Entering Link 1 = C:\G09W\l1.exe PID= 3368. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 15-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlabsmod3\Cope_Rearrangement\Boat_TS\BOAT_TS_DFT_6_31G_FREQ.chk --------------------------------- # freq rb3lyp/6-31g(d) scrf=check --------------------------------- 1/10=4,30=1,38=1,40=1/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,70=2,71=2,74=-5,116=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; --------------------------- Boat TS DFT 6-31G frequency --------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.10339 1.22013 0.17702 C -1.4285 0. -0.41177 C -1.10339 -1.22013 0.177 C 1.10339 -1.22013 0.177 C 1.4285 0. -0.41177 C 1.10339 1.22013 0.17702 H -1.32853 2.14705 -0.34419 H -1.615 0.00001 -1.48684 H 1.615 0.00001 -1.48684 H 1.113 1.30019 1.26087 H 1.32853 2.14705 -0.34419 H -1.113 1.30019 1.26087 H -1.32853 -2.14705 -0.34421 H -1.113 -1.3002 1.26085 H 1.113 -1.3002 1.26085 H 1.32853 -2.14705 -0.34421 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 -1.103394 1.220130 0.177017 2 6 0 -1.428502 0.000002 -0.411769 3 6 0 -1.103393 -1.220132 0.177004 4 6 0 1.103394 -1.220132 0.177004 5 6 0 1.428502 0.000002 -0.411769 6 6 0 1.103393 1.220130 0.177017 7 1 0 -1.328527 2.147053 -0.344185 8 1 0 -1.614999 0.000008 -1.486838 9 1 0 1.614999 0.000008 -1.486838 10 1 0 1.112998 1.300186 1.260866 11 1 0 1.328527 2.147053 -0.344185 12 1 0 -1.112998 1.300186 1.260865 13 1 0 -1.328527 -2.147050 -0.344208 14 1 0 -1.112998 -1.300200 1.260852 15 1 0 1.112998 -1.300200 1.260852 16 1 0 1.328527 -2.147050 -0.344208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393225 0.000000 3 C 2.440262 1.393225 0.000000 4 C 3.290105 2.871564 2.206787 0.000000 5 C 2.871564 2.857004 2.871563 1.393225 0.000000 6 C 2.206787 2.871563 3.290104 2.440262 1.393225 7 H 1.086979 2.150440 3.414712 4.186145 3.495083 8 H 2.125759 1.091125 2.125759 3.412737 3.227797 9 H 3.412737 3.227797 3.412736 2.125759 1.091125 10 H 2.468508 3.308687 3.526918 2.743511 2.141898 11 H 2.654256 3.495083 4.186145 3.414712 2.150440 12 H 1.086843 2.141898 2.743510 3.526918 3.308686 13 H 3.414713 2.150440 1.086979 2.654257 3.495083 14 H 2.743511 2.141898 1.086844 2.468508 3.308687 15 H 3.526919 3.308687 2.468507 1.086844 2.141898 16 H 4.186146 3.495083 2.654256 1.086979 2.150440 6 7 8 9 10 6 C 0.000000 7 H 2.654256 0.000000 8 H 3.412736 2.448984 0.000000 9 H 2.125759 3.818351 3.229998 0.000000 10 H 1.086844 3.042107 4.084398 3.080965 0.000000 11 H 1.086979 2.657054 3.818351 2.448984 1.827519 12 H 2.468507 1.827518 3.080964 4.084397 2.225996 13 H 4.186145 4.294103 2.448985 3.818351 4.518932 14 H 3.526918 3.808694 3.080965 4.084398 3.423020 15 H 2.743511 4.518931 4.084398 3.080965 2.600386 16 H 3.414713 5.049679 3.818351 2.448985 3.808694 11 12 13 14 15 11 H 0.000000 12 H 3.042107 0.000000 13 H 5.049679 3.808694 0.000000 14 H 4.518931 2.600386 1.827519 0.000000 15 H 3.808694 3.423020 3.042107 2.225996 0.000000 16 H 4.294103 4.518931 2.657054 3.042107 1.827519 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 1.103396 -1.220129 0.177017 2 6 0 1.428502 0.000000 -0.411769 3 6 0 1.103391 1.220133 0.177004 4 6 0 -1.103396 1.220130 0.177004 5 6 0 -1.428502 -0.000004 -0.411769 6 6 0 -1.103391 -1.220132 0.177017 7 1 0 1.328530 -2.147051 -0.344185 8 1 0 1.614999 -0.000006 -1.486838 9 1 0 -1.614999 -0.000010 -1.486838 10 1 0 -1.112996 -1.300188 1.260866 11 1 0 -1.328524 -2.147055 -0.344185 12 1 0 1.113000 -1.300185 1.260865 13 1 0 1.328524 2.147052 -0.344208 14 1 0 1.112996 1.300201 1.260852 15 1 0 -1.113000 1.300198 1.260852 16 1 0 -1.328530 2.147048 -0.344208 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422301 3.5667964 2.2802096 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.1429903189 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=19758019. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543093073 A.U. after 12 cycles Convg = 0.3852D-08 -V/T = 2.0102 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=19463113. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D+02 8.40D+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= 1.35D+01 7.97D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.14D-01 7.94D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.18D-04 2.92D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 7.77D-08 6.28D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.11D-11 1.78D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 2.08D-14 4.17D-08. Inverted reduced A of dimension 265 with in-core refinement. Isotropic polarizability for W= 0.000000 69.67 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -10.18443 -10.18443 -10.18442 -10.18442 -10.17265 Alpha occ. eigenvalues -- -10.17263 -0.79548 -0.75758 -0.68437 -0.63889 Alpha occ. eigenvalues -- -0.56259 -0.52546 -0.47615 -0.44914 -0.43519 Alpha occ. eigenvalues -- -0.39885 -0.37907 -0.36755 -0.35435 -0.34036 Alpha occ. eigenvalues -- -0.33399 -0.22863 -0.21277 Alpha virt. eigenvalues -- 0.00178 0.00838 0.09662 0.11580 0.12929 Alpha virt. eigenvalues -- 0.13494 0.14031 0.17729 0.18743 0.19106 Alpha virt. eigenvalues -- 0.19579 0.23225 0.23468 0.26876 0.32844 Alpha virt. eigenvalues -- 0.36268 0.40852 0.48513 0.49956 0.54637 Alpha virt. eigenvalues -- 0.55114 0.55847 0.58264 0.60938 0.62011 Alpha virt. eigenvalues -- 0.64531 0.64807 0.67153 0.70482 0.72808 Alpha virt. eigenvalues -- 0.78202 0.79566 0.83968 0.85407 0.87104 Alpha virt. eigenvalues -- 0.87697 0.88169 0.89975 0.91140 0.92632 Alpha virt. eigenvalues -- 0.94169 0.95473 0.98042 1.01388 1.09297 Alpha virt. eigenvalues -- 1.13655 1.21504 1.21868 1.27792 1.42534 Alpha virt. eigenvalues -- 1.52999 1.53103 1.53246 1.60697 1.64510 Alpha virt. eigenvalues -- 1.73586 1.78199 1.81251 1.86671 1.89387 Alpha virt. eigenvalues -- 1.96340 2.01946 2.05460 2.05804 2.06400 Alpha virt. eigenvalues -- 2.07093 2.13695 2.17973 2.25903 2.25987 Alpha virt. eigenvalues -- 2.30129 2.31340 2.35459 2.50916 2.51910 Alpha virt. eigenvalues -- 2.56669 2.58139 2.76024 2.81149 2.85096 Alpha virt. eigenvalues -- 2.89335 4.11765 