Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2056. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 19-Jan-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\yc8512\Desktop\anti2frequency.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 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=-5,75=-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 2.99928 -0.20293 -0.15034 H 3.03751 -1.28916 -0.20976 H 3.9224 0.32703 -0.36999 C 1.87931 0.44088 0.18039 H 1.8897 1.53179 0.22544 C 0.56024 -0.21235 0.49032 H 0.67319 -1.30431 0.4706 H 0.24367 0.05345 1.50938 C -0.56026 0.212 -0.49014 H -0.24349 -0.05376 -1.50917 H -0.673 1.30399 -0.4703 C -1.87939 -0.44086 -0.18057 H -1.89055 -1.53173 -0.22641 C -2.99917 0.20322 0.15036 H -3.92248 -0.32654 0.36963 H -3.03698 1.28943 0.21047 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 2.999283 -0.202929 -0.150343 2 1 0 3.037507 -1.289160 -0.209763 3 1 0 3.922400 0.327030 -0.369986 4 6 0 1.879306 0.440880 0.180392 5 1 0 1.889699 1.531792 0.225440 6 6 0 0.560244 -0.212346 0.490320 7 1 0 0.673187 -1.304313 0.470598 8 1 0 0.243666 0.053449 1.509381 9 6 0 -0.560262 0.212001 -0.490141 10 1 0 -0.243487 -0.053760 -1.509171 11 1 0 -0.672997 1.303993 -0.470303 12 6 0 -1.879394 -0.440860 -0.180567 13 1 0 -1.890547 -1.531732 -0.226407 14 6 0 -2.999172 0.203224 0.150356 15 1 0 -3.922484 -0.326545 0.369633 16 1 0 -3.036977 1.289428 0.210475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088526 0.000000 3 H 1.086851 1.849535 0.000000 4 C 1.333501 2.118181 2.118989 0.000000 5 H 2.093238 3.076465 2.436772 1.091891 0.000000 6 C 2.521795 2.790425 3.512143 1.504222 2.208988 7 H 2.647515 2.460311 3.731655 2.141178 3.095722 8 H 3.227048 3.544517 4.140043 2.142810 2.558012 9 C 3.599721 3.908457 4.485747 2.540372 2.873362 10 H 3.519123 3.738930 4.335592 2.757815 3.173851 11 H 3.982315 4.534331 4.699169 2.771753 2.665212 12 C 4.884569 4.989627 5.855455 3.877575 4.273436 13 H 5.067735 4.934048 6.104585 4.274164 4.886675 14 C 6.019705 6.228835 6.942208 4.884356 5.066733 15 H 6.942371 7.050092 7.906731 5.855384 6.103742 16 H 6.228464 6.612494 7.049545 4.989066 4.932657 6 7 8 9 10 6 C 0.000000 7 H 1.097969 0.000000 8 H 1.099707 1.762690 0.000000 9 C 1.548195 2.177986 2.160909 0.000000 10 H 2.160810 2.514689 3.059489 1.099726 0.000000 11 H 2.177835 3.082331 2.514613 1.097975 1.762731 12 C 2.540501 2.772226 2.758197 1.504053 2.142715 13 H 2.874170 2.666508 3.175000 2.209031 2.557869 14 C 3.599683 3.982643 3.519287 2.521626 3.227053 15 H 4.485806 4.699618 4.335923 3.511948 4.139968 16 H 3.908151 4.534366 3.738639 2.790310 3.544704 11 12 13 14 15 11 H 0.000000 12 C 2.140994 0.000000 13 H 3.095682 1.091891 0.000000 14 C 2.647263 1.333513 2.093101 0.000000 15 H 3.731395 2.118963 2.436495 1.086849 0.000000 16 H 2.460097 2.118209 3.076380 1.088523 1.849546 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.999283 -0.202929 -0.150343 2 1 0 3.037507 -1.289160 -0.209763 3 1 0 3.922400 0.327030 -0.369986 4 6 0 1.879306 0.440880 0.180392 5 1 0 1.889699 1.531792 0.225440 6 6 0 0.560244 -0.212346 0.490320 7 1 0 0.673187 -1.304313 0.470598 8 1 0 0.243666 0.053449 1.509381 9 6 0 -0.560262 0.212001 -0.490141 10 1 0 -0.243487 -0.053760 -1.509171 11 1 0 -0.672997 1.303993 -0.470303 12 6 0 -1.879394 -0.440860 -0.180567 13 1 0 -1.890547 -1.531732 -0.226407 14 6 0 -2.999172 0.203224 0.150356 15 1 0 -3.922484 -0.326545 0.369633 16 1 0 -3.036977 1.289428 0.210475 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2780770 1.3347593 1.3143652 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4860449447 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 3.45D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.611711644 A.U. after 12 cycles NFock= 12 Conv=0.56D-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 canonical form, NReq=19575916. