Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1488. 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 10-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\ml4111\Desktop\phycomp\hexadiene_anti2_freq_631g.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; ------------------------- hexadiene_anti2_freq_631g ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.87542 0.30679 0.38424 C -3.0015 -0.20075 -0.11829 C -0.56353 0.40284 -0.3454 C 0.56353 -0.40284 0.3454 C 1.87542 -0.30679 -0.38424 C 3.0015 0.20075 0.11829 H -1.8748 0.67929 1.41061 H -3.05097 -0.5851 -1.1355 H -3.91882 -0.24823 0.46268 H -0.68701 0.05237 -1.37856 H -0.2471 1.45438 -0.40487 H 0.2471 -1.45438 0.40487 H 0.68701 -0.05237 1.37856 H 1.8748 -0.67929 -1.41061 H 3.91882 0.24823 -0.46268 H 3.05097 0.5851 1.1355 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 -1.875422 0.306792 0.384240 2 6 0 -3.001501 -0.200746 -0.118285 3 6 0 -0.563527 0.402842 -0.345399 4 6 0 0.563527 -0.402842 0.345399 5 6 0 1.875422 -0.306792 -0.384240 6 6 0 3.001501 0.200746 0.118285 7 1 0 -1.874801 0.679291 1.410605 8 1 0 -3.050971 -0.585095 -1.135497 9 1 0 -3.918817 -0.248225 0.462684 10 1 0 -0.687013 0.052367 -1.378559 11 1 0 -0.247099 1.454382 -0.404873 12 1 0 0.247099 -1.454382 0.404873 13 1 0 0.687013 -0.052367 1.378559 14 1 0 1.874801 -0.679291 -1.410605 15 1 0 3.918817 0.248225 -0.462684 16 1 0 3.050971 0.585095 1.135497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333484 0.000000 3 C 1.504216 2.521828 0.000000 4 C 2.540386 3.600732 1.548089 0.000000 5 C 3.877612 4.885320 2.540386 1.504216 0.000000 6 C 4.885320 6.021063 3.600732 2.521828 1.333484 7 H 1.091870 2.093185 2.208939 2.872476 4.272938 8 H 2.118249 1.088527 2.790636 3.910354 4.991111 9 H 2.118882 1.086852 3.512102 4.486543 5.856101 10 H 2.141147 2.647492 1.097953 2.177865 2.771956 11 H 2.142685 3.226192 1.099727 2.160857 2.758125 12 H 2.758125 3.521179 2.160857 1.099727 2.142685 13 H 2.771956 3.983427 2.177865 1.097953 2.141147 14 H 4.272938 5.067289 2.872476 2.208939 1.091870 15 H 5.856101 6.943413 4.486543 3.512102 2.118882 16 H 4.991111 6.230725 3.910354 2.790636 2.118249 6 7 8 9 10 6 C 0.000000 7 H 5.067289 0.000000 8 H 6.230725 3.076473 0.000000 9 H 6.943413 2.436563 1.849546 0.000000 10 H 3.983427 3.095692 2.460434 3.731633 0.000000 11 H 3.521179 2.558543 3.543300 4.139208 1.762735 12 H 3.226192 3.172777 3.742414 4.337397 2.514655 13 H 2.647492 2.664440 4.536166 4.700091 3.082307 14 H 2.093185 4.885129 4.934348 6.104182 2.664440 15 H 1.086852 6.104182 7.051599 7.907672 4.700091 16 H 1.088527 4.934348 6.615169 7.051599 4.536166 11 12 13 14 15 11 H 0.000000 12 H 3.059547 0.000000 13 H 2.514655 1.762735 0.000000 14 H 3.172777 2.558543 3.095692 0.000000 15 H 4.337397 4.139208 3.731633 2.436563 0.000000 16 H 3.742414 3.543300 2.460434 3.076473 1.849546 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 -1.875422 0.306792 0.384240 2 6 0 -3.001501 -0.200746 -0.118285 3 6 0 -0.563527 0.402842 -0.345399 4 6 0 0.563527 -0.402842 0.345399 5 6 0 1.875422 -0.306792 -0.384240 6 6 0 3.001501 0.200746 0.118285 7 1 0 -1.874801 0.679291 1.410605 8 1 0 -3.050971 -0.585095 -1.135497 9 1 0 -3.918817 -0.248225 0.462684 10 1 0 -0.687013 0.052367 -1.378559 11 1 0 -0.247099 1.454382 -0.404873 12 1 0 0.247099 -1.454382 0.404873 13 1 0 0.687013 -0.052367 1.378559 14 1 0 1.874801 -0.679291 -1.410605 15 1 0 3.918817 0.248225 -0.462684 16 1 0 3.050971 0.585095 1.135497 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2954562 1.3343576 1.3138510 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 211.4784794850 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) = -234.611721643 A.U. after 13 cycles NFock= 13 Conv=0.28D-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= 7.68D+01 5.73D+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= 1.24D+01 8.88D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 8.13D-01 1.68D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.67D-03 1.15D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.23D-05 7.84D-04. 19 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.52D-08 2.91D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 7.06D-11 1.03D-06. