Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5240. 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=H:\Computational Physical\react_antiFREQ.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.56016 0.21132 0.49066 H -0.24319 -0.05597 1.50923 H -0.67321 1.3033 0.47253 C 1.8794 0.44129 -0.18032 H 1.89052 1.53221 -0.2244 C 0.56016 -0.21132 -0.49066 H 0.24319 0.05597 -1.50923 H 0.67321 -1.3033 -0.47253 C -1.8794 -0.44129 0.18032 H -1.89052 -1.53221 0.2244 C -2.99891 0.20345 -0.15024 H -3.92221 -0.32586 -0.37065 H -3.03634 1.28973 -0.20904 C 2.99891 -0.20345 0.15024 H 3.03634 -1.28973 0.20904 H 3.92221 0.32586 0.37065 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 -0.560164 0.211317 0.490663 2 1 0 -0.243194 -0.055965 1.509229 3 1 0 -0.673213 1.303298 0.472530 4 6 0 1.879397 0.441289 -0.180320 5 1 0 1.890518 1.532208 -0.224404 6 6 0 0.560164 -0.211317 -0.490663 7 1 0 0.243194 0.055965 -1.509229 8 1 0 0.673213 -1.303298 -0.472530 9 6 0 -1.879397 -0.441289 0.180320 10 1 0 -1.890518 -1.532208 0.224404 11 6 0 -2.998908 0.203453 -0.150243 12 1 0 -3.922211 -0.325855 -0.370649 13 1 0 -3.036335 1.289727 -0.209036 14 6 0 2.998908 -0.203453 0.150243 15 1 0 3.036335 -1.289727 0.209036 16 1 0 3.922211 0.325855 0.370649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099721 0.000000 3 H 1.097967 1.762741 0.000000 4 C 2.540583 2.758120 2.772200 0.000000 5 H 2.874355 3.174981 2.666615 1.091866 0.000000 6 C 1.548145 2.160806 2.177847 1.504189 2.209212 7 H 2.160806 3.059443 2.514560 2.142810 2.558075 8 H 2.177847 2.514560 3.082263 2.140993 3.095722 9 C 1.504189 2.142810 2.140993 3.877826 4.274430 10 H 2.209212 2.558075 3.095722 4.274430 4.887567 11 C 2.521566 3.227244 2.646953 4.884192 5.067305 12 H 3.511947 4.140283 3.731096 5.855202 6.104228 13 H 2.789977 3.544708 2.459484 4.988496 4.932841 14 C 3.599293 3.518497 3.982291 1.333517 2.093181 15 H 3.907333 3.737376 4.533647 2.118140 3.076375 16 H 4.485443 4.335060 4.699329 2.118957 2.436626 6 7 8 9 10 6 C 0.000000 7 H 1.099721 0.000000 8 H 1.097967 1.762741 0.000000 9 C 2.540583 2.758120 2.772200 0.000000 10 H 2.874355 3.174981 2.666615 1.091866 0.000000 11 C 3.599293 3.518497 3.982291 1.333517 2.093181 12 H 4.485443 4.335060 4.699329 2.118957 2.436626 13 H 3.907333 3.737376 4.533647 2.118140 3.076375 14 C 2.521566 3.227244 2.646953 4.884192 5.067305 15 H 2.789977 3.544708 2.459484 4.988496 4.932841 16 H 3.511947 4.140283 3.731096 5.855202 6.104228 11 12 13 14 15 11 C 0.000000 12 H 1.086846 0.000000 13 H 1.088507 1.849594 0.000000 14 C 6.019108 6.941772 6.227586 0.000000 15 H 6.227586 7.048861 6.611028 1.088507 0.000000 16 H 6.941772 7.906275 7.048861 1.086846 1.849594 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 -0.560164 0.211317 0.490663 2 1 0 -0.243194 -0.055965 1.509229 3 1 0 -0.673213 1.303298 0.472530 4 6 0 1.879397 0.441289 -0.180320 5 1 0 1.890518 1.532208 -0.224404 6 6 0 0.560164 -0.211317 -0.490663 7 1 0 0.243194 0.055965 -1.509229 8 1 0 0.673213 -1.303298 -0.472530 9 6 0 -1.879397 -0.441289 0.180320 10 1 0 -1.890518 -1.532208 0.224404 11 6 0 -2.998908 0.203453 -0.150243 12 1 0 -3.922211 -0.325855 -0.370649 13 1 0 -3.036335 1.289727 -0.209036 14 6 0 2.998908 -0.203453 0.150243 15 1 0 3.036335 -1.289727 0.209036 16 1 0 3.922211 0.325855 0.370649 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2706337 1.3349194 1.3145436 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 211.4885976056 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) = -234.611710206 A.U. after 13 cycles NFock= 13 Conv=0.25D-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= 7.65D+01 5.72D+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= 1.09D+01 7.85D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 2.82D-01 9.56D-02. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 2.37D-03 9.87D-03. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 6.58D-06 3.13D-04. 23 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.50D-09 1.22D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 7.51D-12 3.62D-07. 