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 7.65D+01 5.72D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 5.56D+00 4.92D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.52D-02 4.08D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.86D-05 1.32D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.30D-08 4.21D-05. 16 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.88D-11 6.59D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 259 with 51 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18736 -10.18722 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80864 -0.76793 -0.70913 -0.63052 Alpha occ. eigenvalues -- -0.55581 -0.54728 -0.47485 -0.45810 -0.43917 Alpha occ. eigenvalues -- -0.40102 -0.39954 -0.38020 -0.35059 -0.33829 Alpha occ. eigenvalues -- -0.32902 -0.25910 -0.24664 Alpha virt. eigenvalues -- 0.01995 0.02740 0.10995 0.11369 0.12810 Alpha virt. eigenvalues -- 0.14704 0.15083 0.15795 0.18784 0.18830 Alpha virt. eigenvalues -- 0.19134 0.20591 0.24359 0.29686 0.31248 Alpha virt. eigenvalues -- 0.37523 0.37742 0.48795 0.51646 0.53033 Alpha virt. eigenvalues -- 0.53181 0.54842 0.58046 0.60563 0.60757 Alpha virt. eigenvalues -- 0.65082 0.66979 0.67848 0.68782 0.70380 Alpha virt. eigenvalues -- 0.74655 0.76290 0.79368 0.83498 0.84897 Alpha virt. eigenvalues -- 0.86694 0.87551 0.90044 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95924 0.96569 0.99386 1.10446 Alpha virt. eigenvalues -- 1.17501 1.18901 1.30472 1.30962 1.33683 Alpha virt. eigenvalues -- 1.37825 1.47356 1.48769 1.60921 1.62171 Alpha virt. eigenvalues -- 1.67721 1.71134 1.75442 1.85538 1.90207 Alpha virt. eigenvalues -- 1.91173 1.94115 1.98929 1.99921 2.01708 Alpha virt. eigenvalues -- 2.08908 2.13618 2.20155 2.23353 2.25379 Alpha virt. eigenvalues -- 2.34893 2.35735 2.41832 2.46357 2.51932 Alpha virt. eigenvalues -- 2.59873 2.61722 2.78462 2.78810 2.85141 Alpha virt. eigenvalues -- 2.93641 4.10564 4.12833 4.18609 4.32157 Alpha virt. eigenvalues -- 4.39385 4.51481 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007064 0.368714 0.365374 0.685006 -0.047487 -0.032348 2 H 0.368714 0.574903 -0.043783 -0.035264 0.006119 -0.012402 3 H 0.365374 -0.043783 0.568435 -0.024687 -0.008202 0.004902 4 C 0.685006 -0.035264 -0.024687 4.770333 0.367097 0.388339 5 H -0.047487 0.006119 -0.008202 0.367097 0.610180 -0.056916 6 C -0.032348 -0.012402 0.004902 0.388339 -0.056916 5.054633 7 H -0.006765 0.007082 0.000054 -0.037922 0.005400 0.367795 8 H 0.000815 0.000154 -0.000207 -0.032387 -0.001955 0.363117 9 C -0.001592 0.000191 -0.000103 -0.041048 -0.002112 0.351898 10 H 0.001650 0.000066 -0.000051 0.000501 -0.000168 -0.043999 11 H 0.000083 0.000020 0.000005 -0.002066 0.004049 -0.038457 12 C -0.000045 -0.000008 0.000002 0.003961 0.000030 -0.041045 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002107 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001594 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 16 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 7 8 9 10 11 12 1 C -0.006765 0.000815 -0.001592 0.001650 0.000083 -0.000045 2 H 0.007082 0.000154 0.000191 0.000066 0.000020 -0.000008 3 H 0.000054 -0.000207 -0.000103 -0.000051 0.000005 0.000002 4 C -0.037922 -0.032387 -0.041048 0.000501 -0.002066 0.003961 5 H 0.005400 -0.001955 -0.002112 -0.000168 0.004049 0.000030 6 C 0.367795 0.363117 0.351898 -0.043999 -0.038457 -0.041045 7 H 0.597665 -0.035497 -0.038440 -0.004588 0.005350 -0.002058 8 H -0.035497 0.596223 -0.043984 0.006298 -0.004589 0.000500 9 C -0.038440 -0.043984 5.054586 0.363117 0.367806 0.388371 10 H -0.004588 0.006298 0.363117 0.596233 -0.035491 -0.032386 11 H 0.005350 -0.004589 0.367806 -0.035491 0.597681 -0.037937 12 C -0.002058 0.000500 0.388371 -0.032386 -0.037937 4.770292 13 H 0.004039 -0.000168 -0.056904 -0.001961 0.005401 0.367103 14 C 0.000082 0.001651 -0.032353 0.000819 -0.006770 0.684999 15 H 0.000005 -0.000051 0.004903 -0.000207 0.000054 -0.024686 16 H 0.000020 0.000066 -0.012403 0.000154 