Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1364. 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 25-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\am1410\3rdyearphylab\MAM_15HEXADIENE_FREQ_631G(D)_ANTI2.ch k 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; --------------- Anti 631Gd freq --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.71916 1.28701 -0.10156 C 1.58622 0.88484 -0.67854 H 3.10765 0.80291 0.79265 H 3.30564 2.11049 -0.5005 H 1.23549 1.40221 -1.57379 C 0.7124 -0.23711 -0.18833 C -0.7124 0.23711 0.18833 H 1.18124 -0.72044 0.67894 H 0.62302 -1.00725 -0.96826 H -0.62302 1.00725 0.96826 H -1.18124 0.72044 -0.67894 C -1.58622 -0.88484 0.67854 C -2.71916 -1.28701 0.10156 H -1.23549 -1.40221 1.57379 H -3.30564 -2.11049 0.5005 H -3.10765 -0.80291 -0.79265 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 2.719162 1.287005 -0.101556 2 6 0 1.586222 0.884841 -0.678538 3 1 0 3.107653 0.802906 0.792650 4 1 0 3.305643 2.110492 -0.500501 5 1 0 1.235494 1.402207 -1.573794 6 6 0 0.712397 -0.237106 -0.188329 7 6 0 -0.712397 0.237106 0.188329 8 1 0 1.181240 -0.720438 0.678936 9 1 0 0.623018 -1.007246 -0.968255 10 1 0 -0.623018 1.007246 0.968255 11 1 0 -1.181240 0.720438 -0.678936 12 6 0 -1.586222 -0.884841 0.678538 13 6 0 -2.719162 -1.287005 0.101556 14 1 0 -1.235494 -1.402207 1.573794 15 1 0 -3.305643 -2.110492 0.500501 16 1 0 -3.107653 -0.802906 -0.792650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333491 0.000000 3 H 1.088523 2.117985 0.000000 4 H 1.086852 2.119039 1.849654 0.000000 5 H 2.093329 1.091861 3.076394 2.437036 0.000000 6 C 2.521418 1.504207 2.789480 3.511921 2.209183 7 C 3.600266 2.540604 3.908723 4.486503 2.873468 8 H 2.646545 2.140950 2.458572 3.730727 3.095700 9 H 3.226232 2.142823 3.542718 4.139512 2.558763 10 H 3.520359 2.758197 3.740387 4.336908 3.173653 11 H 3.983403 2.772341 4.535082 4.700660 2.665742 12 C 4.884853 3.877864 4.989386 5.855980 4.273835 13 C 6.020145 4.884853 6.228733 6.942891 5.067343 14 H 5.067343 4.273835 4.933116 6.104398 4.886495 15 H 6.942891 5.855980 7.050078 7.907453 6.104398 16 H 6.228733 4.989386 6.612249 7.050078 4.933116 6 7 8 9 10 6 C 0.000000 7 C 1.548156 0.000000 8 H 1.097986 2.177946 0.000000 9 H 1.099722 2.160887 1.762699 0.000000 10 H 2.160887 1.099722 2.514745 3.059551 0.000000 11 H 2.177946 1.097986 3.082410 2.514745 1.762699 12 C 2.540604 1.504207 2.772341 2.758197 2.142823 13 C 3.600266 2.521418 3.983403 3.520359 3.226232 14 H 2.873468 2.209183 2.665742 3.173653 2.558763 15 H 4.486503 3.511921 4.700660 4.336908 4.139512 16 H 3.908723 2.789480 4.535082 3.740387 3.542718 11 12 13 14 15 11 H 0.000000 12 C 2.140950 0.000000 13 C 2.646545 1.333491 0.000000 14 H 3.095700 1.091861 2.093329 0.000000 15 H 3.730727 2.119039 1.086852 2.437036 0.000000 16 H 2.458572 2.117985 1.088523 3.076394 1.849654 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 2.719162 1.287005 -0.101556 2 6 0 1.586222 0.884841 -0.678538 3 1 0 3.107653 0.802906 0.792650 4 1 0 3.305643 2.110492 -0.500501 5 1 0 1.235494 1.402207 -1.573794 6 6 0 0.712397 -0.237106 -0.188329 7 6 0 -0.712397 0.237106 0.188329 8 1 0 1.181240 -0.720438 0.678936 9 1 0 0.623018 -1.007246 -0.968255 10 1 0 -0.623018 1.007246 0.968255 11 1 0 -1.181240 0.720438 -0.678936 12 6 0 -1.586222 -0.884841 0.678538 13 6 0 -2.719162 -1.287005 0.101556 14 1 0 -1.235494 -1.402207 1.573794 15 1 0 -3.305643 -2.110492 0.500501 16 1 0 -3.107653 -0.802906 -0.792650 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2859659 1.3346239 1.3141154 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 211.4835581910 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) = -234.611704113 A.U. after 13 cycles NFock= 13 Conv=0.45D-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= 7.15D+01 5.50D+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= 1.28D+01 9.00D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 8.36D-01 1.69D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.99D-03 1.13D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.22D-05 7.67D-04. 