1 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 7.10D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 2.03D-15 Solved reduced A of dimension 162 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 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80863 -0.76793 -0.70913 -0.63051 Alpha occ. eigenvalues -- -0.55580 -0.54729 -0.47486 -0.45811 -0.43915 Alpha occ. eigenvalues -- -0.40099 -0.39954 -0.38019 -0.35063 -0.33827 Alpha occ. eigenvalues -- -0.32901 -0.25910 -0.24664 Alpha virt. eigenvalues -- 0.01992 0.02742 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14702 0.15084 0.15796 0.18784 0.18829 Alpha virt. eigenvalues -- 0.19137 0.20590 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37519 0.37743 0.48796 0.51644 0.53033 Alpha virt. eigenvalues -- 0.53181 0.54847 0.58045 0.60564 0.60754 Alpha virt. eigenvalues -- 0.65080 0.66974 0.67848 0.68782 0.70381 Alpha virt. eigenvalues -- 0.74649 0.76293 0.79364 0.83500 0.84899 Alpha virt. eigenvalues -- 0.86693 0.87554 0.90041 0.90130 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95921 0.96569 0.99380 1.10446 Alpha virt. eigenvalues -- 1.17509 1.18920 1.30465 1.30975 1.33681 Alpha virt. eigenvalues -- 1.37829 1.47346 1.48764 1.60917 1.62160 Alpha virt. eigenvalues -- 1.67723 1.71127 1.75443 1.85539 1.90204 Alpha virt. eigenvalues -- 1.91171 1.94119 1.98939 1.99924 2.01709 Alpha virt. eigenvalues -- 2.08911 2.13630 2.20150 2.23359 2.25374 Alpha virt. eigenvalues -- 2.34895 2.35735 2.41820 2.46366 2.51928 Alpha virt. eigenvalues -- 2.59881 2.61735 2.78447 2.78811 2.85132 Alpha virt. eigenvalues -- 2.93619 4.10563 4.12835 4.18607 4.32167 Alpha virt. eigenvalues -- 4.39387 4.51475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054552 0.363101 0.367800 -0.041045 -0.002103 0.351921 2 H 0.363101 0.596275 -0.035492 0.000500 -0.000168 -0.043997 3 H 0.367800 -0.035492 0.597700 -0.002063 0.004039 -0.038450 4 C -0.041045 0.000500 -0.002063 4.770403 0.367102 0.388354 5 H -0.002103 -0.000168 0.004039 0.367102 0.610136 -0.056890 6 C 0.351921 -0.043997 -0.038450 0.388354 -0.056890 5.054552 7 H -0.043997 0.006300 -0.004590 -0.032387 -0.001959 0.363101 8 H -0.038450 -0.004590 0.005352 -0.037938 0.005400 0.367800 9 C 0.388354 -0.032387 -0.037938 0.003961 0.000030 -0.041045 10 H -0.056890 -0.001959 0.005400 0.000030 0.000006 -0.002103 11 C -0.032351 0.000825 -0.006776 -0.000045 0.000000 -0.001603 12 H 0.004903 -0.000207 0.000054 0.000002 0.000000 -0.000103 13 H -0.012410 0.000154 0.007090 -0.000008 0.000000 0.000191 14 C -0.001603 0.001655 0.000082 0.684997 -0.047488 -0.032351 15 H 0.000191 0.000066 0.000020 -0.035272 0.006120 -0.012410 16 H -0.000103 -0.000051 0.000005 -0.024702 -0.008201 0.004903 7 8 9 10 11 12 1 C -0.043997 -0.038450 0.388354 -0.056890 -0.032351 0.004903 2 H 0.006300 -0.004590 -0.032387 -0.001959 0.000825 -0.000207 3 H -0.004590 0.005352 -0.037938 0.005400 -0.006776 0.000054 4 C -0.032387 -0.037938 0.003961 0.000030 -0.000045 0.000002 5 H -0.001959 0.005400 0.000030 0.000006 0.000000 0.000000 6 C 0.363101 0.367800 -0.041045 -0.002103 -0.001603 -0.000103 7 H 0.596275 -0.035492 0.000500 -0.000168 0.001655 -0.000051 8 H -0.035492 0.597700 -0.002063 0.004039 0.000082 0.000005 9 C 0.000500 -0.002063 4.770403 0.367102 0.684997 -0.024702 10 H -0.000168 0.004039 0.367102 0.610136 -0.047488 -0.008201 11 C 0.001655 0.000082 0.684997 -0.047488 5.007028 0.365378 12 H -0.000051 0.000005 -0.024702 -0.008201 0.365378 0.568441 13 H 0.000066 0.000020 -0.035272 0.006120 0.368721 -0.043775 14 C 0.000825 -0.006776 -0.000045 0.000000 -0.000001 0.000000 15 H 0.000154 0.007090 -0.000008 0.000000 0.000000 0.000000 16 H -0.000207 0.000054 0.000002 0.000000 0.000000 0.000000 13 14 15 16 1 C -0.012410 -0.001603 0.000191 -0.000103 2 H 0.000154 0.001655 0.000066 -0.000051 3 H 0.007090 0.000082 0.000020 0.000005 4 C -0.000008 0.684997 -0.035272 -0.024702 5 H 0.000000 -0.047488 0.006120 -0.008201 6 C 0.000191 -0.032351 -0.012410 0.004903 7 H 0.000066 0.000825 0.000154 -0.000207 8 H 0.000020 -0.006776 0.007090 0.000054 9 C -0.035272 -0.000045 -0.000008 0.000002 10 H 0.006120 0.000000 0.000000 0.000000 11 C 0.368721 -0.000001 0.000000 0.000000 12 H -0.043775 0.000000 0.000000 0.000000 13 H 0.574894 0.000000 0.000000 0.000000 14 C 0.000000 5.007028 0.368721 0.365378 15 H 0.000000 0.368721 0.574894 -0.043775 16 H 0.000000 0.365378 -0.043775 0.568441 Mulliken charges: 1 1 C -0.301871 2 H 0.149976 3 H 0.137768 4 C -0.041889 5 H 0.123977 6 C -0.301871 7 H 0.149976 8 H 0.137768 9 C -0.041889 10 H 0.123977 11 C -0.340423 12 H 0.138253 13 H 0.134208 14 C -0.340423 15 H 0.134208 16 H 0.138253 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014127 4 C 0.082088 6 C -0.014127 9 C 0.082088 11 C -0.067961 14 C -0.067961 APT charges: 1 1 C 0.103698 2 H -0.043781 3 H -0.041172 4 C 0.069934 5 H -0.013617 6 C 0.103698 7 H -0.043781 8 H -0.041172 9 C 0.069934 10 H -0.013617 11 C -0.106851 12 H 0.013844 13 H 0.017944 14 C -0.106851 15 H 0.017944 16 H 0.013844 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.018746 4 C 0.056317 6 C 0.018746 9 C 0.056317 11 C -0.075062 14 C -0.075062 Electronic spatial extent (au): = 926.1820 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= -38.3825 YY= -35.8006 ZZ= -40.5350 XY= 0.1562 XZ= 1.1444 YZ= -0.4350 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1432 YY= 2.4388 ZZ= -2.2956 XY= 0.1562 XZ= 1.1444 YZ= -0.4350 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= -1038.3920 YYYY= -100.4436 ZZZZ= -83.7992 XXXY= 8.2695 XXXZ= 27.3375 YYYX= -1.1977 YYYZ= -0.9385 ZZZX= -0.3369 ZZZY= -0.9057 XXYY= -187.0855 XXZZ= -215.8793 YYZZ= -33.4120 XXYZ= -0.1765 YYXZ= 0.4423 ZZXY= 0.0987 N-N= 2.114885976056D+02 E-N=-9.649438256968D+02 KE= 2.322230785947D+02 Symmetry AG KE= 1.176805728171D+02 Symmetry AU KE= 1.145425057776D+02 Exact polarizability: 93.183 -7.750 58.622 10.104 -2.590 38.076 Approx polarizability: 117.299 -18.348 87.050 17.267 -6.631 54.746 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 --- -9.4838 -0.0007 -0.0005 0.0004 3.8462 13.4525 Low frequencies --- 74.2578 80.9702 121.4101 Diagonal vibrational polarizability: 1.5829310 0.9488040 3.7878414 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 -- 74.2578 80.9702 121.4041 Red. masses -- 2.7375 2.6600 2.4736 Frc consts -- 0.0089 0.0103 0.0215 IR Inten -- 0.0198 0.1170 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.13 -0.01 0.18 -0.06 0.06 -0.08 0.11 2 1 -0.05 0.03 0.14 0.05 0.30 -0.05 0.19 -0.25 0.02 3 1 -0.04 0.01 0.11 -0.11 0.17 -0.16 0.06 -0.08 0.29 4 6 -0.02 0.00 0.10 0.05 0.00 0.05 -0.03 0.03 -0.13 5 1 -0.07 0.01 0.31 0.19 0.01 0.17 0.06 0.02 -0.29 6 6 -0.04 0.01 0.13 -0.01 0.18 -0.06 -0.06 0.08 -0.11 7 1 -0.05 0.03 0.14 0.05 0.30 -0.05 -0.19 0.25 -0.02 8 1 -0.04 0.01 0.11 -0.11 0.17 -0.16 -0.06 0.08 -0.29 9 6 -0.02 0.00 0.10 0.05 0.00 0.05 0.03 -0.03 0.13 10 1 -0.07 0.01 0.31 0.19 0.01 0.17 -0.06 -0.02 0.29 11 6 0.06 -0.02 -0.22 -0.04 -0.18 0.02 0.13 0.01 -0.10 12 1 0.07 -0.03 -0.26 0.02 -0.32 0.11 0.11 0.06 -0.13 13 1 0.11 -0.03 -0.44 -0.18 -0.19 -0.11 0.23 0.01 -0.27 14 6 0.06 -0.02 -0.22 -0.04 -0.18 0.02 -0.13 -0.01 0.10 15 1 0.11 -0.03 -0.44 -0.18 -0.19 -0.11 -0.23 -0.01 0.27 16 1 0.07 -0.03 -0.26 0.02 -0.32 0.11 -0.11 -0.06 0.13 4 5 6 AU AG AG Frequencies -- 220.7261 348.7920 394.5444 Red. masses -- 1.7637 2.4930 1.9813 Frc consts -- 0.0506 0.1787 0.1817 IR Inten -- 0.1578 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.13 0.07 0.09 0.00 -0.06 -0.04 -0.07 2 1 0.10 0.04 -0.13 0.11 0.22 0.02 -0.09 0.17 -0.01 3 1 0.03 -0.04 -0.20 0.06 0.08 -0.16 -0.23 -0.06 -0.23 4 6 -0.04 -0.01 0.10 -0.17 -0.01 0.04 0.02 0.15 0.01 5 1 -0.17 0.00 0.41 -0.30 0.00 0.29 0.12 0.14 -0.10 6 6 0.02 -0.04 -0.13 -0.07 -0.09 0.00 0.06 0.04 0.07 7 1 0.10 0.04 -0.13 -0.11 -0.22 -0.02 0.09 -0.17 0.01 8 1 0.03 -0.04 -0.20 -0.06 -0.08 0.16 0.23 0.06 0.23 9 6 -0.04 -0.01 0.10 0.17 0.01 -0.04 -0.02 -0.15 -0.01 10 1 -0.17 0.00 0.41 0.30 0.00 -0.29 -0.12 -0.14 0.10 11 6 0.01 0.05 0.03 0.16 0.00 0.02 0.08 0.05 0.03 12 1 -0.08 0.12 0.26 0.21 0.00 -0.18 -0.08 0.30 0.12 13 1 0.17 0.03 -0.27 0.11 0.01 0.28 0.38 0.06 -0.01 