0.007086 -0.035271 13 14 15 16 1 C 0.000000 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000030 -0.000045 0.000002 -0.000008 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002107 -0.001594 -0.000103 0.000191 7 H 0.004039 0.000082 0.000005 0.000020 8 H -0.000168 0.001651 -0.000051 0.000066 9 C -0.056904 -0.032353 0.004903 -0.012403 10 H -0.001961 0.000819 -0.000207 0.000154 11 H 0.005401 -0.006770 0.000054 0.007086 12 C 0.367103 0.684999 -0.024686 -0.035271 13 H 0.610178 -0.047492 -0.008205 0.006121 14 C -0.047492 5.007073 0.365373 0.368716 15 H -0.008205 0.365373 0.568442 -0.043782 16 H 0.006121 0.368716 -0.043782 0.574909 Mulliken charges: 1 1 C -0.340469 2 H 0.134208 3 H 0.138260 4 C -0.041842 5 H 0.123958 6 C -0.301904 7 H 0.137778 8 H 0.150015 9 C -0.301933 10 H 0.150016 11 H 0.137778 12 C -0.041823 13 H 0.123960 14 C -0.340457 15 H 0.138254 16 H 0.134202 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.068001 4 C 0.082116 6 C -0.014111 9 C -0.014139 12 C 0.082137 14 C -0.068002 APT charges: 1 1 C -0.106848 2 H 0.017946 3 H 0.013847 4 C 0.069908 5 H -0.013635 6 C 0.103731 7 H -0.041182 8 H -0.043758 9 C 0.103676 10 H -0.043738 11 H -0.041173 12 C 0.069927 13 H -0.013643 14 C -0.106852 15 H 0.013848 16 H 0.017946 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.075055 4 C 0.056273 6 C 0.018791 9 C 0.018766 12 C 0.056284 14 C -0.075058 Electronic spatial extent (au): = 926.2730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3818 YY= -35.8024 ZZ= -40.5339 XY= 0.1565 XZ= -1.1408 YZ= 0.4393 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1425 YY= 2.4370 ZZ= -2.2945 XY= 0.1565 XZ= -1.1408 YZ= 0.4393 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0001 ZZZ= 0.0004 XYY= 0.0000 XXY= -0.0041 XXZ= -0.0020 XZZ= -0.0001 YZZ= -0.0006 YYZ= -0.0004 XYZ= -0.0050 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.4965 YYYY= -100.4446 ZZZZ= -83.7573 XXXY= 8.2857 XXXZ= -27.2842 YYYX= -1.2021 YYYZ= 0.9539 ZZZX= 0.3441 ZZZY= 0.9024 XXYY= -187.1081 XXZZ= -215.9140 YYZZ= -33.4063 XXYZ= 0.2091 YYXZ= -0.4419 ZZXY= 0.0974 N-N= 2.114860449447D+02 E-N=-9.649385986428D+02 KE= 2.322230524033D+02 Exact polarizability: 93.194 -7.739 58.612 -10.104 2.605 38.073 Approx polarizability: 117.320 -18.326 87.024 -17.271 6.650 54.748 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0004 0.0004 0.0007 0.8587 2.9215 11.0804 Low frequencies --- 73.9170 80.7457 121.0382 Diagonal vibrational polarizability: 1.5854204 0.9512379 3.7861419 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 73.9170 80.7455 121.0379 Red. masses -- 2.7071 2.6829 2.4758 Frc consts -- 0.0087 0.0103 0.0214 IR Inten -- 0.0176 0.1199 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.21 0.04 0.18 0.03 -0.13 -0.01 -0.10 2 1 0.10 -0.04 0.45 0.19 0.19 -0.09 -0.23 -0.01 -0.27 3 1 0.07 -0.04 0.25 -0.02 0.32 0.13 -0.11 -0.06 -0.13 4 6 -0.02 0.00 -0.10 -0.05 0.00 0.04 -0.03 0.03 0.13 5 1 -0.06 0.01 -0.32 -0.19 -0.01 0.16 0.06 0.02 0.29 6 6 -0.04 0.03 -0.12 0.01 -0.18 -0.07 -0.06 0.08 0.11 7 1 -0.05 0.02 -0.10 0.11 -0.17 -0.16 -0.06 0.08 0.29 8 1 -0.05 0.04 -0.13 -0.05 -0.30 -0.06 -0.19 0.25 0.02 9 6 -0.04 0.02 -0.12 0.01 -0.18 -0.07 0.06 -0.08 -0.11 10 1 -0.05 0.04 -0.13 -0.05 -0.30 -0.06 0.19 -0.25 -0.02 11 1 -0.05 0.02 -0.10 0.11 -0.17 -0.17 0.06 -0.08 -0.29 12 6 -0.02 0.00 -0.10 -0.05 0.00 0.04 0.03 -0.03 -0.13 13 1 -0.06 0.01 -0.32 -0.19 -0.01 0.16 -0.06 -0.02 -0.29 14 6 0.05 -0.03 0.21 0.04 0.18 0.03 0.13 0.01 0.10 15 1 0.07 -0.04 0.25 -0.02 0.32 0.13 0.11 0.06 0.13 16 1 0.10 -0.04 0.45 0.19 0.19 -0.09 0.23 0.01 0.27 4 5 6 A A A Frequencies -- 220.5704 348.9539 394.8423 Red. masses -- 1.7676 2.4940 1.9836 Frc consts -- 0.0507 0.1789 0.1822 IR Inten -- 0.1573 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.03 0.16 0.00 -0.02 0.08 0.05 -0.03 2 1 -0.17 -0.04 -0.27 0.11 0.01 -0.28 0.38 0.06 0.01 3 1 0.08 -0.12 0.26 0.21 -0.01 0.18 -0.08 0.30 -0.12 