Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4616. 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 20-Jan-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\pm3412\downloads\Physical Computational\B3LYP 6-31G\An ti2 frequency\anti2 frequency.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; --------------- anti2 frequency --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.99848 -0.22532 0.13486 H 3.03216 -1.31314 0.11617 H 3.92368 0.28374 0.39191 C 1.88124 0.4453 -0.14847 H 1.89639 1.53655 -0.11491 C 0.55954 -0.17854 -0.50422 H 0.2443 0.16108 -1.50154 H 0.66815 -1.26953 -0.56313 C -0.55954 0.17854 0.50422 H -0.66815 1.26953 0.56313 H -0.2443 -0.16108 1.50154 C -1.88124 -0.4453 0.14847 H -1.89639 -1.53655 0.11491 C -2.99848 0.22532 -0.13486 H -3.03216 1.31314 -0.11617 H -3.92368 -0.28374 -0.39191 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 2.998476 -0.225317 0.134856 2 1 0 3.032158 -1.313142 0.116171 3 1 0 3.923683 0.283740 0.391909 4 6 0 1.881236 0.445301 -0.148472 5 1 0 1.896386 1.536549 -0.114910 6 6 0 0.559542 -0.178538 -0.504218 7 1 0 0.244295 0.161078 -1.501541 8 1 0 0.668154 -1.269534 -0.563127 9 6 0 -0.559542 0.178538 0.504218 10 1 0 -0.668154 1.269534 0.563127 11 1 0 -0.244295 -0.161078 1.501541 12 6 0 -1.881236 -0.445301 0.148472 13 1 0 -1.896386 -1.536549 0.114910 14 6 0 -2.998476 0.225317 -0.134856 15 1 0 -3.032158 1.313142 -0.116171 16 1 0 -3.923683 -0.283740 -0.391909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088507 0.000000 3 H 1.086841 1.849562 0.000000 4 C 1.333502 2.118202 2.118892 0.000000 5 H 2.093121 3.076380 2.436458 1.091869 0.000000 6 C 2.521706 2.790347 3.512006 1.504196 2.209126 7 H 3.226857 3.544361 4.139818 2.142698 2.558138 8 H 2.647257 2.460053 3.731384 2.141067 3.095732 9 C 3.599864 3.908452 4.485865 2.540583 2.873864 10 H 3.982734 4.534567 4.699582 2.772205 2.666064 11 H 3.519591 3.739204 4.336034 2.758282 3.174487 12 C 4.884687 4.989552 5.855583 3.877827 4.274053 13 H 5.067485 4.933605 6.104374 4.274053 4.886908 14 C 6.019904 6.228838 6.942419 4.884687 5.067485 15 H 6.228838 6.612661 7.049932 4.989552 4.933605 16 H 6.942419 7.049932 7.906804 5.855583 6.104374 6 7 8 9 10 6 C 0.000000 7 H 1.099715 0.000000 8 H 1.097970 1.762648 0.000000 9 C 1.548159 2.160909 2.177929 0.000000 10 H 2.177929 2.514775 3.082375 1.097970 0.000000 11 H 2.160909 3.059576 2.514775 1.099715 1.762648 12 C 2.540583 2.758282 2.772205 1.504196 2.141067 13 H 2.873864 3.174487 2.666064 2.209126 3.095732 14 C 3.599864 3.519591 3.982734 2.521706 2.647257 15 H 3.908452 3.739204 4.534567 2.790347 2.460053 16 H 4.485865 4.336034 4.699582 3.512006 3.731384 11 12 13 14 15 11 H 0.000000 12 C 2.142698 0.000000 13 H 2.558138 1.091869 0.000000 14 C 3.226857 1.333502 2.093121 0.000000 15 H 3.544361 2.118202 3.076380 1.088507 0.000000 16 H 4.139818 2.118892 2.436458 1.086841 1.849562 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.998476 -0.225317 0.134856 2 1 0 3.032158 -1.313142 0.116171 3 1 0 3.923683 0.283740 0.391909 4 6 0 1.881236 0.445301 -0.148472 5 1 0 1.896386 1.536549 -0.114910 6 6 0 0.559542 -0.178538 -0.504218 7 1 0 0.244295 0.161078 -1.501541 8 1 0 0.668154 -1.269534 -0.563127 9 6 0 -0.559542 0.178538 0.504218 10 1 0 -0.668154 1.269534 0.563127 11 1 0 -0.244295 -0.161078 1.501541 12 6 0 -1.881236 -0.445301 0.148472 13 1 0 -1.896386 -1.536549 0.114910 14 6 0 -2.998476 0.225317 -0.134856 15 1 0 -3.032158 1.313142 -0.116171 16 1 0 -3.923683 -0.283740 -0.391909 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2792259 1.3346632 1.3142545 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 211.4827274257 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=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. 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) = -234.611710616 A.U. after 12 cycles NFock= 12 Conv=0.49D-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=27979662. 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= 7.63D+01 5.71D+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= 1.23D+01 8.81D-01. 27 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 7.99D-01 1.66D-01. 