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.05D-13 5.92D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 159 with 27 vectors. Isotropic polarizability for W= 0.000000 63.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18736 -10.18722 -10.18699 -10.18694 -10.17617 Alpha occ. eigenvalues -- -10.17617 -0.80864 -0.76793 -0.70915 -0.63051 Alpha occ. eigenvalues -- -0.55585 -0.54726 -0.47481 -0.45812 -0.43917 Alpha occ. eigenvalues -- -0.40109 -0.39953 -0.38018 -0.35057 -0.33832 Alpha occ. eigenvalues -- -0.32899 -0.25908 -0.24666 Alpha virt. eigenvalues -- 0.02001 0.02736 0.10999 0.11366 0.12807 Alpha virt. eigenvalues -- 0.14706 0.15079 0.15791 0.18785 0.18827 Alpha virt. eigenvalues -- 0.19137 0.20596 0.24365 0.29684 0.31246 Alpha virt. eigenvalues -- 0.37526 0.37739 0.48793 0.51651 0.53037 Alpha virt. eigenvalues -- 0.53186 0.54837 0.58054 0.60552 0.60769 Alpha virt. eigenvalues -- 0.65089 0.66980 0.67847 0.68783 0.70381 Alpha virt. eigenvalues -- 0.74659 0.76277 0.79381 0.83501 0.84894 Alpha virt. eigenvalues -- 0.86697 0.87546 0.90050 0.90135 0.93155 Alpha virt. eigenvalues -- 0.93338 0.95932 0.96572 0.99390 1.10447 Alpha virt. eigenvalues -- 1.17493 1.18888 1.30450 1.30919 1.33657 Alpha virt. eigenvalues -- 1.37831 1.47350 1.48777 1.60960 1.62202 Alpha virt. eigenvalues -- 1.67706 1.71134 1.75451 1.85537 1.90215 Alpha virt. eigenvalues -- 1.91171 1.94121 1.98914 1.99915 2.01714 Alpha virt. eigenvalues -- 2.08914 2.13617 2.20157 2.23340 2.25388 Alpha virt. eigenvalues -- 2.34878 2.35737 2.41847 2.46341 2.51968 Alpha virt. eigenvalues -- 2.59860 2.61682 2.78496 2.78801 2.85134 Alpha virt. eigenvalues -- 2.93656 4.10563 4.12824 4.18616 4.32124 Alpha virt. eigenvalues -- 4.39374 4.51487 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.770256 0.685007 0.388376 -0.041023 0.003956 -0.000046 2 C 0.685007 5.007102 -0.032336 -0.001571 -0.000046 -0.000001 3 C 0.388376 -0.032336 5.054585 0.351881 -0.041023 -0.001571 4 C -0.041023 -0.001571 0.351881 5.054585 0.388376 -0.032336 5 C 0.003956 -0.000046 -0.041023 0.388376 4.770256 0.685007 6 C -0.000046 -0.000001 -0.001571 -0.032336 0.685007 5.007102 7 H 0.367098 -0.047485 -0.056938 -0.002122 0.000031 0.000000 8 H -0.035252 0.368710 -0.012404 0.000190 -0.000007 0.000000 9 H -0.024681 0.365369 0.004904 -0.000103 0.000002 0.000000 10 H -0.037924 -0.006760 0.367805 -0.038450 -0.002068 0.000083 11 H -0.032420 0.000795 0.363133 -0.043995 0.000502 0.001638 12 H 0.000502 0.001638 -0.043995 0.363133 -0.032420 0.000795 13 H -0.002068 0.000083 -0.038450 0.367805 -0.037924 -0.006760 14 H 0.000031 0.000000 -0.002122 -0.056938 0.367098 -0.047485 15 H 0.000002 0.000000 -0.000103 0.004904 -0.024681 0.365369 16 H -0.000007 0.000000 0.000190 -0.012404 -0.035252 0.368710 7 8 9 10 11 12 1 C 0.367098 -0.035252 -0.024681 -0.037924 -0.032420 0.000502 2 C -0.047485 0.368710 0.365369 -0.006760 0.000795 0.001638 3 C -0.056938 -0.012404 0.004904 0.367805 0.363133 -0.043995 4 C -0.002122 0.000190 -0.000103 -0.038450 -0.043995 0.363133 5 C 0.000031 -0.000007 0.000002 -0.002068 0.000502 -0.032420 6 C 0.000000 0.000000 0.000000 0.000083 0.001638 0.000795 7 H 0.610199 0.006120 -0.008206 0.005401 -0.001939 -0.000168 8 H 0.006120 0.574892 -0.043783 0.007081 0.000154 0.000065 9 H -0.008206 -0.043783 0.568448 0.000054 -0.000207 -0.000050 10 H 0.005401 0.007081 0.000054 0.597646 -0.035482 -0.004588 11 H -0.001939 0.000154 -0.000207 -0.035482 0.596211 0.006297 12 H -0.000168 0.000065 -0.000050 -0.004588 0.006297 0.596211 13 H 0.004053 0.000019 0.000005 0.005347 -0.004588 -0.035482 14 H 0.000006 0.000000 0.000000 0.004053 -0.000168 -0.001939 15 H 0.000000 0.000000 0.000000 0.000005 -0.000050 -0.000207 16 H 0.000000 0.000000 0.000000 0.000019 0.000065 0.000154 13 14 15 16 1 C -0.002068 0.000031 0.000002 -0.000007 2 C 0.000083 0.000000 0.000000 0.000000 3 C -0.038450 -0.002122 -0.000103 0.000190 4 C 0.367805 -0.056938 0.004904 -0.012404 5 C -0.037924 0.367098 -0.024681 -0.035252 6 C -0.006760 -0.047485 0.365369 0.368710 7 H 0.004053 0.000006 0.000000 0.000000 8 H 0.000019 0.000000 0.000000 0.000000 9 H 0.000005 0.000000 0.000000 0.000000 10 H 0.005347 0.004053 0.000005 0.000019 11 H -0.004588 -0.000168 -0.000050 0.000065 