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 0.05 -0.13 0.07 0.09 0.00 -0.06 -0.04 0.08 7 1 -0.03 0.04 -0.20 0.06 0.08 0.16 -0.23 -0.06 0.23 8 1 -0.10 -0.04 -0.13 0.11 0.22 -0.02 -0.09 0.17 0.01 9 6 -0.02 0.05 -0.13 -0.07 -0.09 0.00 0.06 0.04 -0.08 10 1 -0.10 -0.04 -0.13 -0.11 -0.22 0.02 0.09 -0.17 -0.01 11 1 -0.03 0.04 -0.20 -0.06 -0.08 -0.16 0.23 0.06 -0.23 12 6 0.04 0.01 0.10 -0.17 -0.01 -0.04 0.02 0.15 -0.01 13 1 0.17 0.00 0.41 -0.30 0.00 -0.29 0.12 0.14 0.10 14 6 -0.01 -0.05 0.03 -0.16 0.00 0.02 -0.08 -0.05 0.03 15 1 0.08 -0.12 0.26 -0.21 0.01 -0.18 0.08 -0.30 0.12 16 1 -0.17 -0.04 -0.27 -0.11 -0.01 0.28 -0.38 -0.06 -0.01 7 8 9 A A A Frequencies -- 462.3773 625.9811 669.6185 Red. masses -- 1.9628 1.5556 1.4828 Frc consts -- 0.2472 0.3592 0.3917 IR Inten -- 2.9010 0.0000 19.9767 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.03 0.02 0.03 -0.01 -0.03 -0.01 0.01 0.02 2 1 -0.33 -0.04 0.18 0.06 -0.03 0.31 -0.14 0.02 -0.28 3 1 0.00 -0.26 -0.11 -0.05 -0.05 -0.49 0.13 -0.05 0.47 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 0.30 -0.04 -0.19 0.11 0.00 -0.11 0.06 -0.03 0.20 8 1 0.06 -0.28 0.03 -0.09 -0.19 0.05 0.18 0.13 0.05 9 6 0.10 -0.06 -0.01 -0.03 0.01 -0.04 0.03 -0.03 0.05 10 1 0.06 -0.28 0.03 0.09 0.19 -0.05 0.18 0.13 0.05 11 1 0.30 -0.04 -0.19 -0.11 0.00 0.11 0.06 -0.03 0.20 12 6 0.00 0.13 0.00 -0.08 -0.03 -0.11 -0.04 0.02 -0.12 13 1 -0.04 0.13 -0.09 -0.03 -0.05 0.23 0.01 0.00 0.21 14 6 -0.10 -0.03 0.02 -0.03 0.01 0.03 -0.01 0.01 0.02 15 1 0.00 -0.26 -0.11 0.05 0.05 0.49 0.13 -0.05 0.47 16 1 -0.33 -0.04 0.18 -0.06 0.03 -0.31 -0.14 0.02 -0.28 10 11 12 A A A Frequencies -- 788.3927 938.4731 938.6421 Red. masses -- 1.2178 2.0175 1.3574 Frc consts -- 0.4460 1.0469 0.7046 IR Inten -- 4.0592 9.3923 0.1889 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 -0.11 -0.04 0.00 0.02 -0.02 0.11 2 1 -0.10 0.01 0.05 0.32 -0.02 0.06 -0.05 0.02 -0.47 3 1 0.00 -0.06 -0.10 -0.29 0.36 0.20 -0.18 0.08 -0.48 4 6 0.01 0.01 0.04 -0.06 -0.06 0.03 -0.01 0.00 -0.03 5 1 -0.09 0.01 0.00 0.05 -0.07 -0.02 0.05 0.00 0.00 6 6 0.04 -0.05 -0.06 0.13 0.07 -0.04 -0.01 0.02 -0.02 7 1 0.05 -0.05 0.45 0.18 0.08 -0.05 0.03 0.03 -0.04 8 1 -0.16 0.40 -0.24 0.16 0.07 -0.04 0.00 -0.01 0.00 9 6 0.04 -0.05 -0.06 0.13 0.06 -0.04 -0.02 -0.04 0.03 10 1 -0.16 0.40 -0.24 0.15 0.08 -0.04 -0.04 0.00 0.01 11 1 0.05 -0.06 0.45 0.16 0.06 -0.03 -0.07 -0.04 0.04 12 6 0.01 0.01 0.04 -0.05 -0.06 0.04 0.02 0.02 0.02 13 1 -0.09 0.01 0.00 0.03 -0.06 -0.02 -0.06 0.02 0.01 14 6 -0.02 0.01 0.00 -0.11 -0.03 -0.04 0.00 0.02 -0.11 15 1 0.00 -0.06 -0.10 -0.21 0.31 0.35 0.23 -0.16 0.42 16 1 -0.10 0.01 0.05 0.31 -0.02 0.21 -0.02 -0.01 0.44 13 14 15 A A A Frequencies -- 940.1348 941.9209 1002.6373 Red. masses -- 1.4062 1.4223 1.8476 Frc consts -- 0.7323 0.7435 1.0943 IR Inten -- 64.0928 0.0010 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.12 0.06 0.05 0.03 0.06 -0.01 0.00 2 1 0.03 -0.02 0.47 -0.38 0.03 -0.08 -0.02 0.00 -0.24 3 1 0.22 -0.13 0.43 0.20 -0.30 -0.19 0.14 -0.07 0.15 4 6 0.03 0.02 0.03 0.02 0.02 -0.03 0.02 0.05 -0.05 5 1 -0.02 0.02 -0.01 -0.23 0.02 0.07 0.14 0.06 -0.21 6 6 -0.04 -0.02 0.01 0.00 -0.10 0.04 -0.15 0.02 0.08 7 1 -0.06 -0.02 0.02 -0.18 -0.12 0.18 -0.03 0.04 -0.22 8 1 -0.06 -0.02 0.00 0.04 0.11 0.00 -0.38 -0.30 0.09 9 6 -0.04 -0.02 0.01 0.01 0.10 -0.04 0.15 -0.02 -0.08 10 1 -0.06 -0.02 0.00 -0.03 -0.10 0.00 0.38 0.30 -0.09 11 1 -0.05 -0.02 0.02 0.19 0.12 -0.18 0.03 -0.04 0.22 12 6 0.03 0.02 0.03 -0.02 -0.02 0.03 -0.02 -0.05 0.05 13 1 -0.02 0.02 -0.01 0.23 -0.02 -0.07 -0.14 -0.06 0.21 14 6 0.00 0.02 -0.12 -0.06 -0.05 -0.03 -0.06 0.01 0.00 15 1 0.21 -0.12 0.44 -0.21 0.31 0.19 -0.14 0.08 -0.15 16 1 0.04 -0.02 0.47 0.39 -0.03 0.07 0.02 0.00 0.24 16 17 18 A A A Frequencies -- 1033.6594 1035.9784 1042.8270 Red. masses -- 2.5004 1.0883 1.3195 Frc consts -- 1.5740 0.6882 0.8454 IR Inten -- 0.0002 19.6600 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.01 0.00 -0.01 -0.01 0.01 -0.01 0.01 2 1 0.02 0.00 -0.26 -0.01 0.01 -0.34 0.10 -0.02 0.27 3 1 -0.03 0.09 0.25 0.03 0.03 0.24 -0.05 0.02 -0.18 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 0.35 -0.04 0.11 0.08 0.01 0.04 0.05 0.00 -0.06 8 1 0.15 -0.17 0.23 -0.11 -0.05 -0.01 -0.03 -0.09 0.08 9 6 -0.15 0.07 -0.20 -0.01 0.00 0.01 0.00 0.01 -0.07 10 1 -0.15 0.17 -0.23 -0.11 -0.05 -0.01 0.03 0.09 -0.08 11 1 -0.35 0.04 -0.11 0.08 0.01 0.03 -0.05 0.00 0.06 12 6 0.02 0.01 0.02 0.02 0.01 0.05 0.02 -0.01 0.09 13 1 0.04 0.00 0.22 -0.05 0.04 -0.54 -0.20 0.02 -0.55 14 6 0.03 0.02 -0.01 0.00 -0.01 -0.01 -0.01 0.01 -0.01 15 1 0.03 -0.09 -0.26 0.03 0.03 0.24 0.05 -0.02 0.18 16 1 -0.02 0.00 0.27 -0.02 0.01 -0.34 -0.10 0.02 -0.27 19 20 21 A A A Frequencies -- 1068.1916 1203.4401 1251.2748 Red. masses -- 1.3461 2.0961 1.4142 Frc consts -- 0.9049 1.7886 1.3045 IR Inten -- 9.5969 0.0000 0.6636 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.05 -0.06 0.01 -0.04 -0.03 0.01 2 1 0.29 -0.04 0.01 0.26 -0.03 -0.07 0.14 -0.02 -0.02 3 1 -0.13 0.17 0.00 -0.18 0.21 0.06 -0.13 0.14 0.01 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 -0.06 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 0.27 0.00 0.12 -0.24 -0.17 0.25 -0.43 -0.11 0.03 8 1 -0.30 -0.06 -0.05 -0.07 0.15 -0.11 0.44 0.11 0.07 9 6 -0.06 -0.04 0.02 0.02 0.15 0.02 -0.03 -0.07 -0.03 10 1 -0.30 -0.06 -0.05 0.07 -0.15 0.11 0.44 0.11 0.07 11 1 0.27 0.00 0.12 0.24 0.17 -0.25 -0.43 -0.11 0.03 12 6 0.02 0.07 -0.04 -0.06 -0.13 0.01 0.06 0.08 0.02 13 1 0.40 0.07 0.09 -0.29 -0.13 0.06 0.07 0.08 -0.06 14 6 -0.01 -0.05 0.00 0.05 0.06 -0.01 -0.04 -0.03 0.01 15 1 -0.13 0.17 0.00 0.18 -0.21 -0.06 -0.13 0.14 0.01 16 1 0.29 -0.04 0.01 -0.26 0.03 0.07 0.14 -0.02 -0.03 22 23 24 A A A Frequencies -- 1289.1751 1323.8405 1339.0764 Red. masses -- 1.2798 1.1071 1.2594 Frc consts -- 1.2532 1.1432 1.3305 IR Inten -- 6.4005 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.02 -0.03 -0.01 -0.01 0.07 0.01 2 1 -0.06 0.02 0.04 0.14 -0.03 -0.04 -0.25 0.06 0.07 3 1 0.05 -0.07 -0.07 0.04 -0.06 -0.01 0.03 -0.02 -0.01 4 6 -0.01 -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 0.00 -0.04 0.02 -0.02 -0.03 0.01 -0.04 -0.02 7 1 0.44 0.05 0.14 0.36 0.01 0.16 0.23 -0.02 0.14 8 1 0.45 0.03 0.12 -0.44 0.03 -0.19 -0.17 0.03 -0.10 9 6 -0.08 0.00 -0.04 -0.03 0.02 0.03 -0.01 0.04 0.02 10 1 0.45 0.03 0.12 0.45 -0.03 0.19 0.17 -0.03 0.10 11 1 0.44 0.05 0.14 -0.36 -0.01 -0.16 -0.23 0.02 -0.14 12 6 -0.01 -0.03 0.03 0.02 -0.01 0.01 0.02 0.06 0.00 13 1 0.18 -0.03 -0.07 0.26 -0.01 -0.10 -0.53 0.07 0.13 14 6 0.01 0.03 0.00 -0.02 0.03 0.01 0.01 -0.07 -0.01 15 1 0.05 -0.07 -0.07 -0.04 0.06 0.01 -0.03 0.02 0.01 16 1 -0.06 0.02 0.04 -0.14 0.03 0.04 0.25 -0.06 -0.07 25 26 27 A A A Frequencies -- 1343.0544 1383.8291 1473.9477 Red. masses -- 1.2417 1.4073 1.1805 Frc consts -- 1.3197 1.5878 1.5110 IR Inten -- 1.4009 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 -0.01 0.01 -0.01 -0.01 -0.01 0.02 0.01 2 1 0.30 -0.06 -0.08 0.14 -0.01 -0.01 0.39 0.03 -0.11 3 1 0.03 -0.06 -0.02 0.07 -0.11 -0.05 0.22 -0.40 -0.08 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 0.20 0.04 0.03 0.44 0.02 0.21 -0.09 -0.01 -0.19 8 1 0.07 0.00 0.03 0.42 -0.01 0.14 0.01 0.18 -0.05 9 6 -0.03 0.02 -0.01 0.13 0.03 0.02 -0.03 0.01 -0.01 10 1 0.07 0.00 0.03 -0.42 0.01 -0.14 -0.01 -0.17 0.05 11 1 0.20 0.04 0.03 -0.44 -0.02 -0.21 0.09 0.01 0.19 12 6 -0.01 0.06 0.01 0.01 -0.02 -0.02 0.07 -0.01 -0.02 13 1 -0.56 0.06 0.15 0.00 -0.02 -0.01 -0.17 -0.01 0.06 14 6 0.03 -0.07 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.01 15 1 0.03 -0.06 -0.02 -0.07 0.11 0.05 -0.22 0.40 0.08 16 1 0.30 -0.07 -0.08 -0.14 0.01 0.01 -0.39 -0.03 0.11 28 29 30 A A A Frequencies -- 1476.5081 1508.9889 1523.5603 Red. masses -- 1.1822 1.1109 1.1070 Frc consts -- 1.5185 1.4904 1.5140 IR Inten -- 1.4904 0.0000 5.6317 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 2 1 -0.41 -0.03 0.11 0.12 0.01 -0.02 -0.08 -0.01 0.01 3 1 -0.23 0.42 0.08 0.07 -0.13 -0.03 -0.04 0.08 0.02 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 0.08 0.02 0.11 -0.20 -0.01 0.44 0.16 0.00 -0.46 8 1 -0.01 -0.11 0.04 -0.02 -0.47 0.09 0.00 0.48 -0.10 9 6 -0.03 0.01 -0.01 -0.03 -0.04 0.04 -0.02 -0.04 0.05 10 1 -0.01 -0.12 0.04 0.02 0.47 -0.09 0.00 0.48 -0.10 11 1 0.08 0.02 0.11 0.20 0.01 -0.44 0.16 0.00 -0.46 12 6 0.07 -0.01 -0.02 0.02 0.00 0.00 0.01 0.00 0.00 13 1 -0.20 -0.01 0.06 -0.05 0.00 0.00 -0.02 0.00 -0.02 14 6 0.02 -0.02 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 15 1 -0.23 0.42 0.08 -0.07 0.13 0.03 -0.04 0.08 0.02 16 1 -0.41 -0.03 0.11 -0.12 -0.01 0.02 -0.08 -0.01 0.01 31 32 33 A A A Frequencies -- 1731.2326 1734.4718 3021.2171 Red. masses -- 4.4481 4.4985 1.0617 Frc consts -- 7.8548 7.9735 5.7100 IR Inten -- 0.0002 18.1508 0.0041 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 -0.12 -0.07 -0.22 0.12 0.06 0.00 0.00 0.00 2 1 -0.31 -0.18 0.07 0.30 0.17 -0.07 0.00 0.01 0.00 3 1 0.02 0.33 0.00 -0.02 -0.32 0.00 0.00 0.00 0.00 4 6 -0.27 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 -0.11 -0.02 0.02 0.13 0.02 -0.01 0.04 -0.32 -0.02 8 1 0.10 0.03 0.01 -0.07 -0.03 0.01 -0.18 0.16 0.57 9 6 -0.04 0.01 0.01 -0.05 0.00 0.01 -0.01 -0.01 0.05 10 1 -0.10 -0.03 -0.01 -0.07 -0.03 0.01 0.18 -0.16 -0.58 11 1 0.11 0.02 -0.02 0.13 0.02 -0.01 -0.04 0.32 0.02 12 6 0.26 -0.10 -0.08 0.27 -0.10 -0.08 0.00 0.00 0.00 13 1 -0.25 -0.13 0.06 -0.26 -0.13 0.06 0.00 0.02 0.00 14 6 -0.22 0.12 0.07 -0.22 0.12 0.07 0.00 0.00 0.00 15 1 -0.02 -0.32 0.00 -0.03 -0.32 -0.01 0.00 0.00 0.00 16 1 0.31 0.17 -0.07 0.30 0.17 -0.07 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 3030.7727 3059.6882 3079.7156 Red. masses -- 1.0612 1.0984 1.1026 Frc consts -- 5.7432 6.0585 6.1617 IR Inten -- 53.5036 0.0003 35.6811 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 0.01 0.00 0.00 0.05 0.00 0.00 -0.12 -0.01 6 6 0.01 0.02 -0.04 -0.01 0.06 0.02 0.01 -0.06 -0.03 7 1 0.04 -0.38 -0.02 0.06 -0.62 -0.01 -0.06 0.58 0.01 8 1 -0.17 0.16 0.55 0.09 -0.07 -0.29 -0.11 0.09 0.35 9 6 0.01 0.02 -0.04 0.01 -0.06 -0.02 0.01 -0.06 -0.03 10 1 -0.17 0.15 0.54 -0.09 0.07 0.29 -0.11 0.08 0.35 11 1 0.04 -0.38 -0.02 -0.06 0.63 0.01 -0.06 0.58 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 16 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 37 38 39 A A A Frequencies -- 3134.7358 3135.8326 3154.7342 Red. masses -- 1.0836 1.0836 1.0661 Frc consts -- 6.2735 6.2778 6.2513 IR Inten -- 0.0011 56.2247 14.7802 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.04 0.03 0.01 2 1 0.00 0.09 0.00 0.00 0.09 0.00 0.01 -0.57 -0.03 3 1 -0.14 -0.08 0.03 -0.14 -0.08 0.03 0.35 0.21 -0.08 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 0.00 0.04 0.00 -0.01 0.10 0.00 0.00 0.01 0.00 8 1 -0.01 0.01 0.03 -0.02 0.01 0.05 -0.01 0.00 0.01 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 -0.03 -0.02 0.01 0.05 -0.01 0.00 0.01 11 1 0.00 -0.04 0.00 -0.01 0.10 0.00 0.00 0.01 0.00 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 -0.02 0.00 13 1 -0.01 -0.68 -0.03 0.01 0.67 0.03 0.00 0.15 0.01 14 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.03 0.01 15 1 0.14 0.08 -0.03 -0.14 -0.08 0.03 0.33 0.20 -0.08 16 1 0.00 -0.09 0.00 0.00 0.09 0.00 0.01 -0.53 -0.03 40 41 42 A A A Frequencies -- 3154.9902 3233.0755 3233.1134 Red. masses -- 1.0664 1.1155 1.1155 Frc consts -- 6.2539 6.8699 6.8701 IR Inten -- 0.0143 6.4661 38.9481 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.01 -0.05 -0.07 0.01 0.02 0.03 0.00 2 1 -0.01 0.53 0.03 -0.03 0.55 0.03 0.01 -0.23 -0.01 3 1 -0.33 -0.20 0.08 0.62 0.35 -0.15 -0.26 -0.15 0.06 4 6 -0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.00 -0.16 -0.01 0.00 0.10 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 12 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.00 0.17 0.01 0.00 -0.04 0.00 0.00 -0.10 0.00 14 6 -0.04 0.03 0.01 0.02 0.03 0.00 0.05 0.07 -0.01 