19 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.51D-08 2.98D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 7.28D-11 1.07D-06. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.06D-13 5.65D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 159 with 27 vectors. Isotropic polarizability for W= 0.000000 63.29 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 -- -10.18735 -10.18721 -10.18698 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80863 -0.76794 -0.70912 -0.63048 Alpha occ. eigenvalues -- -0.55583 -0.54728 -0.47483 -0.45814 -0.43913 Alpha occ. eigenvalues -- -0.40105 -0.39951 -0.38017 -0.35062 -0.33830 Alpha occ. eigenvalues -- -0.32900 -0.25908 -0.24665 Alpha virt. eigenvalues -- 0.01999 0.02737 0.11001 0.11367 0.12808 Alpha virt. eigenvalues -- 0.14702 0.15082 0.15794 0.18785 0.18824 Alpha virt. eigenvalues -- 0.19145 0.20593 0.24363 0.29686 0.31245 Alpha virt. eigenvalues -- 0.37520 0.37740 0.48792 0.51656 0.53038 Alpha virt. eigenvalues -- 0.53189 0.54846 0.58054 0.60554 0.60763 Alpha virt. eigenvalues -- 0.65087 0.66976 0.67852 0.68783 0.70384 Alpha virt. eigenvalues -- 0.74653 0.76282 0.79369 0.83499 0.84896 Alpha virt. eigenvalues -- 0.86697 0.87551 0.90046 0.90130 0.93155 Alpha virt. eigenvalues -- 0.93337 0.95930 0.96573 0.99383 1.10443 Alpha virt. eigenvalues -- 1.17491 1.18917 1.30444 1.30946 1.33649 Alpha virt. eigenvalues -- 1.37830 1.47347 1.48769 1.60948 1.62179 Alpha virt. eigenvalues -- 1.67710 1.71130 1.75443 1.85549 1.90209 Alpha virt. eigenvalues -- 1.91164 1.94125 1.98929 1.99922 2.01720 Alpha virt. eigenvalues -- 2.08920 2.13628 2.20145 2.23348 2.25394 Alpha virt. eigenvalues -- 2.34875 2.35749 2.41838 2.46344 2.51970 Alpha virt. eigenvalues -- 2.59875 2.61696 2.78483 2.78808 2.85117 Alpha virt. eigenvalues -- 2.93624 4.10565 4.12831 4.18611 4.32136 Alpha virt. eigenvalues -- 4.39374 4.51479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007093 0.684976 0.368716 0.365375 -0.047492 -0.032340 2 C 0.684976 4.770295 -0.035267 -0.024709 0.367112 0.388351 3 H 0.368716 -0.035267 0.574914 -0.043770 0.006119 -0.012426 4 H 0.365375 -0.024709 -0.043770 0.568443 -0.008191 0.004904 5 H -0.047492 0.367112 0.006119 -0.008191 0.610138 -0.056910 6 C -0.032340 0.388351 -0.012426 0.004904 -0.056910 5.054641 7 C -0.001581 -0.041016 0.000191 -0.000103 -0.002111 0.351901 8 H -0.006775 -0.037950 0.007100 0.000054 0.005400 0.367805 9 H 0.000800 -0.032401 0.000155 -0.000207 -0.001941 0.363113 10 H 0.001643 0.000504 0.000065 -0.000050 -0.000168 -0.043997 11 H 0.000083 -0.002065 0.000019 0.000005 0.004044 -0.038443 12 C -0.000045 0.003956 -0.000008 0.000002 0.000031 -0.041016 13 C -0.000001 -0.000045 0.000000 0.000000 0.000000 -0.001581 14 H 0.000000 0.000031 0.000000 0.000000 0.000006 -0.002111 15 H 0.000000 0.000002 0.000000 0.000000 0.000000 -0.000103 16 H 0.000000 -0.000008 0.000000 0.000000 0.000000 0.000191 7 8 9 10 11 12 1 C -0.001581 -0.006775 0.000800 0.001643 0.000083 -0.000045 2 C -0.041016 -0.037950 -0.032401 0.000504 -0.002065 0.003956 3 H 0.000191 0.007100 0.000155 0.000065 0.000019 -0.000008 4 H -0.000103 0.000054 -0.000207 -0.000050 0.000005 0.000002 5 H -0.002111 0.005400 -0.001941 -0.000168 0.004044 0.000031 6 C 0.351901 0.367805 0.363113 -0.043997 -0.038443 -0.041016 7 C 5.054641 -0.038443 -0.043997 0.363113 0.367805 0.388351 8 H -0.038443 0.597681 -0.035486 -0.004587 0.005347 -0.002065 9 H -0.043997 -0.035486 0.596231 0.006297 -0.004587 0.000504 10 H 0.363113 -0.004587 0.006297 0.596231 -0.035486 -0.032401 11 H 0.367805 0.005347 -0.004587 -0.035486 0.597681 -0.037950 12 C 0.388351 -0.002065 0.000504 -0.032401 -0.037950 4.770295 13 C -0.032340 0.000083 0.001643 0.000800 -0.006775 0.684976 14 H -0.056910 0.004044 -0.000168 -0.001941 0.005400 0.367112 15 H 0.004904 0.000005 -0.000050 -0.000207 0.000054 -0.024709 16 H -0.012426 0.000019 0.000065 0.000155 0.007100 -0.035267 13 14 15 16 1 C -0.000001 0.000000 0.000000 0.000000 2 C -0.000045 0.000031 0.000002 -0.000008 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000006 