4.27093 4.29064 4.38717 Alpha virt. eigenvalues -- 4.42738 4.53558 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092598 0.566547 -0.042818 -0.021187 -0.023305 0.107702 2 C 0.566547 4.723753 0.566547 -0.023305 -0.041554 -0.023305 3 C -0.042818 0.566547 5.092599 0.107702 -0.023305 -0.021187 4 C -0.021187 -0.023305 0.107702 5.092598 0.566547 -0.042818 5 C -0.023305 -0.041554 -0.023305 0.566547 4.723753 0.566547 6 C 0.107702 -0.023305 -0.021187 -0.042818 0.566547 5.092599 7 H 0.364836 -0.025870 0.005212 0.000207 0.000374 -0.007180 8 H -0.054237 0.377110 -0.054237 0.000339 -0.001128 0.000339 9 H 0.000339 -0.001128 0.000339 -0.054237 0.377110 -0.054237 10 H -0.013106 -0.001341 0.001182 -0.008937 -0.035404 0.370465 11 H -0.007180 0.000374 0.000207 0.005212 -0.025870 0.364836 12 H 0.370465 -0.035404 -0.008937 0.001182 -0.001341 -0.013106 13 H 0.005212 -0.025870 0.364836 -0.007180 0.000374 0.000207 14 H -0.008937 -0.035404 0.370465 -0.013106 -0.001341 0.001182 15 H 0.001182 -0.001341 -0.013106 0.370465 -0.035404 -0.008937 16 H 0.000207 0.000374 -0.007180 0.364836 -0.025870 0.005212 7 8 9 10 11 12 1 C 0.364836 -0.054237 0.000339 -0.013106 -0.007180 0.370465 2 C -0.025870 0.377110 -0.001128 -0.001341 0.000374 -0.035404 3 C 0.005212 -0.054237 0.000339 0.001182 0.000207 -0.008937 4 C 0.000207 0.000339 -0.054237 -0.008937 0.005212 0.001182 5 C 0.000374 -0.001128 0.377110 -0.035404 -0.025870 -0.001341 6 C -0.007180 0.000339 -0.054237 0.370465 0.364836 -0.013106 7 H 0.567529 -0.007039 0.000054 0.000861 -0.001470 -0.041538 8 H -0.007039 0.617637 -0.000315 -0.000051 0.000054 0.005751 9 H 0.000054 -0.000315 0.617636 0.005751 -0.007039 -0.000051 10 H 0.000861 -0.000051 0.005751 0.575628 -0.041538 -0.003858 11 H -0.001470 0.000054 -0.007039 -0.041538 0.567529 0.000861 12 H -0.041538 0.005751 -0.000051 -0.003858 0.000861 0.575628 13 H -0.000208 -0.007039 0.000054 -0.000008 -0.000002 -0.000054 14 H -0.000054 0.005751 -0.000051 -0.000173 -0.000008 0.005001 15 H -0.000008 -0.000051 0.005751 0.005001 -0.000054 -0.000173 16 H -0.000002 0.000054 -0.007039 -0.000054 -0.000208 -0.000008 13 14 15 16 1 C 0.005212 -0.008937 0.001182 0.000207 2 C -0.025870 -0.035404 -0.001341 0.000374 3 C 0.364836 0.370465 -0.013106 -0.007180 4 C -0.007180 -0.013106 0.370465 0.364836 5 C 0.000374 -0.001341 -0.035404 -0.025870 6 C 0.000207 0.001182 -0.008937 0.005212 7 H -0.000208 -0.000054 -0.000008 -0.000002 8 H -0.007039 0.005751 -0.000051 0.000054 9 H 0.000054 -0.000051 0.005751 -0.007039 10 H -0.000008 -0.000173 0.005001 -0.000054 11 H -0.000002 -0.000008 -0.000054 -0.000208 12 H -0.000054 0.005001 -0.000173 -0.000008 13 H 0.567530 -0.041538 0.000861 -0.001470 14 H -0.041538 0.575628 -0.003858 0.000861 15 H 0.000861 -0.003858 0.575628 -0.041538 16 H -0.001470 0.000861 -0.041538 0.567529 Mulliken atomic charges: 1 1 C -0.338317 2 C -0.020185 3 C -0.338317 4 C -0.338317 5 C -0.020185 6 C -0.338317 7 H 0.144296 8 H 0.117062 9 H 0.117062 10 H 0.145582 11 H 0.144296 12 H 0.145582 13 H 0.144296 14 H 0.145582 15 H 0.145582 16 H 0.144296 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048439 2 C 0.096877 3 C -0.048439 4 C -0.048439 5 C 0.096878 6 C -0.048439 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.081433 2 C -0.122056 3 C 0.081434 4 C 0.081433 5 C -0.122056 6 C 0.081433 7 H -0.008569 8 H 0.004153 9 H 0.004153 10 H -0.013913 11 H -0.008569 12 H -0.013913 13 H -0.008569 14 H -0.013913 15 H -0.013913 16 H -0.008569 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.058951 2 C -0.117903 3 C 0.058951 4 C 0.058952 5 C -0.117903 6 C 0.058951 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 605.5598 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0613 Tot= 0.0613 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4836 YY= -35.5688 ZZ= -35.6114 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5957 YY= 2.3191 ZZ= 2.2765 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2142 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5303 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.5456 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -436.1690 YYYY= -319.1204 ZZZZ= -94.8286 XXXY= -0.0001 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0006 ZZZX= 0.0000 ZZZY= 0.0006 XXYY= -119.4802 XXZZ= -79.0200 YYZZ= -70.2656 XXYZ= 0.0002 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.251429903189D+02 E-N=-9.924334366272D+02 KE= 2.321694546577D+02 Exact polarizability: 72.807 0.000 80.966 0.000 0.000 55.244 Approx polarizability: 124.896 0.000 140.161 0.000 0.000 81.665 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 --- -530.2958 -9.0758 -0.0008 0.0004 0.0005 15.4395 Low frequencies --- 17.6120 135.5701 261.6492 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -530.2958 135.5140 261.6492 Red. masses -- 9.1571 2.2437 6.7693 Frc consts -- 1.5172 0.0243 0.2730 IR Inten -- 0.3358 0.0000 0.2873 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.03 -0.01 -0.01 0.04 0.16 0.35 -0.01 0.01 2 6 0.00 -0.06 0.00 0.00 -0.04 0.00 0.14 0.00 -0.03 3 6 -0.43 0.03 0.01 0.01 0.04 -0.16 0.35 0.01 0.01 4 6 0.43 0.03 0.01 0.01 -0.04 0.16 -0.35 0.01 0.01 5 6 0.00 -0.06 0.00 0.00 0.04 0.00 -0.14 0.00 -0.03 6 6 -0.43 0.03 -0.01 -0.01 -0.04 -0.16 -0.35 -0.01 0.01 7 1 0.20 -0.01 -0.02 0.04 -0.04 0.33 0.28 -0.02 0.01 8 1 0.00 -0.02 0.00 0.00 -0.19 0.00 0.20 0.00 -0.01 9 1 0.00 -0.02 0.00 0.00 0.19 0.00 -0.20 0.00 -0.01 10 1 0.15 0.03 -0.02 -0.11 -0.22 -0.17 -0.14 0.02 0.01 11 1 -0.20 -0.01 -0.02 0.04 0.04 -0.33 -0.28 -0.02 0.01 12 1 -0.15 0.03 -0.02 -0.11 0.22 0.17 0.14 0.02 0.01 13 1 -0.20 -0.01 0.02 -0.04 -0.04 -0.33 0.28 0.02 0.01 14 1 0.15 0.03 0.02 0.11 0.22 -0.17 0.14 -0.02 0.01 15 1 -0.15 0.03 0.02 0.11 -0.22 0.17 -0.14 -0.02 0.01 16 1 0.20 -0.01 0.02 -0.04 0.04 0.33 -0.28 0.02 0.01 4 5 6 A A A Frequencies -- 339.2736 384.8378 401.5738 Red. masses -- 4.4912 2.0933 1.7250 Frc consts -- 0.3046 0.1827 0.1639 IR Inten -- 0.0000 6.2760 2.0063 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 -0.05 0.07 0.00 0.09 0.01 -0.09 -0.03 2 6 0.00 0.13 0.00 -0.15 0.00 -0.01 -0.03 0.00 0.12 3 6 0.21 