12 H -0.035482 -0.001939 -0.000207 0.000154 13 H 0.597646 0.005401 0.000054 0.007081 14 H 0.005401 0.610199 -0.008206 0.006120 15 H 0.000054 -0.008206 0.568448 -0.043783 16 H 0.007081 0.006120 -0.043783 0.574892 Mulliken charges: 1 1 C -0.041807 2 C -0.340505 3 C -0.301934 4 C -0.301934 5 C -0.041807 6 C -0.340505 7 H 0.123951 8 H 0.134215 9 H 0.138249 10 H 0.137777 11 H 0.150055 12 H 0.150055 13 H 0.137777 14 H 0.123951 15 H 0.138249 16 H 0.134215 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.082144 2 C -0.068041 3 C -0.014102 4 C -0.014102 5 C 0.082144 6 C -0.068041 APT charges: 1 1 C 0.069916 2 C -0.106824 3 C 0.103804 4 C 0.103804 5 C 0.069916 6 C -0.106824 7 H -0.013619 8 H 0.017955 9 H 0.013795 10 H -0.041197 11 H -0.043831 12 H -0.043831 13 H -0.041197 14 H -0.013619 15 H 0.013795 16 H 0.017955 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056298 2 C -0.075074 3 C 0.018776 4 C 0.018776 5 C 0.056298 6 C -0.075074 Electronic spatial extent (au): = 926.5115 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= -38.3889 YY= -39.8542 ZZ= -36.4759 XY= 1.0514 XZ= -0.4699 YZ= 1.7096 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1492 YY= -1.6145 ZZ= 1.7637 XY= 1.0514 XZ= -0.4699 YZ= 1.7096 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1039.3128 YYYY= -85.4420 ZZZZ= -101.5235 XXXY= 24.1690 XXXZ= -11.4285 YYYX= 0.3774 YYYZ= -3.5655 ZZZX= 5.2872 ZZZY= 0.2680 XXYY= -213.2773 XXZZ= -189.5750 YYZZ= -32.0456 XXYZ= 8.2628 YYXZ= 2.1308 ZZXY= 0.6820 N-N= 2.114784794850D+02 E-N=-9.649233750720D+02 KE= 2.322230804001D+02 Symmetry AG KE= 1.176807819860D+02 Symmetry AU KE= 1.145422984141D+02 Exact polarizability: 93.324 11.973 41.397 3.960 7.908 55.163 Approx polarizability: 117.624 22.051 61.431 11.900 14.473 80.010 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 --- -6.6640 -0.0007 -0.0007 0.0007 6.8908 21.4840 Low frequencies --- 76.6442 83.5644 122.5035 Diagonal vibrational polarizability: 1.5874228 3.5016139 1.2086753 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 -- 76.6442 83.5644 122.4691 Red. masses -- 2.8034 2.6151 2.4831 Frc consts -- 0.0097 0.0108 0.0219 IR Inten -- 0.0293 0.1103 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.09 0.03 0.05 0.06 -0.02 0.03 0.13 -0.01 2 6 -0.06 0.21 -0.06 -0.03 0.05 0.17 0.13 -0.10 0.02 3 6 0.03 -0.13 0.04 -0.01 -0.10 -0.16 0.06 0.13 0.04 4 6 0.03 -0.13 0.04 -0.01 -0.10 -0.16 -0.06 -0.13 -0.04 5 6 0.03 -0.09 0.03 0.05 0.06 -0.02 -0.03 -0.13 0.01 6 6 -0.06 0.21 -0.06 -0.03 0.05 0.17 -0.13 0.10 -0.02 7 1 0.09 -0.27 0.10 0.18 0.19 -0.07 -0.06 0.28 -0.06 8 1 -0.13 0.41 -0.14 -0.17 -0.09 0.23 0.23 -0.26 0.07 9 1 -0.07 0.27 -0.07 0.03 0.18 0.28 0.11 -0.14 -0.02 10 1 0.03 -0.12 0.03 -0.12 -0.19 -0.11 0.06 0.30 -0.01 11 1 0.06 -0.14 0.04 0.04 -0.12 -0.27 0.19 0.10 0.23 12 1 0.06 -0.14 0.04 0.04 -0.12 -0.27 -0.19 -0.10 -0.23 13 1 0.03 -0.12 0.03 -0.12 -0.19 -0.11 -0.06 -0.30 0.01 14 1 0.09 -0.27 0.10 0.18 0.19 -0.07 0.06 -0.28 0.06 15 1 -0.07 0.27 -0.07 0.03 0.18 0.28 -0.11 0.14 0.02 16 1 -0.13 0.41 -0.14 -0.17 -0.09 0.23 -0.23 0.26 -0.07 4 5 6 AU AG AG Frequencies -- 221.4675 349.4401 394.2639 Red. masses -- 1.7629 2.4955 1.9847 Frc consts -- 0.0509 0.1795 0.1818 IR Inten -- 0.1593 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.10 -0.02 0.17 -0.04 0.00 -0.02 0.03 0.15 2 6 0.01 0.01 -0.05 0.16 0.02 0.00 0.08 0.02 -0.06 3 6 0.02 -0.11 0.08 0.07 -0.03 -0.08 -0.06 -0.06 0.06 4 6 0.02 -0.11 0.08 -0.07 0.03 0.08 0.06 0.06 -0.06 5 6 -0.04 0.10 -0.02 -0.17 0.04 0.00 0.02 -0.03 -0.15 6 6 0.01 0.01 -0.05 -0.16 -0.02 0.00 -0.08 -0.02 0.06 7 1 -0.17 0.40 -0.12 0.30 -0.27 0.09 -0.12 0.13 0.11 8 1 0.17 -0.27 0.05 0.11 0.26 -0.09 0.38 -0.03 -0.06 9 1 -0.08 0.21 -0.19 0.21 -0.17 0.06 -0.08 0.03 -0.32 10 1 0.03 -0.18 0.10 0.06 -0.18 -0.03 -0.23 -0.21 0.13 11 1 0.10 -0.14 0.00 0.10 -0.05 -0.22 -0.09 -0.06 -0.16 12 1 0.10 -0.14 0.00 -0.10 0.05 0.22 0.09 0.06 0.16 13 1 0.03 -0.18 0.10 -0.06 0.18 0.03 0.23 0.21 -0.13 14 1 -0.17 0.40 -0.12 -0.30 0.27 -0.09 0.12 -0.13 -0.11 15 1 -0.08 0.21 -0.19 -0.21 0.17 -0.06 0.08 -0.03 0.32 16 1 0.17 -0.27 0.05 -0.11 -0.26 0.09 -0.38 0.03 0.06 7 8 9 AU AG AU Frequencies -- 462.9366 625.9754 669.7193 Red. masses -- 1.9625 1.5519 1.4791 Frc