Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13192. 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 08-Dec-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\chairTS 631G freq.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------- chairTS 631G freq ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.25682 1.43186 0. H -1.27382 1.82546 0. C 0.25682 0.95001 1.21858 H 1.33347 0.81094 1.29924 H -0.18756 1.3124 2.14543 C 0.25682 0.95001 -1.21858 H -0.18756 1.3124 -2.14543 H 1.33347 0.81094 -1.29924 C 0.25682 -1.43186 0. H 1.27382 -1.82546 0. C -0.25682 -0.95001 -1.21858 H -1.33347 -0.81094 -1.29924 H 0.18756 -1.3124 -2.14543 C -0.25682 -0.95001 1.21858 H 0.18756 -1.3124 2.14543 H -1.33347 -0.81094 1.29924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256815 1.431857 0.000000 2 1 0 -1.273824 1.825462 0.000000 3 6 0 0.256815 0.950005 1.218582 4 1 0 1.333469 0.810941 1.299239 5 1 0 -0.187559 1.312396 2.145429 6 6 0 0.256815 0.950005 -1.218582 7 1 0 -0.187559 1.312396 -2.145429 8 1 0 1.333469 0.810941 -1.299239 9 6 0 0.256815 -1.431857 0.000000 10 1 0 1.273824 -1.825462 0.000000 11 6 0 -0.256815 -0.950005 -1.218582 12 1 0 -1.333469 -0.810941 -1.299239 13 1 0 0.187559 -1.312396 -2.145429 14 6 0 -0.256815 -0.950005 1.218582 15 1 0 0.187559 -1.312396 2.145429 16 1 0 -1.333469 -0.810941 1.299239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090519 0.000000 3 C 1.407458 2.143414 0.000000 4 H 2.145358 3.084680 1.088590 0.000000 5 H 2.149868 2.458877 1.089881 1.811359 0.000000 6 C 1.407458 2.143414 2.437164 2.741887 3.412531 7 H 2.149868 2.458877 3.412531 3.798779 4.290858 8 H 2.145358 3.084680 2.741887 2.598478 3.798779 9 C 2.909411 3.599025 2.675483 2.806661 3.511589 10 H 3.599025 4.451938 3.197259 2.939762 4.072427 11 C 2.675483 3.197259 3.132670 3.459676 4.054605 12 H 2.806661 2.939762 3.459676 4.061422 4.205640 13 H 3.511589 4.072427 4.054605 4.205640 5.043977 14 C 2.675483 3.197259 1.968211 2.374119 2.445874 15 H 3.511589 4.072427 2.445874 2.556894 2.651461 16 H 2.806661 2.939762 2.374119 3.121387 2.556894 6 7 8 9 10 6 C 0.000000 7 H 1.089881 0.000000 8 H 1.088590 1.811359 0.000000 9 C 2.675483 3.511589 2.806661 0.000000 10 H 3.197259 4.072427 2.939762 1.090519 0.000000 11 C 1.968211 2.445874 2.374119 1.407458 2.143414 12 H 2.374119 2.556894 3.121387 2.145358 3.084680 13 H 2.445874 2.651461 2.556894 2.149868 2.458877 14 C 3.132670 4.054605 3.459676 1.407458 2.143414 15 H 4.054605 5.043977 4.205640 2.149868 2.458877 16 H 3.459676 4.205640 4.061422 2.145358 3.084680 11 12 13 14 15 11 C 0.000000 12 H 1.088590 0.000000 13 H 1.089881 1.811359 0.000000 14 C 2.437164 2.741887 3.412531 0.000000 15 H 3.412531 3.798779 4.290858 1.089881 0.000000 16 H 2.741887 2.598478 3.798779 1.088590 1.811359 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.256815 1.431857 0.000000 2 1 0 -1.273824 1.825462 0.000000 3 6 0 0.256815 0.950005 1.218582 4 1 0 1.333469 0.810941 1.299239 5 1 0 -0.187559 1.312396 2.145429 6 6 0 0.256815 0.950005 -1.218582 7 1 0 -0.187559 1.312396 -2.145429 8 1 0 1.333469 0.810941 -1.299239 9 6 0 0.256815 -1.431857 0.000000 10 1 0 1.273824 -1.825462 0.000000 11 6 0 -0.256815 -0.950005 -1.218582 12 1 0 -1.333469 -0.810941 -1.299239 13 1 0 0.187559 -1.312396 -2.145429 14 6 0 -0.256815 -0.950005 1.218582 15 1 0 0.187559 -1.312396 2.145429 16 1 0 -1.333469 -0.810941 1.299239 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5146974 4.0701795 2.4592559 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 32 symmetry adapted cartesian basis functions of BU symmetry. There are 32 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 32 symmetry adapted basis functions of BU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6217296226 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 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= 3.06D-03 NBF= 32 23 23 32 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 32 23 23 32 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 (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BG) (BU) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (AU) (AG) (BG) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AG) (AU) (BU) (AU) (AU) (BU) (AG) (BU) (BG) (AG) (AG) (BG) (AU) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BG) (BU) (BG) (AG) (BG) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BU) (BG) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=23377770. 