0.16 0.05 0.07 0.00 0.09 0.01 0.09 -0.03 4 6 0.21 -0.16 -0.05 0.07 0.00 -0.09 0.01 -0.09 0.03 5 6 0.00 -0.13 0.00 -0.15 0.00 0.01 -0.03 0.00 -0.12 6 6 -0.21 -0.16 0.05 0.07 0.00 -0.09 0.01 0.09 0.03 7 1 -0.24 0.15 -0.04 0.02 0.00 0.08 -0.02 0.04 -0.28 8 1 0.00 0.17 0.00 -0.53 0.00 -0.08 -0.11 0.00 0.10 9 1 0.00 -0.17 0.00 -0.53 0.00 0.08 -0.11 0.00 -0.10 10 1 -0.21 -0.16 0.05 0.25 -0.05 -0.09 0.08 0.37 0.05 11 1 -0.24 -0.15 0.04 0.02 0.00 -0.08 -0.02 -0.04 0.28 12 1 -0.21 0.16 -0.05 0.25 0.05 0.09 0.08 -0.37 -0.05 13 1 0.24 0.15 0.04 0.02 0.00 0.08 -0.02 -0.04 -0.28 14 1 0.21 0.16 0.05 0.25 -0.05 0.09 0.08 0.37 -0.05 15 1 0.21 -0.16 -0.05 0.25 0.05 -0.09 0.08 -0.37 0.05 16 1 0.24 -0.15 -0.04 0.02 0.00 -0.08 -0.02 0.04 0.28 7 8 9 A A A Frequencies -- 403.9168 437.0889 747.3917 Red. masses -- 2.0926 1.8400 1.4067 Frc consts -- 0.2012 0.2071 0.4630 IR Inten -- 0.1509 0.0654 0.0135 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.05 -0.03 0.09 0.02 0.00 0.03 0.01 2 6 0.16 0.00 0.12 0.11 0.00 -0.08 0.13 0.00 0.00 3 6 -0.04 0.04 -0.05 -0.03 -0.09 0.02 0.00 -0.03 0.01 4 6 0.04 0.04 -0.05 0.03 -0.09 0.02 0.00 -0.03 0.01 5 6 -0.16 0.00 0.12 -0.11 0.00 -0.08 -0.13 0.00 0.00 6 6 0.04 -0.04 -0.05 0.03 0.09 0.02 0.00 0.03 0.01 7 1 0.07 0.02 -0.12 0.01 -0.03 0.25 -0.38 0.02 -0.13 8 1 0.49 0.00 0.17 0.30 0.00 -0.05 -0.23 0.00 -0.06 9 1 -0.49 0.00 0.17 -0.30 0.00 -0.05 0.23 0.00 -0.06 10 1 0.17 -0.19 -0.06 0.11 0.32 0.04 -0.22 -0.08 0.01 11 1 -0.07 0.02 -0.12 -0.01 -0.03 0.25 0.38 0.02 -0.13 12 1 -0.17 -0.19 -0.06 -0.11 0.32 0.04 0.22 -0.08 0.01 13 1 0.07 -0.02 -0.12 0.01 0.03 0.25 -0.38 -0.02 -0.13 14 1 -0.17 0.19 -0.06 -0.11 -0.32 0.04 0.22 0.08 0.01 15 1 0.17 0.19 -0.06 0.11 -0.32 0.04 -0.22 0.08 0.01 16 1 -0.07 -0.02 -0.12 -0.01 0.03 0.25 0.38 -0.02 -0.13 10 11 12 A A A Frequencies -- 769.3588 783.0983 831.6105 Red. masses -- 1.4513 1.1065 1.0965 Frc consts -- 0.5061 0.3998 0.4468 IR Inten -- 39.6571 1.7004 23.3342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.02 -0.02 -0.01 -0.04 0.00 0.03 -0.02 2 6 0.13 0.00 0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 3 6 -0.03 -0.03 0.02 0.02 -0.01 0.04 0.00 0.03 0.02 4 6 -0.03 0.03 -0.02 -0.02 -0.01 0.04 0.00 0.03 0.02 5 6 0.13 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.05 0.00 6 6 -0.03 -0.03 -0.02 0.02 -0.01 -0.04 0.00 0.03 -0.02 7 1 -0.39 -0.01 -0.06 0.28 -0.07 0.19 -0.38 -0.06 -0.02 8 1 -0.35 0.00 -0.08 0.00 0.05 0.00 0.00 -0.07 0.00 9 1 -0.35 0.00 0.08 0.00 0.05 0.00 0.00 -0.07 0.00 10 1 0.14 0.03 -0.02 0.30 0.19 -0.03 0.30 0.05 -0.02 11 1 -0.39 0.01 0.06 -0.28 -0.07 0.19 0.38 -0.06 -0.02 12 1 0.14 -0.03 0.02 -0.30 0.19 -0.03 -0.30 0.05 -0.02 13 1 -0.39 0.01 -0.06 -0.28 -0.07 -0.19 0.38 -0.06 0.02 14 1 0.14 0.03 0.02 0.30 0.19 0.03 0.30 0.05 0.02 15 1 0.14 -0.03 -0.02 -0.30 0.19 0.03 -0.30 0.05 0.02 16 1 -0.39 -0.01 0.06 0.28 -0.07 -0.19 -0.38 -0.06 0.02 13 14 15 A A A Frequencies -- 864.8235 960.6302 981.8330 Red. masses -- 1.1887 1.0637 1.2356 Frc consts -- 0.5238 0.5783 0.7018 IR Inten -- 0.0000 0.0000 2.4284 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.06 -0.01 0.01 0.03 -0.04 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.08 0.00 0.01 3 6 0.00 0.02 -0.06 0.01 0.01 -0.03 -0.04 0.02 -0.01 4 6 0.00 -0.02 0.06 0.01 -0.01 0.03 0.04 0.02 -0.01 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.08 0.00 0.01 6 6 0.00 -0.02 -0.06 -0.01 -0.01 -0.03 0.04 -0.02 -0.01 7 1 -0.30 0.08 -0.17 0.20 0.17 -0.16 0.35 0.02 0.07 8 1 0.00 -0.11 0.00 0.00 -0.22 0.00 -0.27 0.00 -0.06 9 1 0.00 0.11 0.00 0.00 0.22 0.00 0.27 0.00 -0.06 10 1 0.29 0.16 -0.04 -0.22 0.28 -0.01 -0.28 0.02 0.00 11 1 -0.30 -0.08 0.17 0.20 -0.17 0.16 -0.35 0.02 0.07 12 1 0.29 -0.16 0.04 -0.22 -0.28 0.01 0.28 0.02 0.00 13 1 0.30 0.08 0.17 -0.20 0.17 0.16 0.35 -0.02 0.07 14 1 -0.29 -0.16 -0.04 0.22 -0.28 -0.01 0.28 -0.02 0.00 15 1 -0.29 0.16 0.04 0.22 0.28 0.01 -0.28 -0.02 0.00 16 1 0.30 -0.08 -0.17 -0.20 -0.17 -0.16 -0.35 -0.02 0.07 16 17 18 A A A Frequencies -- 989.3487 1012.9872 1020.0840 Red. masses -- 1.0831 1.3884 1.2414 Frc consts -- 0.6246 0.8394 0.7611 IR Inten -- 0.0930 0.2444 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 0.07 -0.04 0.01 -0.07 -0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.00 -0.04 0.00 -0.01 0.00 3 6 0.01 0.02 -0.03 0.07 0.04 0.01 0.07 -0.01 0.00 4 6 -0.01 0.02 -0.03 0.07 -0.04 -0.01 0.07 0.01 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 0.04 0.00 0.01 0.00 6 6 0.01 0.02 0.03 0.07 0.04 -0.01 -0.07 0.01 0.00 7 1 0.16 0.17 -0.16 -0.37 -0.15 0.03 0.33 0.07 0.03 8 1 0.00 -0.27 0.00 0.20 0.00 0.01 0.00 -0.01 0.00 9 1 0.00 -0.27 0.00 0.20 0.00 -0.01 0.00 0.01 0.00 10 1 0.24 -0.27 0.01 -0.25 0.01 -0.01 0.36 -0.01 -0.01 11 1 -0.16 0.17 -0.16 -0.37 0.15 -0.03 0.33 -0.07 -0.03 12 1 -0.24 -0.27 0.01 -0.25 -0.01 0.01 0.36 0.01 0.01 13 1 -0.16 0.17 0.16 -0.37 0.15 0.03 -0.33 0.07 -0.03 14 1 0.24 -0.27 -0.01 -0.25 0.01 0.01 -0.36 0.01 -0.01 15 1 -0.24 -0.27 -0.01 -0.25 -0.01 -0.01 -0.36 -0.01 0.01 16 1 0.16 0.17 0.16 -0.37 -0.15 -0.03 -0.33 -0.07 0.03 19 20 21 A A A Frequencies -- 1037.3888 1040.7247 1080.0098 Red. masses -- 1.4362 1.4132 1.3462 Frc consts -- 0.9107 0.9018 0.9252 IR Inten -- 0.1738 42.6521 0.0340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.02 0.01 0.08 0.03 -0.01 -0.08 0.01 2 6 -0.05 0.00 0.00 -0.06 0.00 -0.01 -0.03 0.00 -0.05 3 6 -0.01 -0.09 0.02 0.01 -0.08 0.03 -0.01 0.08 0.01 4 6 0.01 -0.09 0.02 0.01 0.08 -0.03 0.01 0.08 0.01 5 6 0.05 0.00 0.00 -0.06 0.00 0.01 0.03 0.00 -0.05 6 6 0.01 0.09 0.02 0.01 -0.08 -0.03 0.01 -0.08 0.01 7 1 0.11 0.25 -0.21 -0.13 0.18 -0.20 -0.13 -0.16 0.10 8 1 0.34 0.00 0.07 0.45 0.00 0.09 0.43 0.00 0.03 9 1 -0.34 0.00 0.07 0.45 0.00 -0.09 -0.42 0.00 0.03 10 1 -0.24 -0.08 0.00 0.20 0.07 -0.01 -0.31 0.03 0.03 11 1 -0.11 0.25 -0.21 -0.13 -0.18 0.20 0.13 -0.16 0.10 12 1 0.24 -0.08 0.00 0.20 -0.07 0.01 0.31 0.03 0.03 13 1 0.11 -0.25 -0.21 -0.13 -0.18 -0.20 -0.13 0.16 0.10 14 1 0.24 0.08 0.00 0.20 0.07 0.01 0.31 -0.03 0.03 15 1 -0.24 0.08 0.00 0.20 -0.07 -0.01 -0.31 -0.03 0.03 16 1 -0.11 -0.25 -0.21 -0.13 0.18 0.20 0.13 0.16 0.10 22 23 24 A A A