Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9240. 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 09-Mar-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\hexadiene_anti_2_Ci_6- 31G_4_freq.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; ---------------------------------------------------- Frequency of 1,5-hexadiene anti 2 Ci con B3LYP/6-31G ---------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.56025 -0.2121 0.4903 C -0.56026 0.21205 -0.4904 H 0.67326 -1.30402 0.47077 H 0.24358 0.05397 1.50921 H -0.67316 1.30398 -0.47074 H -0.24356 -0.05396 -1.50932 C 1.87939 0.441 0.18041 C 2.99919 -0.20315 -0.15028 H 1.89018 1.53187 0.22554 H 3.9224 0.32659 -0.36999 H 3.03718 -1.28938 -0.20946 C -1.87944 -0.44096 -0.18056 C -2.99916 0.20316 0.15046 H -1.89038 -1.53182 -0.226 H -3.92234 -0.32663 0.37018 H -3.03703 1.28937 0.2102 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 0.560253 -0.212101 0.490300 2 6 0 -0.560259 0.212051 -0.490399 3 1 0 0.673257 -1.304015 0.470773 4 1 0 0.243580 0.053971 1.509206 5 1 0 -0.673155 1.303984 -0.470738 6 1 0 -0.243561 -0.053961 -1.509323 7 6 0 1.879393 0.440998 0.180412 8 6 0 2.999188 -0.203149 -0.150285 9 1 0 1.890184 1.531866 0.225542 10 1 0 3.922398 0.326594 -0.369987 11 1 0 3.037182 -1.289382 -0.209458 12 6 0 -1.879437 -0.440960 -0.180560 13 6 0 -2.999159 0.203165 0.150464 14 1 0 -1.890384 -1.531818 -0.226001 15 1 0 -3.922338 -0.326630 0.370182 16 1 0 -3.037033 1.289370 0.210203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548297 0.000000 3 H 1.097920 2.178042 0.000000 4 H 1.099657 2.160918 1.762695 0.000000 5 H 2.177936 1.097930 3.082358 2.514580 0.000000 6 H 2.160930 1.099666 2.514750 3.059489 1.762732 7 C 1.504227 2.540533 2.141062 2.142747 2.772047 8 C 2.521672 3.599685 2.647182 3.226979 3.982492 9 H 2.209125 2.873875 3.095686 2.557982 2.665979 10 H 3.512023 4.485737 3.731312 4.139975 4.699420 11 H 2.790228 3.908300 2.459892 3.544378 4.534359 12 C 2.540574 1.504212 2.772245 2.758163 2.141063 13 C 3.599632 2.521709 3.982566 3.519062 2.647261 14 H 2.874085 2.209122 2.666391 3.174819 3.095694 15 H 4.485662 3.512029 4.699457 4.335563 3.731385 16 H 3.908112 2.790317 4.534291 3.738455 2.460044 6 7 8 9 10 6 H 0.000000 7 C 2.758101 0.000000 8 C 3.519184 1.333501 0.000000 9 H 3.174503 1.091855 2.093182 0.000000 10 H 4.335680 2.118938 1.086837 2.436643 0.000000 11 H 3.738875 2.118180 1.088507 3.076405 1.849529 12 C 2.142771 3.877751 4.884511 4.273992 5.855452 13 C 3.227124 4.884438 6.019610 5.067224 6.942195 14 H 2.557930 4.274154 5.067446 4.886998 6.104332 15 H 4.140083 5.855369 6.942164 6.104125 7.906607 16 H 3.544685 4.989175 6.228445 4.933205 7.049627 11 12 13 14 15 11 H 0.000000 12 C 4.989368 0.000000 13 C 6.228535 1.333511 0.000000 14 H 4.933554 1.091859 2.093150 0.000000 15 H 7.049666 2.118923 1.086838 2.436545 0.000000 16 H 6.612274 2.118199 1.088505 3.076391 1.849543 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 -0.560253 -0.212101 -0.490300 2 6 0 0.560259 0.212051 0.490399 3 1 0 -0.673257 -1.304015 -0.470773 4 1 0 -0.243580 0.053971 -1.509206 5 1 0 0.673155 1.303984 0.470738 6 1 0 0.243561 -0.053961 1.509323 7 6 0 -1.879393 0.440998 -0.180412 8 6 0 -2.999188 -0.203149 0.150285 9 1 0 -1.890184 1.531866 -0.225542 10 1 0 -3.922398 0.326594 0.369987 11 1 0 -3.037182 -1.289382 0.209458 12 6 0 1.879437 -0.440960 0.180560 13 6 0 2.999159 0.203165 -0.150464 14 1 0 1.890384 -1.531818 0.226001 15 1 0 3.922338 -0.326630 -0.370182 16 1 0 3.037033 1.289370 -0.210203 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2751391 1.3347579 1.3143689 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 211.4837729107 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) = -234.611711657 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= 1.10D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 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 -10.18721 -10.18699 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80862 -0.76793 -0.70912 -0.63052 Alpha