consts -- 0.2478 0.3583 0.3909 IR Inten -- 2.9100 0.0000 20.0795 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.12 -0.08 0.11 0.00 -0.04 0.11 -0.06 2 6 0.10 0.01 -0.03 -0.03 -0.03 0.00 -0.01 -0.02 0.00 3 6 -0.10 -0.03 -0.06 -0.03 0.04 -0.02 0.03 -0.03 0.04 4 6 -0.10 -0.03 -0.06 0.03 -0.04 0.02 0.03 -0.03 0.04 5 6 0.00 0.04 0.12 0.08 -0.11 0.00 -0.04 0.11 -0.06 6 6 0.10 0.01 -0.03 0.03 0.03 0.00 -0.01 -0.02 0.00 7 1 0.04 -0.05 0.15 -0.03 -0.20 0.12 0.01 -0.20 0.06 8 1 0.33 0.16 -0.10 -0.06 0.28 -0.12 -0.14 0.26 -0.10 9 1 0.00 -0.19 -0.21 0.05 -0.49 0.10 0.13 -0.43 0.19 10 1 -0.30 -0.19 0.02 -0.11 -0.11 0.03 0.06 -0.18 0.09 11 1 -0.06 -0.05 -0.27 0.08 -0.01 -0.20 0.18 -0.09 -0.11 12 1 -0.06 -0.05 -0.27 -0.08 0.01 0.20 0.18 -0.09 -0.11 13 1 -0.30 -0.19 0.02 0.11 0.11 -0.03 0.06 -0.18 0.09 14 1 0.04 -0.05 0.15 0.03 0.20 -0.12 0.01 -0.20 0.06 15 1 0.00 -0.19 -0.21 -0.05 0.49 -0.10 0.13 -0.43 0.19 16 1 0.33 0.16 -0.10 0.06 -0.28 0.12 -0.14 0.26 -0.10 10 11 12 AU AU AG Frequencies -- 787.7442 938.7193 939.3032 Red. masses -- 1.2188 2.1215 1.3555 Frc consts -- 0.4456 1.1014 0.7046 IR Inten -- 4.0757 3.3431 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.00 -0.06 -0.01 0.07 -0.02 0.02 0.00 2 6 0.02 0.01 0.01 -0.11 0.01 0.04 0.01 -0.10 0.06 3 6 -0.04 -0.07 -0.03 0.14 0.02 -0.08 0.01 0.01 -0.04 4 6 -0.04 -0.07 -0.03 0.14 0.02 -0.08 -0.01 -0.01 0.04 5 6 -0.01 0.04 0.00 -0.06 -0.01 0.07 0.02 -0.02 0.00 6 6 0.02 0.01 0.01 -0.11 0.01 0.04 -0.01 0.10 -0.06 7 1 0.09 0.00 0.01 0.04 0.04 0.06 0.08 0.01 0.01 8 1 0.10 0.05 -0.01 0.32 -0.04 0.03 0.02 0.43 -0.15 9 1 0.00 -0.12 -0.02 -0.30 -0.30 -0.28 -0.23 0.37 -0.27 10 1 -0.05 0.42 -0.19 0.19 0.02 -0.09 0.07 0.04 -0.06 11 1 0.17 -0.10 0.45 0.17 0.01 -0.09 0.02 0.01 0.01 12 1 0.17 -0.10 0.45 0.17 0.01 -0.09 -0.02 -0.01 -0.01 13 1 -0.05 0.42 -0.19 0.19 0.02 -0.09 -0.07 -0.04 0.06 14 1 0.09 0.00 0.01 0.04 0.04 0.06 -0.08 -0.01 -0.01 15 1 0.00 -0.12 -0.02 -0.30 -0.30 -0.28 0.23 -0.37 0.27 16 1 0.10 0.05 -0.01 0.32 -0.04 0.03 -0.02 -0.43 0.15 13 14 15 AU AG AG Frequencies -- 940.8702 942.3689 1002.3762 Red. masses -- 1.3690 1.4150 1.8585 Frc consts -- 0.7140 0.7404 1.1002 IR Inten -- 69.8023 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 -0.02 -0.02 0.03 0.02 0.04 -0.06 2 6 -0.01 0.11 -0.05 -0.06 0.05 0.03 0.06 0.01 0.01 3 6 -0.02 0.00 0.01 0.00 0.00 -0.10 -0.15 -0.08 0.00 4 6 -0.02 0.00 0.01 0.00 0.00 0.10 0.15 0.08 0.00 5 6 0.02 -0.04 0.00 0.02 0.02 -0.03 -0.02 -0.04 0.06 6 6 -0.01 0.11 -0.05 0.06 -0.05 -0.03 -0.06 -0.01 -0.01 7 1 -0.01 0.01 -0.02 0.22 0.08 -0.01 0.14 0.18 -0.11 8 1 0.08 -0.45 0.16 0.38 -0.10 0.06 -0.02 0.23 -0.07 9 1 0.18 -0.41 0.21 -0.19 -0.31 -0.21 0.14 -0.12 0.11 10 1 -0.03 -0.01 0.02 0.18 0.13 -0.16 -0.03 0.19 -0.10 11 1 -0.04 0.00 0.01 -0.04 0.03 0.10 -0.38 0.01 0.32 12 1 -0.04 0.00 0.01 0.04 -0.03 -0.10 0.38 -0.01 -0.32 13 1 -0.03 -0.01 0.02 -0.18 -0.13 0.16 0.03 -0.19 0.10 14 1 -0.01 0.01 -0.02 -0.22 -0.08 0.01 -0.14 -0.18 0.11 15 1 0.18 -0.41 0.21 0.19 0.31 0.21 -0.14 0.12 -0.11 16 1 0.08 -0.45 0.16 -0.38 0.10 -0.06 0.02 -0.23 0.07 16 17 18 AG AU AG Frequencies -- 1034.1684 1036.6205 1043.5337 Red. masses -- 2.4952 1.0878 1.3159 Frc consts -- 1.5723 0.6887 0.8443 IR Inten -- 0.0000 19.8352 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 -0.02 0.05 0.00 0.02 -0.08 0.04 2 6 0.03 0.01 -0.02 0.00 -0.01 -0.01 -0.01 0.01 -0.01 3 6 -0.15 0.17 -0.12 0.01 0.01 -0.01 0.00 0.07 -0.03 4 6 0.15 -0.17 0.12 0.01 0.01 -0.01 0.00 -0.07 0.03 5 6 -0.02 0.02 0.00 -0.02 0.05 0.00 -0.02 0.08 -0.04 6 6 -0.03 -0.01 0.02 0.00 -0.01 -0.01 0.01 -0.01 0.01 7 1 0.04 -0.21 0.07 0.05 -0.50 0.20 -0.20 0.52 -0.18 8 1 -0.02 -0.25 0.08 0.01 -0.32 0.11 -0.10 0.26 -0.10 9 1 0.03 0.27 0.01 -0.03 0.24 -0.04 0.05 -0.16 0.07 10 1 -0.35 0.09 -0.07 -0.08 0.04 0.00 -0.05 -0.05 0.02 11 1 -0.15 0.16 -0.23 0.11 -0.03 -0.05 0.03 0.05 -0.11 12 1 0.15 -0.16 0.23 0.11 -0.03 -0.05 -0.03 -0.05 0.11 13 1 0.35 -0.09 0.07 -0.08 0.04 0.00 0.05 0.05 -0.02 14 1 -0.04 0.21 -0.07 0.05 -0.50 0.20 0.20 -0.52 0.18 15 1 -0.03 -0.27 -0.01 -0.03 0.24 -0.04 -0.05 0.16 -0.07 16 1 0.02 0.25 -0.08 0.01 -0.32 0.11 0.10 -0.26 0.10 19 20 21 AU AG AU Frequencies -- 1067.9397 1203.1606 1250.4679 Red. masses -- 1.3434 2.0957 