0.000000 0.000000 6 C -0.001581 -0.002111 -0.000103 0.000191 7 C -0.032340 -0.056910 0.004904 -0.012426 8 H 0.000083 0.004044 0.000005 0.000019 9 H 0.001643 -0.000168 -0.000050 0.000065 10 H 0.000800 -0.001941 -0.000207 0.000155 11 H -0.006775 0.005400 0.000054 0.007100 12 C 0.684976 0.367112 -0.024709 -0.035267 13 C 5.007093 -0.047492 0.365375 0.368716 14 H -0.047492 0.610138 -0.008191 0.006119 15 H 0.365375 -0.008191 0.568443 -0.043770 16 H 0.368716 0.006119 -0.043770 0.574914 Mulliken charges: 1 1 C -0.340452 2 C -0.041766 3 H 0.134190 4 H 0.138247 5 H 0.123963 6 C -0.301980 7 C -0.301980 8 H 0.137768 9 H 0.150030 10 H 0.150030 11 H 0.137768 12 C -0.041766 13 C -0.340452 14 H 0.123963 15 H 0.138247 16 H 0.134190 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.068015 2 C 0.082197 6 C -0.014183 7 C -0.014183 12 C 0.082197 13 C -0.068015 APT charges: 1 1 C -0.106811 2 C 0.069778 3 H 0.017930 4 H 0.013854 5 H -0.013578 6 C 0.103792 7 C 0.103792 8 H -0.041192 9 H -0.043771 10 H -0.043771 11 H -0.041192 12 C 0.069778 13 C -0.106811 14 H -0.013578 15 H 0.013854 16 H 0.017930 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.075028 2 C 0.056200 6 C 0.018828 7 C 0.018828 12 C 0.056200 13 C -0.075028 Electronic spatial extent (au): = 926.3659 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= -38.9974 YY= -38.4904 ZZ= -37.2308 XY= 0.8659 XZ= 1.5897 YZ= -1.7372 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7578 YY= -0.2509 ZZ= 1.0087 XY= 0.8659 XZ= 1.5897 YZ= -1.7372 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= -894.6054 YYYY= -273.6796 ZZZZ= -110.5224 XXXY= -161.7184 XXXZ= 72.0891 YYYX= -182.8717 YYYZ= 22.1959 ZZZX= 52.1619 ZZZY= 27.7324 XXYY= -177.7680 XXZZ= -170.6216 YYZZ= -60.0916 XXYZ= 2.9475 YYXZ= 6.4894 ZZXY= -62.3615 N-N= 2.114835581910D+02 E-N=-9.649338806426D+02 KE= 2.322231243789D+02 Symmetry AG KE= 1.176807266627D+02 Symmetry AU KE= 1.145423977162D+02 Exact polarizability: 84.056 21.820 54.411 10.654 -5.431 51.408 Approx polarizability: 110.230 25.018 72.400 24.171 -3.889 76.443 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 --- -13.2888 -3.9101 0.0006 0.0009 0.0010 7.7548 Low frequencies --- 71.5381 79.8573 120.7456 Diagonal vibrational polarizability: 2.1999406 2.0415259 2.1158571 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 -- 71.5381 79.8573 120.6748 Red. masses -- 2.6857 2.6855 2.4774 Frc consts -- 0.0081 0.0101 0.0213 IR Inten -- 0.0167 0.1247 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.15 0.11 0.01 -0.08 0.16 0.14 -0.01 -0.08 2 6 0.05 -0.07 -0.06 0.04 0.06 0.02 0.00 0.10 0.10 3 1 -0.23 0.32 0.24 -0.09 -0.24 0.13 0.28 -0.10 -0.19 4 1 -0.15 0.18 0.12 0.09 -0.06 0.33 0.11 -0.02 -0.14 5 1 0.15 -0.23 -0.19 0.13 0.20 0.06 -0.12 0.18 0.20 6 6 0.08 -0.09 -0.05 -0.05 0.03 -0.18 0.05 0.07 0.12 7 6 0.08 -0.09 -0.05 -0.05 0.03 -0.18 -0.05 -0.07 -0.12 8 1 0.08 -0.06 -0.04 -0.11 -0.09 -0.22 0.00 0.21 0.23 9 1 0.09 -0.10 -0.04 -0.03 0.12 -0.28 0.25 -0.03 0.19 10 1 0.09 -0.10 -0.04 -0.03 0.12 -0.28 -0.25 0.03 -0.19 11 1 0.08 -0.06 -0.04 -0.11 -0.09 -0.22 0.00 -0.21 -0.23 12 6 0.05 -0.07 -0.06 0.04 0.06 0.02 0.00 -0.10 -0.10 13 6 -0.12 0.15 0.11 0.01 -0.08 0.16 -0.14 0.01 0.08 14 1 0.15 -0.23 -0.19 0.13 0.20 0.06 0.12 -0.18 -0.20 15 1 -0.15 0.18 0.12 0.09 -0.06 0.33 -0.11 0.02 0.14 16 1 -0.23 0.32 0.24 -0.09 -0.24 0.13 -0.28 0.10 0.19 4 5 6 AU AG AG Frequencies -- 218.4971 349.0313 393.9345 Red. masses -- 1.7731 2.4941 1.9798 Frc consts -- 0.0499 0.1790 0.1810 IR Inten -- 0.1549 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.02 0.14 0.08 0.00 0.05 0.09 -0.03 2 6 -0.06 0.05 0.08 0.16 0.05 -0.05 0.03 -0.09 0.11 3 1 0.21 -0.12 -0.21 0.02 0.26 0.15 0.33 0.19 -0.10 4 1 -0.19 0.22 0.07 0.24 -0.05 -0.13 -0.21 0.21 -0.16 5 1 -0.27 0.24 0.27 0.35 -0.09 -0.20 -0.08 -0.05 0.18 6 6 0.07 -0.11 -0.05 0.03 0.07 -0.08 -0.02 -0.10 -0.01 7 6 0.07 -0.11 -0.05 -0.03 -0.07 0.08 0.02 0.10 0.01 8 1 0.10 -0.16 -0.09 0.07 -0.05 -0.17 -0.12 -0.30 -0.07 9 1 0.11 -0.03 -0.12 0.01 0.17 -0.17 -0.14 0.04 -0.13 10 1 0.11 -0.03 -0.12 -0.01 -0.17 0.17 0.14 -0.04 0.13 11 1 0.10 -0.16 -0.09 -0.07 0.05 0.17 0.12 0.30 0.07 12 6 -0.06 0.05 0.08 -0.16 -0.05 0.05 -0.03 0.09 -0.11 13 6 -0.01 0.05 -0.02 -0.14 -0.08 0.00 -0.05 -0.09 0.03 14 1 -0.27 0.24 0.27 -0.35 0.09 0.20 0.08 0.05 -0.18 15 1 -0.19 0.22 0.07 -0.24 0.05 0.13 0.21 -0.21 0.16 16 1 0.21 -0.12 -0.21 -0.02 -0.26 -0.15 -0.33 -0.19 0.10 7 8 9 AU AG AU Frequencies -- 462.1694 626.0127 669.1261 Red. masses -- 1.9643 1.5545 1.4815 Frc consts -- 0.2472 0.3589 0.3908 IR Inten -- 2.8679 0.0000 19.9368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 0.02 -0.03 -0.03 -0.02 0.01 0.02 0.02 2 6 -0.05 0.06 -0.11 -0.09 0.03 0.10 0.08 -0.09 -0.06 3 1 -0.24 -0.30 -0.03 -0.14 0.22 0.17 0.21 -0.16 -0.17 4 1 0.05 -0.04 0.27 0.16 -0.32 -0.34 -0.26 0.33 0.25 5 1 -0.11 0.12 -0.05 0.05 -0.21 -0.09 -0.07 0.15 0.13 6 6 0.11 0.02 0.04 -0.04 0.03 0.02 -0.05 0.04 0.01 7 6 0.11 0.02 0.04 0.04 -0.03 -0.02 -0.05 0.04 0.01 8 1 0.23 0.24 0.11 -0.07 -0.13 -0.06 -0.12 0.14 0.10 9 1 0.16 -0.14 0.19 0.00 0.17 -0.13 -0.13 -0.10 0.15 10 1 0.16 -0.14 0.19 0.00 -0.17 0.13 -0.13 -0.10 0.15 11 1 0.23 0.24 0.11 0.07 0.13 0.06 -0.12 0.14 0.10 12 6 -0.05 0.06 -0.11 0.09 -0.03 -0.10 0.08 -0.09 -0.06 13 6 -0.07 -0.07 0.02 0.03 0.03 0.02 0.01 0.02 0.02 14 1 -0.11 0.12 -0.05 -0.05 0.21 0.09 -0.07 0.15 0.13 15 1 0.05 -0.04 0.27 -0.16 0.32 0.34 -0.26 0.33 0.25 16 1 -0.24 -0.30 -0.03 0.14 -0.22 -0.17 0.21 -0.16 -0.17 10 11 12 AU AU AG Frequencies -- 788.8098 937.2567 937.8973 Red. masses -- 1.2148 2.1112 1.3636 Frc consts -- 0.4454 1.0927 0.7067 IR Inten -- 4.0893 3.2863 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 -0.09 -0.07 0.04 0.04 -0.10 -0.04 2 6 0.01 -0.02 -0.03 -0.03 -0.08 0.04 -0.02 0.00 0.02 3 1 -0.07 -0.08 -0.03 0.30 0.10 -0.05 -0.06 0.36 0.25 4 1 -0.01 0.05 0.11 -0.34 -0.09 -0.37 -0.40 0.29 0.12 5 1 -0.08 -0.03 0.00 0.06 0.00 0.06 0.09 0.05 0.01 6 6 0.03 0.03 0.07 0.09 0.13 -0.04 -0.02 0.05 -0.02 7 6 0.03 0.03 0.07 0.09 0.13 -0.04 0.02 -0.05 0.02 8 1 0.19 -0.35 -0.23 0.14 0.15 -0.06 0.04 0.13 -0.01 9 1 -0.35 0.31 -0.16 0.11 0.14 -0.06 0.02 0.00 0.02 10 1 -0.35 0.31 -0.16 0.11 0.14 -0.06 -0.02 0.00 -0.02 11 1 0.19 -0.35 -0.23 0.14 0.15 -0.06 -0.04 -0.13 0.01 12 6 0.01 -0.02 -0.03 -0.03 -0.08 0.04 0.02 0.00 -0.02 13 6 -0.02 0.00 -0.01 -0.09 -0.07 0.04 -0.04 0.10 0.04 14 1 -0.08 -0.03 0.00 0.06 0.00 0.06 -0.09 -0.05 -0.01 15 1 -0.01 0.05 0.11 -0.34 -0.09 -0.37 0.40 -0.29 -0.12 16 1 -0.07 -0.08 -0.03 0.30 0.10 -0.05 0.06 -0.36 -0.25 13 14 15 AU AG AG Frequencies -- 939.6011 940.3825 1002.7843 Red. masses -- 1.3681 1.4076 1.8355 Frc consts -- 0.7116 0.7334 1.0875 IR Inten -- 70.5050 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.09 0.06 -0.05 -0.01 0.07 0.05 0.02 0.00 2 6 0.02 -0.01 -0.03 0.00 -0.04 0.00 -0.01 0.07 -0.01 3 1 0.21 -0.34 -0.28 0.40 0.01 -0.12 -0.08 0.17 0.14 4 1 0.31 -0.31 -0.23 -0.15 -0.15 -0.37 0.19 -0.09 -0.05 5 1 -0.02 0.01 0.00 0.17 0.13 0.03 0.05 0.25 0.07 6 6 -0.01 -0.02 0.01 -0.04 0.07 -0.05 -0.12 -0.11 -0.05 7 6 -0.01 -0.02 0.01 0.04 -0.07 0.05 0.12 0.11 0.05 8 1 -0.02 -0.03 0.00 0.07 0.25 -0.01 -0.10 0.17 0.10 9 1 -0.03 -0.02 0.01 0.00 -0.07 0.08 -0.21 -0.38 0.24 10 1 -0.03 -0.02 0.01 0.00 0.07 -0.08 0.21 0.38 -0.24 11 1 -0.02 -0.03 0.00 -0.07 -0.25 0.01 0.10 -0.17 -0.10 12 6 0.02 -0.01 -0.03 0.00 0.04 0.00 0.01 -0.07 0.01 13 6 -0.05 0.09 0.06 0.05 0.01 -0.07 -0.05 -0.02 0.00 14 1 -0.02 0.01 0.00 -0.17 -0.13 -0.03 -0.05 -0.25 -0.07 15 1 0.31 -0.31 -0.23 0.15 0.15 0.37 -0.19 0.09 0.05 16 1 0.21 -0.34 -0.28 -0.40 -0.01 0.12 0.08 -0.17 -0.14 16 17 18 AG AU AG Frequencies -- 1033.2705 1035.4352 1042.4518 Red. masses -- 2.4702 1.0884 1.3322 Frc consts -- 1.5539 0.6875 0.8530 IR Inten -- 0.0000 19.5595 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 2 6 -0.02 0.00 0.02 -0.03 0.02 0.04 0.05 -0.07 -0.05 3 1 -0.06 0.21 0.16 0.11 -0.25 -0.20 -0.17 0.17 0.16 4 1 0.02 -0.16 -0.22 -0.09 0.15 0.17 0.10 -0.12 -0.10 5 1 -0.10 0.16 0.14 0.21 -0.40 -0.30 -0.34 0.34 0.34 6 6 0.21 -0.12 -0.08 0.01 0.01 0.00 -0.02 0.06 0.04 7 6 -0.21 0.12 0.08 0.01 