14 6 0.01 0.05 0.03 -0.16 0.00 -0.02 -0.08 -0.05 -0.03 15 1 0.17 0.03 -0.27 -0.11 -0.01 -0.28 -0.38 -0.06 0.01 16 1 -0.08 0.12 0.26 -0.21 0.00 0.18 0.08 -0.30 -0.12 7 8 9 AU AG AU Frequencies -- 462.1841 625.7581 669.5834 Red. masses -- 1.9605 1.5562 1.4850 Frc consts -- 0.2467 0.3590 0.3923 IR Inten -- 2.8951 0.0000 20.0189 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 0.01 -0.03 0.01 0.04 -0.03 0.03 0.05 2 1 0.06 -0.28 -0.03 0.09 0.19 0.05 -0.18 -0.13 0.05 3 1 0.30 -0.04 0.19 -0.11 0.00 -0.11 -0.06 0.03 0.19 4 6 0.00 0.13 0.00 0.08 0.03 -0.11 0.04 -0.02 -0.12 5 1 -0.04 0.13 0.09 0.03 0.05 0.23 -0.01 0.00 0.21 6 6 0.10 -0.06 0.01 0.03 -0.01 -0.04 -0.03 0.03 0.05 7 1 0.06 -0.28 -0.03 -0.09 -0.19 -0.05 -0.18 -0.13 0.05 8 1 0.30 -0.04 0.19 0.11 0.00 0.11 -0.06 0.03 0.19 9 6 0.00 0.13 0.00 -0.08 -0.03 0.11 0.04 -0.02 -0.12 10 1 -0.04 0.13 0.09 -0.03 -0.05 -0.23 -0.01 0.00 0.21 11 6 -0.10 -0.03 -0.02 -0.03 0.01 -0.03 0.01 -0.01 0.02 12 1 0.00 -0.26 0.11 0.05 0.05 -0.49 -0.13 0.05 0.47 13 1 -0.33 -0.04 -0.18 -0.06 0.03 0.31 0.14 -0.02 -0.28 14 6 -0.10 -0.03 -0.02 0.03 -0.01 0.03 0.01 -0.01 0.02 15 1 -0.33 -0.04 -0.18 0.06 -0.03 -0.31 0.14 -0.02 -0.28 16 1 0.00 -0.26 0.11 -0.05 -0.05 0.49 -0.13 0.05 0.47 10 11 12 AU AU AG Frequencies -- 788.4268 938.1763 938.4397 Red. masses -- 1.2169 1.9923 1.3478 Frc consts -- 0.4457 1.0332 0.6994 IR Inten -- 4.0106 12.7531 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 -0.06 0.13 0.06 0.04 -0.01 -0.03 -0.02 2 1 0.16 -0.40 -0.24 0.15 0.07 0.04 -0.02 0.00 -0.01 3 1 -0.04 0.05 0.46 0.17 0.07 0.04 -0.05 -0.03 -0.04 4 6 -0.01 -0.01 0.04 -0.06 -0.06 -0.04 -0.02 -0.01 0.02 5 1 0.09 -0.01 0.00 0.04 -0.06 0.02 0.05 -0.01 0.00 6 6 -0.04 0.05 -0.06 0.13 0.06 0.04 0.01 0.03 0.02 7 1 0.16 -0.40 -0.24 0.15 0.07 0.04 0.02 0.00 0.01 8 1 -0.04 0.05 0.46 0.17 0.07 0.04 0.05 0.03 0.04 9 6 -0.01 -0.01 0.04 -0.06 -0.06 -0.04 0.02 0.01 -0.02 10 1 0.09 -0.01 0.00 0.04 -0.06 0.02 -0.05 0.01 0.00 11 6 0.02 -0.01 0.00 -0.11 -0.03 0.03 -0.01 0.02 0.11 12 1 0.00 0.06 -0.10 -0.24 0.32 -0.30 0.20 -0.11 -0.46 13 1 0.10 -0.01 0.05 0.32 -0.02 -0.17 0.03 -0.01 -0.46 14 6 0.02 -0.01 0.00 -0.11 -0.03 0.03 0.01 -0.02 -0.11 15 1 0.10 -0.01 0.05 0.32 -0.02 -0.17 -0.03 0.01 0.46 16 1 0.00 0.06 -0.10 -0.24 0.32 -0.30 -0.20 0.11 0.46 13 14 15 AU AG AG Frequencies -- 939.9626 941.4100 1002.2073 Red. masses -- 1.4281 1.4206 1.8534 Frc consts -- 0.7434 0.7418 1.0968 IR Inten -- 60.9027 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.01 0.00 -0.10 -0.04 0.15 -0.02 0.08 2 1 0.07 0.02 0.01 0.04 0.11 0.00 0.38 0.31 0.09 3 1 0.06 0.03 0.02 -0.19 -0.12 -0.18 0.03 -0.04 -0.22 4 6 -0.03 -0.02 0.03 -0.02 -0.02 -0.03 0.02 0.05 0.06 5 1 0.02 -0.02 -0.01 0.23 -0.02 0.07 0.14 0.05 0.20 6 6 0.05 0.02 0.01 0.00 0.10 0.04 -0.15 0.02 -0.08 7 1 0.07 0.02 0.01 -0.04 -0.11 0.00 -0.38 -0.31 -0.09 8 1 0.06 0.03 0.02 0.19 0.12 0.18 -0.03 0.04 0.22 9 6 -0.03 -0.02 0.03 0.02 0.02 0.03 -0.02 -0.05 -0.06 10 1 0.02 -0.02 -0.01 -0.23 0.02 -0.07 -0.14 -0.05 -0.20 11 6 -0.01 -0.02 -0.12 0.06 0.05 -0.02 -0.06 0.01 0.00 12 1 -0.23 0.14 0.42 0.21 -0.31 0.18 -0.14 0.08 0.15 13 1 -0.02 0.02 0.47 -0.38 0.03 0.06 0.02 0.00 -0.24 14 6 -0.01 -0.02 -0.12 -0.06 -0.05 0.02 0.06 -0.01 0.00 15 1 -0.02 0.02 0.47 0.38 -0.03 -0.06 -0.02 0.00 0.24 16 1 -0.23 0.14 0.42 -0.21 0.31 -0.18 0.14 -0.08 -0.15 16 17 18 AG AU AG Frequencies -- 1033.7296 1035.8491 1042.5647 Red. masses -- 2.5109 1.0877 1.3162 Frc consts -- 1.5809 0.6876 0.8429 IR Inten -- 0.0000 19.7159 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.07 0.20 0.01 0.00 0.01 0.00 0.01 0.07 2 1 -0.15 0.17 0.23 0.11 0.05 -0.01 0.03 0.09 0.08 3 1 -0.35 0.04 0.11 -0.08 -0.01 0.03 -0.05 0.00 -0.06 4 6 -0.02 -0.01 0.02 -0.02 -0.01 0.05 -0.02 0.01 0.09 5 1 -0.04 0.00 0.22 0.05 -0.04 -0.54 0.20 -0.02 -0.55 6 6 0.15 -0.07 -0.20 0.01 0.00 0.01 0.00 -0.01 -0.07 7 1 0.15 -0.17 -0.23 0.11 0.05 -0.01 -0.03 -0.09 -0.08 8 1 0.35 -0.04 -0.11 -0.08 -0.01 0.03 0.05 0.00 0.06 9 6 0.02 0.01 -0.02 -0.02 -0.01 0.05 0.02 -0.01 -0.09 10 1 0.04 0.00 -0.22 0.05 -0.04 -0.54 -0.20 