27 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 8.52D-03 1.14D-02. 27 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 4.17D-05 7.72D-04. 18 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 6.39D-08 2.89D-05. 3 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 7.64D-11 9.41D-07. 2 vectors produced by pass 7 Test12= 7.41D-15 3.70D-09 XBig12= 1.12D-13 4.11D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 158 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 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80863 -0.76793 -0.70914 -0.63052 Alpha occ. eigenvalues -- -0.55581 -0.54728 -0.47484 -0.45811 -0.43916 Alpha occ. eigenvalues -- -0.40101 -0.39954 -0.38021 -0.35060 -0.33828 Alpha occ. eigenvalues -- -0.32900 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01995 0.02740 0.10997 0.11370 0.12809 Alpha virt. eigenvalues -- 0.14704 0.15082 0.15794 0.18784 0.18829 Alpha virt. eigenvalues -- 0.19135 0.20592 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37522 0.37742 0.48795 0.51647 0.53034 Alpha virt. eigenvalues -- 0.53181 0.54843 0.58047 0.60562 0.60758 Alpha virt. eigenvalues -- 0.65084 0.66977 0.67847 0.68782 0.70382 Alpha virt. eigenvalues -- 0.74653 0.76285 0.79370 0.83500 0.84898 Alpha virt. eigenvalues -- 0.86695 0.87552 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93339 0.95925 0.96569 0.99383 1.10447 Alpha virt. eigenvalues -- 1.17503 1.18906 1.30461 1.30959 1.33674 Alpha virt. eigenvalues -- 1.37829 1.47354 1.48768 1.60926 1.62171 Alpha virt. eigenvalues -- 1.67719 1.71128 1.75443 1.85541 1.90204 Alpha virt. eigenvalues -- 1.91170 1.94113 1.98928 1.99922 2.01708 Alpha virt. eigenvalues -- 2.08912 2.13624 2.20153 2.23353 2.25379 Alpha virt. eigenvalues -- 2.34889 2.35734 2.41829 2.46361 2.51940 Alpha virt. eigenvalues -- 2.59872 2.61715 2.78462 2.78807 2.85135 Alpha virt. eigenvalues -- 2.93634 4.10562 4.12832 4.18609 4.32153 Alpha virt. eigenvalues -- 4.39384 4.51478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007052 0.368719 0.365374 0.685003 -0.047491 -0.032351 2 H 0.368719 0.574893 -0.043779 -0.035267 0.006120 -0.012404 3 H 0.365374 -0.043779 0.568448 -0.024692 -0.008205 0.004904 4 C 0.685003 -0.035267 -0.024692 4.770338 0.367101 0.388351 5 H -0.047491 0.006120 -0.008205 0.367101 0.610171 -0.056905 6 C -0.032351 -0.012404 0.004904 0.388351 -0.056905 5.054553 7 H 0.000816 0.000154 -0.000207 -0.032401 -0.001955 0.363115 8 H -0.006769 0.007085 0.000054 -0.037931 0.005400 0.367800 9 C -0.001591 0.000191 -0.000103 -0.041024 -0.002108 0.351914 10 H 0.000083 0.000020 0.000005 -0.002063 0.004043 -0.038444 11 H 0.001649 0.000066 -0.000051 0.000499 -0.000168 -0.043985 12 C -0.000045 -0.000008 0.000002 0.003959 0.000030 -0.041024 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 -0.002108 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 -0.001591 15 H 0.000000 0.000000 0.000000 -0.000008 0.000000 0.000191 16 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.000103 7 8 9 10 11 12 1 C 0.000816 -0.006769 -0.001591 0.000083 0.001649 -0.000045 2 H 0.000154 0.007085 0.000191 0.000020 0.000066 -0.000008 3 H -0.000207 0.000054 -0.000103 0.000005 -0.000051 0.000002 4 C -0.032401 -0.037931 -0.041024 -0.002063 0.000499 0.003959 5 H -0.001955 0.005400 -0.002108 0.004043 -0.000168 0.000030 6 C 0.363115 0.367800 0.351914 -0.038444 -0.043985 -0.041024 7 H 0.596246 -0.035500 -0.043985 -0.004588 0.006297 0.000499 8 H -0.035500 0.597679 -0.038444 0.005349 -0.004588 -0.002063 9 C -0.043985 -0.038444 5.054553 0.367800 0.363115 0.388351 10 H -0.004588 0.005349 0.367800 0.597679 -0.035500 -0.037931 11 H 0.006297 -0.004588 0.363115 -0.035500 0.596246 -0.032401 12 C 0.000499 -0.002063 0.388351 -0.037931 -0.032401 4.770338 13 H -0.000168 0.004043 -0.056905 0.005400 -0.001955 0.367101 14 C 0.001649 0.000083 -0.032351 -0.006769 0.000816 0.685003 15 H 0.000066 0.000020 -0.012404 0.007085 0.000154 -0.035267 16 H -0.000051 0.000005 0.004904 0.000054 -0.000207 -0.024692 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 -0.000008 0.000002 5 H 0.000006 0.000000 0.000000 0.000000 6 C -0.002108 -0.001591 0.000191 -0.000103 7 H -0.000168 0.001649 0.000066 -0.000051 8 H 0.004043 0.000083 0.000020 0.000005 9 C -0.056905 -0.032351 -0.012404 0.004904 10 H 0.005400 -0.006769 0.007085 0.000054 11 H -0.001955 0.000816 0.000154 -0.000207 12 C 0.367101 0.685003 -0.035267 -0.024692 13 H 0.610171 -0.047491 0.006120 -0.008205 14 C -0.047491 5.007052 0.368719 0.365374 15 H 0.006120 0.368719 0.574893 -0.043779 16 H -0.008205 0.365374 -0.043779 0.568448 Mulliken charges: 1 1 C -0.340448 2 H 0.134210 3 H 0.138250 4 C -0.041852 5 H 0.123961 6 C -0.301914 7 H 0.150014 8 H 0.137778 9 C -0.301914 10 H 0.137778 11 H 0.150014 12 C -0.041852 13 H 0.123961 14 C -0.340448 15 H 0.134210 16 H 0.138250 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.067987 4 C 0.082109 6 C -0.014122 9 C -0.014122 12 C 0.082109 14 C -0.067987 APT charges: 1 1 C -0.106856 2 H 0.017964 3 H 0.013837 4 C 0.069894 5 H -0.013633 6 C 0.103746 7 H -0.043772 8 H -0.041182 9 C 0.103746 10 H -0.041182 11 H -0.043772 12 C 0.069894 13 H -0.013633 14 C -0.106856 15 H 0.017964 16 H 0.013837 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.075054 4 C 0.056261 6 C 0.018793 9 C 0.018793 12 C 0.056261 14 C -0.075054 Electronic spatial extent (au): = 926.3300 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= -38.3815 YY= -35.7641 ZZ= -40.5726 XY= 0.0844 XZ= 1.1489 YZ= -0.0984 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1421 YY= 2.4753 ZZ= -2.3332 XY= 0.0844 XZ= 1.1489 YZ= -0.0984 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.4854 YYYY= -100.1633 ZZZZ= -84.1758 XXXY= 8.1933 XXXZ= 27.8978 YYYX= 0.5466 YYYZ= -0.9709 ZZZX= -0.2423 ZZZY= -2.0724 XXYY= -187.2969 XXZZ= -215.8098 YYZZ= -33.3333 XXYZ= 1.7575 YYXZ= 0.3380 ZZXY= 0.9010 N-N= 2.114827274257D+02 E-N=-9.649319994802D+02 KE= 2.322230583152D+02 Symmetry AG KE= 1.176806097275D+02 Symmetry AU KE= 1.145424485877D+02 Exact polarizability: 93.124 -8.582 58.947 9.506 -1.135 37.803 Approx polarizability: 117.160 -19.639 87.968 15.877 -4.317 53.955 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 --- -8.0540 -2.9586 0.0006 0.0008 0.0009 1.2275 Low frequencies --- 73.5136 80.5202 120.9931 Diagonal vibrational polarizability: 1.5876961 0.9599798 3.7803087 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 -- 73.5136 80.5202 120.9929 Red. masses -- 2.6975 2.6893 2.4754 Frc consts -- 0.0086 0.0103 0.0214 IR Inten -- 0.0169 0.1204 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.21 0.05 0.18 -0.02 0.13 0.02 -0.10 2 1 -0.10 0.01 0.45 0.19 0.18 0.09 0.23 0.03 -0.26 3 1 -0.07 0.03 0.25 -0.01 0.33 -0.11 0.11 0.07 -0.12 4 6 0.02 0.00 -0.10 -0.05 0.00 -0.04 0.03 -0.04 0.13 5 1 0.06 0.01 -0.32 -0.19 0.01 -0.15 -0.06 -0.04 0.28 6 6 0.04 -0.02 -0.12 0.01 -0.18 0.06 0.06 -0.09 0.10 7 1 0.05 -0.04 -0.13 -0.06 -0.30 0.04 0.19 -0.25 0.00 8 1 0.05 -0.02 -0.10 0.11 -0.18 0.15 0.06 -0.10 0.29 9 6 0.04 -0.02 -0.12 0.01 -0.18 0.06 -0.06 0.09 -0.10 10 1 0.05 -0.02 -0.10 0.11 -0.18 0.15 -0.06 0.10 -0.29 11 1 0.05 -0.04 -0.13 -0.06 -0.30 0.04 -0.19 0.25 0.00 12 6 0.02 0.00 -0.10 -0.05 0.00 -0.04 -0.03 0.04 -0.13 13 1 0.06 0.01 -0.32 -0.19 0.01 -0.15 0.06 0.04 -0.28 14 6 -0.05 0.02 0.21 0.05 0.18 -0.02 -0.13 -0.02 0.10 15 1 -0.10 0.01 0.45 0.19 0.18 0.09 -0.23 -0.03 0.26 16 1 -0.07 0.03 0.25 -0.01 0.33 -0.11 -0.11 -0.07 0.12 4 5 6 AU AG AG Frequencies -- 220.2741 348.8992 394.6225 Red. masses -- 1.7685 2.4934 1.9832 Frc consts -- 0.0506 0.1788 0.1820 IR Inten -- 0.1577 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.03 0.16 -0.01 0.02 -0.08 -0.05 -0.04 2 1 0.17 0.05 -0.27 0.11 -0.01 0.28 -0.38 -0.06 0.01 3 1 -0.08 0.10 0.27 0.21 0.01 -0.18 0.08 -0.29 -0.15 4 6 -0.04 -0.02 0.10 0.17 0.01 -0.04 0.02 0.15 0.02 5 1 -0.17 -0.03 0.41 0.30 0.02 -0.29 0.12 0.15 -0.09 6 6 0.02 -0.04 -0.13 0.07 0.08 0.01 0.06 0.03 0.08 7 1 0.10 0.05 -0.13 0.11 0.22 0.04 0.09 -0.17 0.00 8 1 0.03 -0.03 -0.21 0.06 0.09 -0.15 0.23 0.04 0.24 9 6 0.02 -0.04 -0.13 -0.07 -0.08 -0.01 -0.06 -0.03 -0.08 10 1 0.03 -0.03 -0.21 -0.06 -0.09 0.15 -0.23 -0.04 -0.24 11 1 0.10 0.05 -0.13 -0.11 -0.22 -0.04 -0.09 0.17 0.00 12 6 -0.04 -0.02 0.10 -0.17 -0.01 0.04 -0.02 -0.15 -0.02 13 1 -0.17 -0.03 0.41 -0.30 -0.02 0.29 -0.12 -0.15 0.09 14 6 0.01 0.04 0.03 -0.16 0.01 -0.02 0.08 0.05 0.04 15 1 0.17 0.05 -0.27 -0.11 0.01 -0.28 0.38 0.06 -0.01 16 1 -0.08 0.10 0.27 -0.21 -0.01 0.18 -0.08 0.29 0.15 7 8 9 AU AG AU Frequencies -- 462.2296 625.7511 669.4292 Red. masses -- 1.9618 1.5558 1.4829 Frc consts -- 0.2470 0.3589 0.3915 IR Inten -- 2.9020 0.0000 19.9859 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 0.03 0.18 0.06 -0.01 -0.31 0.14 0.00 -0.28 3 1 0.00 0.26 -0.09 -0.05 -0.09 0.49 -0.13 0.02 0.47 4 6 0.00 -0.13 -0.01 0.08 0.04 -0.11 0.04 -0.01 -0.12 5 1 0.03 -0.13 -0.10 0.03 0.03 0.23 -0.01 -0.02 0.21 6 6 -0.10 0.06 0.00 0.03 -0.01 -0.04 -0.03 0.03 0.05 7 1 -0.06 0.27 0.05 -0.09 -0.18 -0.06 -0.18 -0.13 0.04 8 1 -0.30 0.05 -0.18 0.11 -0.01 0.11 -0.06 0.02 0.20 9 6 -0.10 0.06 0.00 -0.03 0.01 0.04 -0.03 0.03 0.05 10 1 -0.30 0.05 -0.18 -0.11 0.01 -0.11 -0.06 0.02 0.20 11 1 -0.06 0.27 0.05 0.09 0.18 0.06 -0.18 -0.13 0.04 12 6 0.00 -0.13 -0.01 -0.08 -0.04 0.11 0.04 -0.01 -0.12 13 1 0.03 -0.13 -0.10 -0.03 -0.03 -0.23 -0.01 -0.02 0.21 14 6 0.10 0.03 0.02 -0.03 0.01 -0.03 0.01 -0.01 0.02 15 1 0.33 0.03 0.18 -0.06 0.01 0.31 0.14 0.00 -0.28 16 1 0.00 0.26 -0.09 0.05 0.09 -0.49 -0.13 0.02 0.47 10 11 12 AU AU AG Frequencies -- 788.2945 938.3671 938.5054 Red. masses -- 1.2180 2.0209 1.3483 Frc consts -- 0.4460 1.0484 0.6997 IR Inten -- 4.0615 10.7607 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.11 -0.03 0.02 -0.01 0.01 0.11 2 1 0.10 -0.01 0.05 0.32 -0.01 -0.15 0.02 0.02 -0.46 3 1 0.01 0.06 -0.10 -0.25 0.35 -0.26 0.20 -0.09 -0.46 4 6 -0.01 -0.01 0.04 -0.06 -0.06 -0.04 0.02 0.01 -0.02 5 1 0.09 -0.01 0.00 0.04 -0.07 0.02 -0.06 0.01 0.00 6 6 -0.04 0.05 -0.05 0.13 0.06 0.04 -0.01 -0.03 -0.02 7 1 0.16 -0.39 -0.26 0.15 0.07 0.04 -0.02 0.00 -0.01 8 1 -0.05 0.02 0.46 0.17 0.07 0.04 -0.05 -0.03 -0.04 9 6 -0.04 0.05 -0.05 0.13 0.06 0.04 0.01 0.03 0.02 10 1 -0.05 0.02 0.46 0.17 0.07 0.04 0.05 0.03 0.04 11 1 0.16 -0.39 -0.26 0.15 0.07 0.04 0.02 0.00 0.01 12 6 -0.01 -0.01 0.04 -0.06 -0.06 -0.04 -0.02 -0.01 0.02 13 1 0.09 -0.01 0.00 0.04 -0.07 0.02 0.06 -0.01 0.00 14 6 0.02 -0.01 0.00 -0.11 -0.03 0.02 0.01 -0.01 -0.11 15 1 0.10 -0.01 0.05 0.32 -0.01 -0.15 -0.02 -0.02 0.46 16 1 0.01 0.06 -0.10 -0.25 0.35 -0.26 -0.20 0.09 0.46 13 14 15 AU AG AG Frequencies -- 940.0032 941.8529 1002.4979 Red. masses -- 1.4143 1.4229 1.8479 Frc consts -- 0.7363 0.7437 1.0942 IR Inten -- 62.9117 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.12 0.06 0.05 -0.02 0.06 -0.01 0.00 2 1 -0.03 -0.02 0.47 -0.38 0.03 0.07 -0.02 -0.02 0.24 3 1 -0.22 0.10 0.44 0.21 -0.32 0.16 0.14 -0.06 -0.15 4 6 -0.03 -0.02 0.03 0.02 0.02 0.03 0.02 0.04 0.06 5 1 0.02 -0.02 -0.01 -0.23 0.03 -0.07 0.14 0.04 0.21 6 6 0.04 0.02 0.01 0.00 -0.10 -0.04 -0.15 0.03 -0.08 7 1 0.06 0.02 0.01 0.03 0.10 0.01 -0.38 -0.30 -0.11 8 1 0.06 0.02 0.02 -0.19 -0.10 -0.19 -0.03 0.02 0.22 9 6 0.04 0.02 0.01 0.00 0.10 0.04 0.15 -0.03 0.08 10 1 0.06 0.02 0.02 0.19 0.10 0.19 0.03 -0.02 -0.22 11 1 0.06 0.02 0.01 -0.03 -0.10 -0.01 0.38 0.30 0.11 12 6 -0.03 -0.02 0.03 -0.02 -0.02 -0.03 -0.02 -0.04 -0.06 13 1 0.02 -0.02 -0.01 0.23 -0.03 0.07 -0.14 -0.04 -0.21 14 6 0.00 -0.01 -0.12 -0.06 -0.05 0.02 -0.06 0.01 0.00 15 1 -0.03 -0.02 0.47 0.38 -0.03 -0.07 0.02 0.02 -0.24 16 1 -0.22 0.10 0.44 -0.21 0.32 -0.16 -0.14 0.06 0.15 16 17 18 AG AU AG Frequencies -- 1033.6964 1035.8749 1042.7677 Red. masses -- 2.4896 1.0883 1.3229 Frc consts -- 1.5673 0.6880 0.8475 IR Inten -- 0.0000 19.6456 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 0.00 0.01 2 1 -0.02 0.02 -0.27 0.01 0.02 -0.34 -0.10 0.00 0.27 3 1 0.03 -0.10 0.25 -0.03 -0.05 0.24 0.05 0.00 -0.18 4 6 0.02 0.01 -0.02 -0.02 -0.02 0.05 0.02 -0.01 -0.09 5 1 0.04 0.02 -0.22 0.05 0.00 -0.54 -0.20 -0.02 0.55 6 6 -0.15 0.05 0.20 0.01 0.00 0.01 0.00 0.00 0.07 7 1 -0.15 0.15 0.24 0.11 0.05 -0.01 0.03 0.09 0.09 8 1 -0.35 0.04 0.11 -0.08 -0.01 0.03 -0.05 0.01 -0.06 9 6 0.15 -0.05 -0.20 0.01 0.00 0.01 0.00 0.00 -0.07 10 1 0.35 -0.04 -0.11 -0.08 -0.01 0.03 0.05 -0.01 0.06 11 1 0.15 -0.15 -0.24 0.11 0.05 -0.01 -0.03 -0.09 -0.09 12 6 -0.02 -0.01 0.02 -0.02 -0.02 0.05 -0.02 0.01 0.09 13 1 -0.04 -0.02 0.22 0.05 0.00 -0.54 0.20 