 0.00 -0.18 -0.10 -0.59 7 6 -0.27 0.05 -0.11 0.27 -0.05 0.11 0.00 0.00 0.00 8 6 0.23 -0.08 0.11 -0.23 0.08 -0.11 0.00 0.00 0.00 9 1 0.25 0.15 0.00 -0.26 -0.15 0.00 0.00 0.01 -0.01 10 1 0.02 0.29 -0.14 -0.02 -0.29 0.14 0.00 0.00 0.00 11 1 -0.30 -0.20 0.01 0.30 0.19 -0.01 0.00 -0.01 0.00 12 6 0.27 -0.05 0.11 0.27 -0.05 0.11 0.00 0.00 0.00 13 6 -0.23 0.08 -0.11 -0.23 0.08 -0.11 0.00 0.00 0.00 14 1 -0.25 -0.15 0.00 -0.26 -0.15 0.00 0.00 -0.01 0.01 15 1 -0.02 -0.29 0.14 -0.02 -0.29 0.14 0.00 0.00 0.00 16 1 0.30 0.20 -0.01 0.30 0.19 -0.01 0.00 0.01 0.00 34 35 36 AU AG AU Frequencies -- 3031.1852 3059.8150 3079.8770 Red. masses -- 1.0611 1.0986 1.1027 Frc consts -- 5.7441 6.0600 6.1629 IR Inten -- 53.4511 0.0000 35.7997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.03 0.01 -0.04 0.05 0.01 -0.04 0.05 2 6 -0.01 -0.04 -0.03 -0.01 0.04 -0.05 0.01 -0.04 0.05 3 1 -0.05 0.34 -0.18 -0.07 0.56 -0.27 -0.07 0.52 -0.25 4 1 0.17 0.09 0.56 -0.09 -0.06 -0.30 -0.11 -0.07 -0.35 5 1 -0.05 0.34 -0.18 0.07 -0.56 0.27 -0.07 0.52 -0.25 6 1 0.17 0.09 0.56 0.09 0.06 0.30 -0.11 -0.07 -0.35 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 -0.05 0.02 0.00 -0.10 0.05 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 11 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 0.05 -0.02 0.00 -0.10 0.05 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 0.01 37 38 39 AG AU AU Frequencies -- 3135.5828 3136.7003 3155.0937 Red. masses -- 1.0834 1.0834 1.0663 Frc consts -- 6.2759 6.2804 6.2539 IR Inten -- 0.0000 56.2938 14.7105 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 3 1 0.00 0.04 -0.02 -0.01 0.09 -0.04 0.00 0.00 0.00 4 1 -0.01 -0.01 -0.03 -0.02 -0.01 -0.05 -0.01 0.00 -0.01 5 1 0.00 -0.04 0.02 -0.01 0.09 -0.04 0.00 0.00 0.00 6 1 0.01 0.01 0.03 -0.02 -0.01 -0.05 -0.01 0.00 -0.01 7 6 0.00 -0.05 0.03 0.00 -0.05 0.03 0.01 -0.01 0.01 8 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.02 -0.02 9 1 0.00 0.60 -0.31 0.00 0.60 -0.30 0.00 0.15 -0.08 10 1 -0.14 -0.09 0.01 -0.14 -0.09 0.01 0.34 0.23 -0.02 11 1 0.00 0.09 -0.04 0.00 0.08 -0.04 0.02 -0.49 0.26 12 6 0.00 0.05 -0.03 0.00 -0.05 0.03 0.01 -0.01 0.01 13 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.02 -0.02 14 1 0.00 -0.60 0.31 0.00 0.60 -0.30 0.00 0.15 -0.08 15 1 0.14 0.09 -0.01 -0.14 -0.09 0.01 0.34 0.23 -0.02 16 1 0.00 -0.09 0.04 0.00 0.08 -0.04 0.02 -0.49 0.26 40 41 42 AG AG AU Frequencies -- 3155.3531 3233.5433 3233.5709 Red. masses -- 1.0666 1.1155 1.1155 Frc consts -- 6.2564 6.8719 6.8722 IR Inten -- 0.0000 0.0000 45.5021 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 4 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 6 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 8 6 0.04 -0.02 0.02 -0.04 -0.06 0.02 -0.04 -0.06 0.02 9 1 0.00 -0.15 0.08 0.00 0.07 -0.03 0.00 0.07 -0.04 10 1 -0.34 -0.23 0.02 0.47 0.30 -0.01 0.47 0.30 -0.01 11 1 -0.02 0.49 -0.26 -0.03 0.37 -0.20 -0.03 0.38 -0.20 12 6 0.01 -0.01 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 13 6 -0.04 0.02 -0.02 0.04 0.06 -0.02 -0.04 -0.06 0.02 14 1 0.00 0.15 -0.08 0.00 -0.07 0.03 0.00 0.07 -0.04 15 1 0.34 0.23 -0.02 -0.47 -0.30 0.01 0.47 0.30 -0.01 16 1 0.02 -0.49 0.26 0.03 -0.37 0.20 -0.03 0.38 -0.20 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 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 -- 110.811621352.438801373.44495 X 0.99975 -0.02211 0.00419 Y 0.01821 0.90431 0.42649 Z -0.01321 -0.42631 0.90448 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78163 0.06404 0.06306 Rotational constants (GHZ): 16.28657 1.33443 1.31403 Zero-point vibrational energy 374026.6 (Joules/Mol) 89.39449 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 103.26 111.46 174.17 314.23 501.89 (Kelvin) 564.22 663.08 900.08 963.14 1136.22 1349.54 1349.58 1351.90 1354.70 1442.66 1486.98 1489.71 1499.51 1536.17 1731.26 1798.76 1851.96 1903.81 1926.60 1932.23 1989.09 2120.28 2123.66 2170.77 2191.75 2490.94 2495.56 4347.57 4361.19 4402.39 4431.25 4511.40 4513.01 4539.47 4539.84 4652.34 4652.38 Zero-point correction= 0.142459 (Hartree/Particle) Thermal correction to Energy= 0.149825 Thermal correction to Enthalpy= 0.150770 Thermal correction to Gibbs Free Energy= 0.110814 Sum of electronic and zero-point Energies= -234.469243 Sum of electronic and thermal Energies= -234.461877 Sum of electronic and thermal Enthalpies= -234.460933 Sum of electronic and thermal Free Energies= -234.500889 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.017 25.477 84.095 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.239 19.516 18.142 Vibration 1 0.598 1.967 4.104 Vibration 2 0.599 1.964 3.954 Vibration 3 0.609 1.932 3.084 Vibration 4 0.646 1.813 1.972 Vibration 5 0.726 1.578 1.171 Vibration 6 0.760 1.487 0.992 Vibration 7 0.819 1.337 0.764 Q Log10(Q) Ln(Q) Total Bot 0.107012D-50 -50.970567 -117.364068 Total V=0 0.359728D+15 14.555974 33.516368 Vib (Bot) 0.225441D-63 -63.646968 -146.552559 Vib (Bot) 1 0.287313D+01 0.458355 1.055402 Vib (Bot) 2 0.265941D+01 0.424786 0.978106 Vib (Bot) 3 0.168776D+01 0.227310 0.523401 Vib (Bot) 4 0.906301D+00 -0.042728 -0.098384 Vib (Bot) 5 0.529303D+00 -0.276295 -0.636194 Vib (Bot) 6 0.457108D+00 -0.339982 -0.782837 Vib (Bot) 7 0.368803D+00 -0.433206 -0.997493 Vib (V=0) 0.757832D+02 1.879573 4.327877 Vib (V=0) 1 0.341631D+01 0.533558 1.228562 Vib (V=0) 2 0.320601D+01 0.505965 1.165027 Vib (V=0) 3 0.226026D+01 0.354159 0.815481 Vib (V=0) 4 0.153508D+01 0.186130 0.428580 Vib (V=0) 5 0.122812D+01 0.089242 0.205486 Vib (V=0) 6 0.117746D+01 0.070945 0.163357 Vib (V=0) 7 0.112130D+01 0.049722 0.114490 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162407D+06 5.210603 11.997858 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012247 0.000025638 0.000025184 2 6 -0.000012247 -0.000025638 -0.000025184 3 1 -0.000000721 -0.000006240 0.000005406 4 1 0.000007581 -0.000008875 0.000000889 5 1 0.000000721 0.000006240 -0.000005406 6 1 -0.000007581 0.000008875 -0.000000889 7 6 -0.000018516 -0.000009502 -0.000030417 8 6 0.000014212 -0.000013035 -0.000000018 9 1 0.000006762 -0.000001076 0.000002654 10 1 -0.000009014 0.000011699 -0.000001585 11 1 -0.000002169 0.000012678 0.000008508 12 6 0.000018516 0.000009502 0.000030417 13 6 -0.000014212 0.000013035 0.000000018 14 1 -0.000006762 0.000001076 -0.000002654 15 1 0.000009014 -0.000011699 0.000001585 16 1 0.000002169 -0.000012678 -0.000008508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030417 RMS 0.000012731 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 --- 0.00049 0.00064 0.00135 0.00350 0.01126 Eigenvalues --- 0.01234 0.01445 0.02846 0.02991 0.03451 Eigenvalues --- 0.04588 0.04843 0.06013 0.06189 0.06662 Eigenvalues --- 0.07620 0.08225 0.08777 0.08853 0.11709 Eigenvalues --- 0.13021 0.14214 0.15229 0.17120 0.17257 Eigenvalues --- 0.20245 0.21390 0.24103 0.30929 0.43233 Eigenvalues --- 0.50998 0.58313 0.58587 0.69768 0.74496 Eigenvalues --- 0.81610 0.82321 0.84107 0.95182 0.96754 Eigenvalues --- 1.48143 1.48163 Angle between quadratic step and forces= 69.86 degrees. ClnCor: largest displacement from symmetrization is 4.41D-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 -1.06724 0.00001 0.00000 0.00008 0.00007 -1.06717 Y1 0.73302 0.00003 0.00000 0.00003 0.00002 0.73304 Z1 0.68073 0.00003 0.00000 0.00012 0.00012 0.68084 X2 1.06724 -0.00001 0.00000 -0.00008 -0.00007 1.06717 Y2 -0.73302 -0.00003 0.00000 -0.00003 -0.00002 -0.73304 Z2 -0.68073 -0.00003 0.00000 -0.00012 -0.00012 -0.68084 X3 -1.31841 0.00000 0.00000 0.00004 0.00003 -1.31838 Y3 2.58805 -0.00001 0.00000 0.00002 0.00001 2.58806 Z3 -0.21428 0.00001 0.00000 0.00015 0.00015 -0.21413 X4 -0.46255 0.00001 0.00000 0.00027 0.00025 -0.46230 Y4 1.09272 -0.00001 0.00000 -0.00014 -0.00014 1.09258 Z4 2.63615 0.00000 0.00000 0.00008 0.00008 2.63623 X5 1.31841 0.00000 0.00000 -0.00004 -0.00003 1.31838 Y5 -2.58805 0.00001 0.00000 -0.00002 -0.00001 -2.58806 Z5 0.21428 -0.00001 0.00000 -0.00015 -0.00015 0.21413 X6 0.46255 -0.00001 0.00000 -0.00027 -0.00025 0.46230 Y6 -1.09272 0.00001 0.00000 0.00014 0.00014 -1.09258 Z6 -2.63615 0.00000 0.00000 -0.00008 -0.00008 -2.63623 X7 -3.53599 -0.00002 0.00000 0.00006 0.00007 -3.53592 Y7 -0.67579 -0.00001 0.00000 -0.00005 -0.00008 -0.67587 Z7 0.68143 -0.00003 0.00000 0.00002 0.00000 0.68144 X8 -5.67448 0.00001 0.00000 0.00014 0.00014 -5.67434 Y8 0.13128 -0.00001 0.00000 -0.00011 -0.00015 0.13113 Z8 -0.37954 0.00000 0.00000 -0.00013 -0.00016 -0.37969 X9 -3.51771 0.00001 0.00000 0.00015 0.00016 -3.51755 Y9 -2.51318 0.00000 0.00000 0.00010 0.00007 -2.51311 Z9 1.62014 0.00000 0.00000 0.00033 0.00032 1.62046 X10 -7.39902 -0.00001 0.00000 -0.00005 -0.00004 -7.39906 Y10 -0.98288 0.00001 0.00000 0.00016 0.00011 -0.98277 Z10 -0.32547 0.00000 0.00000 -0.00009 -0.00012 -0.32559 X11 -5.78590 0.00000 0.00000 0.00023 0.00022 -5.78567 Y11 1.94736 0.00001 0.00000 -0.00003 -0.00007 1.94729 Z11 -1.33897 0.00001 0.00000 -0.00003 -0.00006 -1.33902 X12 3.53599 0.00002 0.00000 -0.00006 -0.00007 3.53592 Y12 0.67579 0.00001 0.00000 0.00005 0.00008 