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) = -234.556930253 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0102 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=23327694. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.11D-14 5.56D-09 XBig12= 1.18D+02 8.17D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.11D-14 5.56D-09 XBig12= 2.85D+01 1.33D+00. 18 vectors produced by pass 2 Test12= 1.11D-14 5.56D-09 XBig12= 1.54D+00 2.04D-01. 18 vectors produced by pass 3 Test12= 1.11D-14 5.56D-09 XBig12= 2.02D-02 2.35D-02. 18 vectors produced by pass 4 Test12= 1.11D-14 5.56D-09 XBig12= 1.70D-04 2.70D-03. 18 vectors produced by pass 5 Test12= 1.11D-14 5.56D-09 XBig12= 5.45D-07 1.55D-04. 10 vectors produced by pass 6 Test12= 1.11D-14 5.56D-09 XBig12= 1.03D-09 7.06D-06. 3 vectors produced by pass 7 Test12= 1.11D-14 5.56D-09 XBig12= 1.75D-12 2.74D-07. 2 vectors produced by pass 8 Test12= 1.11D-14 5.56D-09 XBig12= 3.17D-15 7.78D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 123 with 18 vectors. Isotropic polarizability for W= 0.000000 67.33 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) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (AG) (AU) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (AG) (AG) (BG) (AU) (AG) (BG) (BU) (AU) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (BG) (AG) (BU) (AU) (BU) (AU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18655 -10.18655 -10.18654 -10.18653 -10.16936 Alpha occ. eigenvalues -- -10.16936 -0.80654 -0.74817 -0.69936 -0.62958 Alpha occ. eigenvalues -- -0.55614 -0.54157 -0.46974 -0.44896 -0.43219 Alpha occ. eigenvalues -- -0.40023 -0.37182 -0.36417 -0.35731 -0.34744 Alpha occ. eigenvalues -- -0.33455 -0.26403 -0.19354 Alpha virt. eigenvalues -- -0.01113 0.06337 0.10950 0.11181 0.13039 Alpha virt. eigenvalues -- 0.14643 0.15185 0.15429 0.18915 0.19154 Alpha virt. eigenvalues -- 0.19790 0.19921 0.22330 0.30424 0.31672 Alpha virt. eigenvalues -- 0.35244 0.35282 0.50256 0.51121 0.51637 Alpha virt. eigenvalues -- 0.52406 0.57504 0.57623 0.60944 0.62535 Alpha virt. eigenvalues -- 0.63438 0.64910 0.66883 0.74331 0.74733 Alpha virt. eigenvalues -- 0.79560 0.80643 0.81024 0.83912 0.85956 Alpha virt. eigenvalues -- 0.86132 0.87830 0.90602 0.93794 0.94175 Alpha virt. eigenvalues -- 0.94270 0.96058 0.97653 1.04829 1.16436 Alpha virt. eigenvalues -- 1.17966 1.22355 1.24473 1.37505 1.39585 Alpha virt. eigenvalues -- 1.40557 1.52921 1.56345 1.58539 1.71495 Alpha virt. eigenvalues -- 1.73390 1.74587 1.80014 1.80952 1.89186 Alpha virt. eigenvalues -- 1.95362 2.01548 2.04010 2.08498 2.08584 Alpha virt. eigenvalues -- 2.09133 2.24272 2.24547 2.26387 2.27473 Alpha virt. eigenvalues -- 2.28685 2.29595 2.30999 2.47298 2.51664 Alpha virt. eigenvalues -- 2.58625 2.59373 2.76198 2.79173 2.81324 Alpha virt. eigenvalues -- 2.84730 4.14480 4.25310 4.26658 4.42178 Alpha virt. eigenvalues -- 4.42267 4.50740 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831338 0.377852 0.552919 -0.033108 -0.028088 0.552919 2 H 0.377852 0.616928 -0.053273 0.005619 -0.007257 -0.053273 3 C 0.552919 -0.053273 5.092164 0.375384 0.359585 -0.047569 4 H -0.033108 0.005619 0.375384 0.575619 -0.041715 -0.008068 5 H -0.028088 -0.007257 0.359585 -0.041715 0.577287 0.005475 6 C 0.552919 -0.053273 -0.047569 -0.008068 0.005475 5.092164 7 H -0.028088 -0.007257 0.005475 -0.000121 -0.000204 0.359585 8 H -0.033108 0.005619 -0.008068 0.004822 -0.000121 0.375384 9 C -0.055234 -0.000545 -0.040046 -0.007648 0.002165 -0.040046 10 H -0.000545 0.000027 -0.001126 0.001528 -0.000048 -0.001126 11 C -0.040046 -0.001126 -0.021643 -0.000151 0.000563 0.148582 12 H -0.007648 0.001528 -0.000151 0.000066 -0.000044 -0.023373 13 H 0.002165 -0.000048 0.000563 -0.000044 -0.000002 -0.009378 14 C -0.040046 -0.001126 0.148582 -0.023373 -0.009378 -0.021643 15 H 0.002165 -0.000048 -0.009378 -0.002084 -0.000788 0.000563 16 H -0.007648 0.001528 -0.023373 0.002408 -0.002084 -0.000151 7 8 9 10 11 12 1 C -0.028088 -0.033108 -0.055234 -0.000545 -0.040046 -0.007648 2 H -0.007257 0.005619 -0.000545 0.000027 -0.001126 0.001528 3 C 0.005475 -0.008068 -0.040046 -0.001126 -0.021643 -0.000151 4 H -0.000121 0.004822 -0.007648 0.001528 -0.000151 0.000066 5 H -0.000204 -0.000121 0.002165 -0.000048 0.000563 -0.000044 6 C 0.359585 0.375384 -0.040046 -0.001126 0.148582 -0.023373 7 H 0.577287 -0.041715 0.002165 -0.000048 -0.009378 -0.002084 8 H -0.041715 0.575619 -0.007648 0.001528 -0.023373 0.002408 9 C 0.002165 -0.007648 4.831338 0.377852 0.552919 -0.033108 10 H -0.000048 0.001528 0.377852 0.616928 -0.053273 0.005619 11 C -0.009378 -0.023373 0.552919 -0.053273 5.092164 0.375384 12 H -0.002084 0.002408 -0.033108 0.005619 0.375384 0.575619 13 H -0.000788 -0.002084 -0.028088 -0.007257 0.359585 -0.041715 14 C 0.000563 -0.000151 0.552919 -0.053273 -0.047569 -0.008068 15 H -0.000002 -0.000044 -0.028088 -0.007257 0.005475 -0.000121 16 H -0.000044 0.000066 -0.033108 0.005619 -0.008068 0.004822 13 14 15 16 1 C 0.002165 -0.040046 0.002165 -0.007648 2 H -0.000048 -0.001126 -0.000048 0.001528 3 C 0.000563 0.148582 -0.009378 -0.023373 4 H -0.000044 -0.023373 -0.002084 0.002408 5 H -0.000002 -0.009378 -0.000788 -0.002084 6 C -0.009378 -0.021643 0.000563 -0.000151 7 H -0.000788 0.000563 -0.000002 -0.000044 8 H -0.002084 -0.000151 -0.000044 0.000066 9 C -0.028088 0.552919 -0.028088 -0.033108 10 H -0.007257 -0.053273 -0.007257 0.005619 11 C 0.359585 -0.047569 0.005475 -0.008068 12 H -0.041715 -0.008068 -0.000121 0.004822 13 H 0.577287 0.005475 -0.000204 -0.000121 14 C 0.005475 5.092164 0.359585 0.375384 15 H -0.000204 0.359585 0.577287 -0.041715 16 H -0.000121 0.375384 -0.041715 0.575619 Mulliken charges: 1 1 C -0.045798 2 H 0.114854 3 C -0.330047 4 H 0.150865 5 H 0.144654 6 C -0.330047 7 H 0.144654 8 H 0.150865 9 C -0.045798 10 H 0.114854 11 C -0.330047 12 H 0.150865 13 H 0.144654 14 C -0.330047 15 H 0.144654 16 H 0.150865 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069056 3 C -0.034528 6 C -0.034528 9 C 0.069056 11 C -0.034528 14 C -0.034528 APT charges: 1 1 C -0.199693 2 H 0.009223 3 C 0.126189 4 H -0.029289 5 H -0.001665 6 C 0.126189 7 H -0.001665 8 H -0.029289 9 C -0.199693 10 H 0.009223 11 C 0.126189 12 H -0.029289 13 H -0.001665 14 C 0.126189 15 H -0.001665 16 H -0.029289 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.190469 3 C 0.095235 6 C 0.095235 9 C -0.190469 11 C 0.095235 14 C 0.095235 Electronic spatial extent (au): = 571.0773 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= -36.3922 YY= -42.3905 ZZ= -35.5116 XY= -1.6842 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7059 YY= -4.2924 ZZ= 2.5865 XY= -1.6842 XZ= 0.0000 YZ= 0.0000 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= -91.3459 YYYY= -385.9486 ZZZZ= -319.7515 XXXY= -1.7602 XXXZ= 0.0000 YYYX= -10.6329 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.1707 XXZZ= -70.6566 YYZZ= -111.3719 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -3.4233 N-N= 2.306217296226D+02 E-N=-1.003378841991D+03 KE= 2.321956476007D+02 Symmetry AG KE= 7.501905327156D+01 Symmetry BG KE= 3.954361595215D+01 Symmetry AU KE= 4.163911842810D+01 Symmetry BU KE= 7.599385994891D+01 Exact polarizability: 53.210 -5.958 72.869 0.000 0.000 75.907 Approx polarizability: 78.927 -14.354 136.573 0.000 0.000 119.615 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 --- -569.6884 -0.0011 -0.0010 -0.0005 2.4681 9.6195 Low frequencies --- 14.4396 196.0734 262.1681 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4005672 8.5794184 1.9413377 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 -- -569.6884 196.0734 262.1672 Red. masses -- 10.4979 2.1510 7.9766 Frc consts -- 2.0074 0.0487 0.3230 IR Inten -- 0.0782 0.8781 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 0.06 0.00 0.14 0.00 2 1 0.00 0.00 0.03 0.00 0.00 0.21 0.00 0.15 0.00 3 6 0.08 0.45 -0.04 0.15 -0.04 -0.03 0.08 0.38 0.00 4 1 -0.01 -0.11 -0.03 0.14 -0.17 -0.20 0.04 0.14 -0.04 5 1 -0.01 0.14 0.03 0.33 -0.01 0.05 0.04 0.24 0.02 6 6 -0.08 -0.45 -0.04 -0.15 0.04 -0.03 0.08 0.38 0.00 7 1 0.01 -0.14 0.03 -0.33 0.01 0.05 0.04 0.24 -0.02 8 1 0.01 0.11 -0.03 -0.14 0.17 -0.20 0.04 0.14 0.04 9 6 0.00 0.00 0.07 0.00 0.00 0.06 0.00 -0.14 0.00 10 1 0.00 0.00 0.03 0.00 0.00 0.21 0.00 -0.15 0.00 11 6 0.08 0.45 -0.04 0.15 -0.04 -0.03 -0.08 -0.38 0.00 12 1 -0.01 -0.11 -0.03 0.14 -0.17 -0.20 -0.04 -0.14 0.04 13 1 -0.01 0.14 0.03 0.33 -0.01 0.05 -0.04 -0.24 -0.02 14 6 -0.08 -0.45 -0.04 -0.15 0.04 -0.03 -0.08 -0.38 0.00 15 1 0.01 -0.14 0.03 -0.33 0.01 0.05 -0.04 -0.24 0.02 16 1 0.01 0.11 -0.03 -0.14 0.17 -0.20 -0.04 -0.14 -0.04 4 5 6 BU BG AG Frequencies -- 372.9003 387.3469 439.5722 Red. masses -- 1.9658 4.3109 1.7855 Frc consts -- 0.1611 0.3811 0.2033 IR Inten -- 3.4730 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.07 0.00 0.00 0.00 0.12 0.11 0.01 0.00 2 1 0.25 0.34 0.00 0.00 0.00 0.11 0.16 0.15 0.00 3 6 -0.06 -0.04 0.06 0.04 0.19 0.17 -0.06 0.01 0.09 4 1 -0.09 -0.16 0.27 0.05 0.26 0.24 -0.08 0.03 0.34 5 1 -0.18 0.03 -0.02 -0.06 0.14 0.14 -0.27 0.07 -0.03 6 6 -0.06 -0.04 -0.06 -0.04 -0.19 0.17 -0.06 0.01 -0.09 7 1 -0.18 0.03 0.02 0.06 -0.14 0.14 -0.27 0.07 0.03 8 1 -0.09 -0.16 -0.27 -0.05 -0.26 0.24 -0.08 0.03 -0.34 9 6 0.15 0.07 0.00 0.00 0.00 -0.12 -0.11 -0.01 0.00 10 1 0.25 0.34 0.00 0.00 0.00 -0.11 -0.16 -0.15 0.00 11 6 -0.06 -0.04 0.06 -0.04 -0.19 -0.17 0.06 -0.01 -0.09 12 1 -0.09 -0.16 0.27 -0.05 -0.26 -0.24 0.08 -0.03 -0.34 13 1 -0.18 0.03 -0.02 0.06 -0.14 -0.14 0.27 -0.07 0.03 14 6 -0.06 -0.04 -0.06 0.04 0.19 -0.17 0.06 -0.01 0.09 15 1 -0.18 0.03 0.02 -0.06 0.14 -0.14 0.27 -0.07 -0.03 16 1 -0.09 -0.16 -0.27 0.05 0.26 -0.24 0.08 -0.03 0.34 7 8 9 BU AG AG Frequencies -- 488.3962 516.0272 781.0252 Red. masses -- 1.5426 2.7685 1.3909 Frc consts -- 0.2168 0.4343 0.4999 IR Inten -- 1.4028 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.10 0.00 -0.02 0.24 0.00 -0.05 -0.11 0.00 2 1 -0.09 -0.39 0.00 0.12 0.58 0.00 0.17 0.46 0.00 3 6 0.01 0.05 0.06 -0.08 -0.03 -0.06 -0.02 0.00 0.03 4 1 0.01 0.20 0.25 -0.08 -0.07 -0.14 -0.03 -0.12 -0.08 5 1 -0.23 0.00 -0.03 0.04 -0.05 0.01 0.16 0.27 0.01 6 6 0.01 0.05 -0.06 -0.08 -0.03 0.06 -0.02 0.00 -0.03 7 1 -0.23 0.00 0.03 0.04 -0.05 -0.01 0.16 0.27 -0.01 8 1 0.01 0.20 -0.25 -0.08 -0.07 0.14 -0.03 -0.12 0.08 9 6 0.03 -0.10 0.00 0.02 -0.24 0.00 0.05 0.11 0.00 10 1 -0.09 -0.39 0.00 -0.12 -0.58 0.00 -0.17 -0.46 0.00 11 6 0.01 0.05 0.06 0.08 0.03 0.06 0.02 0.00 -0.03 12 1 0.01 0.20 0.25 0.08 0.07 0.14 0.03 0.12 0.08 13 1 -0.23 0.00 -0.03 -0.04 0.05 -0.01 -0.16 -0.27 -0.01 14 6 0.01 0.05 -0.06 0.08 0.03 -0.06 0.02 0.00 0.03 15 1 -0.23 0.00 0.03 -0.04 0.05 0.01 -0.16 -0.27 0.01 16 1 0.01 0.20 -0.25 0.08 0.07 -0.14 0.03 0.12 -0.08 10 11 12 BU BG AU Frequencies -- 791.0476 828.9081 883.1371 Red. masses -- 1.7344 1.1703 1.1196 Frc consts -- 0.6395 0.4738 0.5145 IR Inten -- 167.5726 0.0000 30.2860 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.16 0.00 0.00 0.00 0.02 0.00 0.00 0.04 2 1 -0.19 -0.40 0.00 0.00 0.00 -0.07 0.00 0.00 0.16 3 6 0.00 -0.05 -0.03 -0.05 0.02 0.03 0.02 0.00 -0.04 4 1 0.02 0.12 0.04 -0.07 -0.27 -0.21 -0.01 -0.10 0.12 5 1 -0.11 -0.33 0.03 0.27 0.19 0.12 -0.22 -0.40 0.00 6 6 0.00 -0.05 0.03 0.05 -0.02 0.03 -0.02 0.00 -0.04 7 1 -0.11 -0.33 -0.03 -0.27 -0.19 0.12 0.22 0.40 0.00 8 1 0.02 0.12 -0.04 0.07 0.27 -0.21 0.01 0.10 0.12 9 6 0.03 0.16 0.00 0.00 0.00 -0.02 0.00 0.00 0.04 10 1 -0.19 -0.40 0.00 0.00 0.00 0.07 0.00 0.00 0.16 11 6 0.00 -0.05 -0.03 0.05 -0.02 -0.03 0.02 0.00 -0.04 12 1 0.02 0.12 0.04 0.07 0.27 0.21 -0.01 -0.10 0.12 13 1 -0.11 -0.33 0.03 -0.27 -0.19 -0.12 -0.22 -0.40 0.00 14 6 0.00 -0.05 0.03 -0.05 0.02 -0.03 -0.02 0.00 -0.04 15 1 -0.11 -0.33 -0.03 0.27 0.19 -0.12 0.22 0.40 0.00 16 1 0.02 0.12 -0.04 -0.07 -0.27 0.21 0.01 0.10 0.12 13 14 15 AU AG BU Frequencies -- 940.8187 988.7809 989.7736 Red. masses -- 1.2561 1.6855 1.1747 Frc consts -- 0.6551 0.9709 0.6780 IR Inten -- 1.0143 0.0000 19.1273 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 -0.01 -0.09 0.00 -0.05 -0.03 0.00 2 1 0.00 0.00 0.19 0.16 0.32 0.00 0.14 0.43 0.00 3 6 0.07 -0.01 0.00 0.03 0.02 -0.10 0.03 -0.01 -0.04 4 1 0.08 0.20 0.29 -0.01 -0.06 0.10 0.05 0.25 0.07 5 1 -0.16 0.19 -0.19 -0.27 -0.25 -0.14 -0.18 -0.19 -0.07 6 6 -0.07 0.01 0.00 0.03 0.02 0.10 0.03 -0.01 0.04 7 1 0.16 -0.19 -0.19 -0.27 -0.25 0.14 -0.18 -0.19 0.07 8 1 -0.08 -0.20 0.29 -0.01 -0.06 -0.10 0.05 0.25 -0.07 9 6 0.00 0.00 -0.03 0.01 0.09 0.00 -0.05 -0.03 0.00 10 1 0.00 0.00 0.19 -0.16 -0.32 0.00 0.14 0.43 0.00 11 6 0.07 -0.01 0.00 -0.03 -0.02 0.10 0.03 -0.01 -0.04 12 1 0.08 0.20 0.29 0.01 0.06 -0.10 0.05 0.25 0.07 13 1 -0.16 0.19 -0.19 0.27 0.25 0.14 -0.18 -0.19 -0.07 14 6 -0.07 0.01 0.00 -0.03 -0.02 -0.10 0.03 -0.01 0.04 15 1 0.16 -0.19 -0.19 0.27 0.25 -0.14 -0.18 -0.19 0.07 16 1 -0.08 -0.20 0.29 0.01 0.06 0.10 0.05 0.25 -0.07 16 17 18 BG BU AG Frequencies -- 1001.1087 1036.5143 1053.1465 Red. masses -- 1.0384 1.6591 1.2796 Frc consts -- 0.6132 1.0502 0.8362 IR Inten -- 0.0000 0.2621 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 2 1 0.00 0.00 0.28 0.01 0.16 0.00 0.00 -0.10 0.00 3 6 0.02 -0.01 -0.01 0.01 0.03 0.11 -0.01 -0.02 -0.07 4 1 -0.03 -0.24 0.23 0.01 -0.07 -0.04 0.02 0.19 0.01 5 1 -0.08 0.26 -0.16 0.12 -0.33 0.30 -0.05 0.37 -0.25 6 6 -0.02 0.01 -0.01 0.01 0.03 -0.11 -0.01 -0.02 0.07 7 1 0.08 -0.26 -0.16 0.12 -0.33 -0.30 -0.05 0.37 0.25 8 1 0.03 0.24 0.23 0.01 -0.07 0.04 0.02 0.19 -0.01 9 6 