occ. eigenvalues -- -0.55581 -0.54728 -0.47485 -0.45810 -0.43915 Alpha occ. eigenvalues -- -0.40101 -0.39954 -0.38018 -0.35061 -0.33831 Alpha occ. eigenvalues -- -0.32900 -0.25910 -0.24664 Alpha virt. eigenvalues -- 0.01994 0.02741 0.10996 0.11371 0.12810 Alpha virt. eigenvalues -- 0.14704 0.15084 0.15797 0.18785 0.18829 Alpha virt. eigenvalues -- 0.19136 0.20591 0.24356 0.29684 0.31245 Alpha virt. eigenvalues -- 0.37521 0.37742 0.48795 0.51647 0.53033 Alpha virt. eigenvalues -- 0.53181 0.54843 0.58046 0.60563 0.60754 Alpha virt. eigenvalues -- 0.65083 0.66977 0.67848 0.68782 0.70375 Alpha virt. eigenvalues -- 0.74652 0.76288 0.79368 0.83501 0.84899 Alpha virt. eigenvalues -- 0.86695 0.87555 0.90046 0.90133 0.93157 Alpha virt. eigenvalues -- 0.93341 0.95925 0.96571 0.99383 1.10446 Alpha virt. eigenvalues -- 1.17504 1.18907 1.30467 1.30961 1.33678 Alpha virt. eigenvalues -- 1.37827 1.47351 1.48768 1.60920 1.62165 Alpha virt. eigenvalues -- 1.67720 1.71138 1.75441 1.85529 1.90205 Alpha virt. eigenvalues -- 1.91174 1.94113 1.98933 1.99921 2.01711 Alpha virt. eigenvalues -- 2.08912 2.13619 2.20152 2.23352 2.25377 Alpha virt. eigenvalues -- 2.34893 2.35743 2.41829 2.46357 2.51930 Alpha virt. eigenvalues -- 2.59868 2.61720 2.78455 2.78808 2.85134 Alpha virt. eigenvalues -- 2.93630 4.10562 4.12834 4.18607 4.32159 Alpha virt. eigenvalues -- 4.39385 4.51477 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054583 0.351903 0.367806 0.363114 -0.038443 -0.043984 2 C 0.351903 5.054572 -0.038434 -0.043982 0.367807 0.363116 3 H 0.367806 -0.038434 0.597642 -0.035490 0.005348 -0.004586 4 H 0.363114 -0.043982 -0.035490 0.596214 -0.004588 0.006297 5 H -0.038443 0.367807 0.005348 -0.004588 0.597654 -0.035488 6 H -0.043984 0.363116 -0.004586 0.006297 -0.035488 0.596206 7 C 0.388343 -0.041043 -0.037930 -0.032391 -0.002063 0.000502 8 C -0.032351 -0.001594 -0.006770 0.000818 0.000083 0.001651 9 H -0.056901 -0.002108 0.005399 -0.001956 0.004042 -0.000168 10 H 0.004904 -0.000103 0.000054 -0.000207 0.000005 -0.000051 11 H -0.012407 0.000191 0.007086 0.000154 0.000020 0.000066 12 C -0.041041 0.388346 -0.002060 0.000500 -0.037931 -0.032387 13 C -0.001597 -0.032353 0.000082 0.001652 -0.006770 0.000821 14 H -0.002106 -0.056898 0.004039 -0.000168 0.005400 -0.001958 15 H -0.000103 0.004903 0.000005 -0.000051 0.000054 -0.000207 16 H 0.000191 -0.012404 0.000020 0.000066 0.007085 0.000154 7 8 9 10 11 12 1 C 0.388343 -0.032351 -0.056901 0.004904 -0.012407 -0.041041 2 C -0.041043 -0.001594 -0.002108 -0.000103 0.000191 0.388346 3 H -0.037930 -0.006770 0.005399 0.000054 0.007086 -0.002060 4 H -0.032391 0.000818 -0.001956 -0.000207 0.000154 0.000500 5 H -0.002063 0.000083 0.004042 0.000005 0.000020 -0.037931 6 H 0.000502 0.001651 -0.000168 -0.000051 0.000066 -0.032387 7 C 4.770354 0.685005 0.367103 -0.024694 -0.035265 0.003960 8 C 0.685005 5.007056 -0.047490 0.365376 0.368719 -0.000045 9 H 0.367103 -0.047490 0.610156 -0.008202 0.006120 0.000030 10 H -0.024694 0.365376 -0.008202 0.568448 -0.043783 0.000002 11 H -0.035265 0.368719 0.006120 -0.043783 0.574899 -0.000008 12 C 0.003960 -0.000045 0.000030 0.000002 -0.000008 4.770353 13 C -0.000045 -0.000001 0.000000 0.000000 0.000000 0.685002 14 H 0.000030 0.000000 0.000006 0.000000 0.000000 0.367103 15 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024693 16 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.035268 13 14 15 16 1 C -0.001597 -0.002106 -0.000103 0.000191 2 C -0.032353 -0.056898 0.004903 -0.012404 3 H 0.000082 0.004039 0.000005 0.000020 4 H 0.001652 -0.000168 -0.000051 0.000066 5 H -0.006770 0.005400 0.000054 0.007085 6 H 0.000821 -0.001958 -0.000207 0.000154 7 C -0.000045 0.000030 0.000002 -0.000008 8 C -0.000001 0.000000 0.000000 0.000000 9 H 0.000000 0.000006 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.685002 0.367103 -0.024693 -0.035268 13 C 5.007052 -0.047491 0.365376 0.368720 14 H -0.047491 0.610160 -0.008204 0.006120 15 H 0.365376 -0.008204 0.568447 -0.043781 16 H 0.368720 0.006120 -0.043781 0.574898 Mulliken charges: 1 1 C -0.301913 2 C -0.301920 3 H 0.137788 4 H 0.150017 5 H 0.137786 6 H 0.150017 7 C -0.041860 8 C -0.340457 9 H 0.123968 10 H 0.138251 11 H 0.134208 12 C -0.041865 13 C -0.340449 14 H 0.123967 15 H 0.138252 16 H 0.134208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014108 2 C -0.014117 7 C 0.082108 8 C -0.067997 12 C 0.082102 13 C -0.067989 APT charges: 1 1 C 0.103687 2 C 0.103687 3 H -0.041158 4 H -0.043735 5 H -0.041161 6 H -0.043724 7 C 0.069884 8 C -0.106862 9 H -0.013616 10 H 0.013840 11 H 0.017954 12 C 0.069898 13 C -0.106871 14 H -0.013627 15 H 0.013844 16 H 0.017959 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.018794 2 C 0.018802 7 C 0.056268 8 C -0.075068 12 C 0.056271 13 C -0.075068 Electronic spatial extent (au): = 926.2755 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= -0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3825 YY= -35.8013 ZZ= -40.5337 XY= -0.1563 XZ= -1.1409 YZ= -0.4386 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1433 YY= 2.4379 ZZ= -2.2946 XY= -0.1563 XZ= -1.1409 YZ= -0.4386 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0027 YYY= 0.0000 ZZZ= 0.0002 XYY= -0.0003 XXY= -0.0021 XXZ= -0.0034 XZZ= 0.0008 YZZ= 0.0000 YYZ= -0.0005 XYZ= -0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.5191 YYYY= -100.4442 ZZZZ= -83.7671 XXXY= -8.2791 XXXZ= -27.2949 YYYX= 1.2014 YYYZ= -0.9514 ZZZX= 0.3440 ZZZY= -0.9030 XXYY= -187.1030 XXZZ= -215.9100 YYZZ= -33.4079 XXYZ= -0.2007 YYXZ= -0.4399 ZZXY= -0.0984 N-N= 2.114837729107D+02 E-N=-9.649342215246D+02 KE= 2.322230907954D+02 Exact polarizability: 93.191 7.741 58.612 -10.104 -2.603 38.073 Approx polarizability: 117.314 18.330 87.026 -17.271 -6.648 54.747 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 --- -0.0007 -0.0006 -0.0005 1.9621 2.7874 8.9801 Low frequencies --- 73.7965 80.6563 120.9562 Diagonal vibrational polarizability: 1.5862608 0.9520429 3.7873561 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 -- 73.7965 80.6563 120.9560 Red. masses -- 2.7047 2.6839 2.4752 Frc consts -- 0.0087 0.0103 0.0213 IR Inten -- 0.0175 0.1201 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.12 0.01 0.18 -0.07 0.06 0.08 -0.11 2 6 0.04 0.03 0.12 0.01 0.18 -0.07 -0.06 -0.08 0.11 3 1 0.05 0.02 0.10 0.11 0.17 -0.17 0.06 0.08 -0.29 4 1 0.05 0.04 0.13 -0.05 0.30 -0.06 0.19 0.25 -0.02 5 1 0.05 0.02 0.10 0.11 0.17 -0.17 -0.06 -0.08 0.29 6 1 0.05 0.04 0.13 -0.05 0.30 -0.06 -0.19 -0.25 0.02 7 6 0.02 0.00 0.10 -0.05 0.00 0.04 0.03 0.03 -0.13 8 6 -0.05 -0.03 -0.21 0.04 -0.18 0.03 0.13 -0.01 0.10 9 1 0.06 0.01 0.32 -0.19 0.01 0.16 -0.06 0.02 -0.29 10 1 -0.07 -0.05 -0.25 -0.02 -0.32 0.13 0.11 -0.06 0.13 11 1 -0.10 -0.04 -0.45 0.19 -0.19 -0.09 0.23 -0.01 0.27 12 6 0.02 0.00 0.10 -0.05 0.00 0.04 -0.03 -0.03 0.13 13 6 -0.05 -0.03 -0.21 0.04 -0.18 0.03 -0.13 0.01 -0.10 14 1 0.06 0.01 0.32 -0.19 0.01 0.16 0.06 -0.02 0.29 15 1 -0.07 -0.05 -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 -- 220.5053 348.8775 394.8023 Red. masses -- 1.7675 2.4934 1.9833 Frc consts -- 0.0506 0.1788 0.1821 IR Inten -- 0.1580 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.13 0.07 -0.09 0.00 -0.06 0.04 0.08 2 6 0.02 0.05 0.13 -0.07 0.09 0.00 0.06 -0.04 -0.08 3 1 0.03 0.04 0.20 0.06 -0.08 0.16 -0.23 0.06 0.23 4 1 0.10 -0.04 0.13 0.11 -0.22 -0.02 -0.09 -0.17 0.01 5 1 0.03 0.04 0.20 -0.06 0.08 -0.16 0.23 -0.06 -0.23 6 1 0.10 -0.04 0.13 -0.11 0.22 0.02 0.09 0.17 -0.01 7 6 -0.04 0.01 -0.10 0.17 -0.01 0.04 -0.02 0.15 0.01 8 6 0.01 -0.05 -0.03 0.16 0.00 -0.02 0.08 -0.05 -0.03 9 1 -0.17 0.00 -0.41 0.30 0.00 0.29 -0.12 0.14 -0.10 10 1 -0.08 -0.12 -0.26 0.21 0.01 0.18 -0.08 -0.30 -0.12 11 1 0.17 -0.04 0.27 0.11 -0.01 -0.28 0.38 -0.06 0.01 12 6 -0.04 0.01 -0.10 -0.17 0.01 -0.04 0.02 -0.15 -0.01 13 6 0.01 -0.05 -0.03 -0.16 0.00 0.02 -0.08 0.05 0.03 14 1 -0.17 0.00 -0.41 -0.30 0.00 -0.29 0.12 -0.14 0.10 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 -- 462.3238 625.8563 669.5178 Red. masses -- 1.9623 1.5561 1.4830 Frc consts -- 0.2471 0.3591 0.3917 IR Inten -- 2.9006 0.0000 19.9797 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 6 0.10 0.06 -0.01 -0.03 -0.01 -0.04 0.03 0.03 0.05 3 1 0.30 0.04 -0.19 0.11 0.00 -0.11 0.06 0.03 0.20 4 1 0.06 0.28 0.03 -0.09 0.19 0.05 0.18 -0.13 0.05 5 1 0.30 0.04 -0.19 -0.11 0.00 0.11 0.06 0.03 0.20 6 1 0.06 0.28 0.03 0.09 -0.19 -0.05 0.18 -0.13 0.05 7 6 0.00 -0.13 0.00 0.08 -0.03 0.11 -0.04 -0.02 -0.12 8 6 -0.10 0.03 0.02 0.03 0.01 -0.03 -0.01 -0.01 0.02 9 1 -0.04 -0.13 -0.09 0.03 -0.05 -0.23 0.01 0.00 0.21 10 1 0.00 0.26 -0.11 -0.05 0.05 -0.49 0.13 0.05 0.47 11 1 -0.33 0.04 0.18 0.06 0.03 0.31 -0.14 -0.02 -0.28 12 6 0.00 -0.13 0.00 -0.08 0.03 -0.11 -0.04 -0.02 -0.12 13 6 -0.10 0.03 0.02 -0.03 -0.01 0.03 -0.01 -0.01 0.02 14 1 -0.04 -0.13 -0.09 -0.03 0.05 0.23 0.01 0.00 0.21 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 -- 788.1979 938.3620 938.5733 Red. masses -- 1.2180 2.0394 1.3491 Frc consts -- 0.4458 1.0580 0.7002 IR Inten -- 4.0594 9.4330 0.0013 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 6 0.04 0.05 -0.06 0.13 -0.06 -0.04 0.01 -0.03 -0.02 3 1 0.05 0.05 0.45 0.18 -0.07 -0.04 -0.05 0.03 0.04 4 1 -0.16 -0.40 -0.24 0.16 -0.08 -0.04 -0.02 -0.01 0.01 5 1 0.05 0.05 0.45 0.17 -0.07 -0.04 0.05 -0.03 -0.04 6 1 -0.16 -0.40 -0.24 0.16 -0.08 -0.04 0.02 0.01 -0.01 7 6 0.01 -0.01 0.04 -0.06 0.06 0.04 0.02 -0.01 0.02 8 6 -0.02 -0.01 0.00 -0.11 0.03 -0.02 -0.01 -0.02 -0.11 9 1 -0.09 -0.01 0.00 0.04 0.07 -0.02 -0.06 -0.01 0.00 10 1 0.00 0.06 -0.10 -0.26 -0.34 0.28 0.21 0.12 0.45 11 1 -0.10 -0.01 0.05 0.32 0.02 0.13 0.01 0.01 0.46 12 6 0.01 -0.01 0.04 -0.06 0.06 0.04 -0.02 0.01 -0.02 13 6 -0.02 -0.01 0.00 -0.11 0.03 -0.02 0.01 0.02 0.11 14 1 -0.09 -0.01 0.00 0.04 0.07 -0.02 0.06 0.01 0.00 15 1 0.00 0.06 -0.10 -0.26 -0.34 0.28 -0.21 -0.12 -0.45 16 1 -0.10 -0.01 0.05 0.32 0.02 0.13 -0.01 -0.01 -0.46 13 14 15 A A A Frequencies -- 940.0670 941.8332 1002.5197 Red. masses -- 1.4054 1.4223 1.8490 Frc consts -- 0.7317 0.7434 1.0949 IR Inten -- 64.2516 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.01 0.00 0.10 0.04 0.15 0.02 -0.08 2 6 0.04 -0.02 -0.01 0.00 -0.10 -0.04 -0.15 -0.02 0.08 3 1 0.05 -0.02 -0.02 -0.19 0.12 0.18 0.03 0.04 0.22 4 1 0.06 -0.02 0.00 0.03 -0.11 0.00 0.38 -0.30 -0.09 5 1 0.05 -0.02 -0.02 0.19 -0.12 -0.18 -0.03 -0.04 -0.22 6 1 0.06 -0.02 0.00 -0.03 0.11 0.00 -0.38 0.30 0.09 7 6 -0.03 0.02 -0.03 0.02 -0.02 -0.03 -0.02 0.05 0.05 8 6 0.00 0.02 0.12 0.06 -0.05 0.03 -0.06 -0.01 0.00 9 1 0.02 0.02 0.01 -0.23 -0.02 0.07 -0.14 0.06 0.21 10 1 -0.21 -0.13 -0.44 0.21 0.31 -0.19 -0.14 -0.08 -0.15 11 1 -0.04 -0.02 -0.47 -0.38 -0.03 -0.07 0.02 0.00 0.24 12 6 -0.03 0.02 -0.03 -0.02 0.02 0.03 0.02 -0.05 -0.05 13 6 0.00 0.02 0.12 -0.06 0.05 -0.03 0.06 0.01 0.00 14 1 0.02 0.02 0.01 0.23 0.02 -0.07 0.14 -0.06 -0.21 15 1 -0.21 -0.12 -0.43 -0.21 -0.31 0.19 0.14 0.08 0.15 16 1 -0.04 -0.02 -0.47 0.38 0.03 0.07 -0.02 0.00 -0.24 16 17 18 A A A Frequencies -- 1033.4665 1035.8724 1042.7135 Red. masses -- 2.5038 1.0883 1.3181 Frc consts -- 1.5756 0.6881 0.8444 IR Inten -- 0.0000 19.6526 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 6 -0.15 -0.07 -0.20 -0.01 0.00 0.01 0.00 -0.01 -0.07 3 1 0.35 0.04 0.11 0.08 -0.01 0.03 0.05 0.00 -0.06 4 1 0.15 0.17 0.23 -0.11 0.05 -0.01 -0.03 0.09 0.08 5 1 -0.35 -0.04 -0.11 0.08 -0.01 0.03 -0.05 0.00 0.06 6 1 -0.15 -0.17 -0.23 -0.11 0.05 -0.01 0.03 -0.09 -0.08 7 6 -0.02 0.01 -0.02 0.02 -0.01 0.05 -0.02 -0.01 -0.09 8 6 -0.03 0.02 0.01 0.00 0.01 -0.01 0.01 0.01 0.01 9 1 -0.03 0.00 -0.22 -0.05 -0.04 -0.54 0.20 0.02 0.55 10 1 -0.03 -0.09 0.26 0.03 -0.03 0.24 -0.05 -0.02 -0.18 11 1 0.02 0.00 -0.27 -0.02 -0.01 -0.34 0.10 0.02 0.27 12 6 0.02 -0.01 0.02 0.02 -0.01 0.05 0.02 0.01 0.09 13 6 0.03 -0.02 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 14 1 0.03 0.00 0.22 -0.05 -0.04 -0.54 -0.20 -0.02 -0.55 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 -0.01 -0.01 -0.34 -0.10 -0.02 -0.27 19 20 21 A A A Frequencies -- 1068.0637 1203.3523 1251.1776 Red. masses -- 1.3457 2.0959 