1.4166 Frc consts -- 0.9027 1.7874 1.3051 IR Inten -- 9.8203 0.0000 0.6655 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.08 -0.06 0.03 0.13 -0.05 0.04 0.07 2 6 0.01 -0.01 -0.05 0.05 -0.01 -0.06 0.04 0.00 -0.03 3 6 0.06 0.01 -0.04 0.02 -0.06 -0.13 0.03 -0.05 -0.05 4 6 0.06 0.01 -0.04 -0.02 0.06 0.13 0.03 -0.05 -0.05 5 6 -0.02 -0.02 0.08 0.06 -0.03 -0.13 -0.05 0.04 0.07 6 6 0.01 -0.01 -0.05 -0.05 0.01 0.06 0.04 0.00 -0.03 7 1 -0.40 0.11 0.04 -0.29 -0.02 0.15 -0.07 -0.03 0.10 8 1 -0.29 0.00 -0.04 -0.26 -0.07 -0.01 -0.14 -0.03 -0.01 9 1 0.13 0.05 0.16 0.18 0.12 0.18 0.13 0.05 0.13 10 1 -0.27 0.12 -0.04 0.24 0.19 -0.24 0.43 -0.01 -0.12 11 1 0.29 -0.06 -0.05 0.07 -0.06 0.17 -0.44 0.10 0.09 12 1 0.29 -0.06 -0.05 -0.07 0.06 -0.17 -0.44 0.10 0.09 13 1 -0.27 0.12 -0.04 -0.24 -0.19 0.24 0.43 -0.01 -0.12 14 1 -0.40 0.11 0.04 0.29 0.02 -0.15 -0.07 -0.03 0.10 15 1 0.13 0.05 0.16 -0.18 -0.12 -0.18 0.13 0.05 0.13 16 1 -0.29 0.00 -0.04 0.26 0.07 0.01 -0.14 -0.03 -0.01 22 23 24 AU AG AG Frequencies -- 1289.1184 1323.1317 1339.8793 Red. masses -- 1.2799 1.1062 1.2614 Frc consts -- 1.2532 1.1410 1.3342 IR Inten -- 6.4434 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.04 -0.02 0.00 -0.01 -0.02 0.02 0.06 2 6 -0.01 0.01 0.03 0.02 0.02 0.03 -0.01 -0.03 -0.06 3 6 0.08 -0.04 0.02 0.03 0.04 0.01 0.01 0.03 0.03 4 6 0.08 -0.04 0.02 -0.03 -0.04 -0.01 -0.01 -0.03 -0.03 5 6 0.01 0.02 -0.04 0.02 0.00 0.01 0.02 -0.02 -0.06 6 6 -0.01 0.01 0.03 -0.02 -0.02 -0.03 0.01 0.03 0.06 7 1 -0.18 -0.07 0.00 -0.24 -0.09 0.02 0.54 0.15 0.02 8 1 0.06 0.05 0.00 0.13 0.04 0.02 -0.25 -0.09 -0.03 9 1 -0.05 -0.08 -0.05 0.05 0.02 0.05 0.02 0.02 0.01 10 1 -0.44 0.15 0.01 0.37 -0.16 0.04 0.22 -0.12 0.05 11 1 -0.45 0.12 0.00 -0.45 0.18 -0.09 -0.16 0.08 -0.06 12 1 -0.45 0.12 0.00 0.45 -0.18 0.09 0.16 -0.08 0.06 13 1 -0.44 0.15 0.01 -0.37 0.16 -0.04 -0.22 0.12 -0.05 14 1 -0.18 -0.07 0.00 0.24 0.09 -0.02 -0.54 -0.15 -0.02 15 1 -0.05 -0.08 -0.05 -0.05 -0.02 -0.05 -0.02 -0.02 -0.01 16 1 0.06 0.05 0.00 -0.13 -0.04 -0.02 0.25 0.09 0.03 25 26 27 AU AG AG Frequencies -- 1344.0081 1383.6875 1474.1919 Red. masses -- 1.2417 1.4066 1.1805 Frc consts -- 1.3215 1.5867 1.5116 IR Inten -- 1.4114 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.05 0.01 0.02 0.01 -0.07 -0.02 0.00 2 6 -0.03 -0.03 -0.06 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 3 6 0.03 0.00 0.02 0.12 -0.03 -0.02 0.03 -0.01 0.01 4 6 0.03 0.00 0.02 -0.12 0.03 0.02 -0.03 0.01 -0.01 5 6 0.01 0.03 0.05 -0.01 -0.02 -0.01 0.07 0.02 0.00 6 6 -0.03 -0.03 -0.06 0.01 0.01 0.01 0.01 0.01 0.02 7 1 0.55 0.16 0.01 0.00 0.02 0.02 0.17 0.05 -0.03 8 1 -0.30 -0.09 -0.04 -0.14 -0.01 0.00 0.39 0.09 -0.06 9 1 -0.03 -0.04 -0.05 -0.07 -0.08 -0.09 0.23 0.19 0.36 10 1 -0.20 0.04 0.04 -0.45 0.21 -0.04 -0.09 0.18 -0.05 11 1 -0.07 0.03 0.00 -0.42 0.14 -0.05 0.01 -0.01 -0.18 12 1 -0.07 0.03 0.00 0.42 -0.14 0.05 -0.01 0.01 0.18 13 1 -0.20 0.04 0.04 0.45 -0.21 0.04 0.09 -0.18 0.05 14 1 0.55 0.16 0.01 0.00 -0.02 -0.02 -0.17 -0.05 0.03 15 1 -0.03 -0.04 -0.05 0.07 0.08 0.09 -0.23 -0.19 -0.36 16 1 -0.30 -0.09 -0.04 0.14 0.01 0.00 -0.39 -0.09 0.06 28 29 30 AU AG AU Frequencies -- 1476.8311 1508.9411 1523.3179 Red. masses -- 1.1822 1.1110 1.1071 Frc consts -- 1.5192 1.4905 1.5137 IR Inten -- 1.4783 0.0000 5.6287 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 2 6 0.02 0.01 0.02 0.01 0.01 0.01 -0.01 0.00 0.00 3 6 -0.03 0.00 -0.01 -0.03 -0.02 0.05 0.02 0.03 -0.05 4 6 -0.03 0.00 -0.01 0.03 0.02 -0.05 0.02 0.03 -0.05 5 6 0.07 0.02 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 6 6 0.02 0.01 0.02 -0.01 -0.01 -0.01 -0.01 0.00 0.00 7 1 -0.20 -0.05 0.03 -0.05 0.00 0.00 0.02 -0.01 0.01 8 1 -0.41 -0.09 0.07 -0.12 -0.02 0.02 0.08 0.01 -0.01 9 1 -0.24 -0.20 -0.37 -0.07 -0.07 -0.11 0.04 0.04 0.07 10 1 0.08 -0.11 0.02 0.20 0.41 -0.14 -0.16 -0.44 0.14 11 1 -0.01 0.00 0.12 0.01 -0.05 -0.47 0.01 0.05 0.49 12 1 -0.01 0.00 0.12 -0.01 0.05 0.47 0.01 0.05 0.49 13 1 0.08 -0.11 0.02 -0.20 -0.41 0.14 -0.16 -0.44 0.14 14 1 -0.20 -0.05 0.03 0.05 0.00 0.00 0.02 -0.01 0.01 15 1 -0.24 -0.20 -0.37 0.07 0.07 0.11 0.04 0.04 0.07 16 1 -0.41 -0.09 0.07 0.12 0.02 -0.02 0.08 0.01 -0.01 31 32 33 AG AU AG Frequencies -- 1731.4288 1734.6794 3021.6957 Red. masses -- 4.4461 