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 10 1 0.00 0.00 -0.28 0.01 0.16 0.00 0.00 0.10 0.00 11 6 -0.02 0.01 0.01 0.01 0.03 0.11 0.01 0.02 0.07 12 1 0.03 0.24 -0.23 0.01 -0.07 -0.04 -0.02 -0.19 -0.01 13 1 0.08 -0.26 0.16 0.12 -0.33 0.30 0.05 -0.37 0.25 14 6 0.02 -0.01 0.01 0.01 0.03 -0.11 0.01 0.02 -0.07 15 1 -0.08 0.26 0.16 0.12 -0.33 -0.30 0.05 -0.37 -0.25 16 1 -0.03 -0.24 -0.23 0.01 -0.07 0.04 -0.02 -0.19 0.01 19 20 21 AU BG AG Frequencies -- 1055.3163 1126.6074 1127.5798 Red. masses -- 1.0470 1.2302 1.2064 Frc consts -- 0.6870 0.9200 0.9037 IR Inten -- 1.5463 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.03 0.04 -0.01 0.00 2 1 0.00 0.00 -0.16 0.00 0.00 -0.03 -0.06 -0.26 0.00 3 6 0.02 0.01 0.01 -0.02 -0.06 0.02 -0.04 0.03 -0.03 4 1 0.09 0.40 -0.12 0.04 0.33 -0.06 -0.12 -0.43 -0.02 5 1 0.02 -0.20 0.09 0.09 0.34 -0.08 -0.01 0.08 -0.04 6 6 -0.02 -0.01 0.01 0.02 0.06 0.02 -0.04 0.03 0.03 7 1 -0.02 0.20 0.09 -0.09 -0.34 -0.08 -0.01 0.08 0.04 8 1 -0.09 -0.40 -0.12 -0.04 -0.33 -0.06 -0.12 -0.43 0.02 9 6 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.04 0.01 0.00 10 1 0.00 0.00 -0.16 0.00 0.00 0.03 0.06 0.26 0.00 11 6 0.02 0.01 0.01 0.02 0.06 -0.02 0.04 -0.03 0.03 12 1 0.09 0.40 -0.12 -0.04 -0.33 0.06 0.12 0.43 0.02 13 1 0.02 -0.20 0.09 -0.09 -0.34 0.08 0.01 -0.08 0.04 14 6 -0.02 -0.01 0.01 -0.02 -0.06 -0.02 0.04 -0.03 -0.03 15 1 -0.02 0.20 0.09 0.09 0.34 0.08 0.01 -0.08 -0.04 16 1 -0.09 -0.40 -0.12 0.04 0.33 0.06 0.12 0.43 -0.02 22 23 24 BU AU AG Frequencies -- 1159.2764 1259.5884 1271.7797 Red. masses -- 1.3784 1.4144 1.8706 Frc consts -- 1.0914 1.3221 1.7826 IR Inten -- 0.5218 1.4967 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 0.00 0.00 0.09 -0.14 0.08 0.00 2 1 0.02 0.04 0.00 0.00 0.00 0.54 -0.16 0.03 0.00 3 6 -0.03 -0.06 0.06 -0.05 0.00 -0.04 0.08 -0.03 0.01 4 1 0.06 0.41 -0.11 -0.02 0.18 -0.21 0.03 -0.20 0.39 5 1 0.15 0.18 0.06 -0.03 0.09 -0.07 -0.03 0.12 -0.08 6 6 -0.03 -0.06 -0.06 0.05 0.00 -0.04 0.08 -0.03 -0.01 7 1 0.15 0.18 -0.06 0.03 -0.09 -0.07 -0.03 0.12 0.08 8 1 0.06 0.41 0.11 0.02 -0.18 -0.21 0.03 -0.20 -0.39 9 6 0.02 0.02 0.00 0.00 0.00 0.09 0.14 -0.08 0.00 10 1 0.02 0.04 0.00 0.00 0.00 0.54 0.16 -0.03 0.00 11 6 -0.03 -0.06 0.06 -0.05 0.00 -0.04 -0.08 0.03 -0.01 12 1 0.06 0.41 -0.11 -0.02 0.18 -0.21 -0.03 0.20 -0.39 13 1 0.15 0.18 0.06 -0.03 0.09 -0.07 0.03 -0.12 0.08 14 6 -0.03 -0.06 -0.06 0.05 0.00 -0.04 -0.08 0.03 0.01 15 1 0.15 0.18 -0.06 0.03 -0.09 -0.07 0.03 -0.12 -0.08 16 1 0.06 0.41 0.11 0.02 -0.18 -0.21 -0.03 0.20 0.39 25 26 27 BG BU AU Frequencies -- 1296.7585 1301.5419 1439.3870 Red. masses -- 1.2899 2.0220 1.4141 Frc consts -- 1.2780 2.0181 1.7262 IR Inten -- 0.0000 1.6792 0.5900 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.15 -0.08 0.00 0.00 0.00 0.13 2 1 0.00 0.00 -0.62 0.17 -0.05 0.00 0.00 0.00 -0.46 3 6 0.05 -0.03 0.04 -0.07 0.05 -0.04 0.02 -0.02 -0.01 4 1 0.04 -0.09 0.20 -0.05 0.09 -0.38 0.02 -0.03 -0.17 5 1 0.05 0.05 0.02 -0.04 -0.22 0.07 -0.24 0.10 -0.20 6 6 -0.05 0.03 0.04 -0.07 0.05 0.04 -0.02 0.02 -0.01 7 1 -0.05 -0.05 0.02 -0.04 -0.22 -0.07 0.24 -0.10 -0.20 8 1 -0.04 0.09 0.20 -0.05 0.09 0.38 -0.02 0.03 -0.17 9 6 0.00 0.00 0.06 0.15 -0.08 0.00 0.00 0.00 0.13 10 1 0.00 0.00 0.62 0.17 -0.05 0.00 0.00 0.00 -0.46 11 6 -0.05 0.03 -0.04 -0.07 0.05 -0.04 0.02 -0.02 -0.01 12 1 -0.04 0.09 -0.20 -0.05 0.09 -0.38 0.02 -0.03 -0.17 13 1 -0.05 -0.05 -0.02 -0.04 -0.22 0.07 -0.24 0.10 -0.20 14 6 0.05 -0.03 -0.04 -0.07 0.05 0.04 -0.02 0.02 -0.01 15 1 0.05 0.05 -0.02 -0.04 -0.22 -0.07 0.24 -0.10 -0.20 16 1 0.04 -0.09 -0.20 -0.05 0.09 0.38 -0.02 0.03 -0.17 28 29 30 BG BU AG Frequencies -- 1472.7981 1549.8289 1550.7912 Red. masses -- 1.2314 1.2587 1.2360 Frc consts -- 1.5737 1.7814 1.7513 IR Inten -- 0.0000 7.3473 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.09 0.02 -0.03 0.00 -0.02 0.02 0.00 2 1 0.00 0.00 0.26 0.04 -0.01 0.00 -0.03 0.02 0.00 3 6 -0.02 -0.01 0.00 -0.03 0.01 -0.06 0.04 -0.01 0.06 4 1 -0.01 0.10 0.27 -0.05 0.09 0.32 0.05 -0.09 -0.32 5 1 0.30 -0.06 0.19 0.32 -0.07 0.15 -0.33 0.05 -0.15 6 6 0.02 0.01 0.00 -0.03 0.01 0.06 0.04 -0.01 -0.06 7 1 -0.30 0.06 0.19 0.32 -0.07 -0.15 -0.33 0.05 0.15 8 1 0.01 -0.10 0.27 -0.05 0.09 -0.32 0.05 -0.09 0.32 9 6 0.00 0.00 0.09 0.02 -0.03 0.00 0.02 -0.02 0.00 10 1 0.00 0.00 -0.26 0.04 -0.01 0.00 0.03 -0.02 0.00 11 6 0.02 0.01 0.00 -0.03 0.01 -0.06 -0.04 0.01 -0.06 12 1 0.01 -0.10 -0.27 -0.05 0.09 0.32 -0.05 0.09 0.32 13 1 -0.30 0.06 -0.19 0.32 -0.07 0.15 0.33 -0.05 0.15 14 6 -0.02 -0.01 0.00 -0.03 0.01 0.06 -0.04 0.01 0.06 15 1 0.30 -0.06 -0.19 0.32 -0.07 -0.15 0.33 -0.05 -0.15 16 1 -0.01 0.10 -0.27 -0.05 0.09 -0.32 -0.05 0.09 -0.32 31 32 33 AU BG BG Frequencies -- 1556.7081 1609.6641 3127.4723 Red. masses -- 1.6063 2.9087 1.0584 Frc consts -- 2.2935 4.4404 6.0994 IR Inten -- 0.0018 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 2 1 0.00 0.00 -0.22 0.00 0.00 0.32 0.00 0.00 0.00 3 6 -0.03 -0.01 -0.08 0.03 -0.03 0.13 0.02 0.00 0.03 4 1 -0.04 0.11 0.34 0.07 -0.04 -0.31 -0.34 0.05 -0.02 5 1 0.29 0.01 0.07 -0.22 0.03 -0.01 0.16 -0.11 -0.30 6 6 0.03 0.01 -0.08 -0.03 0.03 0.13 -0.02 0.00 0.03 7 1 -0.29 -0.01 0.07 0.22 -0.03 -0.01 -0.16 0.11 -0.30 8 1 0.04 -0.11 0.34 -0.07 0.04 -0.31 0.34 -0.05 -0.02 9 6 0.00 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 10 1 0.00 0.00 -0.22 0.00 0.00 -0.32 0.00 0.00 0.00 11 6 -0.03 -0.01 -0.08 -0.03 0.03 -0.13 -0.02 0.00 -0.03 12 1 -0.04 0.11 0.34 -0.07 0.04 0.31 0.34 -0.05 0.02 13 1 0.29 0.01 0.07 0.22 -0.03 0.01 -0.16 0.11 0.30 14 6 0.03 0.01 -0.08 0.03 -0.03 -0.13 0.02 0.00 -0.03 15 1 -0.29 -0.01 0.07 -0.22 0.03 0.01 0.16 -0.11 0.30 16 1 0.04 -0.11 0.34 0.07 -0.04 0.31 -0.34 0.05 0.02 34 35 36 BU AU AG Frequencies -- 3128.4330 3131.6654 3132.1209 Red. masses -- 1.0587 1.0573 1.0604 Frc consts -- 6.1048 6.1097 6.1293 IR Inten -- 25.3542 52.6592 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 2 1 -0.21 0.08 0.00 0.00 0.00 0.00 0.29 -0.11 0.00 3 6 0.01 0.01 0.03 -0.02 0.00 -0.03 -0.01 0.00 -0.03 4 1 -0.29 0.05 -0.01 0.35 -0.05 0.02 0.28 -0.05 0.01 5 1 0.16 -0.12 -0.31 -0.15 0.11 0.29 -0.15 0.11 0.29 6 6 0.01 0.01 -0.03 0.02 0.00 -0.03 -0.01 0.00 0.03 7 1 0.16 -0.12 0.31 0.15 -0.11 0.29 -0.15 0.11 -0.29 8 1 -0.29 0.05 0.01 -0.35 0.05 0.02 0.28 -0.05 -0.01 9 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 10 1 -0.21 0.08 0.00 0.00 0.00 0.00 -0.29 0.11 0.00 11 6 0.01 0.01 0.03 -0.02 0.00 -0.03 0.01 0.00 0.03 12 1 -0.29 0.05 -0.01 0.35 -0.05 0.02 -0.28 0.05 -0.01 13 1 0.16 -0.12 -0.31 -0.15 0.11 0.29 0.15 -0.11 -0.29 14 6 0.01 0.01 -0.03 0.02 0.00 -0.03 0.01 0.00 -0.03 15 1 0.16 -0.12 0.31 0.15 -0.11 0.29 0.15 -0.11 0.29 16 1 -0.29 0.05 0.01 -0.35 0.05 0.02 -0.28 0.05 0.01 37 38 39 BU AG AU Frequencies -- 3142.8997 3144.1780 3195.9136 Red. masses -- 1.0884 1.0858 1.1148 Frc consts -- 6.3343 6.3242 6.7088 IR Inten -- 21.7835 0.0000 11.1546 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.05 -0.02 0.00 0.00 0.00 0.00 2 1 0.60 -0.24 0.00 -0.57 0.23 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.04 0.01 0.02 4 1 -0.19 0.03 -0.01 0.23 -0.03 0.02 0.34 -0.05 0.03 5 1 0.02 -0.01 -0.04 -0.04 0.03 0.08 0.14 -0.12 -0.30 6 6 0.01 0.00 -0.01 -0.02 0.00 0.01 0.04 -0.01 0.02 7 1 0.02 -0.01 0.04 -0.04 0.03 -0.08 -0.14 0.12 -0.30 8 1 -0.19 0.03 0.01 0.23 -0.03 -0.02 -0.34 0.05 0.03 9 6 -0.05 0.02 0.00 -0.05 0.02 0.00 0.00 0.00 0.00 10 1 0.60 -0.24 0.00 0.57 -0.23 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.01 0.02 0.00 0.01 -0.04 0.01 0.02 12 1 -0.19 0.03 -0.01 -0.23 0.03 -0.02 0.34 -0.05 0.03 13 1 0.02 -0.01 -0.04 0.04 -0.03 -0.08 0.14 -0.12 -0.30 14 6 0.01 0.00 -0.01 0.02 0.00 -0.01 0.04 -0.01 0.02 15 1 0.02 -0.01 0.04 0.04 -0.03 0.08 -0.14 0.12 -0.30 16 1 -0.19 0.03 0.01 -0.23 0.03 0.02 -0.34 0.05 0.03 40 41 42 AG BG BU Frequencies -- 3199.2033 3200.0450 3202.2262 Red. masses -- 1.1144 1.1139 1.1120 Frc consts -- 6.7199 6.7206 6.7185 IR Inten -- 0.0000 0.0000 61.9170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 2 1 0.15 -0.06 0.00 0.00 0.00 0.00 -0.16 0.06 0.00 3 6 -0.04 0.01 0.02 0.04 -0.01 -0.02 0.04 -0.01 -0.02 4 1 0.34 -0.05 0.03 -0.35 0.05 -0.03 -0.35 0.05 -0.03 5 1 0.14 -0.11 -0.30 -0.14 0.11 0.29 -0.13 0.11 0.28 6 6 -0.04 0.01 -0.02 -0.04 0.01 -0.02 0.04 -0.01 0.02 7 1 0.14 -0.11 0.30 0.14 -0.11 0.29 -0.13 0.11 -0.28 8 1 0.34 -0.05 -0.03 0.35 -0.05 -0.03 -0.35 0.05 0.03 9 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 10 1 -0.15 0.06 0.00 0.00 0.00 0.00 -0.16 0.06 0.00 11 6 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 -0.01 -0.02 12 1 -0.34 0.05 -0.03 0.35 -0.05 0.03 -0.35 0.05 -0.03 13 1 -0.14 0.11 0.30 0.14 -0.11 -0.29 -0.13 0.11 0.28 14 6 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 -0.01 0.02 15 1 -0.14 0.11 -0.30 -0.14 0.11 -0.29 -0.13 0.11 -0.28 16 1 -0.34 0.05 0.03 -0.35 0.05 0.03 -0.35 0.05 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 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 6 and mass 12.00000 