0.02 0.55 11 6 0.03 0.02 0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 12 1 0.03 -0.09 0.26 -0.03 -0.03 0.24 0.05 -0.02 -0.18 13 1 -0.02 0.00 -0.27 0.02 -0.01 -0.34 -0.10 0.02 0.27 14 6 -0.03 -0.02 -0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 15 1 0.02 0.00 0.27 0.02 -0.01 -0.34 0.10 -0.02 -0.27 16 1 -0.03 0.09 -0.26 -0.03 -0.03 0.24 -0.05 0.02 0.18 19 20 21 AU AG AU Frequencies -- 1068.1039 1203.2448 1250.7052 Red. masses -- 1.3463 2.0965 1.4151 Frc consts -- 0.9049 1.7883 1.3042 IR Inten -- 9.5867 0.0000 0.5956 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 -0.02 0.02 0.15 -0.02 -0.03 -0.07 0.03 2 1 -0.30 -0.06 0.05 0.07 -0.15 -0.11 0.45 0.11 -0.08 3 1 0.27 0.00 -0.13 0.24 0.17 0.26 -0.42 -0.11 -0.03 4 6 0.02 0.07 0.04 0.06 0.13 0.01 0.06 0.08 -0.02 5 1 0.40 0.07 -0.09 0.29 0.13 0.07 0.07 0.08 0.06 6 6 -0.06 -0.04 -0.02 -0.02 -0.15 0.02 -0.03 -0.07 0.03 7 1 -0.30 -0.06 0.05 -0.07 0.15 0.11 0.45 0.11 -0.08 8 1 0.27 0.00 -0.13 -0.24 -0.17 -0.26 -0.42 -0.11 -0.03 9 6 0.02 0.07 0.04 -0.06 -0.13 -0.01 0.06 0.08 -0.02 10 1 0.40 0.07 -0.09 -0.29 -0.13 -0.07 0.07 0.08 0.06 11 6 -0.01 -0.05 0.00 0.05 0.06 0.01 -0.04 -0.03 -0.01 12 1 -0.13 0.17 0.00 0.18 -0.21 0.06 -0.13 0.14 0.00 13 1 0.29 -0.04 -0.01 -0.26 0.03 -0.07 0.14 -0.02 0.02 14 6 -0.01 -0.05 0.00 -0.05 -0.06 -0.01 -0.04 -0.03 -0.01 15 1 0.29 -0.04 -0.01 0.26 -0.03 0.07 0.14 -0.02 0.02 16 1 -0.13 0.17 0.00 -0.18 0.21 -0.06 -0.13 0.14 0.00 22 23 24 AU AG AG Frequencies -- 1289.1962 1323.3285 1338.6874 Red. masses -- 1.2802 1.1082 1.2604 Frc consts -- 1.2536 1.1434 1.3308 IR Inten -- 6.4356 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 0.04 0.03 -0.02 0.03 0.01 -0.04 0.02 2 1 0.44 0.03 -0.11 -0.45 0.03 0.20 -0.18 0.04 0.11 3 1 0.45 0.05 -0.14 0.35 0.01 -0.15 0.23 -0.02 -0.14 4 6 -0.02 -0.03 -0.03 0.02 -0.01 -0.01 0.02 0.06 0.00 5 1 0.18 -0.03 0.07 0.26 -0.01 0.10 -0.53 0.07 -0.13 6 6 -0.08 0.01 0.04 -0.03 0.02 -0.03 -0.01 0.04 -0.02 7 1 0.44 0.03 -0.11 0.45 -0.03 -0.20 0.18 -0.04 -0.11 8 1 0.45 0.05 -0.14 -0.35 -0.01 0.15 -0.23 0.02 0.14 9 6 -0.02 -0.03 -0.03 -0.02 0.01 0.01 -0.02 -0.06 0.00 10 1 0.18 -0.03 0.07 -0.26 0.01 -0.10 0.53 -0.07 0.13 11 6 0.01 0.03 0.00 0.02 -0.03 0.01 -0.01 0.07 -0.01 12 1 0.06 -0.08 0.07 0.04 -0.06 0.01 0.03 -0.02 0.01 13 1 -0.07 0.02 -0.04 0.14 -0.03 0.04 -0.25 0.06 -0.07 14 6 0.01 0.03 0.00 -0.02 0.03 -0.01 0.01 -0.07 0.01 15 1 -0.07 0.02 -0.04 -0.14 0.03 -0.04 0.25 -0.06 0.07 16 1 0.06 -0.08 0.07 -0.04 0.06 -0.01 -0.03 0.02 -0.01 25 26 27 AU AG AG Frequencies -- 1342.6245 1384.5155 1473.7624 Red. masses -- 1.2415 1.4046 1.1814 Frc consts -- 1.3186 1.5863 1.5118 IR Inten -- 1.3939 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 0.12 0.03 -0.02 0.03 -0.01 -0.01 2 1 -0.07 0.00 0.03 -0.41 0.00 0.14 0.01 0.17 0.05 3 1 -0.21 -0.05 0.03 -0.45 -0.02 0.22 -0.09 -0.01 0.19 4 6 0.01 -0.06 0.01 -0.01 0.02 -0.02 0.07 -0.01 0.02 5 1 0.55 -0.06 0.15 0.00 0.02 -0.01 -0.17 -0.01 -0.06 6 6 0.03 -0.02 -0.01 -0.12 -0.03 0.02 -0.03 0.01 0.01 7 1 -0.07 0.00 0.03 0.41 0.00 -0.14 -0.01 -0.17 -0.05 8 1 -0.21 -0.05 0.03 0.45 0.02 -0.22 0.09 0.01 -0.19 9 6 0.01 -0.06 0.01 0.01 -0.02 0.02 -0.07 0.01 -0.02 10 1 0.55 -0.06 0.15 0.00 -0.02 0.01 0.17 0.01 0.06 11 6 -0.03 0.07 -0.01 -0.01 0.01 -0.01 -0.01 0.02 -0.01 12 1 -0.03 0.06 -0.02 -0.07 0.11 -0.05 0.22 -0.40 0.08 13 1 -0.30 0.07 -0.08 -0.14 0.01 -0.01 0.39 0.03 0.11 14 6 -0.03 0.07 -0.01 0.01 -0.01 0.01 0.01 -0.02 0.01 15 1 -0.30 0.07 -0.08 0.14 -0.01 0.01 -0.39 -0.03 -0.11 16 1 -0.03 0.06 -0.02 0.07 -0.11 0.05 -0.22 0.40 -0.08 28 29 30 AU AG AU Frequencies -- 1476.1895 1509.2611 1523.7081 Red. masses -- 1.1824 1.1105 1.1070 Frc consts -- 1.5181 1.4903 1.5143 IR Inten -- 1.5099 0.0000 5.6258 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.01 -0.03 -0.04 -0.04 -0.02 -0.04 -0.05 2 1 -0.01 -0.11 -0.04 0.02 0.47 0.10 0.00 0.48 0.10 3 1 0.08 0.02 -0.11 0.20 0.00 0.44 0.16 0.00 0.46 4 6 0.07 -0.01 0.02 -0.02 0.00 0.00 0.01 0.00 0.00 5 1 -0.20 -0.01 -0.06 0.05 0.00 0.00 -0.02 0.00 0.02 6 6 -0.03 0.01 0.01 0.03 0.04 0.04 -0.02 -0.04 -0.05 7 1 -0.01 -0.11 -0.04 -0.02 -0.47 -0.10 0.00 0.48 0.10 8 1 0.08 0.02 -0.11 -0.20 0.00 -0.44 0.16 0.00 0.46 9 6 0.07 -0.01 0.02 0.02 0.00 0.00 0.01 0.00 0.00 10 1 -0.20 -0.01 -0.06 -0.05 0.00 0.00 -0.02 0.00 0.02 11 6 0.02 -0.02 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 12 1 -0.23 0.42 -0.08 -0.07 0.12 -0.03 -0.04 0.08 -0.02 13 1 -0.41 -0.03 -0.11 -0.12 -0.01 -0.02 -0.08 -0.01 -0.01 14 6 0.02 -0.02 0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 15 1 -0.41 -0.03 -0.11 0.12 0.01 0.02 -0.08 -0.01 -0.01 16 1 -0.23 0.42 -0.08 0.07 -0.12 0.03 -0.04 0.08 -0.02 31 32 33 AG AU AG Frequencies -- 1731.0847 1734.3253 3021.7828 Red. masses -- 4.4525 4.5022 1.0619 Frc consts -- 7.8612 7.9787 5.7127 IR Inten -- 0.0000 18.1423 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.01 -0.05 0.00 -0.01 -0.01 -0.01 -0.05 2 1 0.10 0.03 -0.01 -0.07 -0.03 -0.01 0.18 -0.16 0.58 3 1 -0.11 -0.02 -0.02 0.13 0.02 0.01 -0.04 0.32 -0.02 4 6 0.26 -0.10 0.08 0.27 -0.10 0.08 0.00 0.00 0.00 5 1 -0.25 -0.13 -0.06 -0.26 -0.13 -0.06 0.00 -0.02 0.00 6 6 -0.04 0.01 -0.01 -0.05 0.00 -0.01 0.01 0.01 0.05 7 1 -0.10 -0.03 0.01 -0.07 -0.03 -0.01 -0.18 0.16 -0.58 8 1 0.11 0.02 0.02 0.13 0.02 0.01 0.04 -0.32 0.02 9 6 -0.26 0.10 -0.08 0.27 -0.10 0.08 0.00 0.00 0.00 10 1 0.25 0.13 0.06 -0.26 -0.13 -0.06 0.00 0.02 0.00 11 6 0.23 -0.12 0.07 -0.22 0.12 -0.07 0.00 0.00 0.00 12 1 0.02 0.32 0.00 -0.03 -0.32 0.00 0.00 0.00 0.00 13 1 -0.31 -0.18 -0.07 0.30 0.17 0.07 0.00 -0.01 0.00 14 6 -0.23 0.12 -0.07 -0.22 0.12 -0.07 0.00 0.00 0.00 15 1 0.31 0.18 0.07 0.30 0.17 0.07 0.00 0.01 0.00 16 1 -0.02 -0.32 0.00 -0.03 -0.32 0.00 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3031.3995 3060.2663 3080.2183 Red. masses -- 1.0613 1.0983 1.1026 Frc consts -- 5.7460 6.0603 6.1634 IR Inten -- 53.6037 0.0000 35.7769 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 0.01 -0.06 0.02 0.01 -0.06 0.03 2 1 0.17 -0.16 0.55 -0.09 0.07 -0.29 -0.11 0.08 -0.34 3 1 -0.04 0.38 -0.02 -0.06 0.63 -0.01 -0.06 0.58 -0.01 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 0.00 0.00 -0.12 0.00 6 6 -0.01 -0.02 -0.04 -0.01 0.06 -0.02 0.01 -0.06 0.03 7 1 0.17 -0.16 0.55 0.09 -0.07 0.29 -0.11 0.08 -0.34 8 1 -0.04 0.38 -0.02 0.06 -0.63 0.01 -0.06 0.58 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 10 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 13 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 37 38 39 AG AU AU Frequencies -- 3135.8506 3136.9404 3155.4755 Red. masses -- 1.0834 1.0834 1.0662 Frc consts -- 6.2771 6.2813 6.2551 IR Inten -- 0.0000 56.1485 14.7097 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.01 -0.01 0.03 -0.02 0.01 -0.05 0.01 0.00 0.01 3 1 0.00 -0.04 0.00 -0.01 0.10 0.00 0.00 -0.01 0.00 4 6 0.00 -0.06 0.00 0.00 -0.06 0.00 -0.01 0.02 0.00 5 1 0.01 0.67 -0.03 0.01 0.67 -0.03 0.00 -0.16 0.01 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.01 0.01 -0.03 -0.02 0.01 -0.05 0.01 0.00 0.01 8 1 0.00 0.04 0.00 -0.01 0.10 0.00 0.00 -0.01 0.00 9 6 0.00 0.06 0.00 0.00 -0.06 0.00 -0.01 0.02 0.00 10 1 -0.01 -0.67 0.03 0.01 0.67 -0.03 0.00 -0.16 0.01 11 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 0.01 12 1 0.14 0.09 0.03 -0.14 -0.08 -0.03 -0.34 -0.21 -0.08 13 1 0.00 -0.10 0.00 0.00 0.09 0.00 -0.01 0.55 -0.03 14 6 0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 0.01 15 1 0.00 0.10 0.00 0.00 0.09 0.00 -0.01 0.55 -0.03 16 1 -0.14 -0.09 -0.03 -0.14 -0.08 -0.03 -0.34 -0.21 -0.08 40 41 42 AG AG AU Frequencies -- 3155.7330 3233.8738 3233.9012 Red. masses -- 1.0665 1.1155 1.1155 Frc consts -- 6.2577 6.8734 6.8736 IR Inten -- 0.0000 0.0000 45.4784 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 -0.01 0.00 -0.01 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 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 5 1 0.00 -0.17 0.01 0.00 -0.08 0.00 0.00 -0.08 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 9 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 0.00 0.17 -0.01 0.00 0.08 0.00 0.00 -0.08 0.00 11 6 -0.04 0.03 -0.01 -0.04 -0.06 -0.01 0.04 0.06 0.01 12 1 