4.4948 1.0619 Frc consts -- 7.8530 7.9689 5.7125 IR Inten -- 0.0000 18.1559 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.27 -0.10 -0.07 0.27 0.10 0.07 0.00 0.00 0.00 2 6 0.23 0.10 0.09 -0.23 -0.10 -0.09 0.00 0.00 0.00 3 6 0.04 0.01 0.00 -0.05 -0.01 0.00 -0.01 -0.04 0.03 4 6 -0.04 -0.01 0.00 -0.05 -0.01 0.00 0.01 0.04 -0.03 5 6 0.27 0.10 0.07 0.27 0.10 0.07 0.00 0.00 0.00 6 6 -0.23 -0.10 -0.09 -0.23 -0.10 -0.09 0.00 0.00 0.00 7 1 0.25 0.02 -0.15 -0.26 -0.02 0.15 0.00 0.00 -0.01 8 1 -0.31 -0.02 0.19 0.30 0.02 -0.19 0.00 0.00 0.01 9 1 0.02 -0.10 -0.31 -0.02 0.10 0.30 0.00 0.00 0.00 10 1 -0.11 -0.02 0.02 0.13 0.01 -0.03 -0.04 -0.11 -0.30 11 1 0.10 -0.01 -0.02 -0.07 0.00 0.03 0.18 0.60 -0.02 12 1 -0.10 0.01 0.02 -0.07 0.00 0.03 -0.18 -0.60 0.02 13 1 0.11 0.02 -0.02 0.13 0.01 -0.03 0.04 0.11 0.30 14 1 -0.25 -0.02 0.15 -0.26 -0.02 0.15 0.00 0.00 0.01 15 1 -0.02 0.10 0.31 -0.02 0.10 0.30 0.00 0.00 0.00 16 1 0.31 0.02 -0.19 0.30 0.02 -0.19 0.00 0.00 -0.01 34 35 36 AU AG AU Frequencies -- 3031.2739 3060.3033 3080.3352 Red. masses -- 1.0613 1.0982 1.1025 Frc consts -- 5.7456 6.0600 6.1637 IR Inten -- 53.5332 0.0000 35.9438 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 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.04 0.03 -0.01 -0.04 -0.05 -0.01 -0.05 -0.04 4 6 -0.01 -0.04 0.03 0.01 0.04 0.05 -0.01 -0.05 -0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 0.00 -0.02 -0.05 0.00 -0.04 -0.11 8 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 9 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 10 1 -0.05 -0.13 -0.35 0.07 0.20 0.59 0.07 0.19 0.55 11 1 0.17 0.57 -0.02 0.09 0.29 -0.02 0.11 0.35 -0.03 12 1 0.17 0.57 -0.02 -0.09 -0.29 0.02 0.11 0.35 -0.03 13 1 -0.05 -0.13 -0.35 -0.07 -0.20 -0.59 0.07 0.19 0.55 14 1 0.00 0.00 0.01 0.00 0.02 0.05 0.00 -0.04 -0.11 15 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 16 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 37 38 39 AG AU AU Frequencies -- 3136.0606 3137.1227 3155.4306 Red. masses -- 1.0833 1.0832 1.0664 Frc consts -- 6.2770 6.2811 6.2559 IR Inten -- 0.0000 56.0608 14.6301 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.05 0.00 -0.02 -0.05 0.01 0.01 0.02 2 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.02 -0.03 3 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.02 0.05 0.00 -0.02 -0.05 0.01 0.01 0.02 6 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.02 -0.03 7 1 0.00 0.23 0.63 0.00 0.23 0.63 0.00 -0.06 -0.16 8 1 0.00 0.03 0.09 0.00 0.03 0.09 0.02 0.19 0.52 9 1 0.14 0.01 -0.09 0.14 0.01 -0.09 0.34 0.01 -0.22 10 1 0.00 0.01 0.04 0.01 0.03 0.10 0.00 0.00 -0.01 11 1 0.01 0.03 0.00 0.02 0.05 0.00 -0.01 -0.01 0.00 12 1 -0.01 -0.03 0.00 0.02 0.05 0.00 -0.01 -0.01 0.00 13 1 0.00 -0.01 -0.04 0.01 0.03 0.10 0.00 0.00 -0.01 14 1 0.00 -0.23 -0.63 0.00 0.23 0.63 0.00 -0.06 -0.16 15 1 -0.14 -0.01 0.09 0.14 0.01 -0.09 0.34 0.01 -0.22 16 1 0.00 -0.03 -0.09 0.00 0.03 0.09 0.02 0.19 0.52 40 41 42 AG AG AU Frequencies -- 3155.6912 3233.6376 3233.6651 Red. masses -- 1.0667 1.1155 1.1155 Frc consts -- 6.2586 6.8722 6.8725 IR Inten -- 0.0000 0.0000 45.5416 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 2 6 0.04 0.02 0.03 -0.04 0.01 0.06 -0.04 0.01 0.06 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.01 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 6 6 -0.04 -0.02 -0.03 0.04 -0.01 -0.06 -0.04 0.01 0.06 7 1 0.00 0.06 0.16 0.00 -0.03 -0.07 0.00 -0.03 -0.07 8 1 -0.02 -0.19 -0.52 -0.02 -0.15 -0.40 -0.02 -0.15 -0.40 9 1 -0.34 -0.01 0.22 0.47 0.03 -0.29 0.47 0.03 -0.29 10 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 11 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 14 1 0.00 -0.06 -0.16 0.00 0.03 0.07 0.00 -0.03 -0.07 15 1 0.34 0.01 -0.22 -0.47 -0.03 0.29 0.47 0.03 -0.29 16 1 0.02 0.19 0.52 0.02 0.15 0.40 -0.02 -0.15 -0.40 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 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 -- 110.751191352.516921373.62703 X 0.99991 0.01324 0.00351 Y -0.00742 0.30881 0.95110 Z -0.01151 0.95103 -0.30888 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78206 0.06404 0.06305 Rotational constants (GHZ): 16.29546 1.33436 1.31385 Zero-point vibrational energy 374240.8 (Joules/Mol) 