0.02 -0.55 14 6 -0.03 -0.02 -0.01 0.00 0.01 -0.01 0.01 0.00 -0.01 15 1 0.02 -0.02 0.27 0.01 0.02 -0.34 0.10 0.00 -0.27 16 1 -0.03 0.10 -0.25 -0.03 -0.05 0.24 -0.05 0.00 0.18 19 20 21 AU AG AU Frequencies -- 1068.1521 1203.3488 1251.1486 Red. masses -- 1.3458 2.0964 1.4144 Frc consts -- 0.9047 1.7886 1.3045 IR Inten -- 9.6071 0.0000 0.6508 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.01 -0.05 -0.05 -0.01 -0.04 -0.03 -0.01 2 1 0.29 -0.04 -0.01 0.26 -0.04 0.07 0.14 -0.02 0.02 3 1 -0.13 0.17 0.01 -0.18 0.21 -0.04 -0.13 0.14 0.00 4 6 0.02 0.07 0.04 0.06 0.13 0.02 0.06 0.08 -0.01 5 1 0.40 0.07 -0.09 0.29 0.12 0.07 0.07 0.08 0.07 6 6 -0.06 -0.03 -0.02 -0.02 -0.15 0.01 -0.03 -0.07 0.02 7 1 -0.30 -0.06 0.04 -0.07 0.14 0.12 0.44 0.11 -0.06 8 1 0.27 0.00 -0.12 -0.24 -0.15 -0.27 -0.43 -0.10 -0.04 9 6 -0.06 -0.03 -0.02 0.02 0.15 -0.01 -0.03 -0.07 0.02 10 1 0.27 0.00 -0.12 0.24 0.15 0.27 -0.43 -0.10 -0.04 11 1 -0.30 -0.06 0.04 0.07 -0.14 -0.12 0.44 0.11 -0.06 12 6 0.02 0.07 0.04 -0.06 -0.13 -0.02 0.06 0.08 -0.01 13 1 0.40 0.07 -0.09 -0.29 -0.12 -0.07 0.07 0.08 0.07 14 6 -0.01 -0.05 -0.01 0.05 0.05 0.01 -0.04 -0.03 -0.01 15 1 0.29 -0.04 -0.01 -0.26 0.04 -0.07 0.14 -0.02 0.02 16 1 -0.13 0.17 0.01 0.18 -0.21 0.04 -0.13 0.14 0.00 22 23 24 AU AG AG Frequencies -- 1289.1552 1323.7383 1339.0483 Red. masses -- 1.2799 1.1072 1.2596 Frc consts -- 1.2532 1.1430 1.3307 IR Inten -- 6.4311 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 -0.02 0.03 0.00 -0.01 0.07 0.00 2 1 -0.06 0.02 -0.04 -0.14 0.03 -0.04 -0.25 0.06 -0.07 3 1 0.05 -0.08 0.06 -0.04 0.06 0.00 0.03 -0.02 0.01 4 6 -0.02 -0.03 -0.04 0.02 -0.01 -0.01 -0.02 -0.06 0.00 5 1 0.18 -0.03 0.07 0.26 -0.02 0.10 0.53 -0.08 0.13 6 6 -0.08 0.00 0.04 -0.03 0.02 -0.03 0.01 -0.04 0.02 7 1 0.45 0.04 -0.11 0.45 -0.02 -0.20 -0.17 0.03 0.10 8 1 0.44 0.06 -0.13 -0.36 -0.02 0.16 0.23 -0.01 -0.14 9 6 -0.08 0.00 0.04 0.03 -0.02 0.03 -0.01 0.04 -0.02 10 1 0.44 0.06 -0.13 0.36 0.02 -0.16 -0.23 0.01 0.14 11 1 0.45 0.04 -0.11 -0.45 0.02 0.20 0.17 -0.03 -0.10 12 6 -0.02 -0.03 -0.04 -0.02 0.01 0.01 0.02 0.06 0.00 13 1 0.18 -0.03 0.07 -0.26 0.02 -0.10 -0.53 0.08 -0.13 14 6 0.01 0.03 0.01 0.02 -0.03 0.00 0.01 -0.07 0.00 15 1 -0.06 0.02 -0.04 0.14 -0.03 0.04 0.25 -0.06 0.07 16 1 0.05 -0.08 0.06 0.04 -0.06 0.00 -0.03 0.02 -0.01 25 26 27 AU AG AG Frequencies -- 1343.0586 1383.8735 1473.9057 Red. masses -- 1.2415 1.4071 1.1806 Frc consts -- 1.3195 1.5877 1.5112 IR Inten -- 1.3977 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.01 0.01 -0.01 0.00 -0.01 0.02 0.00 2 1 0.30 -0.07 0.07 0.14 -0.01 0.01 0.39 0.02 0.11 3 1 0.03 -0.06 0.02 0.06 -0.11 0.04 0.22 -0.41 0.05 4 6 -0.01 0.06 -0.01 -0.01 0.02 -0.02 -0.07 0.01 -0.02 5 1 -0.55 0.08 -0.15 0.00 0.02 -0.01 0.17 0.01 0.06 6 6 -0.03 0.02 0.01 -0.13 -0.03 0.02 0.03 -0.01 -0.01 7 1 0.07 0.01 -0.03 0.42 0.00 -0.14 0.01 0.17 0.06 8 1 0.20 0.05 -0.02 0.45 0.03 -0.21 -0.09 -0.02 0.19 9 6 -0.03 0.02 0.01 0.13 0.03 -0.02 -0.03 0.01 0.01 10 1 0.20 0.05 -0.02 -0.45 -0.03 0.21 0.09 0.02 -0.19 11 1 0.07 0.01 -0.03 -0.42 0.00 0.14 -0.01 -0.17 -0.06 12 6 -0.01 0.06 -0.01 0.01 -0.02 0.02 0.07 -0.01 0.02 13 1 -0.55 0.08 -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 0.00 0.01 -0.02 0.00 15 1 0.30 -0.07 0.07 -0.14 0.01 -0.01 -0.39 -0.02 -0.11 16 1 0.03 -0.06 0.02 -0.06 0.11 -0.04 -0.22 0.41 -0.05 28 29 30 AU AG AU Frequencies -- 1476.4562 1508.8469 1523.3882 Red. masses -- 1.1823 1.1106 1.1070 Frc consts -- 1.5185 1.4897 1.5136 IR Inten -- 1.4953 0.0000 5.6263 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 2 1 -0.41 -0.02 -0.11 -0.12 -0.01 -0.02 -0.08 -0.01 -0.01 3 1 -0.23 0.43 -0.05 -0.07 0.13 -0.02 -0.04 0.08 -0.01 4 6 0.07 -0.01 0.02 0.02 0.00 0.00 0.01 0.00 0.00 5 1 -0.20 -0.01 -0.06 -0.05 0.00 0.00 -0.02 0.00 0.02 6 6 -0.03 0.01 0.01 -0.03 -0.04 -0.04 -0.02 -0.04 -0.05 7 1 -0.01 -0.11 -0.04 0.02 0.46 0.13 0.00 0.47 0.13 8 1 0.08 0.02 -0.10 0.20 -0.03 0.44 0.16 -0.03 0.46 9 6 -0.03 0.01 0.01 0.03 0.04 0.04 -0.02 -0.04 -0.05 10 1 0.08 0.02 -0.10 -0.20 0.03 -0.44 0.16 -0.03 0.46 11 1 -0.01 -0.11 -0.04 -0.02 -0.46 -0.13 0.00 0.47 0.13 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 