1.4141 Frc consts -- 0.9045 1.7882 1.3043 IR Inten -- 9.5935 0.0000 0.6621 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 6 -0.06 0.04 0.02 0.02 -0.15 0.02 0.03 -0.07 0.03 3 1 0.27 0.00 0.12 -0.24 0.17 0.25 0.43 -0.11 -0.03 4 1 -0.30 0.06 -0.05 -0.07 -0.15 -0.11 -0.44 0.11 -0.07 5 1 0.27 0.00 0.12 0.24 -0.17 -0.25 0.43 -0.11 -0.03 6 1 -0.30 0.06 -0.05 0.07 0.15 0.11 -0.44 0.11 -0.07 7 6 0.02 -0.07 -0.04 0.06 -0.13 -0.01 -0.06 0.08 -0.02 8 6 -0.01 0.05 0.00 -0.05 0.06 0.01 0.04 -0.03 -0.01 9 1 0.40 -0.07 0.09 0.29 -0.13 -0.06 -0.07 0.08 0.06 10 1 -0.13 -0.17 0.00 -0.18 -0.21 0.06 0.13 0.14 -0.01 11 1 0.29 0.04 0.01 0.26 0.03 -0.07 -0.14 -0.02 0.02 12 6 0.02 -0.07 -0.04 -0.06 0.13 0.01 -0.06 0.08 -0.02 13 6 -0.01 0.05 0.00 0.05 -0.06 -0.01 0.04 -0.03 -0.01 14 1 0.40 -0.07 0.09 -0.29 0.13 0.06 -0.07 0.08 0.06 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 0.02 22 23 24 A A A Frequencies -- 1289.0352 1323.7307 1338.9936 Red. masses -- 1.2799 1.1071 1.2596 Frc consts -- 1.2530 1.1429 1.3306 IR Inten -- 6.4038 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.04 0.03 0.02 -0.03 -0.01 -0.04 0.02 2 6 -0.08 0.00 -0.04 -0.03 -0.02 0.03 0.01 0.04 -0.02 3 1 0.44 -0.05 0.14 0.36 -0.01 0.16 -0.23 -0.02 -0.14 4 1 0.45 -0.03 0.12 -0.45 -0.03 -0.19 0.17 0.03 0.10 5 1 0.44 -0.05 0.14 -0.36 0.01 -0.16 0.23 0.02 0.14 6 1 0.45 -0.03 0.12 0.45 0.03 0.19 -0.17 -0.03 -0.10 7 6 -0.01 0.03 0.03 -0.02 -0.01 -0.01 0.02 -0.06 0.00 8 6 0.01 -0.03 0.00 0.02 0.03 -0.01 0.01 0.07 -0.01 9 1 0.18 0.03 -0.07 -0.26 -0.01 0.10 -0.53 -0.07 0.13 10 1 0.05 0.07 -0.07 0.04 0.06 -0.01 -0.03 -0.02 0.01 11 1 -0.06 -0.02 0.04 0.14 0.03 -0.04 0.25 0.06 -0.07 12 6 -0.01 0.03 0.03 0.02 0.01 0.01 -0.02 0.06 0.00 13 6 0.01 -0.03 0.00 -0.02 -0.03 0.01 -0.01 -0.07 0.01 14 1 0.18 0.03 -0.07 0.26 0.01 -0.10 0.53 0.07 -0.13 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 -- 1342.9801 1383.6367 1473.8862 Red. masses -- 1.2418 1.4071 1.1804 Frc consts -- 1.3196 1.5871 1.5108 IR Inten -- 1.4012 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 6 0.03 0.02 0.01 -0.12 0.03 -0.02 -0.03 -0.01 -0.01 3 1 -0.20 0.04 -0.03 -0.44 0.02 -0.21 -0.09 0.01 -0.19 4 1 -0.07 0.00 -0.03 -0.42 -0.01 -0.14 0.01 -0.17 -0.05 5 1 -0.20 0.04 -0.03 0.44 -0.02 0.21 0.09 -0.01 0.19 6 1 -0.07 0.00 -0.03 0.42 0.01 0.14 -0.01 0.17 0.05 7 6 0.01 0.06 -0.01 0.01 0.02 -0.02 -0.07 -0.01 0.02 8 6 -0.03 -0.07 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.01 9 1 0.55 0.06 -0.15 0.00 0.02 -0.01 0.17 -0.01 -0.06 10 1 -0.03 -0.06 0.02 -0.06 -0.11 0.05 0.22 0.40 -0.08 11 1 -0.30 -0.06 0.08 -0.14 -0.01 0.01 0.39 -0.03 -0.11 12 6 0.01 0.06 -0.01 -0.01 -0.02 0.02 0.07 0.01 -0.02 13 6 -0.03 -0.07 0.01 0.01 0.01 -0.01 0.01 0.02 -0.01 14 1 0.55 0.06 -0.15 0.00 -0.02 0.01 -0.17 0.01 0.06 15 1 -0.03 -0.06 0.02 0.06 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 -- 1476.4541 1508.9057 1523.4739 Red. masses -- 1.1822 1.1109 1.1070 Frc consts -- 1.5184 1.4902 1.5138 IR Inten -- 1.4923 0.0000 5.6319 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 6 -0.03 -0.01 -0.01 -0.03 0.04 0.04 0.02 -0.04 -0.05 3 1 0.08 -0.02 0.11 -0.20 0.01 0.44 -0.16 0.00 0.46 4 1 -0.01 0.12 0.04 -0.02 0.47 0.09 0.00 0.48 0.10 5 1 0.08 -0.02 0.11 0.20 -0.01 -0.44 -0.16 0.00 0.46 6 1 -0.01 0.12 0.04 0.02 -0.47 -0.09 0.00 0.48 0.10 7 6 0.07 0.01 -0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 8 6 0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 9 1 -0.20 0.01 0.06 0.05 0.00 0.00 0.02 0.00 0.02 10 1 -0.23 -0.42 0.08 0.07 0.13 -0.03 0.04 0.08 -0.02 11 1 -0.41 0.03 0.11 0.12 -0.01 -0.02 0.08 -0.01 -0.01 12 6 0.07 0.01 -0.02 0.02 0.00 0.00 -0.01 0.00 0.00 13 6 0.02 0.02 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 14 1 -0.20 0.01 0.06 -0.05 0.00 0.00 0.02 0.00 0.02 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 -- 1731.1877 1734.4219 3021.6967 Red. masses -- 4.4481 4.4985 1.0617 Frc consts -- 7.8544 7.9731 5.7116 IR Inten -- 0.0003 18.1465 0.0011 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 