Frequencies -- 1081.2575 1284.8345 1286.6948 Red. masses -- 1.3315 1.3792 2.1734 Frc consts -- 0.9172 1.3414 2.1200 IR Inten -- 7.2178 0.8658 0.2281 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.00 0.01 -0.04 0.05 0.03 0.04 -0.09 2 6 0.00 0.00 0.01 0.00 0.09 0.00 -0.05 0.00 0.17 3 6 0.04 -0.08 0.00 -0.01 -0.04 -0.05 0.03 -0.04 -0.09 4 6 0.04 0.08 0.00 0.01 -0.04 -0.05 0.03 0.04 0.09 5 6 0.00 0.00 -0.01 0.00 0.09 0.00 -0.05 0.00 -0.17 6 6 0.04 -0.08 0.00 -0.01 -0.04 0.05 0.03 -0.04 0.09 7 1 0.06 0.18 -0.16 -0.06 -0.07 0.06 -0.12 -0.02 -0.02 8 1 -0.28 0.00 -0.03 0.00 0.56 0.00 -0.06 0.00 0.18 9 1 -0.28 0.00 0.03 0.00 0.56 0.00 -0.06 0.00 -0.18 10 1 -0.37 0.09 0.02 0.18 -0.21 0.04 0.04 -0.43 0.07 11 1 0.06 -0.18 0.16 0.06 -0.07 0.06 -0.12 0.02 0.02 12 1 -0.37 -0.09 -0.02 -0.18 -0.21 0.04 0.04 0.43 -0.07 13 1 0.06 -0.18 -0.16 0.06 -0.07 -0.06 -0.12 0.02 -0.02 14 1 -0.37 0.09 -0.02 0.18 -0.21 -0.04 0.04 -0.43 -0.07 15 1 -0.37 -0.09 0.02 -0.18 -0.21 -0.04 0.04 0.43 0.07 16 1 0.06 0.18 0.16 -0.06 -0.07 -0.06 -0.12 -0.02 0.02 25 26 27 A A A Frequencies -- 1293.9532 1305.2494 1447.7054 Red. masses -- 2.0197 1.2586 1.3209 Frc consts -- 1.9924 1.2634 1.6311 IR Inten -- 0.5672 0.0000 4.0027 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.09 -0.02 -0.04 0.05 0.01 -0.01 -0.03 2 6 -0.04 0.00 0.17 0.00 0.05 0.00 0.00 0.11 0.00 3 6 0.02 -0.02 -0.09 0.02 -0.04 -0.05 -0.01 -0.01 0.03 4 6 -0.02 -0.02 -0.09 0.02 0.04 0.05 0.01 -0.01 0.03 5 6 0.04 0.00 0.17 0.00 -0.05 0.00 0.00 0.11 0.00 6 6 -0.02 0.02 -0.09 -0.02 0.04 -0.05 -0.01 -0.01 -0.03 7 1 -0.09 -0.04 0.01 0.01 -0.03 0.05 -0.06 -0.20 0.27 8 1 -0.03 0.00 0.17 0.00 0.63 0.00 0.00 -0.41 0.00 9 1 0.03 0.00 0.17 0.00 -0.63 0.00 0.00 -0.41 0.00 10 1 -0.16 0.41 -0.06 -0.04 0.19 -0.05 -0.02 -0.20 -0.03 11 1 0.09 -0.04 0.01 0.01 0.03 -0.05 0.06 -0.20 0.27 12 1 0.16 0.41 -0.06 -0.04 -0.19 0.05 0.02 -0.20 -0.03 13 1 -0.09 0.04 0.01 -0.01 -0.03 -0.05 0.06 -0.20 -0.27 14 1 0.16 -0.41 -0.06 0.04 -0.19 -0.05 -0.02 -0.20 0.03 15 1 -0.16 -0.41 -0.06 0.04 0.19 0.05 0.02 -0.20 0.03 16 1 0.09 0.04 0.01 -0.01 0.03 0.05 -0.06 -0.20 -0.27 28 29 30 A A A Frequencies -- 1460.1251 1542.4872 1556.7088 Red. masses -- 1.1880 1.3407 1.2924 Frc consts -- 1.4923 1.8794 1.8453 IR Inten -- 0.0000 0.3407 5.4709 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.01 -0.07 0.04 -0.01 -0.06 0.04 2 6 0.00 0.08 0.00 0.02 0.00 -0.04 0.02 0.00 -0.03 3 6 0.01 0.01 0.02 -0.01 0.07 0.04 -0.01 0.06 0.04 4 6 0.01 -0.01 -0.02 -0.01 -0.07 -0.04 0.01 0.06 0.04 5 6 0.00 -0.08 0.00 0.02 0.00 0.04 -0.02 0.00 -0.03 6 6 -0.01 -0.01 0.02 -0.01 0.07 -0.04 0.01 -0.06 0.04 7 1 -0.03 -0.19 0.31 0.03 0.16 -0.34 0.02 0.16 -0.33 8 1 0.00 -0.24 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 9 1 0.00 0.24 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 10 1 0.05 0.28 0.03 -0.05 -0.31 -0.07 0.07 0.31 0.06 11 1 -0.03 0.19 -0.31 0.03 -0.16 0.34 -0.02 0.16 -0.33 12 1 0.05 -0.28 -0.03 -0.05 0.31 0.07 -0.07 0.31 0.06 13 1 0.03 -0.19 -0.31 0.03 -0.16 -0.34 0.02 -0.16 -0.33 14 1 -0.05 -0.28 0.03 -0.05 -0.31 0.07 -0.07 -0.31 0.06 15 1 -0.05 0.28 -0.03 -0.05 0.31 -0.07 0.07 -0.31 0.06 16 1 0.03 0.19 0.31 0.03 0.16 0.34 -0.02 -0.16 -0.33 31 32 33 A A A Frequencies -- 1575.2109 1639.2819 3135.0779 Red. masses -- 1.8795 3.4711 1.0843 Frc consts -- 2.7477 5.4957 6.2792 IR Inten -- 0.2024 0.0000 8.5628 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 0.03 0.02 0.14 -0.04 0.00 -0.01 0.00 2 6 0.00 0.14 0.00 0.00 -0.26 0.00 -0.01 0.00 0.06 3 6 -0.01 -0.09 -0.03 -0.02 0.14 0.04 0.00 0.01 0.00 4 6 0.01 -0.09 -0.03 -0.02 -0.14 -0.04 0.00 -0.01 0.00 5 6 0.00 0.14 0.00 0.00 0.26 0.00 -0.01 0.00 -0.06 6 6 -0.01 -0.09 0.03 0.02 -0.14 0.04 0.00 0.01 0.00 7 1 -0.05 0.05 -0.26 0.01 0.01 0.20 -0.02 0.10 0.06 8 1 0.00 -0.27 0.00 0.00 0.35 0.00 0.12 0.00 -0.67 9 1 0.00 -0.27 0.00 0.00 -0.35 0.00 0.12 0.00 0.67 10 1 0.09 0.33 0.06 0.02 0.29 0.09 0.00 0.00 0.03 11 1 0.05 0.05 -0.26 0.01 -0.01 -0.20 -0.02 -0.10 -0.06 12 1 -0.09 0.33 0.06 0.02 -0.29 -0.09 0.00 0.00 -0.03 13 1 0.05 0.05 0.26 -0.01 0.01 -0.20 -0.02 -0.10 0.06 14 1 0.09 0.33 -0.06 -0.02 -0.29 0.09 0.00 0.00 -0.03 15 1 -0.09 0.33 -0.06 -0.02 0.29 -0.09 0.00 0.00 0.03 16 1 -0.05 0.05 0.26 -0.01 -0.01 0.20 -0.02 0.10 -0.06 34 35 36 A A A Frequencies -- 3138.2825 3147.8797 3151.8559 Red. masses -- 1.0856 1.0582 1.0615 Frc consts -- 6.2994 6.1784 6.2131 IR Inten -- 33.3425 0.0000 10.7359 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 -0.03 0.02 2 6 0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 -0.01 0.00 0.00 -0.03 -0.02 0.00 0.03 0.02 4 6 0.00 -0.01 0.00 0.00 0.03 0.02 0.00 -0.03 -0.02 5 6 -0.01 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 0.03 -0.02 7 1 0.02 -0.09 -0.05 -0.06 0.26 0.16 -0.06 0.25 0.15 8 1 -0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 0.12 9 1 0.12 0.00 0.68 0.00 0.00 0.00 -0.02 0.00 -0.12 10 1 0.00 0.00 0.01 0.00 -0.02 0.39 0.01 -0.02 0.39 11 1 -0.02 -0.09 -0.05 -0.06 -0.26 -0.16 -0.06 -0.25 -0.15 12 1 0.00 0.00 0.01 0.00 0.02 -0.39 0.01 0.02 -0.39 13 1 0.02 0.09 -0.05 0.06 0.26 -0.16 -0.06 -0.25 0.15 14 1 0.00 0.00 0.01 0.00 0.02 0.39 0.01 -0.02 -0.39 15 1 0.00 0.00 0.01 0.00 -0.02 -0.39 0.01 0.02 0.39 16 1 -0.02 0.09 -0.05 0.06 -0.26 0.16 -0.06 0.25 -0.15 37 38 39 A A A Frequencies -- 3157.3494 3162.9811 3226.2159 Red. masses -- 1.0553 1.0596 1.1166 Frc consts -- 6.1980 6.2459 6.8473 IR Inten -- 31.5421 5.2516 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 6 -0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 4 6 0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 6 -0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 7 1 -0.07 0.29 0.17 0.06 -0.28 -0.17 0.08 -0.33 -0.19 8 1 0.00 0.00 0.00 0.02 0.00 -0.10 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.02 0.00 -0.10 0.00 0.00 0.00 10 1 0.00 0.02 -0.37 0.01 -0.02 0.36 0.00 -0.03 0.31 11 1 0.07 0.29 0.17 -0.06 -0.28 -0.17 0.08 0.33 0.19 12 1 0.00 0.02 -0.37 -0.01 -0.02 0.36 0.00 0.03 -0.31 13 1 0.07 0.29 -0.17 0.06 0.28 -0.17 -0.08 -0.33 0.19 14 1 0.00 0.02 0.37 -0.01 0.02 0.36 0.00 0.03 0.31 15 1 0.00 0.02 0.37 0.01 