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 15 1 -0.41 -0.02 -0.11 0.12 0.01 0.02 -0.08 -0.01 -0.01 16 1 -0.23 0.43 -0.05 0.07 -0.13 0.02 -0.04 0.08 -0.01 31 32 33 AG AU AG Frequencies -- 1731.2309 1734.4734 3021.2333 Red. masses -- 4.4489 4.4989 1.0618 Frc consts -- 7.8562 7.9742 5.7101 IR Inten -- 0.0000 18.1427 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.12 0.06 -0.22 0.12 -0.06 0.00 0.00 0.00 2 1 -0.31 -0.17 -0.09 0.30 0.17 0.08 0.00 -0.01 0.00 3 1 0.02 0.32 0.02 -0.03 -0.32 -0.02 0.00 0.00 0.00 4 6 -0.26 0.11 -0.07 0.27 -0.11 0.07 0.00 0.00 0.00 5 1 0.25 0.13 0.07 -0.26 -0.12 -0.07 0.00 0.02 0.00 6 6 0.04 -0.01 0.01 -0.05 0.01 -0.01 -0.01 -0.01 -0.05 7 1 0.10 0.03 0.00 -0.07 -0.03 -0.01 0.18 -0.20 0.56 8 1 -0.11 -0.01 -0.02 0.13 0.02 0.02 -0.04 0.32 0.00 9 6 -0.04 0.01 -0.01 -0.05 0.01 -0.01 0.01 0.01 0.05 10 1 0.11 0.01 0.02 0.13 0.02 0.02 0.04 -0.32 0.00 11 1 -0.10 -0.03 0.00 -0.07 -0.03 -0.01 -0.18 0.20 -0.56 12 6 0.26 -0.11 0.07 0.27 -0.11 0.07 0.00 0.00 0.00 13 1 -0.25 -0.13 -0.07 -0.26 -0.12 -0.07 0.00 -0.02 0.00 14 6 -0.22 0.12 -0.06 -0.22 0.12 -0.06 0.00 0.00 0.00 15 1 0.31 0.17 0.09 0.30 0.17 0.08 0.00 0.01 0.00 16 1 -0.02 -0.32 -0.02 -0.03 -0.32 -0.02 0.00 0.00 0.00 34 35 36 AU AG AU Frequencies -- 3030.7785 3059.6739 3079.7224 Red. masses -- 1.0612 1.0984 1.1026 Frc consts -- 5.7432 6.0584 6.1617 IR Inten -- 53.5157 0.0000 35.7448 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 0.00 6 6 -0.01 -0.02 -0.05 -0.01 0.06 -0.02 0.01 -0.06 0.03 7 1 0.17 -0.19 0.53 0.09 -0.09 0.29 -0.11 0.11 -0.34 8 1 -0.04 0.38 0.01 0.06 -0.62 -0.03 -0.06 0.58 0.03 9 6 -0.01 -0.02 -0.05 0.01 -0.06 0.02 0.01 -0.06 0.03 10 1 -0.04 0.38 0.01 -0.06 0.62 0.03 -0.06 0.58 0.03 11 1 0.17 -0.19 0.53 -0.09 0.09 -0.29 -0.11 0.11 -0.34 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 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 37 38 39 AG AU AU Frequencies -- 3134.9320 3136.0207 3154.8367 Red. masses -- 1.0835 1.0835 1.0661 Frc consts -- 6.2739 6.2782 6.2520 IR Inten -- 0.0000 56.1523 14.7779 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 0.55 0.01 3 1 -0.14 -0.08 -0.04 -0.14 -0.08 -0.04 -0.34 -0.20 -0.10 4 6 0.00 -0.06 0.00 0.00 -0.06 0.00 -0.01 0.02 0.00 5 1 0.01 0.68 0.02 0.01 0.67 0.02 0.00 -0.16 0.00 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.01 0.01 -0.03 -0.02 0.01 -0.05 0.01 0.00 0.01 8 1 0.00 0.04 0.00 -0.01 0.10 0.01 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 -0.04 0.00 -0.01 0.10 0.01 0.00 -0.01 0.00 11 1 0.01 -0.01 0.03 -0.02 0.01 -0.05 0.01 0.00 0.01 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 -0.02 0.01 0.67 0.02 0.00 -0.16 0.00 14 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.03 0.01 15 1 0.00 -0.09 0.00 0.00 0.09 0.00 -0.01 0.55 0.01 16 1 0.14 0.08 0.04 -0.14 -0.08 -0.04 -0.34 -0.20 -0.10 40 41 42 AG AG AU Frequencies -- 3155.0933 3233.1533 3233.1806 Red. masses -- 1.0664 1.1155 1.1155 Frc consts -- 6.2546 6.8703 6.8705 IR Inten -- 0.0000 0.0000 45.4252 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 -0.01 -0.04 -0.06 -0.01 0.04 0.06 0.01 2 1 0.01 -0.55 -0.01 -0.02 0.43 0.01 0.02 -0.43 -0.01 3 1 0.34 0.20 0.10 0.47 0.26 0.13 -0.47 -0.26 -0.13 4 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.00 0.17 0.00 0.00 0.08 0.00 0.00 -0.08 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 13 1 0.00 -0.17 0.00 0.00 -0.08 0.00 0.00 -0.08 0.00 14 6 0.03 -0.03 0.01 0.04 0.06 0.01 0.04 0.06 0.01 15 1 -0.01 0.55 0.01 0.02 -0.43 -0.01 0.02 -0.43 -0.01 16 1 -0.34 -0.20 -0.10 -0.47 -0.26 -0.13 -0.47 -0.26 -0.13 ------------------- - 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 -- 110.861611352.207231373.20527 X 0.99999 0.00046 0.00535 Y -0.00014 0.99813 -0.06109 Z -0.00537 0.06109 0.99812 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.78128 0.06405 0.06307 Rotational constants (GHZ): 16.27923 1.33466 1.31425 Zero-point vibrational energy 374111.4 (Joules/Mol) 89.41477 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.77 115.85 174.08 316.92 501.99 (Kelvin) 567.77 665.04 900.32 963.16 1134.18 1350.10 1350.30 1352.45 1355.11 1442.37 1487.26 1490.39 1500.31 1536.83 1731.35 