89.44571 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 110.27 120.23 176.21 318.64 502.77 (Kelvin) 567.26 666.06 900.64 963.58 1133.39 1350.61 1351.45 1353.70 1355.86 1442.19 1487.94 1491.46 1501.41 1536.53 1731.08 1799.14 1854.75 1903.69 1927.78 1933.73 1990.82 2121.03 2124.83 2171.03 2191.71 2491.14 2495.81 4347.54 4361.32 4403.09 4431.91 4512.09 4513.61 4539.96 4540.33 4652.48 4652.52 Zero-point correction= 0.142541 (Hartree/Particle) Thermal correction to Energy= 0.149872 Thermal correction to Enthalpy= 0.150817 Thermal correction to Gibbs Free Energy= 0.111025 Sum of electronic and zero-point Energies= -234.469181 Sum of electronic and thermal Energies= -234.461849 Sum of electronic and thermal Enthalpies= -234.460905 Sum of electronic and thermal Free Energies= -234.500697 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.046 25.446 83.749 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.269 19.484 17.797 Vibration 1 0.599 1.965 3.975 Vibration 2 0.600 1.960 3.805 Vibration 3 0.610 1.930 3.061 Vibration 4 0.648 1.808 1.947 Vibration 5 0.727 1.576 1.169 Vibration 6 0.761 1.482 0.984 Vibration 7 0.821 1.332 0.758 Q Log10(Q) Ln(Q) Total Bot 0.855668D-51 -51.067695 -117.587713 Total V=0 0.313608D+15 14.496387 33.379166 Vib (Bot) 0.180294D-63 -63.744019 -146.776027 Vib (Bot) 1 0.268838D+01 0.429490 0.988938 Vib (Bot) 2 0.246310D+01 0.391482 0.901420 Vib (Bot) 3 0.166768D+01 0.222113 0.511435 Vib (Bot) 4 0.892600D+00 -0.049343 -0.113617 Vib (Bot) 5 0.528178D+00 -0.277220 -0.638322 Vib (Bot) 6 0.453964D+00 -0.342979 -0.789738 Vib (Bot) 7 0.366518D+00 -0.435905 -1.003709 Vib (V=0) 0.660790D+02 1.820064 4.190852 Vib (V=0) 1 0.323448D+01 0.509804 1.173868 Vib (V=0) 2 0.301334D+01 0.479048 1.103048 Vib (V=0) 3 0.224102D+01 0.350447 0.806933 Vib (V=0) 4 0.152310D+01 0.182728 0.420748 Vib (V=0) 5 0.122730D+01 0.088952 0.204820 Vib (V=0) 6 0.117534D+01 0.070163 0.161557 Vib (V=0) 7 0.111995D+01 0.049198 0.113282 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162378D+06 5.210526 11.997680 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013155 0.000001319 -0.000004925 2 6 -0.000007737 0.000005685 0.000004562 3 6 -0.000036144 0.000028459 -0.000000159 4 6 0.000036144 -0.000028459 0.000000159 5 6 -0.000013155 -0.000001319 0.000004925 6 6 0.000007737 -0.000005685 -0.000004562 7 1 0.000000680 -0.000005060 0.000004832 8 1 -0.000001982 -0.000003970 -0.000002294 9 1 -0.000000038 -0.000004226 -0.000001272 10 1 0.000009520 -0.000002992 0.000002785 11 1 -0.000000140 0.000001946 -0.000002921 12 1 0.000000140 -0.000001946 0.000002921 13 1 -0.000009520 0.000002992 -0.000002785 14 1 -0.000000680 0.000005060 -0.000004832 15 1 0.000000038 0.000004226 0.000001272 16 1 0.000001982 0.000003970 0.000002294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036144 RMS 0.000010492 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 --- 0.00059 0.00072 0.00138 0.00355 0.01127 Eigenvalues --- 0.01251 0.01455 0.02851 0.02996 0.03445 Eigenvalues --- 0.04589 0.04840 0.06023 0.06193 0.06664 Eigenvalues --- 0.07628 0.08234 0.08793 0.08876 0.11721 Eigenvalues --- 0.13019 0.14218 0.15226 0.17134 0.17263 Eigenvalues --- 0.20267 0.21402 0.24107 0.30972 0.43245 Eigenvalues --- 0.51029 0.58330 0.58598 0.69778 0.74470 Eigenvalues --- 0.81598 0.82382 0.84104 0.95193 0.96792 Eigenvalues --- 1.48171 1.48192 Angle between quadratic step and forces= 81.62 degrees. ClnCor: largest displacement from symmetrization is 2.24D-11 for atom 16. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 0.000000 -0.000005 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.54403 0.00001 0.00000 -0.00003 -0.00004 -3.54407 Y1 0.57975 0.00000 0.00000 -0.00019 -0.00018 0.57957 Z1 0.72611 0.00000 0.00000 -0.00006 -0.00008 0.72603 X2 -5.67201 -0.00001 0.00000 -0.00021 -0.00021 -5.67223 Y2 -0.37935 0.00001 0.00000 0.00016 0.00017 -0.37919 Z2 -0.22353 0.00000 0.00000 -0.00005 -0.00008 -0.22360 X3 -1.06491 -0.00004 0.00000 -0.00011 -0.00011 -1.06502 Y3 0.76126 0.00003 0.00000 -0.00012 -0.00012 0.76114 Z3 -0.65271 0.00000 0.00000 -0.00012 -0.00012 -0.65283 X4 1.06491 0.00004 0.00000 0.00011 0.00011 1.06502 Y4 -0.76126 -0.00003 0.00000 0.00012 0.00012 -0.76114 Z4 