0.02 0.36 0.00 -0.03 -0.31 16 1 -0.07 0.29 -0.17 -0.06 0.28 -0.17 -0.08 0.33 -0.19 40 41 42 A A A Frequencies -- 3227.3111 3237.5251 3241.2999 Red. masses -- 1.1156 1.1148 1.1143 Frc consts -- 6.8461 6.8847 6.8976 IR Inten -- 1.2070 14.5856 48.4533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 4 6 -0.01 0.03 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.07 -0.33 -0.18 -0.07 0.31 0.17 0.07 -0.30 -0.17 8 1 0.02 0.00 -0.11 0.00 0.00 0.00 0.02 0.00 -0.10 9 1 0.02 0.00 0.11 0.00 0.00 0.00 -0.02 0.00 -0.10 10 1 0.00 -0.03 0.31 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 0.07 0.33 0.18 0.07 0.31 0.17 -0.07 -0.30 -0.17 12 1 0.00 0.03 -0.31 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 0.07 0.33 -0.18 0.07 0.31 -0.17 0.07 0.30 -0.17 14 1 0.00 -0.03 -0.31 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.31 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 0.07 -0.33 0.18 -0.07 0.31 -0.17 -0.07 0.30 -0.17 ------------------- - 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 -- 406.26918 505.98381 791.48040 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00001 Z 0.00000 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21319 0.17118 0.10943 Rotational constants (GHZ): 4.44223 3.56680 2.28021 1 imaginary frequencies ignored. Zero-point vibrational energy 369541.0 (Joules/Mol) 88.32242 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 194.97 376.45 488.14 553.70 577.77 (Kelvin) 581.15 628.87 1075.33 1106.93 1126.70 1196.50 1244.29 1382.13 1412.64 1423.45 1457.46 1467.67 1492.57 1497.37 1553.89 1555.69 1848.59 1851.26 1861.71 1877.96 2082.92 2100.79 2219.29 2239.75 2266.37 2358.56 4510.67 4515.28 4529.09 4534.81 4542.72 4550.82 4641.80 4643.38 4658.07 4663.50 Zero-point correction= 0.140751 (Hartree/Particle) Thermal correction to Energy= 0.147086 Thermal correction to Enthalpy= 0.148030 Thermal correction to Gibbs Free Energy= 0.111340 Sum of electronic and zero-point Energies= -234.402342 Sum of electronic and thermal Energies= -234.396007 Sum of electronic and thermal Enthalpies= -234.395063 Sum of electronic and thermal Free Energies= -234.431753 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.298 24.520 77.219 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.589 Vibrational 90.520 18.558 11.500 Vibration 1 0.613 1.918 2.866 Vibration 2 0.669 1.743 1.651 Vibration 3 0.719 1.597 1.216 Vibration 4 0.754 1.503 1.020 Vibration 5 0.767 1.467 0.957 Vibration 6 0.769 1.462 0.948 Vibration 7 0.797 1.389 0.836 Q Log10(Q) Ln(Q) Total Bot 0.612409D-51 -51.212958 -117.922194 Total V=0 0.337090D+14 13.527746 31.148787 Vib (Bot) 0.145112D-63 -63.838297 -146.993112 Vib (Bot) 1 0.150227D+01 0.176747 0.406974 Vib (Bot) 2 0.741733D+00 -0.129753 -0.298766 Vib (Bot) 3 0.547553D+00 -0.261574 -0.602296 Vib (Bot) 4 0.468227D+00 -0.329543 -0.758801 Vib (Bot) 5 0.443333D+00 -0.353270 -0.813435 Vib (Bot) 6 0.440001D+00 -0.356546 -0.820978 Vib (Bot) 7 0.396420D+00 -0.401844 -0.925280 Vib (V=0) 0.798743D+01 0.902407 2.077870 Vib (V=0) 1 0.208329D+01 0.318749 0.733948 Vib (V=0) 2 0.139452D+01 0.144425 0.332551 Vib (V=0) 3 0.124149D+01 0.093945 0.216316 Vib (V=0) 4 0.118501D+01 0.073722 0.169750 Vib (V=0) 5 0.116824D+01 0.067532 0.155498 Vib (V=0) 6 0.116603D+01 0.066711 0.153608 Vib (V=0) 7 0.113808D+01 0.056174 0.129345 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.144392D+06 5.159542 11.880284 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000283 -0.000000276 0.000000493 2 6 -0.000000548 -0.000000001 -0.000001658 3 6 -0.000000090 -0.000000219 0.000000779 4 6 -0.000000192 -0.000000230 0.000000915 5 6 0.000000546 0.000000255 -0.000001632 6 6 -0.000000006 -0.000000255 0.000000989 7 1 -0.000000081 0.000000109 -0.000000144 8 1 0.000000223 -0.000000039 0.000001175 9 1 -0.000000224 -0.000000023 0.000001175 10 1 0.000000046 0.000000008 -0.000000731 11 1 -0.000000014 0.000000019 -0.000000067 12 1 -0.000000103 0.000000053 -0.000000065 13 1 0.000000088 0.000000312 0.000000084 14 1 -0.000000040 0.000000036 -0.000000666 15 1 0.000000105 0.000000033 -0.000000673 16 1 0.000000007 0.000000218 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001658 RMS 0.000000533 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 --- -0.11711 0.00154 0.01008 0.01017 0.01233 Eigenvalues --- 0.01233 0.01585 0.01690 0.02778 0.02862 Eigenvalues --- 0.03290 0.03486 0.03533 0.04670 0.05033 Eigenvalues --- 0.06883 0.07026 0.07814 0.07985 0.08413 Eigenvalues --- 0.08816 0.12733 0.14289 0.15688 0.15957 Eigenvalues --- 0.16071 0.20236 0.20625 0.28381 0.30107 Eigenvalues --- 0.42203 0.48824 0.61712 0.63525 0.80037 Eigenvalues --- 0.91240 0.93057 0.93330 1.06663 1.11595 Eigenvalues --- 1.12778 1.25218 Eigenvalue 1 is -1.17D-01 should be greater than 0.000000 Eigenvector: X1 X6 X4 X3 Y5 1 0.48827 -0.48827 0.48827 -0.48827 -0.06697 Y2 X13 X16 X11 X7 1 -0.06697 -0.06287 0.06287 -0.06287 0.06287 Angle between quadratic step and forces= 59.73 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.08511 0.00000 0.00000 0.00000 0.00000 -2.08511 Y1 2.30571 0.00000 0.00000 0.00000 0.00000 2.30571 Z1 0.33451 0.00000 0.00000 0.00000 0.00000 0.33451 X2 -2.69948 0.00000 0.00000 0.00000 0.00000 -2.69948 Y2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z2 -0.77813 0.00000 0.00000 0.00000 0.00000 -0.77813 X3 -2.08511 0.00000 0.00000 0.00000 0.00000 -2.08511 Y3 -2.30572 0.00000 0.00000 0.00000 0.00000 -2.30571 Z3 0.33449 0.00000 0.00000 0.00000 0.00000 0.33449 X4 2.08511 0.00000 0.00000 0.00000 0.00000 2.08511 Y4 -2.30572 0.00000 0.00000 0.00000 0.00000 -2.30571 Z4 0.33449 0.00000 0.00000 0.00000 0.00000 0.33449 X5 2.69948 0.00000 0.00000 0.00000 0.00000 2.69948 Y5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z5 -0.77813 0.00000 0.00000 0.00000 0.00000 -0.77813 X6 2.08511 0.00000 0.00000 0.00000 0.00000 2.08511 Y6 2.30571 0.00000 0.00000 0.00000 0.00000 2.30571 Z6 0.33451 0.00000 0.00000 0.00000 0.00000 0.33451 X7 -2.51055 0.00000 0.00000 0.00000 0.00000 -2.51055 Y7 4.05734 0.00000 0.00000 0.00000 0.00000 4.05734 Z7 -0.65042 0.00000 0.00000 0.00000 0.00000 -0.65042 