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 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 -- 399.74799 443.40580 733.85663 X 0.01673 0.00000 0.99986 Y 0.99986 0.00000 -0.01673 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.21667 0.19534 0.11803 Rotational constants (GHZ): 4.51470 4.07018 2.45926 1 imaginary frequencies ignored. Zero-point vibrational energy 372867.2 (Joules/Mol) 89.11740 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 282.11 377.20 536.52 557.31 632.45 (Kelvin) 702.69 742.45 1123.72 1138.14 1192.61 1270.64 1353.63 1422.63 1424.06 1440.37 1491.31 1515.24 1518.36 1620.93 1622.33 1667.94 1812.26 1829.81 1865.74 1872.63 2070.95 2119.03 2229.86 2231.24 2239.75 2315.94 4499.73 4501.11 4505.76 4506.42 4521.93 4523.77 4598.20 4602.93 4604.15 4607.28 Zero-point correction= 0.142018 (Hartree/Particle) Thermal correction to Energy= 0.147947 Thermal correction to Enthalpy= 0.148892 Thermal correction to Gibbs Free Energy= 0.113778 Sum of electronic and zero-point Energies= -234.414913 Sum of electronic and thermal Energies= -234.408983 Sum of electronic and thermal Enthalpies= -234.408039 Sum of electronic and thermal Free Energies= -234.443152 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.838 23.297 73.902 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.990 Vibrational 91.061 17.335 9.783 Vibration 1 0.636 1.845 2.170 Vibration 2 0.669 1.742 1.647 Vibration 3 0.744 1.528 1.068 Vibration 4 0.756 1.497 1.010 Vibration 5 0.800 1.384 0.828 Vibration 6 0.844 1.276 0.688 Vibration 7 0.871 1.214 0.619 Q Log10(Q) Ln(Q) Total Bot 0.463110D-52 -52.334315 -120.504215 Total V=0 0.975244D+13 12.989113 29.908538 Vib (Bot) 0.245455D-64 -64.610029 -148.770089 Vib (Bot) 1 0.101846D+01 0.007942 0.018287 Vib (Bot) 2 0.740078D+00 -0.130723 -0.301000 Vib (Bot) 3 0.487256D+00 -0.312243 -0.718967 Vib (Bot) 4 0.464367D+00 -0.333138 -0.767079 Vib (Bot) 5 0.393405D+00 -0.405160 -0.932915 Vib (Bot) 6 0.339966D+00 -0.468565 -1.078911 Vib (Bot) 7 0.313939D+00 -0.503155 -1.158556 Vib (V=0) 0.516892D+01 0.713400 1.642664 Vib (V=0) 1 0.163457D+01 0.213404 0.491380 Vib (V=0) 2 0.139315D+01 0.143997 0.331566 Vib (V=0) 3 0.119815D+01 0.078512 0.180781 Vib (V=0) 4 0.118238D+01 0.072756 0.167526 Vib (V=0) 5 0.113621D+01 0.055460 0.127701 Vib (V=0) 6 0.110463D+01 0.043217 0.099510 Vib (V=0) 7 0.109039D+01 0.037581 0.086533 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.645529D+05 4.809916 11.075241 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018696 0.000174057 0.000000000 2 1 0.000006746 0.000038234 0.000000000 3 6 -0.000024917 -0.000058363 -0.000043950 4 1 -0.000007487 0.000012146 0.000034476 5 1 -0.000009746 -0.000017323 -0.000007886 6 6 -0.000024917 -0.000058363 0.000043950 7 1 -0.000009746 -0.000017323 0.000007886 8 1 -0.000007487 0.000012146 -0.000034476 9 6 0.000018696 -0.000174057 0.000000000 10 1 -0.000006746 -0.000038234 0.000000000 11 6 0.000024917 0.000058363 0.000043950 12 1 0.000007487 -0.000012146 -0.000034476 13 1 0.000009746 0.000017323 0.000007886 14 6 0.000024917 0.000058363 -0.000043950 15 1 0.000009746 0.000017323 -0.000007886 16 1 0.000007487 -0.000012146 0.000034476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174057 RMS 0.000044614 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 --- -0.14032 0.00305 0.00946 0.01201 0.01299 Eigenvalues --- 0.01638 0.01964 0.02336 0.03263 0.03536 Eigenvalues --- 0.03826 0.04346 0.04700 0.04979 0.05127 Eigenvalues --- 0.06644 0.06923 0.07660 0.08592 0.08930 Eigenvalues --- 0.08998 0.14162 0.15216 0.15235 0.15894 Eigenvalues --- 0.16166 0.19040 0.20947 0.27621 0.32445 Eigenvalues --- 0.41555 0.49366 0.61233 0.64774 0.80425 Eigenvalues --- 0.90016 0.90407 0.90860 1.02058 1.08326 Eigenvalues --- 1.09629 1.19383 Eigenvalue 1 is -1.40D-01 should be greater than 0.000000 Eigenvector: Y6 Y11 Y3 Y14 X3 1 -0.48137 0.48137 0.48137 -0.48137 0.08890 X14 X6 X11 Z1 Z9 1 -0.08890 -0.08890 0.08890 0.07144 0.07144 Angle between quadratic step and forces= 56.27 degrees. ClnCor: largest displacement from symmetrization is 9.41D-11 for atom 7. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.88D-15 for atom 2. TrRot= 0.000000 0.000000 0.000000 0.000005 0.000000 0.000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.48531 -0.00002 0.00000 0.00036 0.00033 -0.48498 Y1 2.70582 0.00017 0.00000 0.00101 0.00100 2.70682 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X2 -2.40718 0.00001 0.00000 0.00114 0.00111 -2.40607 Y2 3.44962 0.00004 0.00000 0.00305 0.00303 3.45265 Z2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X3 0.48531 -0.00002 0.00000 -0.00083 -0.00085 0.48446 Y3 1.79525 -0.00006 0.00000 -0.00115 -0.00115 1.79410 Z3 2.30279 -0.00004 0.00000 0.00000 0.00000 2.30278 X4 2.51989 -0.00001 0.00000 -0.00080 -0.00082 2.51907 Y4 1.53246 0.00001 0.00000 -0.00014 -0.00012 1.53234 Z4 2.45521 0.00003 0.00000 0.00157 0.00157 2.45677 X5 -0.35444 -0.00001 0.00000 -0.00155 -0.00158 -0.35601 Y5 2.48007 -0.00002 0.00000 -0.00111 -0.00111 2.47896 Z5 4.05427 -0.00001 0.00000 -0.00032 -0.00032 4.05395 X6 0.48531 -0.00002 0.00000 -0.00083 -0.00085 0.48446 Y6 1.79525 -0.00006 0.00000 -0.00115 -0.00115 1.79410 Z6 -2.30279 0.00004 0.00000 0.00000 0.00000 -2.30278 X7 -0.35444 -0.00001 0.00000 -0.00155 -0.00158 -0.35601 Y7 2.48007 -0.00002 0.00000 -0.00111 -0.00111 2.47896 Z7 -4.05427 0.00001 0.00000 0.00032 0.00032 -4.05395 X8 2.51989 -0.00001 0.00000 -0.00080 -0.00082 2.51907 Y8 1.53246 0.00001 0.00000 -0.00014 -0.00012 1.53234 Z8 -2.45521 -0.00003 0.00000 -0.00157 -0.00157 -2.45677 X9 0.48531 0.00002 0.00000 -0.00036 -0.00033 0.48498 Y9 -2.70582 -0.00017 0.00000 -0.00101 -0.00100 -2.70682 Z9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X10 2.40718 -0.00001 0.00000 -0.00114 -0.00111 2.40607 Y10 -3.44962 -0.00004 0.00000 -0.00305 -0.00303 -3.45265 Z10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 X11 -0.48531 0.00002 0.00000 0.00083 0.00085 -0.48446 Y11 -1.79525 0.00006 0.00000 0.00115 0.00115 -1.79410 Z11 -2.30279 0.00004 0.00000 0.00000 0.00000 -2.30278 X12 -2.51989 0.00001 0.00000 0.00080 0.00082 -2.51907 Y12 -1.53246 -0.00001 0.00000 0.00014 0.00012 -1.53234 Z12 -2.45521 -0.00003 0.00000 -0.00157 -0.00157 -2.45677 X13 0.35444 0.00001 0.00000 0.00155 0.00158 0.35601 Y13 -2.48007 0.00002 0.00000 0.00111 0.00111 -2.47896 Z13 -4.05427 0.00001 0.00000 0.00032 0.00032 -4.05395 X14 -0.48531 0.00002 0.00000 0.00083 0.00085 -0.48446 Y14 -1.79525 0.00006 0.00000 0.00115 0.00115 -1.79410 Z14 2.30279 -0.00004 0.00000 0.00000 0.00000 2.30278 X15 0.35444 0.00001 0.00000 0.00155 0.00158 0.35601 Y15 -2.48007 0.00002 0.00000 0.00111 0.00111 -2.47896 Z15 4.05427 -0.00001 0.00000 -0.00032 -0.00032 4.05395 X16 -2.51989 0.00001 0.00000 0.00080 0.00082 -2.51907 Y16 -1.53246 -0.00001 0.00000 0.00014 0.00012 -1.53234 Z16 2.45521 0.00003 0.00000 0.00157 0.00157 2.45677 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.003026 0.001800 NO RMS Displacement 0.001109 0.001200 YES Predicted change in Energy=-6.598064D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RB3LYP|6-31G(d)|C6H10|XZ7013|08-De c-2015|0||# freq b3lyp/6-31g(d) geom=connectivity integral=grid=ultraf ine||chairTS 631G freq||0,1|C,-0.256815,1.431857,0.|H,-1.273824,1.8254 62,0.|C,0.256815,0.950005,1.218582|H,1.333469,0.810941,1.299239|H,-0.1 87559,1.312396,2.145429|C,0.256815,0.950005,-1.218582|H,-0.187559,1.31 2396,-2.145429|H,1.333469,0.810941,-1.299239|C,0.256815,-1.431857,0.|H ,1.273824,-1.825462,0.|C,-0.256815,-0.950005,-1.218582|H,-1.333469,-0. 810941,-1.299239|H,0.187559,-1.312396,-2.145429|C,-0.256815,-0.950005, 1.218582|H,0.187559,-1.312396,2.145429|H,-1.333469,-0.810941,1.299239| |Version=EM64W-G09RevD.01|State=1-AG|HF=-234.5569303|RMSD=6.017e-009|R MSF=4.461e-005|ZeroPoint=0.1420176|Thermal=0.1479474|Dipole=0.,0.,0.|D ipoleDeriv=0.0704661,-0.2996456,0.,-0.0284687,-0.6924803,0.,0.,0.,0.02 29363,-0.1153483,0.1381922,0.,0.0414353,0.1305626,0.,0.,0.,0.0124557,0 .1129012,0.0798025,0.0789545,-0.0457229,0.2134649,0.0452845,-0.0638064 ,0.1367683,0.0522,-0.1095039,-0.018263,-0.0425412,0.0277916,0.0096062, -0.0095905,0.0128624,-0.0289119,0.0120297,0.0190438,0.0191872,0.029388 1,0.0114479,0.0578877,-0.1229733,0.0341599,-0.0583873,-0.0819257,0.112 9012,0.0798025,-0.0789545,-0.0457229,0.2134649,-0.0452845,0.0638064,-0 .1367683,0.0522,0.0190438,0.0191872,-0.0293881,0.0114479,0.0578877,0.1 229733,-0.0341599,0.0583873,-0.0819257,-0.1095039,-0.018263,0.0425412, 0.0277916,0.0096062,0.0095905,-0.0128624,0.0289119,0.0120297,0.0704661 ,-0.2996456,0.,-0.0284687,-0.6924803,0.,0.,0.,0.0229363,-0.1153483,0.1 381922,0.,0.0414353,0.1305626,0.,0.,0.,0.0124557,0.1129012,0.0798025,0 .0789545,-0.0457229,0.2134649,0.0452846,-0.0638064,0.1367683,0.0522,-0 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WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 0 days 0 hours 2 minutes 11.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 13:00:45 2015.