0.65271 0.00000 0.00000 0.00012 0.00012 0.65283 X5 3.54403 -0.00001 0.00000 0.00003 0.00004 3.54407 Y5 -0.57975 0.00000 0.00000 0.00019 0.00018 -0.57957 Z5 -0.72611 0.00000 0.00000 0.00006 0.00008 -0.72603 X6 5.67201 0.00001 0.00000 0.00021 0.00021 5.67223 Y6 0.37935 -0.00001 0.00000 -0.00016 -0.00017 0.37919 Z6 0.22353 0.00000 0.00000 0.00005 0.00008 0.22360 X7 -3.54286 0.00000 0.00000 0.00016 0.00015 -3.54271 Y7 1.28367 -0.00001 0.00000 -0.00061 -0.00061 1.28307 Z7 2.66566 0.00000 0.00000 0.00010 0.00009 2.66574 X8 -5.76550 0.00000 0.00000 -0.00045 -0.00044 -5.76594 Y8 -1.10567 0.00000 0.00000 0.00040 0.00040 -1.10527 Z8 -2.14578 0.00000 0.00000 -0.00014 -0.00017 -2.14594 X9 -7.40549 0.00000 0.00000 -0.00011 -0.00011 -7.40561 Y9 -0.46908 0.00000 0.00000 0.00003 0.00004 -0.46904 Z9 0.87435 0.00000 0.00000 0.00010 0.00006 0.87441 X10 -1.29827 0.00001 0.00000 0.00009 0.00010 -1.29817 Y10 0.09896 0.00000 0.00000 -0.00051 -0.00051 0.09845 Z10 -2.60510 0.00000 0.00000 0.00000 -0.00001 -2.60511 X11 -0.46695 0.00000 0.00000 -0.00023 -0.00023 -0.46718 Y11 2.74838 0.00000 0.00000 -0.00010 -0.00010 2.74828 Z11 -0.76510 0.00000 0.00000 -0.00046 -0.00046 -0.76556 X12 0.46695 0.00000 0.00000 0.00023 0.00023 0.46718 Y12 -2.74838 0.00000 0.00000 0.00010 0.00010 -2.74828 Z12 0.76510 0.00000 0.00000 0.00046 0.00046 0.76556 X13 1.29827 -0.00001 0.00000 -0.00009 -0.00010 1.29817 Y13 -0.09896 0.00000 0.00000 0.00051 0.00051 -0.09845 Z13 2.60510 0.00000 0.00000 0.00000 0.00001 2.60511 X14 3.54286 0.00000 0.00000 -0.00016 -0.00015 3.54271 Y14 -1.28367 0.00001 0.00000 0.00061 0.00061 -1.28307 Z14 -2.66566 0.00000 0.00000 -0.00010 -0.00009 -2.66574 X15 7.40549 0.00000 0.00000 0.00011 0.00011 7.40561 Y15 0.46908 0.00000 0.00000 -0.00003 -0.00004 0.46904 Z15 -0.87435 0.00000 0.00000 -0.00010 -0.00006 -0.87441 X16 5.76550 0.00000 0.00000 0.00045 0.00044 5.76594 Y16 1.10567 0.00000 0.00000 -0.00040 -0.00040 1.10527 Z16 2.14578 0.00000 0.00000 0.00014 0.00017 2.14594 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000609 0.001800 YES RMS Displacement 0.000250 0.001200 YES Predicted change in Energy=-8.970046D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RB3LYP|6-31G(d)|C6H10|ML4111|10-Ma r-2014|0||# freq b3lyp/6-31g(d) geom=connectivity||hexadiene_anti2_fre q_631g||0,1|C,-1.875422,0.306792,0.38424|C,-3.001501,-0.200746,-0.1182 85|C,-0.563527,0.402842,-0.345399|C,0.563527,-0.402842,0.345399|C,1.87 5422,-0.306792,-0.38424|C,3.001501,0.200746,0.118285|H,-1.874801,0.679 291,1.410605|H,-3.050971,-0.585095,-1.135497|H,-3.918817,-0.248225,0.4 62684|H,-0.687013,0.052367,-1.378559|H,-0.247099,1.454382,-0.404873|H, 0.247099,-1.454382,0.404873|H,0.687013,-0.052367,1.378559|H,1.874801,- 0.679291,-1.410605|H,3.918817,0.248225,-0.462684|H,3.050971,0.585095,1 .135497||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.6117216|RMSD=2.77 3e-009|RMSF=1.049e-005|ZeroPoint=0.1425408|Thermal=0.1498724|Dipole=0. ,0.,0.|DipoleDeriv=0.2061672,0.0991295,-0.018023,0.1319333,-0.1034243, 0.0907476,-0.2119787,0.093286,0.1070059,-0.1439889,0.043982,-0.0747259 ,0.0373663,-0.2479508,0.116426,-0.031696,0.1055103,0.0714683,0.0191445 ,-0.0108177,0.0139799,-0.0445734,0.1794146,0.0016316,0.0899281,-0.0045 211,0.1128533,0.0191446,-0.0108177,0.01398,-0.0445734,0.1794146,0.0016 315,0.0899281,-0.0045211,0.1128532,0.2061673,0.0991295,-0.018023,0.131 9334,-0.1034242,0.0907477,-0.2119786,0.093286,0.1070059,-0.1439889,0.0 43982,-0.0747259,0.0373664,-0.2479508,0.116426,-0.031696,0.1055103,0.0 714684,0.0044891,-0.0276063,-0.004683,-0.0330535,0.0709331,-0.071403,0 .0363065,-0.076571,-0.1162782,0.0479479,-0.0107998,0.0370284,-0.022805 ,0.0946928,-0.0686734,-0.009156,-0.0787893,-0.0887758,-0.0907979,-0.03 3415,0.0643781,-0.0482067,0.1233321,-0.0312525,0.0928789,-0.022881,0.0 088505,-0.0012184,0.0063894,-0.0257937,0.011843,0.0187453,-0.0679321,- 0.0026795,-0.0313753,-0.1411178,-0.0417434,-0.066862,0.0078391,-0.0325 04,-0.1357428,0.0304558,0.0363967,0.0153413,0.0459937,-0.0417435,-0.06 6862,0.0078391,-0.032504,-0.1357428,0.0304559,0.0363967,0.0153413,0.04 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GILBERT GROSVENOR Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 10 14:36:54 2014.