X8 -3.05191 0.00000 0.00000 0.00000 0.00000 -3.05190 Y8 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 Z8 -2.80972 0.00000 0.00000 0.00000 0.00000 -2.80972 X9 3.05191 0.00000 0.00000 0.00000 0.00000 3.05190 Y9 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 Z9 -2.80972 0.00000 0.00000 0.00000 0.00000 -2.80972 X10 2.10326 0.00000 0.00000 0.00000 0.00000 2.10326 Y10 2.45700 0.00000 0.00000 0.00000 0.00000 2.45699 Z10 2.38269 0.00000 0.00000 0.00000 0.00000 2.38269 X11 2.51055 0.00000 0.00000 0.00000 0.00000 2.51055 Y11 4.05734 0.00000 0.00000 0.00000 0.00000 4.05734 Z11 -0.65042 0.00000 0.00000 0.00000 0.00000 -0.65041 X12 -2.10326 0.00000 0.00000 0.00000 0.00000 -2.10326 Y12 2.45700 0.00000 0.00000 0.00000 0.00000 2.45699 Z12 2.38269 0.00000 0.00000 0.00000 0.00000 2.38269 X13 -2.51055 0.00000 0.00000 0.00000 0.00000 -2.51055 Y13 -4.05734 0.00000 0.00000 0.00000 0.00000 -4.05734 Z13 -0.65046 0.00000 0.00000 0.00000 0.00000 -0.65046 X14 -2.10326 0.00000 0.00000 0.00000 0.00000 -2.10326 Y14 -2.45702 0.00000 0.00000 0.00000 0.00000 -2.45702 Z14 2.38266 0.00000 0.00000 0.00000 0.00000 2.38266 X15 2.10326 0.00000 0.00000 0.00000 0.00000 2.10326 Y15 -2.45702 0.00000 0.00000 0.00000 0.00000 -2.45702 Z15 2.38266 0.00000 0.00000 0.00000 0.00000 2.38266 X16 2.51055 0.00000 0.00000 0.00000 0.00000 2.51055 Y16 -4.05734 0.00000 0.00000 0.00000 0.00000 -4.05733 Z16 -0.65046 0.00000 0.00000 0.00000 0.00000 -0.65046 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000003 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-9.144867D-12 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-266|Freq|RB3LYP|6-31G(d)|C6H10|JL5810|15-Mar-2013|0||# f req rb3lyp/6-31g(d) scrf=check||Boat TS DFT 6-31G frequency||0,1|C,-1. 103394,1.22013,0.177017|C,-1.428502,0.000002,-0.411769|C,-1.103393,-1. 220132,0.177004|C,1.103394,-1.220132,0.177004|C,1.428502,0.000002,-0.4 11769|C,1.103393,1.22013,0.177017|H,-1.328527,2.147053,-0.344185|H,-1. 614999,0.000008,-1.486838|H,1.614999,0.000008,-1.486838|H,1.112998,1.3 00186,1.260866|H,1.328527,2.147053,-0.344185|H,-1.112998,1.300186,1.26 0865|H,-1.328527,-2.14705,-0.344208|H,-1.112998,-1.3002,1.260852|H,1.1 12998,-1.3002,1.260852|H,1.328527,-2.14705,-0.344208||Version=EM64W-G0 9RevC.01|State=1-A|HF=-234.5430931|RMSD=3.852e-009|RMSF=5.331e-007|Zer oPoint=0.1407507|Thermal=0.1470856|Dipole=0.,-0.0000008,0.0241056|Dipo leDeriv=0.0857823,-0.0090693,0.0601247,0.0201257,0.0687623,-0.0417407, -0.1273134,-0.0283495,0.0897533,-0.4488057,0.0000002,-0.0214058,-0.000 0011,-0.0535789,-0.0000011,0.2146705,-0.0000009,0.1362174,0.0857837,0. 0090697,0.0601246,-0.020124,0.068762,0.0417405,-0.1273138,0.0283493,0. 0897551,0.0857827,-0.0090689,-0.0601247,0.0201239,0.0687625,0.0417404, 0.1273138,0.0283492,0.0897552,-0.4488057,0.,0.0214058,0.0000014,-0.053 5788,-0.0000009,-0.2146704,-0.000001,0.1362171,0.0857834,0.0090702,-0. 0601245,-0.0201258,0.0687617,-0.0417407,0.1273136,-0.0283493,0.0897541 ,0.0301303,0.0937494,-0.0208494,0.0478739,-0.0700576,0.0406744,-0.0115 569,0.052618,0.0142216,0.1223993,0.,-0.0156313,0.0000006,0.026526,0.00 0001,-0.0977192,0.0000009,-0.136466,0.1223993,0.,0.0156314,-0.0000005, 0.026526,0.0000009,0.0977192,0.0000009,-0.136466,0.04729,-0.038045,0.0 109201,-0.0161555,0.0148218,0.0178463,-0.0169074,-0.0271448,-0.1038511 ,0.0301298,-0.09375,0.0208495,-0.047874,-0.0700577,0.0406744,0.0115568 ,0.052618,0.0142213,0.0472904,0.0380446,-0.0109205,0.0161555,0.0148219 ,0.0178464,0.0169073,-0.0271445,-0.1038505,0.0301297,-0.0937499,-0.020 8505,-0.0478741,-0.0700573,-0.0406755,-0.0115574,-0.0526191,0.0142202, 0.04729,-0.0380449,-0.0109206,-0.0161557,0.0148216,-0.017845,0.0169072 ,0.027146,-0.1038511,0.0472903,0.0380445,0.0109208,0.0161557,0.0148216 ,-0.017845,-0.0169072,0.027146,-0.103851,0.0301303,0.0937493,0.0208504 ,0.047874,-0.0700571,-0.0406754,0.0115575,-0.0526191,0.0142203|Polar=7 2.8068481,-0.0000036,80.9658533,0.0000031,0.0001349,55.2444527|PG=C01 [X(C6H10)]|NImag=1||0.07472778,-0.03080551,0.69626111,0.06105271,0.017 01436,0.64177055,-0.05351580,-0.05620054,-0.03835103,0.20270170,0.0015 3824,-0.29583620,-0.09390040,-0.00000084,0.68866247,-0.03781100,-0.119 55500,-0.16758838,0.12439616,0.00000018,0.65085201,0.04436556,0.026453 12,0.01759954,-0.05351583,-0.00153770,-0.03781104,0.07472843,-0.026453 27,-0.05881672,0.00062912,0.05620116,-0.29583838,0.11955363,0.03080459 ,0.69626052,0.01759926,-0.00062995,0.01808701,-0.03835046,0.09389903,- 0.16758607,0.06105269,-0.01701454,0.64176790,-0.04220663,-0.02894292,- 0.01342862,-0.01976489,0.07025574,-0.00199714,0.07602314,-0.03270620,0 .01710362,0.07472816,-0.02894306,-0.01861613,-0.00560386,-0.00137867,0 .02850092,-0.00215992,0.03270623,-0.03034013,0.00616542,-0.03080450,0. 69626147,0.01342831,0.00560360,0.00538250,-0.00023237,-0.01366132,-0.0 0074042,-0.01710363,0.00616543,-0.01856395,-0.06105291,-0.01701455,0.6 4176813,-0.01976489,-0.00137865,0.00023237,-0.01969824,-0.00000003,0.0 0601935,-0.01976488,0.00137864,0.00023239,-0.05351575,-0.05620107,0.03 835045,0.20270169,0.07025569,0.02850075,0.01366162,0.00000008,-0.06637 756,-0.00000038,-0.07025579,0.02850088,-0.01366131,0.00153774,-0.29583 890,0.09389927,0.00000073,0.68866246,0.00199787,0.00216023,-0.00074024 ,-0.00601935,-0.00000038,0.00654854,0.00199716,-0.00215992,-0.00074041 ,0.03781105,0.11955389,-0.16758617,-0.12439615,-0.00000037,0.65085197, 0.07602318,0.03270599,0.01710397,-0.01976488,-0.07025573,-0.00199789,- 0.04220665,0.02894305,-0.01342830,0.04436555,0.02645328,-0.01759926,-0 .05351586,-0.00153819,0.03781100,0.07472831,-0.03270597,-0.03034001,-0 .00616553,0.00137862,0.02850071,0.00216023,0.02894292,-0.01861612,0.00 560360,-0.02645311,-0.05881673,-0.00062994,0.05620063,-0.29583568,-0.1 1955475,0.03080561,0.69626043,-0.01710396,-0.00616553,-0.01856412,-0.0 0023239,0.01366162,-0.00074024,0.01342862,-0.00560385,0.00538250,-0.01 759953,0.00062912,0.01808701,0.03835103,-0.09390013,-0.16758822,-0.061 05252,0.01701413,0.64176810,-0.03986447,0.06015096,-0.03437250,0.00376 195,-0.01389073,0.00565355,0.00197267,0.00045698,-0.00331721,0.0024454 0,0.00208888,-0.00016988,-0.00000093,-0.00294305,-0.00083680,-0.006580 59,0.00776086,-0.00283868,0.04208499,0.04831604,-0.26067888,0.11672407 ,0.00831691,-0.01855616,0.01642080,-0.00221471,-0.00332344,-0.00415027 ,-0.00019791,0.00032175,-0.00012777,0.00014960,-0.00010091,-0.00006967 ,-0.00082188,0.00020962,-0.00009234,-0.05285525,0.27678311,-0.03363569 ,0.11829720,-0.12610415,0.00468987,-0.01203343,0.00926014,-0.00061329, -0.00280996,-0.00017651,-0.00129481,-0.00076932,0.00001570,0.00009576, 0.00132726,0.00038034,0.00215217,-0.00226362,-0.00042694,0.03457434,-0 .12655148,0.12518986,0.00171309,-0.00083433,-0.00851667,-0.04745513,0. 