1800.12 1854.80 1904.56 1926.59 1932.36 1991.08 2120.62 2124.29 2170.89 2191.81 2490.85 2495.52 4346.88 4360.61 4402.18 4431.03 4510.46 4512.03 4539.10 4539.47 4651.78 4651.82 Zero-point correction= 0.142492 (Hartree/Particle) Thermal correction to Energy= 0.149841 Thermal correction to Enthalpy= 0.150786 Thermal correction to Gibbs Free Energy= 0.110902 Sum of electronic and zero-point Energies= -234.469219 Sum of electronic and thermal Energies= -234.461869 Sum of electronic and thermal Enthalpies= -234.460925 Sum of electronic and thermal Free Energies= -234.500809 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 94.027 25.459 83.943 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.823 Vibrational 92.249 19.498 17.990 Vibration 1 0.599 1.966 4.057 Vibration 2 0.600 1.962 3.878 Vibration 3 0.609 1.932 3.084 Vibration 4 0.647 1.810 1.957 Vibration 5 0.726 1.578 1.171 Vibration 6 0.762 1.482 0.983 Vibration 7 0.820 1.334 0.760 Q Log10(Q) Ln(Q) Total Bot 0.974634D-51 -51.011159 -117.457533 Total V=0 0.339035D+15 14.530245 33.457125 Vib (Bot) 0.205314D-63 -63.687582 -146.646077 Vib (Bot) 1 0.280414D+01 0.447799 1.031096 Vib (Bot) 2 0.255746D+01 0.407808 0.939014 Vib (Bot) 3 0.168861D+01 0.227530 0.523908 Vib (Bot) 4 0.897886D+00 -0.046779 -0.107712 Vib (Bot) 5 0.529182D+00 -0.276395 -0.636423 Vib (Bot) 6 0.453434D+00 -0.343486 -0.790906 Vib (Bot) 7 0.367294D+00 -0.434986 -1.001593 Vib (V=0) 0.714202D+02 1.853821 4.268580 Vib (V=0) 1 0.334837D+01 0.524833 1.208472 Vib (V=0) 2 0.310588D+01 0.492184 1.133296 Vib (V=0) 3 0.226108D+01 0.354317 0.815844 Vib (V=0) 4 0.152772D+01 0.184043 0.423774 Vib (V=0) 5 0.122803D+01 0.089210 0.205415 Vib (V=0) 6 0.117498D+01 0.070032 0.161254 Vib (V=0) 7 0.112041D+01 0.049376 0.113692 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.162415D+06 5.210626 11.997911 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013123 0.000014209 0.000008982 2 1 0.000002664 -0.000004379 -0.000004941 3 1 0.000008380 -0.000005814 -0.000004476 4 6 0.000017630 -0.000005804 0.000029554 5 1 -0.000007976 0.000003154 -0.000010345 6 6 -0.000011375 -0.000012817 -0.000034239 7 1 -0.000007031 -0.000000199 0.000002640 8 1 0.000002023 0.000005077 0.000006121 9 6 0.000011375 0.000012817 0.000034239 10 1 -0.000002023 -0.000005077 -0.000006121 11 1 0.000007031 0.000000199 -0.000002640 12 6 -0.000017630 0.000005804 -0.000029554 13 1 0.000007976 -0.000003154 0.000010345 14 6 0.000013123 -0.000014209 -0.000008982 15 1 -0.000002664 0.000004379 0.000004941 16 1 -0.000008380 0.000005814 0.000004476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034239 RMS 0.000012278 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 --- 0.00052 0.00068 0.00134 0.00353 0.01124 Eigenvalues --- 0.01252 0.01452 0.02848 0.02994 0.03448 Eigenvalues --- 0.04587 0.04840 0.06022 0.06192 0.06666 Eigenvalues --- 0.07626 0.08233 0.08784 0.08862 0.11713 Eigenvalues --- 0.13025 0.14215 0.15230 0.17126 0.17254 Eigenvalues --- 0.20254 0.21388 0.24097 0.30962 0.43229 Eigenvalues --- 0.51000 0.58303 0.58572 0.69750 0.74469 Eigenvalues --- 0.81585 0.82326 0.84094 0.95157 0.96735 Eigenvalues --- 1.48133 1.48153 Angle between quadratic step and forces= 64.63 degrees. ClnCor: largest displacement from symmetrization is 1.12D-11 for atom 15. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. TrRot= 0.000000 0.000000 0.000000 0.000002 -0.000007 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 5.66630 -0.00001 0.00000 -0.00010 -0.00010 5.66619 Y1 -0.42579 0.00001 0.00000 0.00003 0.00005 -0.42574 Z1 0.25484 0.00001 0.00000 0.00014 0.00018 0.25502 X2 5.72995 0.00000 0.00000 -0.00018 -0.00018 5.72977 Y2 -2.48148 0.00000 0.00000 0.00001 0.00003 -2.48145 Z2 0.21953 0.00000 0.00000 0.00000 0.00004 0.21957 X3 7.41469 0.00001 0.00000 0.00007 0.00006 7.41474 Y3 0.53619 -0.00001 0.00000 -0.00017 -0.00015 0.53604 Z3 0.74060 0.00000 0.00000 -0.00004 0.00002 0.74062 X4 3.55502 0.00002 0.00000 -0.00005 -0.00005 3.55497 Y4 0.84150 -0.00001 0.00000 0.00005 0.00006 0.84156 Z4 -0.28057 0.00003 0.00000 0.00006 0.00008 -0.28049 X5 3.58365 -0.00001 0.00000 -0.00015 -0.00015 3.58350 Y5 2.90366 