15 1 0.35 0.21 -0.08 -0.26 -0.15 0.06 -0.62 -0.35 0.15 16 1 0.01 -0.57 -0.03 0.01 -0.23 -0.01 0.03 -0.55 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.869441352.109861373.08965 X 0.99998 -0.00351 -0.00545 Y 0.00345 0.99993 -0.01122 Z 0.00549 0.01120 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78122 0.06406 0.06308 Rotational constants (GHZ): 16.27808 1.33476 1.31437 Zero-point vibrational energy 374127.2 (Joules/Mol) 89.41854 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.35 116.17 174.15 317.35 502.07 (Kelvin) 568.09 665.26 900.65 963.43 1134.32 1350.25 1350.49 1352.64 1355.21 1442.57 1487.20 1490.54 1500.39 1536.89 1731.48 1800.30 1854.83 1904.71 1926.63 1932.35 1991.02 2120.68 2124.36 2171.10 2192.06 2490.85 2495.51 4346.85 4360.60 4402.20 4431.02 4510.18 4511.76 4538.95 4539.32 4651.67 4651.72 Zero-point correction= 0.142498 (Hartree/Particle) Thermal correction to Energy= 0.149845 Thermal correction to Enthalpy= 0.150789 Thermal correction to Gibbs Free Energy= 0.110916 Sum of electronic and zero-point Energies= -234.469214 Sum of electronic and thermal Energies= -234.461867 Sum of electronic and thermal Enthalpies= -234.460923 Sum of electronic and thermal Free Energies= -234.500796 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.029 25.455 83.921 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.252 19.494 17.968 Vibration 1 0.599 1.966 4.046 Vibration 2 0.600 1.962 3.873 Vibration 3 0.609 1.932 3.084 Vibration 4 0.647 1.810 1.954 Vibration 5 0.726 1.577 1.171 Vibration 6 0.762 1.481 0.982 Vibration 7 0.820 1.334 0.759 Q Log10(Q) Ln(Q) Total Bot 0.960368D-51 -51.017562 -117.472278 Total V=0 0.336203D+15 14.526601 33.448736 Vib (Bot) 0.202317D-63 -63.693967 -146.660780 Vib (Bot) 1 0.278867D+01 0.445397 1.025565 Vib (Bot) 2 0.255023D+01 0.406580 0.936184 Vib (Bot) 3 0.168797D+01 0.227364 0.523526 Vib (Bot) 4 0.896569D+00 -0.047417 -0.109181 Vib (Bot) 5 0.529081D+00 -0.276478 -0.636615 Vib (Bot) 6 0.453109D+00 -0.343797 -0.791622 Vib (Bot) 7 0.367131D+00 -0.435178 -1.002035 Vib (V=0) 0.708266D+02 1.850196 4.260235 Vib (V=0) 1 0.333314D+01 0.522854 1.203915 Vib (V=0) 2 0.309878D+01 0.491191 1.131010 Vib (V=0) 3 0.226047D+01 0.354198 0.815571 Vib (V=0) 4 0.152656D+01 0.183715 0.423020 Vib (V=0) 5 0.122796D+01 0.089184 0.205355 Vib (V=0) 6 0.117477D+01 0.069951 0.161068 Vib (V=0) 7 0.112031D+01 0.049339 0.113606 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162408D+06 5.210608 11.997868 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007445 -0.000009365 0.000006509 2 1 -0.000001814 0.000006971 0.000000301 3 1 -0.000006651 0.000002959 0.000000030 4 6 0.000003374 0.000010761 0.000003348 5 1 0.000014452 -0.000010137 0.000001493 6 6 -0.000003222 -0.000005271 -0.000003801 7 1 0.000005213 0.000006503 -0.000002110 8 1 0.000002874 -0.000000163 0.000000361 9 6 0.000089283 0.000034349 -0.000012652 10 1 -0.000015424 0.000007758 0.000005777 11 1 -0.000007254 -0.000007984 -0.000007746 12 6 -0.000106803 -0.000047039 -0.000002307 13 1 0.000014361 0.000009460 0.000006957 14 6 0.000014864 0.000004391 0.000008350 15 1 0.000003046 0.000001237 -0.000002156 16 1 0.000001144 -0.000004432 -0.000002353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106803 RMS 0.000022830 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 --- 0.00053 0.00068 0.00135 0.00354 0.01125 Eigenvalues --- 0.01253 0.01453 0.02848 0.02994 0.03449 Eigenvalues --- 0.04589 0.04842 0.06023 0.06192 0.06665 Eigenvalues --- 0.07627 0.08234 0.08786 0.08864 0.11714 Eigenvalues --- 0.13027 0.14216 0.15233 0.17125 0.17255 Eigenvalues --- 0.20255 0.21391 0.24098 0.30963 0.43229 Eigenvalues --- 0.50999 0.58302 0.58572 0.69739 0.74479 Eigenvalues --- 0.81593 0.82327 0.84094 0.95153 0.96735 Eigenvalues --- 1.48128 1.48149 Angle between quadratic step and forces= 80.41 degrees. Linear search not attempted -- first point. TrRot= -0.000002 0.000010 -0.000006 