0.01 0.00 0.02 -0.06 -0.04 8 1 0.35 0.05 -0.07 -0.08 -0.01 0.03 -0.03 -0.07 -0.03 9 1 0.26 -0.19 -0.01 0.09 0.06 -0.06 -0.03 0.13 -0.03 10 1 -0.26 0.19 0.01 0.09 0.06 -0.06 0.03 -0.13 0.03 11 1 -0.35 -0.05 0.07 -0.08 -0.01 0.03 0.03 0.07 0.03 12 6 0.02 0.00 -0.02 -0.03 0.02 0.04 -0.05 0.07 0.05 13 6 0.02 0.03 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.00 14 1 0.10 -0.16 -0.14 0.21 -0.40 -0.30 0.34 -0.34 -0.34 15 1 -0.02 0.16 0.22 -0.09 0.15 0.17 -0.10 0.12 0.10 16 1 0.06 -0.21 -0.16 0.11 -0.25 -0.20 0.17 -0.17 -0.16 19 20 21 AU AG AU Frequencies -- 1068.1394 1203.0294 1249.9756 Red. masses -- 1.3545 2.1009 1.4157 Frc consts -- 0.9105 1.7915 1.3033 IR Inten -- 9.6756 0.0000 0.5864 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.04 0.02 0.06 -0.04 -0.02 -0.04 0.03 2 6 -0.02 0.08 -0.04 -0.01 -0.10 0.10 0.03 0.05 -0.08 3 1 0.27 0.10 -0.01 -0.23 -0.15 -0.04 0.12 0.07 0.01 4 1 -0.17 0.03 -0.12 0.22 0.02 0.18 -0.16 0.01 -0.10 5 1 0.36 0.13 -0.15 -0.20 -0.24 0.10 0.02 0.12 -0.04 6 6 -0.03 -0.06 0.02 -0.03 0.07 -0.13 -0.01 -0.02 0.07 7 6 -0.03 -0.06 0.02 0.03 -0.07 0.13 -0.01 -0.02 0.07 8 1 0.28 0.02 -0.10 0.09 0.38 -0.01 -0.33 -0.26 0.11 9 1 -0.26 -0.12 0.11 0.14 -0.13 0.05 0.39 0.19 -0.19 10 1 -0.26 -0.12 0.11 -0.14 0.13 -0.05 0.39 0.19 -0.19 11 1 0.28 0.02 -0.10 -0.09 -0.38 0.01 -0.33 -0.26 0.11 12 6 -0.02 0.08 -0.04 0.01 0.10 -0.10 0.03 0.05 -0.08 13 6 0.01 -0.03 0.04 -0.02 -0.06 0.04 -0.02 -0.04 0.03 14 1 0.36 0.13 -0.15 0.20 0.24 -0.10 0.02 0.12 -0.04 15 1 -0.17 0.03 -0.12 -0.22 -0.02 -0.18 -0.16 0.01 -0.10 16 1 0.27 0.10 -0.01 0.23 0.15 0.04 0.12 0.07 0.01 22 23 24 AU AG AG Frequencies -- 1289.0790 1322.6227 1338.1597 Red. masses -- 1.2803 1.1090 1.2579 Frc consts -- 1.2535 1.1430 1.3271 IR Inten -- 6.4935 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.02 0.03 0.00 0.03 -0.03 0.02 -0.06 2 6 -0.01 0.05 -0.01 -0.03 0.00 0.00 0.01 -0.04 0.05 3 1 0.05 0.05 0.03 0.13 0.07 0.03 -0.22 -0.13 -0.06 4 1 -0.06 -0.04 -0.09 0.06 0.00 0.04 0.03 0.01 0.02 5 1 -0.16 -0.12 -0.04 -0.22 -0.18 -0.04 0.46 0.29 0.07 6 6 0.09 0.00 -0.03 0.02 0.03 0.03 0.01 0.00 0.04 7 6 0.09 0.00 -0.03 -0.02 -0.03 -0.03 -0.01 0.00 -0.04 8 1 -0.42 -0.11 0.18 0.36 0.04 -0.14 0.25 -0.02 -0.10 9 1 -0.42 -0.12 0.14 -0.46 -0.03 0.14 -0.21 0.02 0.06 10 1 -0.42 -0.12 0.14 0.46 0.03 -0.14 0.21 -0.02 -0.06 11 1 -0.42 -0.11 0.18 -0.36 -0.04 0.14 -0.25 0.02 0.10 12 6 -0.01 0.05 -0.01 0.03 0.00 0.00 -0.01 0.04 -0.05 13 6 0.00 -0.02 0.02 -0.03 0.00 -0.03 0.03 -0.02 0.06 14 1 -0.16 -0.12 -0.04 0.22 0.18 0.04 -0.46 -0.29 -0.07 15 1 -0.06 -0.04 -0.09 -0.06 0.00 -0.04 -0.03 -0.01 -0.02 16 1 0.05 0.05 0.03 -0.13 -0.07 -0.03 0.22 0.13 0.06 25 26 27 AU AG AG Frequencies -- 1342.2086 1384.6003 1472.5076 Red. masses -- 1.2399 1.4038 1.1828 Frc consts -- 1.3161 1.5856 1.5111 IR Inten -- 1.3981 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.06 0.01 0.01 0.01 -0.02 0.00 -0.02 2 6 0.02 -0.02 0.05 -0.01 -0.01 -0.02 -0.06 -0.04 -0.01 3 1 -0.27 -0.15 -0.06 0.13 0.07 0.00 0.31 0.26 0.00 4 1 -0.05 0.00 -0.06 0.09 0.01 0.11 0.32 -0.05 0.34 5 1 0.47 0.32 0.07 0.00 0.00 -0.02 0.14 0.12 0.00 6 6 0.03 0.00 0.01 -0.11 -0.05 0.05 0.04 0.00 -0.01 7 6 0.03 0.00 0.01 0.11 0.05 -0.05 -0.04 0.00 0.01 8 1 -0.18 -0.09 0.08 0.46 0.04 -0.20 -0.14 0.09 0.13 9 1 -0.08 -0.01 0.03 0.41 0.07 -0.13 -0.06 0.12 -0.11 10 1 -0.08 -0.01 0.03 -0.41 -0.07 0.13 0.06 -0.12 0.11 11 1 -0.18 -0.09 0.08 -0.46 -0.04 0.20 0.14 -0.09 -0.13 12 6 0.02 -0.02 0.05 0.01 0.01 0.02 0.06 0.04 0.01 13 6 -0.05 0.01 -0.06 -0.01 -0.01 -0.01 0.02 0.00 0.02 14 1 0.47 0.32 0.07 0.00 0.00 0.02 -0.14 -0.12 0.00 15 1 -0.05 0.00 -0.06 -0.09 -0.01 -0.11 -0.32 0.05 -0.34 16 1 -0.27 -0.15 -0.06 -0.13 -0.07 0.00 -0.31 -0.26 0.00 28 29 30 AU AG AU Frequencies -- 1474.9118 1509.9793 1524.6635 Red. masses -- 1.1823 1.1099 1.1068 Frc consts -- 1.5153 1.4910 1.5159 IR Inten -- 1.5223 0.0000 5.6194 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.01 0.00 0.01 -0.01 0.00 -0.01 2 6 0.06 0.04 0.01 0.02 0.01 0.00 -0.01 0.00 0.00 3 1 -0.32 -0.27 0.01 -0.09 -0.07 0.01 0.06 0.05 -0.01 4 1 -0.33 0.05 -0.35 -0.09 0.01 -0.10 0.06 -0.01 0.07 5 1 -0.16 -0.13 0.00 -0.04 -0.01 0.01 0.02 0.00 -0.01 6 6 -0.03 0.00 0.00 0.00 -0.06 0.01 -0.01 0.06 -0.01 7 6 -0.03 0.00 0.00 0.00 0.06 -0.01 -0.01 0.06 -0.01 8 1 0.10 -0.03 -0.09 0.05 0.42 0.23 -0.02 -0.42 -0.26 9 1 0.04 -0.09 0.07 -0.17 0.31 -0.32 0.19 -0.31 0.32 10 1 0.04 -0.09 0.07 0.17 -0.31 0.32 0.19 -0.31 0.32 11 1 0.10 -0.03 -0.09 -0.05 -0.42 -0.23 -0.02 -0.42 -0.26 12 6 0.06 0.04 0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 13 6 0.02 0.00 0.02 -0.01 0.00 -0.01 -0.01 0.00 -0.01 14 1 -0.16 -0.13 0.00 0.04 0.01 -0.01 0.02 0.00 -0.01 15 1 -0.33 0.05 -0.35 0.09 -0.01 0.10 0.06 -0.01 0.07 16 1 -0.32 -0.27 0.01 0.09 0.07 -0.01 0.06 0.05 -0.01 31 32 33 AG AU AG Frequencies -- 1730.8741 1734.1671 3021.8586 Red. masses -- 4.4714 4.5190 1.0620 Frc consts -- 7.8926 8.0070 5.7136 IR Inten -- 0.0000 18.0691 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.09 0.11 -0.22 -0.09 -0.11 0.00 0.00 0.00 2 6 -0.25 -0.12 -0.09 0.25 0.12 0.09 0.00 0.00 0.00 3 1 -0.19 -0.27 0.13 0.19 0.27 -0.13 0.00 0.00 0.01 4 1 -0.09 0.17 -0.26 0.08 -0.17 0.26 0.00 0.00 0.00 5 1 0.16 0.22 -0.10 -0.17 -0.22 0.10 -0.01 0.01 -0.01 6 6 0.03 0.02 0.01 -0.04 -0.03 0.00 0.01 -0.05 -0.02 7 6 -0.03 -0.02 -0.01 -0.04 -0.03 0.00 -0.01 0.05 0.02 8 1 -0.09 -0.07 0.01 0.11 0.08 -0.03 -0.14 0.13 -0.26 9 1 0.08 0.05 -0.04 -0.05 -0.05 0.02 0.06 0.43 0.45 10 1 -0.08 -0.05 0.04 -0.05 -0.05 0.02 -0.06 -0.43 -0.45 11 1 0.09 0.07 -0.01 0.11 0.08 -0.03 0.14 -0.13 0.26 12 6 0.25 0.12 0.09 0.25 0.12 0.09 0.00 0.00 0.00 13 6 -0.23 -0.09 -0.11 -0.22 -0.09 -0.11 0.00 0.00 0.00 14 1 -0.16 -0.22 0.10 -0.17 -0.22 0.10 0.01 -0.01 0.01 15 1 0.09 -0.17 0.26 0.08 -0.17 0.26 0.00 0.00 0.00 16 1 0.19 0.27 -0.13 0.19 0.27 -0.13 0.00 0.00 -0.01 34 35 36 AU AG AU Frequencies -- 3031.4845 3060.5535 3080.5702 Red. masses -- 1.0614 1.0982 1.1025 Frc consts -- 5.7469 6.0606 6.1643 IR Inten -- 53.5883 0.0000 35.8309 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 -0.01 3 1 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 5 1 0.00 0.00 0.01 -0.02 0.03 -0.04 0.04 -0.05 0.10 6 6 0.01 -0.05 -0.01 -0.02 0.01 -0.06 0.02 0.00 0.06 7 6 0.01 -0.05 -0.01 0.02 -0.01 0.06 0.02 0.00 0.06 8 1 -0.16 0.16 -0.30 0.27 -0.28 0.50 -0.25 0.26 -0.47 9 1 0.05 0.41 0.43 0.02 0.22 0.21 -0.03 -0.26 -0.26 10 1 0.05 0.41 0.43 -0.02 -0.22 -0.21 -0.03 -0.26 -0.26 11 1 -0.16 0.16 -0.30 -0.27 0.28 -0.50 -0.25 0.26 -0.47 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.00 0.01 0.02 -0.03 0.04 0.04 -0.05 0.10 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 16 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 37 38 39 AG AU AU Frequencies -- 3135.8970 3136.9529 3155.3189 Red. masses -- 1.0833 1.0833 1.0663 Frc consts -- 6.2769 6.2810 6.2547 IR Inten -- 0.0000 56.0755 14.6726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.04 -0.01 -0.03 2 6 -0.02 0.03 -0.05 -0.02 0.03 -0.05 0.01 0.00 0.01 3 1 0.03 -0.05 0.08 0.03 -0.04 0.08 0.19 -0.25 0.45 4 1 0.09 0.13 -0.07 0.09 0.13 -0.06 0.21 0.31 -0.16 5 1 0.22 -0.32 0.55 0.21 -0.32 0.55 -0.05 0.08 -0.14 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 0.02 -0.02 0.03 0.04 -0.04 0.08 0.00 0.00 0.00 9 1 0.00 0.03 0.02 0.01 0.04 0.03 0.00 -0.01 -0.01 10 1 0.00 -0.03 -0.02 0.01 0.04 0.03 0.00 -0.01 -0.01 11 1 -0.02 0.02 -0.03 0.04 -0.04 0.08 0.00 0.00 0.00 12 6 0.02 -0.03 0.05 -0.02 0.03 -0.05 0.01 0.00 0.01 13 6 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.04 -0.01 -0.03 14 1 -0.22 0.32 -0.55 0.21 -0.32 0.55 -0.05 0.08 -0.14 15 1 -0.09 -0.13 0.07 0.09 0.13 -0.06 0.21 0.31 -0.16 16 1 -0.03 0.05 -0.08 0.03 -0.04 0.08 0.19 -0.25 0.45 40 41 42 AG AG AU Frequencies -- 3155.5806 3233.7786 3233.8049 Red. masses -- 1.0666 1.1155 1.1155 Frc consts -- 6.2574 6.8731 6.8733 IR Inten -- 0.0000 0.0000 45.5478 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.03 -0.01 -0.05 0.05 0.01 0.05 -0.05 2 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 3 1 -0.19 0.25 -0.45 -0.16 0.19 -0.35 0.16 -0.19 0.35 4 1 -0.21 -0.31 0.16 0.30 0.42 -0.20 -0.30 -0.42 0.20 5 1 0.06 -0.08 0.14 -0.02 0.04 -0.06 0.03 -0.04 0.06 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 9 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 12 6 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 13 6 -0.04 -0.01 -0.03 0.01 0.05 -0.05 0.01 0.05 -0.05 14 1 -0.06 0.08 -0.14 0.02 -0.04 0.06 0.03 -0.04 0.06 15 1 0.21 0.31 -0.16 -0.30 -0.42 0.20 -0.30 -0.42 0.20 16 1 0.19 -0.25 0.45 0.16 -0.19 0.35 0.16 -0.19 0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 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 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 -- 110.815731352.247041373.35061 X 0.89773 0.34223 -0.27742 Y 0.42289 -0.49297 0.76036 Z -0.12346 0.79991 0.58728 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78160 0.06405 0.06307 Rotational constants (GHZ): 16.28597 1.33462 1.31412 Zero-point vibrational energy 374069.0 (Joules/Mol) 89.40463 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 102.93 114.90 173.62 314.37 502.18 (Kelvin) 566.78 664.96 900.69 962.72 1134.92 1348.50 1349.42 1351.87 1353.00 1442.78 1486.64 1489.76 1499.85 1536.81 1730.89 1798.43 1854.69 1902.96 1925.31 1931.14 1992.13 2118.61 2122.07 2172.52 2193.65 2490.34 2495.08 4347.78 4361.62 4403.45 4432.25 4511.85 4513.37 4539.79 4540.17 4652.68 4652.72 Zero-point correction= 0.142475 (Hartree/Particle) Thermal correction to Energy= 0.149835 Thermal correction to Enthalpy= 0.150779 Thermal correction to Gibbs Free Energy= 0.110851 Sum of electronic and zero-point Energies= -234.469229 Sum of electronic and thermal Energies= -234.461869 Sum of electronic and thermal Enthalpies= -234.460925 Sum of electronic and thermal Free Energies= -234.500853 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.023 25.472 84.036 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.246 19.510 18.084 Vibration 1 0.598 1.968 4.111 Vibration 2 0.600 1.963 3.894 Vibration 3 0.609 1.932 3.090 Vibration 4 0.646 1.813 1.972 Vibration 5 0.726 1.577 1.171 Vibration 6 0.761 1.483 0.985 Vibration 7 0.820 1.334 0.760 Q Log10(Q) Ln(Q) Total Bot 0.102836D-50 -50.987855 -117.403875 Total V=0 0.351654D+15 14.546115 33.493668 Vib (Bot) 0.216662D-63 -63.664218 -146.592280 Vib (Bot) 1 0.288237D+01 0.459750 1.058613 Vib (Bot) 2 0.257895D+01 0.411443 0.947383 Vib (Bot) 3 0.169319D+01 0.228706 0.526615 Vib (Bot) 4 0.905861D+00 -0.042938 -0.098869 Vib (Bot) 5 0.528937D+00 -0.276596 -0.636887 Vib (Bot) 6 0.454451D+00 -0.342513 -0.788664 Vib (Bot) 7 0.367360D+00 -0.434908 -1.001413 Vib (V=0) 0.740887D+02 1.869752 4.305263 Vib (V=0) 1 0.342542D+01 0.534713 1.231223 Vib (V=0) 2 0.312697D+01 0.495124 1.140066 Vib (V=0) 3 0.226547D+01 0.355159 0.817784 Vib (V=0) 4 0.153469D+01 0.186021 0.428329 Vib (V=0) 5 0.122786D+01 0.089147 0.205269 Vib (V=0) 6 0.117567D+01 0.070284 0.161836 Vib (V=0) 7 0.112045D+01 0.049391 0.113727 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162392D+06 5.210566 11.997771 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043515 0.000004343 0.000013525 2 6 -0.000011510 0.000030675 -0.000042030 3 1 -0.000017532 -0.000023539 0.000002727 4 1 -0.000005899 0.000000327 0.000001816 5 1 -0.000009131 -0.000003582 0.000018200 6 6 -0.000030076 0.000016672 0.000008274 7 6 0.000030076 -0.000016672 -0.000008274 8 1 -0.000000931 -0.000010642 0.000001621 9 1 0.000023767 -0.000006742 -0.000016680 10 1 -0.000023767 0.000006742 0.000016680 11 1 0.000000931 0.000010642 -0.000001621 12 6 0.000011510 -0.000030675 0.000042030 13 6 -0.000043515 -0.000004343 -0.000013525 14 1 0.000009131 0.000003582 -0.000018200 15 1 0.000005899 -0.000000327 -0.000001816 16 1 0.000017532 0.000023539 -0.000002727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043515 RMS 0.000018848 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 --- 0.00050 0.00067 0.00134 0.00348 0.01124 Eigenvalues --- 0.01247 0.01454 0.02844 0.02993 0.03445 Eigenvalues --- 0.04581 0.04833 0.06018 0.06186 0.06663 Eigenvalues --- 0.07619 0.08223 0.08783 0.08855 0.11698 Eigenvalues --- 0.13011 0.14221 0.15230 0.17133 0.17257 Eigenvalues --- 0.20246 0.21379 0.24102 0.30957 0.43220 Eigenvalues --- 0.50997 0.58341 0.58589 0.69765 0.74470 Eigenvalues --- 0.81617 0.82396 0.84132 0.95208 0.96810 Eigenvalues --- 1.48134 1.48157 Angle between quadratic step and forces= 79.64 degrees. ClnCor: largest displacement from symmetrization is 4.70D-11 for atom 16. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 2. TrRot= 0.000000 0.000000 0.000000 0.000003 -0.000007 0.000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.13847 0.00004 0.00000 0.00104 0.00102 5.13949 Y1 2.43209 0.00000 0.00000 -0.00028 -0.00025 2.43184 Z1 -0.19191 0.00001 0.00000 -0.00057 -0.00053 -0.19245 X2 2.99753 -0.00001 0.00000 -0.00011 -0.00011 2.99741 Y2 1.67211 0.00003 0.00000 0.00109 0.00111 1.67321 Z2 -1.28225 -0.00004 0.00000 0.00066 0.00068 -1.28157 X3 5.87261 -0.00002 0.00000 0.00141 0.00139 5.87400 Y3 1.51727 -0.00002 0.00000 -0.00168 -0.00164 1.51563 Z3 1.49789 0.00000 0.00000 -0.00148 -0.00144 1.49645 X4 6.24676 -0.00001 0.00000 0.00119 0.00117 6.24793 Y4 3.98825 0.00000 0.00000 -0.00038 -0.00034 3.98791 Z4 -0.94581 0.00000 0.00000 -0.00052 -0.00047 -0.94628 X5 2.33475 -0.00001 0.00000 -0.00135 -0.00134 2.33340 Y5 2.64979 0.00000 0.00000 0.00180 0.00181 2.65160 Z5 -2.97404 0.00002 0.00000 0.00161 0.00163 -2.97241 X6 1.34624 -0.00003 0.00000 0.00044 0.00045 1.34668 Y6 -0.44807 0.00002 0.00000 0.00073 0.00074 -0.44732 Z6 -0.35589 0.00001 0.00000 0.00106 0.00107 -0.35482 X7 -1.34624 0.00003 0.00000 -0.00044 -0.00045 -1.34668 Y7 0.44807 -0.00002 0.00000 -0.00073 -0.00074 0.44732 Z7 0.35589 -0.00001 0.00000 -0.00106 -0.00107 0.35482 X8 2.23222 0.00000 0.00000 0.00010 0.00010 2.23232 Y8 -1.36143 -0.00001 0.00000 0.00217 0.00218 -1.35925 Z8 1.28300 0.00000 0.00000 0.00208 0.00210 1.28510 X9 1.17733 0.00002 0.00000 0.00270 0.00272 1.18005 Y9 -1.90342 -0.00001 0.00000 -0.00032 -0.00031 -1.90373 Z9 -1.82974 -0.00002 0.00000 0.00174 0.00175 -1.82799 X10 -1.17733 -0.00002 0.00000 -0.00270 -0.00272 -1.18005 Y10 1.90342 0.00001 0.00000 0.00032 0.00031 1.90373 Z10 1.82974 0.00002 0.00000 -0.00174 -0.00175 1.82799 X11 -2.23222 0.00000 0.00000 -0.00010 -0.00010 -2.23232 Y11 1.36143 0.00001 0.00000 -0.00217 -0.00218 1.35925 Z11 -1.28300 0.00000 0.00000 -0.00208 -0.00210 -1.28510 X12 -2.99753 0.00001 0.00000 0.00011 0.00011 -2.99741 Y12 -1.67211 -0.00003 0.00000 -0.00109 -0.00111 -1.67321 Z12 1.28225 0.00004 0.00000 -0.00066 -0.00068 1.28157 X13 -5.13847 -0.00004 0.00000 -0.00104 -0.00102 -5.13949 Y13 -2.43209 0.00000 0.00000 0.00028 0.00025 -2.43184 Z13 0.19191 -0.00001 0.00000 0.00057 0.00053 0.19245 X14 -2.33475 0.00001 0.00000 0.00135 0.00134 -2.33340 Y14 -2.64979 0.00000 0.00000 -0.00180 -0.00181 -2.65160 Z14 2.97404 -0.00002 0.00000 -0.00161 -0.00163 2.97241 X15 -6.24676 0.00001 0.00000 -0.00119 -0.00117 -6.24793 Y15 -3.98825 0.00000 0.00000 0.00038 0.00034 -3.98791 Z15 0.94581 0.00000 0.00000 0.00052 0.00047 0.94628 X16 -5.87261 0.00002 0.00000 -0.00141 -0.00139 -5.87400 Y16 -1.51727 0.00002 0.00000 0.00168 0.00164 -1.51563 Z16 -1.49789 0.00000 0.00000 0.00148 0.00144 -1.49645 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002722 0.001800 NO RMS Displacement 0.001305 0.001200 NO Predicted change in Energy=-1.063158D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RB3LYP|6-31G(d)|C6H10|AM1410|25-No v-2013|0||# freq b3lyp/6-31g(d) geom=connectivity||Anti 631Gd freq||0, 1|C,2.719162,1.287005,-0.101556|C,1.586222,0.884841,-0.678538|H,3.1076 53,0.802906,0.79265|H,3.305643,2.110492,-0.500501|H,1.235494,1.402207, -1.573794|C,0.712397,-0.237106,-0.188329|C,-0.712397,0.237106,0.188329 |H,1.18124,-0.720438,0.678936|H,0.623018,-1.007246,-0.968255|H,-0.6230 18,1.007246,0.968255|H,-1.18124,0.720438,-0.678936|C,-1.586222,-0.8848 41,0.678538|C,-2.719162,-1.287005,0.101556|H,-1.235494,-1.402207,1.573 794|H,-3.305643,-2.110492,0.500501|H,-3.107653,-0.802906,-0.79265||Ver sion=EM64W-G09RevD.01|State=1-AG|HF=-234.6117041|RMSD=4.524e-009|RMSF= 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 25 14:50:08 2013.