6 -0.04 -0.01 0.01 -0.05 0.00 0.01 -0.01 0.01 0.05 3 1 -0.11 0.02 0.02 0.13 -0.02 -0.01 0.04 0.32 -0.02 4 1 0.10 -0.03 0.01 -0.07 0.03 0.01 -0.18 -0.16 0.57 5 1 0.11 -0.02 -0.02 0.13 -0.02 -0.01 -0.04 -0.32 0.02 6 1 -0.10 0.03 -0.01 -0.07 0.03 0.01 0.18 0.16 -0.58 7 6 -0.26 -0.10 0.08 0.27 0.10 -0.08 0.00 0.00 0.00 8 6 0.22 0.12 -0.07 -0.23 -0.12 0.07 0.00 0.00 0.00 9 1 0.25 -0.13 -0.06 -0.26 0.13 0.06 0.00 0.02 0.00 10 1 0.02 -0.32 0.00 -0.03 0.32 0.00 0.00 0.00 0.00 11 1 -0.31 0.17 0.07 0.31 -0.17 -0.07 0.00 -0.01 0.00 12 6 0.27 0.10 -0.08 0.27 0.10 -0.08 0.00 0.00 0.00 13 6 -0.23 -0.12 0.07 -0.22 -0.12 0.06 0.00 0.00 0.00 14 1 -0.25 0.13 0.06 -0.26 0.13 0.06 0.00 -0.02 0.00 15 1 -0.02 0.33 0.00 -0.02 0.32 -0.01 0.00 0.00 0.00 16 1 0.31 -0.18 -0.07 0.30 -0.17 -0.07 0.00 0.01 0.00 34 35 36 A A A Frequencies -- 3031.2361 3060.1826 3080.2065 Red. masses -- 1.0612 1.0985 1.1027 Frc consts -- 5.7448 6.0608 6.1638 IR Inten -- 53.4735 0.0002 35.6314 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 6 0.01 -0.02 -0.04 0.01 0.06 -0.02 -0.01 -0.06 0.03 3 1 0.04 0.38 -0.02 0.06 0.62 -0.01 0.06 0.58 -0.01 4 1 -0.17 -0.16 0.55 0.09 0.07 -0.29 0.11 0.09 -0.35 5 1 0.04 0.38 -0.02 -0.06 -0.63 0.01 0.06 0.58 -0.01 6 1 -0.17 -0.15 0.54 -0.09 -0.07 0.29 0.11 0.09 -0.35 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.12 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 11 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.12 0.01 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 -- 3135.0528 3136.1525 3154.8895 Red. masses -- 1.0835 1.0835 1.0662 Frc consts -- 6.2744 6.2787 6.2523 IR Inten -- 0.0221 56.2239 14.7518 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 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 0.00 0.04 0.00 0.01 0.10 0.00 0.00 -0.01 0.00 4 1 0.01 0.01 -0.03 0.02 0.01 -0.05 -0.01 0.00 0.01 5 1 0.00 -0.04 0.00 0.01 0.10 0.00 0.00 -0.01 0.00 6 1 -0.01 -0.01 0.03 0.02 0.01 -0.05 -0.01 0.00 0.01 7 6 0.00 -0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 8 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 0.01 9 1 -0.01 0.66 -0.03 -0.01 0.68 -0.03 0.00 -0.16 0.01 10 1 0.14 -0.08 -0.03 0.14 -0.09 -0.03 0.34 -0.21 -0.08 11 1 0.00 0.09 0.00 0.00 0.09 0.00 0.01 0.55 -0.03 12 6 0.00 0.06 0.00 0.00 -0.06 0.00 0.01 0.02 0.00 13 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.03 0.01 14 1 0.01 -0.69 0.03 -0.01 0.66 -0.03 0.00 -0.16 0.01 15 1 -0.14 0.09 0.03 0.14 -0.08 -0.03 0.34 -0.21 -0.08 16 1 0.00 -0.10 0.00 0.00 0.09 0.00 0.01 0.55 -0.03 40 41 42 A A A Frequencies -- 3155.1458 3233.2268 3233.2550 Red. masses -- 1.0664 1.1155 1.1155 Frc consts -- 6.2549 6.8706 6.8708 IR Inten -- 0.0000 0.7667 44.6631 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 4 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 8 6 0.04 0.03 -0.01 -0.04 0.06 0.01 -0.03 0.05 0.01 9 1 0.00 0.17 -0.01 0.00 -0.09 0.00 0.00 -0.07 0.00 10 1 -0.34 0.21 0.08 0.53 -0.30 -0.13 0.41 -0.23 -0.10 11 1 -0.01 -0.55 0.03 -0.02 -0.48 0.03 -0.02 -0.37 0.02 12 6 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 13 6 -0.04 -0.03 0.01 0.03 -0.05 -0.01 -0.04 0.06 0.01 14 1 0.00 -0.17 0.01 0.00 0.07 0.00 0.00 -0.09 0.00 15 1 0.34 -0.21 -0.08 -0.41 0.23 0.10 0.53 -0.30 -0.13 16 1 0.01 0.55 -0.03 0.02 0.37 -0.02 -0.02 -0.48 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 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 110.889451352.111291373.08577 X 0.99998 0.00351 -0.00545 Y -0.00345 0.99993 0.01134 Z 0.00549 -0.01133 0.99992 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78108 0.06406 0.06308 Rotational constants (GHZ): 16.27514 1.33476 1.31437 Zero-point vibrational energy 374127.5 (Joules/Mol) 89.41863 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 106.18 116.05 174.03 317.26 501.96 (Kelvin) 568.03 665.18 900.47 963.29 1134.04 1350.09 1350.40 1352.54 1355.09 1442.40 1486.93 1490.39 1500.23 1536.70 1731.35 1800.16 1854.63 1904.55 1926.51 1932.25 1990.74 2120.59 2124.29 2170.98 2191.94 2490.79 