0.00000 0.00000 0.00007 0.00008 2.90374 Z5 -0.21715 -0.00001 0.00000 -0.00028 -0.00025 -0.21740 X6 1.05738 -0.00001 0.00000 -0.00006 -0.00005 1.05733 Y6 -0.33739 -0.00001 0.00000 0.00003 0.00003 -0.33736 Z6 -0.95283 -0.00003 0.00000 -0.00010 -0.00009 -0.95293 X7 0.46165 -0.00001 0.00000 -0.00021 -0.00019 0.46146 Y7 0.30439 0.00000 0.00000 0.00012 0.00012 0.30451 Z7 -2.83750 0.00000 0.00000 -0.00001 0.00000 -2.83750 X8 1.26263 0.00000 0.00000 -0.00001 0.00000 1.26263 Y8 -2.39907 0.00001 0.00000 0.00005 0.00005 -2.39902 Z8 -1.06416 0.00001 0.00000 -0.00007 -0.00006 -1.06422 X9 -1.05738 0.00001 0.00000 0.00006 0.00005 -1.05733 Y9 0.33739 0.00001 0.00000 -0.00003 -0.00003 0.33736 Z9 0.95283 0.00003 0.00000 0.00010 0.00009 0.95293 X10 -1.26263 0.00000 0.00000 0.00001 0.00000 -1.26263 Y10 2.39907 -0.00001 0.00000 -0.00005 -0.00005 2.39902 Z10 1.06416 -0.00001 0.00000 0.00007 0.00006 1.06422 X11 -0.46165 0.00001 0.00000 0.00021 0.00019 -0.46146 Y11 -0.30439 0.00000 0.00000 -0.00012 -0.00012 -0.30451 Z11 2.83750 0.00000 0.00000 0.00001 0.00000 2.83750 X12 -3.55502 -0.00002 0.00000 0.00005 0.00005 -3.55497 Y12 -0.84150 0.00001 0.00000 -0.00005 -0.00006 -0.84156 Z12 0.28057 -0.00003 0.00000 -0.00006 -0.00008 0.28049 X13 -3.58365 0.00001 0.00000 0.00015 0.00015 -3.58350 Y13 -2.90366 0.00000 0.00000 -0.00007 -0.00008 -2.90374 Z13 0.21715 0.00001 0.00000 0.00028 0.00025 0.21740 X14 -5.66630 0.00001 0.00000 0.00010 0.00010 -5.66619 Y14 0.42579 -0.00001 0.00000 -0.00003 -0.00005 0.42574 Z14 -0.25484 -0.00001 0.00000 -0.00014 -0.00018 -0.25502 X15 -5.72995 0.00000 0.00000 0.00018 0.00018 -5.72977 Y15 2.48148 0.00000 0.00000 -0.00001 -0.00003 2.48145 Z15 -0.21953 0.00000 0.00000 0.00000 -0.00004 -0.21957 X16 -7.41469 -0.00001 0.00000 -0.00007 -0.00006 -7.41474 Y16 -0.53619 0.00001 0.00000 0.00017 0.00015 -0.53604 Z16 -0.74060 0.00000 0.00000 0.00004 -0.00002 -0.74062 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000251 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-1.392869D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-291|Freq|RB3LYP|6-31G(d)|C6H10|PM3412|20-Ja n-2015|0||# freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultraf ine||anti2 frequency||0,1|C,2.998476,-0.225317,0.134856|H,3.032158,-1. 313142,0.116171|H,3.923683,0.28374,0.391909|C,1.881236,0.445301,-0.148 472|H,1.896386,1.536549,-0.11491|C,0.559542,-0.178538,-0.504218|H,0.24 4295,0.161078,-1.501541|H,0.668154,-1.269534,-0.563127|C,-0.559542,0.1 78538,0.504218|H,-0.668154,1.269534,0.563127|H,-0.244295,-0.161078,1.5 01541|C,-1.881236,-0.445301,0.148472|H,-1.896386,-1.536549,0.11491|C,- 2.998476,0.225317,-0.134856|H,-3.032158,1.313142,-0.116171|H,-3.923683 ,-0.28374,-0.391909||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.61171 06|RMSD=4.939e-009|RMSF=1.228e-005|ZeroPoint=0.1424915|Thermal=0.14984 14|Dipole=0.,0.,0.|DipoleDeriv=-0.1427782,0.0567411,0.0687434,0.019172 8,0.1028669,0.0335438,0.0469309,0.0225999,-0.2806563,0.0476818,-0.0328 27,-0.0236033,0.0145962,-0.1140562,-0.004073,-0.0179936,-0.0140437,0.1 202677,-0.0926131,-0.0461099,-0.0546821,-0.0670984,0.0075601,-0.022877 1,-0.0790271,-0.0142429,0.1265639,0.2087325,-0.0207735,0.0979171,0.147 2287,0.1397622,0.0023469,0.1998622,0.0042046,-0.1388132,0.0040895,0.01 23474,-0.0238201,-0.0236678,-0.1413611,-0.0075879,-0.0441196,-0.012611 2,0.0963739,0.0177752,-0.0076262,-0.015129,-0.0657921,0.1219897,-0.018 2138,-0.07419,-0.0238717,0.1714745,-0.0420035,0.0186873,-0.0645436,-0. 0204258,0.0367729,0.0545661,-0.0434554,0.0390552,-0.1260844,-0.0008843 ,0.0195609,0.0151177,-0.0040136,-0.1535345,-0.0377051,0.0119925,-0.001 0903,0.0308738,0.0177752,-0.0076262,-0.015129,-0.065792,0.1219897,-0.0 182138,-0.0741899,-0.0238717,0.1714745,-0.0008843,0.0195609,0.0151177, -0.0040136,-0.1535344,-0.0377051,0.0119925,-0.0010902,0.0308738,-0.042 0035,0.0186873,-0.0645437,-0.0204258,0.0367729,0.0545661,-0.0434554,0. 0390552,-0.1260844,0.2087326,-0.0207736,0.0979171,0.1472287,0.1397622, 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Job cpu time: 0 days 0 hours 1 minutes 41.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 20 15:26:49 2015.