0.67587 Z12 -0.68143 0.00003 0.00000 -0.00002 0.00000 -0.68144 X13 5.67448 -0.00001 0.00000 -0.00014 -0.00014 5.67434 Y13 -0.13128 0.00001 0.00000 0.00011 0.00015 -0.13113 Z13 0.37954 0.00000 0.00000 0.00013 0.00016 0.37969 X14 3.51771 -0.00001 0.00000 -0.00015 -0.00016 3.51755 Y14 2.51318 0.00000 0.00000 -0.00010 -0.00007 2.51311 Z14 -1.62014 0.00000 0.00000 -0.00033 -0.00032 -1.62046 X15 7.39902 0.00001 0.00000 0.00005 0.00004 7.39906 Y15 0.98288 -0.00001 0.00000 -0.00016 -0.00011 0.98277 Z15 0.32547 0.00000 0.00000 0.00009 0.00012 0.32559 X16 5.78590 0.00000 0.00000 -0.00023 -0.00022 5.78567 Y16 -1.94736 -0.00001 0.00000 0.00003 0.00007 -1.94729 Z16 1.33897 -0.00001 0.00000 0.00003 0.00006 1.33902 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000315 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-1.304418D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP70|Freq|RB3LYP|6-31G(d)|C6H10|BL2011|16- Mar-2014|0||# freq b3lyp/6-31g(d) geom=connectivity||opt_anti2_631gfre q_bchl||0,1|C,-0.5647573,0.38789767,0.36022461|C,0.5647573,-0.38789767 ,-0.36022461|H,-0.69767053,1.36953918,-0.11339327|H,-0.2447686,0.57824 202,1.39499166|H,0.69767053,-1.36953918,0.11339327|H,0.2447686,-0.5782 4202,-1.39499166|C,-1.87116271,-0.35761447,0.36059944|C,-3.00280446,0. 06947006,-0.20084194|H,-1.86149074,-1.32991975,0.85734327|H,-3.9153925 6,-0.52012027,-0.1722311|H,-3.06176394,1.03049893,-0.70855141|C,1.8711 6271,0.35761447,-0.36059944|C,3.00280446,-0.06947006,0.20084194|H,1.86 149074,1.32991975,-0.85734327|H,3.91539256,0.52012027,0.1722311|H,3.06 176394,-1.03049893,0.70855141||Version=EM64W-G09RevD.01|State=1-AG|HF= -234.6117022|RMSD=4.251e-009|RMSF=1.273e-005|ZeroPoint=0.1424592|Therm al=0.1498254|Dipole=0.,0.,0.|DipoleDeriv=0.019646,-0.01587,-0.0085712, -0.0953094,0.1134871,0.0129146,-0.0322198,0.0062491,0.1781796,0.019646 ,-0.0158701,-0.0085712,-0.0953093,0.1134871,0.0129146,-0.0322199,0.006 2491,0.1781795,-0.001325,0.0276864,0.0028543,0.0052184,-0.1264524,0.04 94124,0.0107062,0.0858857,0.0042736,-0.041664,-0.0168963,-0.0654631,-0 .0408392,0.0372615,-0.037077,-0.0278323,-0.0519976,-0.1269897,-0.00132 51,0.0276864,0.0028543,0.0052183,-0.1264524,0.0494124,0.0107062,0.0858 857,0.0042736,-0.041664,-0.0168963,-0.0654631,-0.0408392,0.0372615,-0. 037077,-0.0278322,-0.0519977,-0.1269897,0.2052753,0.0306767,0.0958189, 0.2271347,0.083166,-0.1166417,0.1042519,-0.1130959,-0.0785546,-0.14475 15,0.0776044,0.035211,0.034204,0.0401013,-0.1412493,0.034374,-0.152506 8,-0.2158045,0.004397,0.0022448,-0.028448,-0.0390053,-0.0955772,0.0972 988,-0.0288589,0.0919366,0.0500593,-0.0896909,-0.0686644,-0.0246057,-0 .0988902,0.0159518,0.0363729,-0.0359353,0.0445201,0.115097,0.0481131,- 0.0367816,-0.0067962,0.007487,-0.0679382,0.0989693,-0.0244858,0.089008 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never be content with what you have. -- Doris Mortman Job cpu time: 0 days 0 hours 2 minutes 0.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 16 16:31:01 2014.