0.34 0.21 0.08 0.47 0.27 0.11 -0.47 -0.27 -0.11 13 1 0.01 -0.55 0.03 -0.02 0.42 -0.02 0.02 -0.43 0.02 14 6 0.04 -0.03 0.01 0.04 0.06 0.01 0.04 0.06 0.01 15 1 -0.01 0.55 -0.03 0.02 -0.42 0.02 0.02 -0.43 0.02 16 1 -0.34 -0.21 -0.08 -0.47 -0.27 -0.11 -0.47 -0.27 -0.11 ------------------- - 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 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 -- 110.920151351.947711372.90323 X 0.99998 -0.00352 0.00546 Y 0.00346 0.99992 0.01197 Z -0.00550 -0.01195 0.99991 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78087 0.06407 0.06309 Rotational constants (GHZ): 16.27063 1.33492 1.31454 Zero-point vibrational energy 374151.0 (Joules/Mol) 89.42424 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.84 116.50 174.67 317.58 501.83 (Kelvin) 567.66 664.98 900.33 963.38 1134.37 1349.82 1350.20 1352.39 1354.48 1441.95 1487.30 1490.35 1500.02 1536.76 1731.20 1799.48 1854.86 1903.97 1926.07 1931.73 1992.01 2120.41 2123.90 2171.49 2192.27 2490.64 2495.30 4347.67 4361.50 4403.04 4431.74 4511.78 4513.35 4540.02 4540.39 4652.82 4652.86 Zero-point correction= 0.142507 (Hartree/Particle) Thermal correction to Energy= 0.149853 Thermal correction to Enthalpy= 0.150797 Thermal correction to Gibbs Free Energy= 0.110932 Sum of electronic and zero-point Energies= -234.469204 Sum of electronic and thermal Energies= -234.461857 Sum of electronic and thermal Enthalpies= -234.460913 Sum of electronic and thermal Free Energies= -234.500778 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.034 25.460 83.903 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.257 19.498 17.950 Vibration 1 0.599 1.966 4.037 Vibration 2 0.600 1.962 3.867 Vibration 3 0.609 1.931 3.078 Vibration 4 0.647 1.810 1.953 Vibration 5 0.726 1.578 1.172 Vibration 6 0.762 1.482 0.983 Vibration 7 0.820 1.334 0.760 Q Log10(Q) Ln(Q) Total Bot 0.943678D-51 -51.025176 -117.489810 Total V=0 0.333555D+15 14.523167 33.440828 Vib (Bot) 0.198781D-63 -63.701625 -146.678412 Vib (Bot) 1 0.277574D+01 0.443379 1.020917 Vib (Bot) 2 0.254307D+01 0.405358 0.933370 Vib (Bot) 3 0.168273D+01 0.226015 0.520420 Vib (Bot) 4 0.895877D+00 -0.047752 -0.109952 Vib (Bot) 5 0.529382D+00 -0.276231 -0.636046 Vib (Bot) 6 0.453549D+00 -0.343376 -0.790652 Vib (Bot) 7 0.367344D+00 -0.434927 -1.001457 Vib (V=0) 0.702616D+02 1.846718 4.252226 Vib (V=0) 1 0.332041D+01 0.521192 1.200089 Vib (V=0) 2 0.309175D+01 0.490205 1.128738 Vib (V=0) 3 0.225545D+01 0.353233 0.813348 Vib (V=0) 4 0.152596D+01 0.183543 0.422624 Vib (V=0) 5 0.122818D+01 0.089262 0.205533 Vib (V=0) 6 0.117506D+01 0.070060 0.161320 Vib (V=0) 7 0.112044D+01 0.049387 0.113718 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162425D+06 5.210652 11.997969 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040292 0.000013793 0.000023756 2 1 0.000009095 0.000013871 -0.000012617 3 1 -0.000010283 -0.000007504 -0.000005580 4 6 0.000030675 -0.000006208 0.000021423 5 1 -0.000007988 0.000001032 -0.000013032 6 6 -0.000040292 -0.000013793 -0.000023756 7 1 -0.000009095 -0.000013871 0.000012617 8 1 0.000010283 0.000007504 0.000005580 9 6 -0.000030675 0.000006208 -0.000021423 10 1 0.000007988 -0.000001032 0.000013032 11 6 0.000011590 -0.000011139 -0.000009832 12 1 -0.000008825 0.000006437 0.000008504 13 1 -0.000002448 0.000006938 0.000009812 14 6 -0.000011590 0.000011139 0.000009832 15 1 0.000002448 -0.000006938 -0.000009812 16 1 0.000008825 -0.000006437 -0.000008504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040292 RMS 0.000014966 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 --- 0.00054 0.00068 0.00135 0.00353 0.01123 Eigenvalues --- 0.01252 0.01451 0.02853 0.02993 0.03447 Eigenvalues --- 0.04583 0.04837 0.06022 0.06189 0.06674 Eigenvalues --- 0.07622 0.08230 0.08784 0.08858 0.11709 Eigenvalues --- 0.13026 0.14217 0.15231 0.17128 0.17254 Eigenvalues --- 0.20255 0.21387 0.24099 0.30966 0.43238 Eigenvalues --- 0.50988 0.58338 0.58598 0.69759 0.74508 Eigenvalues --- 0.81632 0.82364 0.84125 0.95202 0.96787 Eigenvalues --- 1.48138 1.48160 Angle between quadratic step and forces= 81.45 degrees. ClnCor: largest displacement from symmetrization is 6.84D-12 for atom 15. 