0.000002 -0.000002 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.66782 -0.00001 0.00000 -0.00012 -0.00012 5.66770 Y1 -0.38348 -0.00001 0.00000 -0.00028 -0.00025 -0.38373 Z1 -0.28411 0.00001 0.00000 -0.00003 -0.00003 -0.28413 X2 5.74006 0.00000 0.00000 -0.00072 -0.00071 5.73934 Y2 -2.43616 0.00001 0.00000 -0.00025 -0.00021 -2.43637 Z2 -0.39639 0.00000 0.00000 -0.00074 -0.00073 -0.39712 X3 7.41226 -0.00001 0.00000 0.00013 0.00013 7.41239 Y3 0.61800 0.00000 0.00000 -0.00059 -0.00056 0.61744 Z3 -0.69917 0.00000 0.00000 0.00032 0.00033 -0.69884 X4 3.55137 0.00000 0.00000 0.00023 0.00023 3.55160 Y4 0.83314 0.00001 0.00000 0.00015 0.00018 0.83332 Z4 0.34089 0.00000 0.00000 0.00026 0.00026 0.34115 X5 3.57101 0.00001 0.00000 0.00103 0.00101 3.57203 Y5 2.89467 -0.00001 0.00000 0.00008 0.00011 2.89477 Z5 0.42602 0.00000 0.00000 0.00102 0.00102 0.42704 X6 1.05871 0.00000 0.00000 0.00001 0.00000 1.05871 Y6 -0.40128 -0.00001 0.00000 0.00041 0.00042 -0.40086 Z6 0.92657 0.00000 0.00000 -0.00016 -0.00016 0.92641 X7 1.27214 0.00001 0.00000 0.00007 0.00007 1.27221 Y7 -2.46479 0.00001 0.00000 0.00043 0.00044 -2.46435 Z7 0.88930 0.00000 0.00000 -0.00024 -0.00024 0.88906 X8 0.46046 0.00000 0.00000 -0.00009 -0.00010 0.46036 Y8 0.10100 0.00000 0.00000 0.00030 0.00031 0.10131 Z8 2.85232 0.00000 0.00000 -0.00016 -0.00017 2.85215 X9 -1.05874 0.00009 0.00000 0.00002 0.00002 -1.05872 Y9 0.40062 0.00003 0.00000 0.00026 0.00027 0.40089 Z9 -0.92623 -0.00001 0.00000 -0.00019 -0.00020 -0.92643 X10 -0.46012 -0.00002 0.00000 -0.00025 -0.00024 -0.46037 Y10 -0.10159 0.00001 0.00000 0.00031 0.00032 -0.10128 Z10 -2.85192 0.00001 0.00000 -0.00024 -0.00025 -2.85217 X11 -1.27178 -0.00001 0.00000 -0.00043 -0.00044 -1.27222 Y11 2.46419 -0.00001 0.00000 0.00019 0.00020 2.46439 Z11 -0.88874 -0.00001 0.00000 -0.00033 -0.00034 -0.88908 X12 -3.55154 -0.00011 0.00000 -0.00007 -0.00007 -3.55161 Y12 -0.83311 -0.00005 0.00000 -0.00018 -0.00018 -0.83329 Z12 -0.34122 0.00000 0.00000 0.00006 0.00005 -0.34117 X13 -3.57262 0.00001 0.00000 0.00057 0.00058 -3.57203 Y13 -2.89455 0.00001 0.00000 -0.00018 -0.00018 -2.89474 Z13 -0.42785 0.00001 0.00000 0.00080 0.00078 -0.42706 X14 -5.66761 0.00001 0.00000 -0.00009 -0.00010 -5.66771 Y14 0.38404 0.00000 0.00000 -0.00026 -0.00027 0.38377 Z14 0.28413 0.00001 0.00000 0.00000 -0.00002 0.28412 X15 -7.41242 0.00000 0.00000 0.00002 0.00002 -7.41240 Y15 -0.61708 0.00000 0.00000 -0.00031 -0.00032 -0.61740 Z15 0.69851 0.00000 0.00000 0.00034 0.00032 0.69883 X16 -5.73906 0.00000 0.00000 -0.00028 -0.00029 -5.73935 Y16 2.43667 0.00000 0.00000 -0.00024 -0.00026 2.43641 Z16 0.39774 0.00000 0.00000 -0.00061 -0.00063 0.39711 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001020 0.001800 YES RMS Displacement 0.000381 0.001200 YES Predicted change in Energy=-3.481209D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RB3LYP|6-31G(d)|C6H10|YC8512|19-Ja n-2016|0||# freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultraf ine||Title Card Required||0,1|C,2.99928325,-0.20292918,-0.15034262|H,3 .03750656,-1.2891603,-0.20976273|H,3.92240022,0.32702957,-0.36998644|C ,1.87930605,0.44088044,0.18039227|H,1.88969867,1.53179182,0.22543958|C ,0.56024417,-0.21234632,0.49031986|H,0.67318695,-1.30431301,0.47059839 |H,0.2436661,0.05344922,1.5093813|C,-0.56026182,0.21200103,-0.4901412| H,-0.24348694,-0.05376007,-1.50917144|H,-0.67299666,1.30399314,-0.4703 0307|C,-1.87939419,-0.44086036,-0.18056713|H,-1.89054658,-1.53173195,- 0.22640654|C,-2.999172,0.20322405,0.15035601|H,-3.9224836,-0.32654455, 0.36963296|H,-3.03697742,1.28942821,0.21047482||Version=EM64W-G09RevD. 01|State=1-A|HF=-234.6117116|RMSD=5.639e-009|RMSF=2.283e-005|ZeroPoint =0.1424975|Thermal=0.1498449|Dipole=-0.0000137,-0.0000453,-0.0000402|D 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Job cpu time: 0 days 0 hours 2 minutes 35.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 19 15:46:53 2016.