00000025,-0.04155428,0.00171307,0.00083441,-0.00851666,0.00104315,0.00 045004,0.00067099,0.00131965,0.,0.00062380,0.00104315,-0.00045005,0.00 067099,-0.00417967,-0.00028776,0.00126196,0.03660471,-0.00294376,0.001 43656,-0.03063562,0.00000029,-0.05836100,0.00000144,0.00294377,0.00143 626,0.03063573,0.00030324,0.00037974,-0.00021507,0.,-0.00036609,0.,-0. 00030324,0.00037974,0.00021508,0.00048393,0.00115750,0.00029054,-0.000 00033,0.06150532,-0.00135553,0.00106859,-0.01245585,-0.05056994,0.0000 0142,-0.31634402,-0.00135549,-0.00106845,-0.01245551,0.00010540,0.0001 5923,-0.00007843,-0.00022572,0.,-0.00047263,0.00010540,-0.00015923,-0. 00007843,0.00111782,-0.00011863,0.00102122,0.05614311,-0.00000151,0.33 804103,0.00104316,0.00045005,-0.00067099,0.00131965,0.,-0.00062380,0.0 0104315,-0.00045004,-0.00067100,0.00171308,-0.00083441,0.00851664,-0.0 4745513,-0.00000024,0.04155429,0.00171308,0.00083433,0.00851669,-0.000 16017,-0.00004347,0.00000879,-0.00103728,0.,0.00013969,0.03660471,0.00 030324,0.00037974,0.00021508,0.,-0.00036609,0.,-0.00030324,0.00037975, -0.00021507,-0.00294378,0.00143625,0.03063575,-0.00000027,-0.05836099, 0.00000142,0.00294376,0.00143657,-0.03063559,0.00000216,-0.00004194,0. 00001997,0.,0.00011357,0.,0.00000030,0.06150531,-0.00010540,-0.0001592 3,-0.00007843,0.00022572,0.,-0.00047263,-0.00010540,0.00015923,-0.0000 7843,0.00135549,-0.00106844,-0.01245552,0.05056994,0.00000143,-0.31634 402,0.00135552,0.00106859,-0.01245583,0.00010003,-0.00005278,-0.000016 37,-0.00013969,0.,0.00034348,-0.05614311,-0.00000153,0.33804103,-0.016 36663,-0.00417094,-0.00991274,0.00085113,0.00751395,0.00071628,0.00446 217,-0.00393837,0.00197965,-0.00870552,-0.00414002,0.00103532,0.000234 57,0.01166941,0.01151687,-0.01974877,-0.00890335,-0.00862855,-0.000738 74,0.00012710,0.00003809,0.00031506,0.00023873,-0.00006083,0.00655255, 0.00254467,0.00245043,0.03360289,-0.00105297,-0.00038217,-0.00066552,- 0.00006302,0.00081157,-0.00010594,0.00051638,-0.00028123,0.00009087,-0 .00012851,0.00126905,-0.00041374,-0.00058977,0.00340320,-0.02973401,-0 .00029756,-0.06010393,-0.01578169,-0.00004544,0.00008682,0.00010158,0. 00002930,-0.00001479,0.00004051,0.00132161,-0.00436280,-0.00223277,-0. 00122289,0.05441524,0.00039287,-0.00006202,-0.00201404,0.00015567,0.00 013682,0.00070233,0.00009285,-0.00017732,-0.00019632,0.00008337,0.0012 7369,0.00102717,0.00018290,0.00067021,-0.01230733,0.00299805,-0.017791 32,-0.33793590,-0.00002184,-0.00013644,0.00024837,-0.00020809,0.000159 49,0.00017066,0.00073588,-0.00232557,0.00057465,-0.00443423,0.02157837 ,0.35750312,-0.00658057,-0.00776085,0.00283867,-0.00000093,0.00294305, 0.00083680,0.00244540,-0.00208889,0.00016988,0.00197265,-0.00045697,0. 00331721,0.00376195,0.01389077,-0.00565355,-0.03986459,-0.06015115,0.0 3437257,0.00072772,0.00022375,-0.00045262,-0.00016017,-0.00000216,-0.0 0010003,-0.00417966,-0.00048393,-0.00111782,0.00067832,0.00093097,-0.0 0049917,0.04208511,0.00082189,0.00020963,-0.00009234,-0.00014960,-0.00 010091,-0.00006967,0.00019791,0.00032175,-0.00012777,0.00221470,-0.003 32345,-0.00415027,-0.00831693,-0.01855617,0.01642080,-0.04831615,-0.26 067851,0.11672382,-0.00022375,0.00064925,-0.00006893,0.00004347,-0.000 04194,-0.00005278,0.00028777,0.00115750,-0.00011863,0.00107035,0.00452 953,-0.00259461,0.05285536,0.27678275,-0.00215217,-0.00226362,-0.00042 694,-0.00009576,0.00132726,0.00038034,0.00129481,-0.00076933,0.0000157 0,0.00061329,-0.00280995,-0.00017651,-0.00468987,-0.01203342,0.0092601 2,0.03363573,0.11829698,-0.12610400,0.00045262,-0.00006893,0.00043897, -0.00000879,0.00001997,-0.00001637,-0.00126196,0.00029054,0.00102122,0 .00669660,0.02581843,-0.01093093,-0.03457439,-0.12655124,0.12518974,-0 .01974849,0.00890334,0.00862827,0.00023457,-0.01166942,-0.01151687,-0. 00870553,0.00414002,-0.00103532,0.00446217,0.00393838,-0.00197965,0.00 085113,-0.00751396,-0.00071627,-0.01636667,0.00417095,0.00991276,0.000 67833,-0.00107035,-0.00669659,0.00655257,-0.00254466,-0.00245043,0.000 31506,-0.00023873,0.00006083,-0.00090934,0.00036437,0.00100896,-0.0007 3874,-0.00012710,-0.00003809,0.03360262,0.00029754,-0.06010374,-0.0157 8187,0.00058976,0.00340320,-0.02973405,0.00012852,0.00126905,-0.000413 74,-0.00051637,-0.00028124,0.00009086,0.00006302,0.00081157,-0.0001059 4,0.00105297,-0.00038217,-0.00066553,-0.00093096,0.00452954,0.02581847 ,-0.00132161,-0.00436281,-0.00223277,-0.00002930,-0.00001479,0.0000405 1,-0.00036438,0.00084675,0.00001621,0.00004544,0.00008682,0.00010158,0 .00122292,0.05441505,-0.00299828,-0.01779152,-0.33793804,-0.00018291,0 .00067023,-0.01230730,-0.00008337,0.00127368,0.00102717,-0.00009285,-0 .00017732,-0.00019632,-0.00015567,0.00013683,0.00070233,-0.00039286,-0 .00006202,-0.00201405,0.00049916,-0.00259462,-0.01093092,-0.00073588,- 0.00232557,0.00057465,0.00020809,0.00015949,0.00017066,-0.00100897,0.0 0001621,0.00213082,0.00002184,-0.00013644,0.00024837,0.00443449,0.0215 7856,0.35750522,0.00197266,-0.00045694,-0.00331722,0.00376195,0.013890 70,0.00565370,-0.03986471,-0.06015052,-0.03437306,-0.00658057,-0.00776 082,-0.00283875,-0.00000093,0.00294306,-0.00083677,0.00244540,-0.00208 889,-0.00016990,0.00054479,0.00032261,-0.00025901,-0.00417966,-0.00048 394,0.00111781,-0.00016017,-0.00000216,0.00010003,-0.00031295,0.000019 88,-0.00005429,-0.00031719,0.00001528,-0.00004666,-0.00006114,-0.00030 315,-0.00048065,0.04208523,0.00221471,-0.00332352,0.00415024,-0.008316 98,-0.01855613,-0.01642111,-0.04831553,-0.26067524,-0.11672470,0.00082 187,0.00020960,0.00009235,-0.00014960,-0.00010090,0.00006967,0.0001979 3,0.00032174,0.00012777,-0.00032260,-0.00122933,-0.00079052,0.00028775 ,0.00115750,0.00011864,0.00004346,-0.00004195,0.00005277,0.00000804,0. 