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 -0.000002 -0.000014 -0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -1.05856 0.00004 0.00000 -0.00018 -0.00019 -1.05875 Y1 0.39933 0.00001 0.00000 0.00036 0.00036 0.39969 Z1 0.92722 0.00002 0.00000 -0.00043 -0.00044 0.92677 X2 -0.45957 0.00001 0.00000 -0.00055 -0.00059 -0.46016 Y2 -0.10576 0.00001 0.00000 0.00131 0.00131 -0.10445 Z2 2.85203 -0.00001 0.00000 -0.00011 -0.00011 2.85192 X3 -1.27219 -0.00001 0.00000 -0.00047 -0.00047 -1.27266 Y3 2.46288 -0.00001 0.00000 0.00029 0.00029 2.46317 Z3 0.89295 -0.00001 0.00000 -0.00141 -0.00143 0.89152 X4 3.55155 0.00003 0.00000 0.00010 0.00011 3.55166 Y4 0.83391 -0.00001 0.00000 -0.00007 -0.00008 0.83383 Z4 -0.34075 0.00002 0.00000 0.00067 0.00072 -0.34004 X5 3.57256 -0.00001 0.00000 -0.00039 -0.00037 3.57219 Y5 2.89545 0.00000 0.00000 -0.00003 -0.00004 2.89541 Z5 -0.42406 -0.00001 0.00000 0.00127 0.00132 -0.42274 X6 1.05856 -0.00004 0.00000 0.00018 0.00019 1.05875 Y6 -0.39933 -0.00001 0.00000 -0.00036 -0.00036 -0.39969 Z6 -0.92722 -0.00002 0.00000 0.00043 0.00044 -0.92677 X7 0.45957 -0.00001 0.00000 0.00055 0.00059 0.46016 Y7 0.10576 -0.00001 0.00000 -0.00131 -0.00131 0.10445 Z7 -2.85203 0.00001 0.00000 0.00011 0.00011 -2.85192 X8 1.27219 0.00001 0.00000 0.00047 0.00047 1.27266 Y8 -2.46288 0.00001 0.00000 -0.00029 -0.00029 -2.46317 Z8 -0.89295 0.00001 0.00000 0.00141 0.00143 -0.89152 X9 -3.55155 -0.00003 0.00000 -0.00010 -0.00011 -3.55166 Y9 -0.83391 0.00001 0.00000 0.00007 0.00008 -0.83383 Z9 0.34075 -0.00002 0.00000 -0.00067 -0.00072 0.34004 X10 -3.57256 0.00001 0.00000 0.00039 0.00037 -3.57219 Y10 -2.89545 0.00000 0.00000 0.00003 0.00004 -2.89541 Z10 0.42406 0.00001 0.00000 -0.00127 -0.00132 0.42274 X11 -5.66711 0.00001 0.00000 -0.00039 -0.00038 -5.66750 Y11 0.38447 -0.00001 0.00000 0.00001 0.00003 0.38450 Z11 -0.28392 -0.00001 0.00000 0.00024 0.00016 -0.28375 X12 -7.41190 -0.00001 0.00000 -0.00049 -0.00049 -7.41239 Y12 -0.61578 0.00001 0.00000 0.00011 0.00014 -0.61563 Z12 -0.70043 0.00001 0.00000 0.00039 0.00029 -0.70014 X13 -5.73784 0.00000 0.00000 -0.00070 -0.00069 -5.73853 Y13 2.43723 0.00001 0.00000 0.00008 0.00011 2.43734 Z13 -0.39502 0.00001 0.00000 0.00148 0.00140 -0.39362 X14 5.66711 -0.00001 0.00000 0.00039 0.00038 5.66750 Y14 -0.38447 0.00001 0.00000 -0.00001 -0.00003 -0.38450 Z14 0.28392 0.00001 0.00000 -0.00024 -0.00016 0.28375 X15 5.73784 0.00000 0.00000 0.00070 0.00069 5.73853 Y15 -2.43723 -0.00001 0.00000 -0.00008 -0.00011 -2.43734 Z15 0.39502 -0.00001 0.00000 -0.00148 -0.00140 0.39362 X16 7.41190 0.00001 0.00000 0.00049 0.00049 7.41239 Y16 0.61578 -0.00001 0.00000 -0.00011 -0.00014 0.61563 Z16 0.70043 -0.00001 0.00000 -0.00039 -0.00029 0.70014 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001432 0.001800 YES RMS Displacement 0.000651 0.001200 YES Predicted change in Energy=-3.250756D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP80|Freq|RB3LYP|6-31G(d)|C6H10|LT611|25-N ov-2013|0||# freq b3lyp/6-31g(d) geom=connectivity||Title Card Require d||0,1|C,-0.56016353,0.21131711,0.49066272|H,-0.24319394,-0.05596517,1 .50922896|H,-0.67321334,1.30329803,0.47253019|C,1.87939713,0.44128861, -0.18031959|H,1.89051838,1.53220806,-0.22440394|C,0.56016353,-0.211317 11,-0.49066272|H,0.24319394,0.05596517,-1.50922896|H,0.67321334,-1.303 29803,-0.47253019|C,-1.87939713,-0.44128861,0.18031959|H,-1.89051838,- 1.53220806,0.22440394|C,-2.99890802,0.20345281,-0.15024261|H,-3.922210 54,-0.32585521,-0.37064929|H,-3.03633511,1.28972652,-0.20903571|C,2.99 890802,-0.20345281,0.15024261|H,3.03633511,-1.28972652,0.20903571|H,3. 92221054,0.32585521,0.37064929||Version=EM64W-G09RevD.01|State=1-AG|HF =-234.6117102|RMSD=2.455e-009|RMSF=1.497e-005|ZeroPoint=0.1425066|Ther mal=0.1498531|Dipole=0.,0.,0.|DipoleDeriv=0.0178264,-0.0090042,-0.0143 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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 15:25:49 2013.