2495.44 4347.54 4361.27 4402.91 4431.72 4510.64 4512.22 4539.18 4539.55 4651.89 4651.93 Zero-point correction= 0.142498 (Hartree/Particle) Thermal correction to Energy= 0.149846 Thermal correction to Enthalpy= 0.150790 Thermal correction to Gibbs Free Energy= 0.110913 Sum of electronic and zero-point Energies= -234.469214 Sum of electronic and thermal Energies= -234.461865 Sum of electronic and thermal Enthalpies= -234.460921 Sum of electronic and thermal Free Energies= -234.500799 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.030 25.458 83.930 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.252 19.497 17.977 Vibration 1 0.599 1.966 4.049 Vibration 2 0.600 1.962 3.875 Vibration 3 0.609 1.932 3.085 Vibration 4 0.647 1.810 1.955 Vibration 5 0.726 1.578 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 0.963376D-51 -51.016204 -117.469151 Total V=0 0.337309D+15 14.528028 33.452020 Vib (Bot) 0.202933D-63 -63.692648 -146.657742 Vib (Bot) 1 0.279327D+01 0.446114 1.027215 Vib (Bot) 2 0.255309D+01 0.407066 0.937303 Vib (Bot) 3 0.168914D+01 0.227667 0.524222 Vib (Bot) 4 0.896857D+00 -0.047277 -0.108858 Vib (Bot) 5 0.529223D+00 -0.276362 -0.636346 Vib (Bot) 6 0.453168D+00 -0.343741 -0.791492 Vib (Bot) 7 0.367190D+00 -0.435109 -1.001875 Vib (V=0) 0.710532D+02 1.851584 4.263429 Vib (V=0) 1 0.333767D+01 0.523444 1.205274 Vib (V=0) 2 0.310159D+01 0.491584 1.131914 Vib (V=0) 3 0.226159D+01 0.354414 0.816069 Vib (V=0) 4 0.152682D+01 0.183787 0.423185 Vib (V=0) 5 0.122806D+01 0.089221 0.205439 Vib (V=0) 6 0.117480D+01 0.069966 0.161102 Vib (V=0) 7 0.112035D+01 0.049352 0.113637 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162423D+06 5.210647 11.997957 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022078 0.000055453 -0.000053373 2 6 0.000032034 -0.000043594 0.000057418 3 1 -0.000002378 -0.000021205 0.000001928 4 1 -0.000010041 -0.000003106 0.000028387 5 1 -0.000002963 0.000015629 -0.000010183 6 1 0.000004419 0.000005226 -0.000022273 7 6 0.000008173 -0.000031603 -0.000001194 8 6 -0.000001028 0.000012535 0.000015200 9 1 -0.000003474 0.000010128 -0.000006906 10 1 0.000007005 0.000001704 0.000001287 11 1 -0.000004153 -0.000004261 -0.000012810 12 6 -0.000023699 0.000020976 0.000002280 13 6 0.000019261 -0.000017317 0.000000354 14 1 0.000006576 -0.000007957 0.000002533 15 1 -0.000008514 0.000001711 -0.000004773 16 1 0.000000859 0.000005681 0.000002125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057418 RMS 0.000019742 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 0.00134 0.00354 0.01124 Eigenvalues --- 0.01253 0.01453 0.02848 0.02994 0.03448 Eigenvalues --- 0.04588 0.04841 0.06022 0.06192 0.06664 Eigenvalues --- 0.07626 0.08233 0.08785 0.08863 0.11713 Eigenvalues --- 0.13027 0.14216 0.15232 0.17124 0.17254 Eigenvalues --- 0.20254 0.21391 0.24099 0.30962 0.43225 Eigenvalues --- 0.50999 0.58311 0.58564 0.69733 0.74492 Eigenvalues --- 0.81599 0.82337 0.84115 0.95159 0.96741 Eigenvalues --- 1.48129 1.48150 Angle between quadratic step and forces= 78.36 degrees. Linear search not attempted -- first point. TrRot= 0.000007 -0.000001 0.000021 0.000000 0.000002 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.05872 -0.00002 0.00000 0.00000 0.00001 1.05873 Y1 -0.40081 0.00006 0.00000 0.00011 0.00011 -0.40070 Z1 0.92653 -0.00005 0.00000 -0.00003 -0.00001 0.92653 X2 -1.05874 0.00003 0.00000 0.00002 0.00003 -1.05871 Y2 0.40072 -0.00004 0.00000 -0.00002 -0.00002 0.40070 Z2 -0.92672 0.00006 0.00000 0.00025 0.00027 -0.92645 X3 1.27227 0.00000 0.00000 -0.00008 -0.00007 1.27220 Y3 -2.46423 -0.00002 0.00000 0.00002 0.00002 -2.46421 Z3 0.88963 0.00000 0.00000 -0.00005 -0.00003 0.88960 X4 0.46030 -0.00001 0.00000 0.00010 0.00011 0.46041 Y4 0.10199 0.00000 0.00000 -0.00012 -0.00012 0.10187 Z4 2.85199 0.00003 0.00000 0.00017 0.00019 2.85217 X5 -1.27208 0.00000 0.00000 -0.00010 -0.00010 -1.27218 Y5 2.46417 0.00002 0.00000 0.00003 0.00003 2.46420 Z5 -0.88957 -0.00001 0.00000 0.00002 0.00004 -0.88952 X6 -0.46026 0.00000 0.00000 -0.00013 -0.00012 -0.46039 Y6 -0.10197 0.00001 0.00000 0.00010 0.00010 -0.10187 Z6 -2.85221 -0.00002 0.00000 0.00009 0.00011 -2.85209 X7 3.55154 0.00001 0.00000 0.00009 0.00010 3.55163 Y7 0.83337 -0.00003 0.00000 -0.00005 -0.00005 0.83332 Z7 0.34093 0.00000 0.00000 0.00004 0.00006 0.34099 X8 5.66764 0.00000 0.00000 0.00006 0.00007 5.66771 Y8 -0.38390 0.00001 0.00000 0.00000 0.00000 -0.38389 Z8 -0.28400 0.00002 0.00000 -0.00009 -0.00008 -0.28408 X9 3.57193 0.00000 0.00000 0.00016 0.00016 3.57209 Y9 2.89481 0.00001 0.00000 -0.00002 -0.00002 2.89479 Z9 0.42621 -0.00001 0.00000 0.00022 0.00024 0.42645 X10 7.41226 0.00001 0.00000 0.00014 0.00015 7.41241 Y10 0.61717 0.00000 0.00000 -0.00001 0.00000 0.61717 Z10 -0.69918 0.00000 0.00000 0.00015 0.00016 -0.69901 X11 5.73944 0.00000 0.00000 -0.00013 -0.00013 5.73932 Y11 -2.43658 0.00000 0.00000 0.00002 0.00002 -2.43656 Z11 -0.39582 -0.00001 0.00000 -0.00084 -0.00083 -0.39665 X12 -3.55162 -0.00002 0.00000 0.00000 0.00001 -3.55161 Y12 -0.83329 0.00002 0.00000 -0.00003 -0.00003 -0.83332 Z12 -0.34121 0.00000 0.00000 0.00027 0.00030 -0.34091 X13 -5.66759 0.00002 0.00000 -0.00010 -0.00010 -5.66769 Y13 0.38393 -0.00002 0.00000 -0.00003 -0.00004 0.38389 Z13 0.28434 0.00000 0.00000 -0.00021 -0.00018 0.28415 X14 -3.57231 0.00001 0.00000 0.00023 0.00024 -3.57207 Y14 -2.89472 -0.00001 0.00000 -0.00007 -0.00007 -2.89479 Z14 -0.42708 0.00000 0.00000 0.00068 0.00071 -0.42637 X15 -7.41214 -0.00001 0.00000 -0.00024 -0.00024 -7.41238 Y15 -0.61724 0.00000 0.00000 0.00007 0.00007 -0.61717 Z15 0.69954 0.00000 0.00000 -0.00049 -0.00045 0.69909 X16 -5.73916 0.00000 0.00000 -0.00013 -0.00013 -5.73929 Y16 2.43656 0.00001 0.00000 0.00001 0.00000 2.43656 Z16 0.39723 0.00000 0.00000 -0.00053 -0.00050 0.39673 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000829 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-2.092645D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RB3LYP|6-31G(d)|C6H10|JL8913|09-Ma r-2016|0||# freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultraf ine||Frequency of 1,5-hexadiene anti 2 Ci con B3LYP/6-31G||0,1|C,0.560 25311,-0.21210082,0.49030028|C,-0.56025913,0.21205064,-0.49039874|H,0. 67325691,-1.30401541,0.47077274|H,0.24358013,0.05397138,1.50920584|H,- 0.67315506,1.30398394,-0.47073799|H,-0.24356084,-0.0539609,-1.50932274 |C,1.87939293,0.44099794,0.18041233|C,2.99918756,-0.2031489,-0.1502845 4|H,1.89018413,1.53186616,0.22554238|H,3.92239834,0.3265943,-0.3699874 9|H,3.03718166,-1.28938196,-0.20945801|C,-1.87943673,-0.44096024,-0.18 055972|C,-2.99915938,0.20316488,0.15046385|H,-1.89038425,-1.53181846,- 0.22600056|H,-3.92233785,-0.32662966,0.37018231|H,-3.03703335,1.289369 6,0.21020277||Version=EM64W-G09RevD.01|State=1-A|HF=-234.6117117|RMSD= 5.628e-009|RMSF=1.974e-005|ZeroPoint=0.1424977|Thermal=0.1498462|Dipol e=0.0000269,-0.0000081,0.0000773|DipoleDeriv=0.0180022,-0.0090779,0.01 44385,-0.0713783,0.1188978,0.0144869,0.0691016,0.0204019,0.174161,0.01 79657,-0.0090563,0.0144199,-0.0713466,0.1188923,0.0144471,0.0689978,0. 0203961,0.1742015,-0.0009336,0.0212254,-0.0137836,-0.0025285,-0.155226 1,0.0242567,-0.0121786,-0.0123543,0.032685,-0.0419286,0.0136711,0.0659 232,-0.0238131,0.0425672,-0.0421764,0.0420567,-0.0267405,-0.131843,-0. 0009235,0.0211895,-0.0137665,-0.002562,-0.1552372,0.024244,-0.0121562, -0.0123942,0.0326783,-0.0419066,0.013661,0.0659273,-0.0238197,0.042578 9,-0.0421609,0.0420658,-0.026737,-0.1318449,0.2081584,-0.0134174,-0.09 91534,0.161483,0.1393541,0.0173333,-0.1889214,0.0150987,-0.1378604,-0. 143026,0.0605245,-0.0644829,0.0215008,0.1052125,-0.0061089,-0.0451917, 0.0048484,-0.2827715,0.0041626,0.0111803,0.0246795,-0.0262025,-0.14161 14,-0.0094698,0.0423308,-0.0044081,0.0966012,-0.0921749,-0.0503085,0.0 511605,-0.072968,0.0050469,0.0143734,0.0738981,0.0058343,0.1286472,0.0 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THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 3 minutes 7.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 09 20:08:38 2016.