00000092,0.00002042,0.00001528,0.00000634,-0.00000564,-0.00005865,0.00 018580,-0.00004234,0.05285475,0.27677932,-0.00061327,0.00280992,-0.000 17643,0.00468977,0.01203312,0.00926007,-0.03363608,-0.11829786,-0.1261 0634,0.00215218,0.00226362,-0.00042692,0.00009575,-0.00132726,0.000380 32,-0.00129481,0.00076933,0.00001571,-0.00025901,0.00079049,0.00060571 ,0.00126196,-0.00029054,0.00102122,0.00000879,-0.00001997,-0.00001637, 0.00025244,0.00007009,0.00007197,0.00004666,0.00000564,0.00007104,-0.0 0016806,0.00049204,0.00035157,0.03457480,0.12655232,0.12519229,-0.0087 0552,-0.00414001,-0.00103536,0.00023456,0.01166954,-0.01151676,-0.0197 4875,-0.00890347,0.00862847,-0.01636662,-0.00417107,0.00991270,0.00085 113,0.00751396,-0.00071620,0.00446217,-0.00393835,-0.00197970,-0.00006 114,0.00005865,-0.00016806,0.00655256,0.00254470,-0.00245041,0.0003150 7,0.00023873,0.00006083,-0.00116740,-0.00028823,-0.00005258,-0.0003129 5,0.00000804,-0.00025244,0.00131380,-0.00020273,0.00086099,0.00067833, 0.00107042,-0.00669659,0.03360289,-0.00012851,0.00126907,0.00041375,-0 .00058977,0.00340289,0.02973419,-0.00029755,-0.06010435,0.01578480,-0. 00105295,-0.00038219,0.00066555,-0.00006301,0.00081157,0.00010594,0.00 051638,-0.00028123,-0.00009087,0.00030315,0.00018581,-0.00049204,0.001 32162,-0.00436285,0.00223271,0.00002930,-0.00001479,-0.00004051,-0.000 28823,-0.00021833,-0.00001089,0.00001988,0.00000092,-0.00007009,0.0002 0272,-0.00018562,-0.00071470,0.00093096,0.00452977,-0.02581828,-0.0012 2291,0.05441577,-0.00008337,-0.00127369,0.00102716,-0.00018291,-0.0006 7006,-0.01230702,-0.00299805,0.01779447,-0.33793577,-0.00039288,0.0000 6203,-0.00201404,-0.00015567,-0.00013682,0.00070233,-0.00009284,0.0001 7732,-0.00019632,-0.00048064,0.00004234,0.00035157,-0.00073586,0.00232 552,0.00057470,0.00020809,-0.00015950,0.00017065,0.00005257,0.00001089 ,0.00012973,0.00005429,-0.00002042,0.00007197,0.00086100,0.00071469,0. 00047413,0.00049918,0.00259477,-0.01093119,0.00443422,-0.02158174,0.35 750292,0.00446217,0.00393835,0.00197970,0.00085113,-0.00751397,0.00071 619,-0.01636665,0.00417107,-0.00991271,-0.01974874,0.00890345,-0.00862 816,0.00023456,-0.01166954,0.01151674,-0.00870552,0.00414001,0.0010353 6,-0.00031295,-0.00000804,0.00025244,0.00031507,-0.00023873,-0.0000608 3,0.00655257,-0.00254469,0.00245040,0.00131380,0.00020273,-0.00086100, -0.00006114,-0.00005865,0.00016806,-0.00116739,0.00028823,0.00005258,- 0.00073873,-0.00012711,0.00003808,-0.00090938,0.00036437,-0.00100896,0 .03360290,-0.00051638,-0.00028123,-0.00009087,0.00006301,0.00081157,0. 00010594,0.00105295,-0.00038219,0.00066555,0.00029753,-0.06010438,0.01 578479,0.00058976,0.00340289,0.02973419,0.00012851,0.00126907,0.000413 76,-0.00001988,0.00000092,-0.00007009,-0.00002930,-0.00001479,-0.00004 051,-0.00132161,-0.00436285,0.00223271,-0.00020272,-0.00018562,-0.0007 1470,-0.00030315,0.00018581,-0.00049204,0.00028823,-0.00021834,-0.0000 1089,0.00004544,0.00008682,-0.00010158,-0.00036438,0.00084677,-0.00001 623,0.00122294,0.05441579,0.00009285,0.00017732,-0.00019632,0.00015567 ,-0.00013683,0.00070233,0.00039287,0.00006203,-0.00201405,0.00299829,0 .01779447,-0.33793579,0.00018292,-0.00067007,-0.01230701,0.00008336,-0 .00127369,0.00102716,-0.00005429,-0.00002042,0.00007197,-0.00020809,-0 .00015950,0.00017065,0.00073587,0.00232552,0.00057470,-0.00086099,0.00 071469,0.00047413,0.00048064,0.00004234,0.00035157,-0.00005257,0.00001 089,0.00012973,-0.00002184,0.00013644,0.00024837,0.00100897,-0.0000162 3,0.00213082,-0.00443448,-0.02158174,0.35750293,0.00244540,0.00208888, 0.00016991,-0.00000093,-0.00294306,0.00083677,-0.00658058,0.00776083,0 .00283876,-0.03986458,0.06015035,0.03437299,0.00376194,-0.01389067,-0. 00565370,0.00197267,0.00045695,0.00331721,-0.00031718,-0.00001528,0.00 004666,-0.00016017,0.00000216,-0.00010003,-0.00417967,0.00048394,-0.00 111782,-0.00006114,0.00030315,0.00048065,0.00054479,-0.00032260,0.0002 5901,-0.00031295,-0.00001988,0.00005429,0.00072771,-0.00022374,-0.0004 5263,-0.00073874,-0.00004544,0.00002184,0.00067832,-0.00093095,-0.0004 9917,0.04208510,-0.00019792,0.00032174,0.00012777,0.00014960,-0.000100 90,0.00006967,-0.00082186,0.00020960,0.00009234,0.04831543,-0.26067564 ,-0.11672494,0.00831697,-0.01855612,-0.01642111,-0.00221472,-0.0033235 1,0.00415023,-0.00001528,0.00000635,-0.00000564,-0.00004346,-0.0000419 5,0.00005277,-0.00028775,0.00115750,0.00011864,0.00005865,0.00018580,- 0.00004234,0.00032261,-0.00122933,-0.00079052,-0.00000804,0.00000092,0 .00002042,0.00022374,0.00064925,0.00006893,0.00012711,0.00008682,0.000 13644,-0.00107042,0.00452977,0.00259477,-0.05285464,0.27677970,0.00129 480,0.00076932,0.00001571,-0.00009575,-0.00132726,0.00038032,-0.002152 18,0.00226362,-0.00042692,0.03363605,-0.11829811,-0.12610644,-0.004689 77,0.01203313,0.00926008,0.00061327,0.00280992,-0.00017643,-0.00004666 ,0.00000564,0.00007104,-0.00000879,-0.00001997,-0.00001637,-0.00126196 ,-0.00029054,0.00102122,0.00016806,0.00049203,0.00035157,0.00025901,0. 00079050,0.00060571,-0.00025244,0.00007009,0.00007197,0.00045262,0.000 06893,0.00043897,-0.00003808,-0.00010158,0.00024837,0.00669658,-0.0258 1828,-0.01093119,-0.03457475,0.12655256,0.12519239||-0.00000028,0.0000 0028,-0.00000049,0.00000055,0.,0.00000166,0.00000009,0.00000022,-0.000 00078,0.00000019,0.00000023,-0.00000091,-0.00000055,-0.00000026,0.0000 0163,0.,0.00000025,-0.00000099,0.00000008,-0.00000011,0.00000014,-0.00 000022,0.00000004,-0.00000118,0.00000022,0.00000002,-0.00000117,-0.000 00005,0.,0.00000073,0.00000001,-0.00000002,0.00000007,0.00000010,-0.00 000005,0.00000007,-0.00000009,-0.00000031,-0.00000008,0.00000004,-0.00 000004,0.00000067,-0.00000011,-0.00000003,0.00000067,0.,-0.00000022,-0 .00000003|||@ I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 0 days 0 hours 1 minutes 29.0 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 15 16:23:19 2013.