Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6432. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 08-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\sth13\Desktop\Computation\Tutotial\Chair and Boat\Boat _ts_3_freq.chk Default route: MaxDisk=10GB ---------------------------------- # freq rhf/3-21g geom=connectivity ---------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.69155 1.00463 1.06927 C -0.37147 0.18224 1.38967 C -0.37147 -1.16168 1.06979 C -0.37147 -1.16168 -1.06979 C -0.37147 0.18224 -1.38967 C 0.69155 1.00463 -1.06927 H 0.63008 2.05677 1.27568 H -1.32451 0.64994 1.56705 H -1.32451 0.64994 -1.56705 H 1.68624 0.5998 -1.09568 H 0.63008 2.05677 -1.27568 H 1.68624 0.5998 1.09568 H -1.24097 -1.75714 1.27668 H 0.55752 -1.70048 1.09592 H 0.55752 -1.70048 -1.09592 H -1.24097 -1.75714 -1.27668 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 0.691551 1.004630 1.069275 2 6 0 -0.371472 0.182238 1.389666 3 6 0 -0.371472 -1.161683 1.069793 4 6 0 -0.371472 -1.161683 -1.069793 5 6 0 -0.371472 0.182238 -1.389666 6 6 0 0.691551 1.004630 -1.069275 7 1 0 0.630075 2.056775 1.275685 8 1 0 -1.324511 0.649936 1.567053 9 1 0 -1.324511 0.649936 -1.567053 10 1 0 1.686239 0.599805 -1.095685 11 1 0 0.630075 2.056775 -1.275685 12 1 0 1.686239 0.599805 1.095685 13 1 0 -1.240968 -1.757140 1.276676 14 1 0 0.557518 -1.700485 1.095919 15 1 0 0.557518 -1.700485 -1.095919 16 1 0 -1.240968 -1.757140 -1.276676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381665 0.000000 3 C 2.413075 1.381464 0.000000 4 C 3.224677 2.802688 2.139585 0.000000 5 C 2.802274 2.779333 2.802688 1.381464 0.000000 6 C 2.138549 2.802274 3.224677 2.413075 1.381665 7 H 1.073961 2.128374 3.376975 4.106437 3.408971 8 H 2.106679 1.076332 2.106541 3.338143 3.141531 9 H 3.337744 3.141531 3.338143 2.106541 1.076332 10 H 2.416679 3.253538 3.467896 2.708816 2.120133 11 H 2.570918 3.408971 4.106437 3.376975 2.128374 12 H 1.074237 2.120133 2.708816 3.467896 3.253538 13 H 3.377131 2.128374 1.073961 2.572257 3.409778 14 H 2.708565 2.119894 1.074249 2.417361 3.253582 15 H 3.467517 3.253582 2.417361 1.074249 2.119894 16 H 4.106761 3.409778 2.572257 1.073961 2.128374 6 7 8 9 10 6 C 0.000000 7 H 2.570918 0.000000 8 H 3.337744 2.425798 0.000000 9 H 2.106679 3.725689 3.134106 0.000000 10 H 1.074237 2.976850 4.019615 3.047838 0.000000 11 H 1.073961 2.551369 3.725689 2.425798 1.808492 12 H 2.416679 1.808492 3.047838 4.019615 2.191370 13 H 4.106761 4.248146 2.425966 3.726632 4.444302 14 H 3.467517 3.762257 3.047700 4.019692 3.371716 15 H 2.708565 4.443733 4.019692 3.047700 2.562293 16 H 3.377131 4.955934 3.726632 2.425966 3.762510 11 12 13 14 15 11 H 0.000000 12 H 2.976850 0.000000 13 H 4.955934 3.762510 0.000000 14 H 4.443733 2.562293 1.808434 0.000000 15 H 3.762257 3.371716 2.977745 2.191837 0.000000 16 H 4.248146 4.444302 2.553351 2.977745 1.808434 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.691551 -1.004630 1.069275 2 6 0 0.371472 -0.182238 1.389666 3 6 0 0.371472 1.161683 1.069793 4 6 0 0.371472 1.161683 -1.069793 5 6 0 0.371472 -0.182238 -1.389666 6 6 0 -0.691551 -1.004630 -1.069275 7 1 0 -0.630075 -2.056775 1.275685 8 1 0 1.324511 -0.649936 1.567053 9 1 0 1.324511 -0.649936 -1.567053 10 1 0 -1.686239 -0.599805 -1.095685 11 1 0 -0.630075 -2.056775 -1.275685 12 1 0 -1.686239 -0.599805 1.095685 13 1 0 1.240968 1.757140 1.276676 14 1 0 -0.557518 1.700485 1.095919 15 1 0 -0.557518 1.700485 -1.095919 16 1 0 1.240968 1.757140 -1.276676 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5342795 3.7605694 2.3805926 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8425179597 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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") The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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. SCF Done: E(RHF) = -231.602802299 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.71D+01 4.03D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.03D+00 3.80D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.92D-01 1.69D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.16D-03 6.10D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.64D-04 2.83D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.02D-05 1.02D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.66D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.57D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.48D-11 2.66D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 3.51D-12 6.18D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.36D-13 1.89D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 31 with 3 vectors. 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 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=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.96D-02 8.38D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 2.46D-03 1.23D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 3.97D-05 1.10D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 2.80D-07 9.68D-05. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 2.73D-09 1.43D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 2.68D-11 1.51D-06. 24 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 2.07D-13 1.02D-07. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.21D-15 5.84D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 172 with 27 vectors. Isotropic polarizability for W= 0.000000 62.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16955 -11.16899 -11.16866 -11.16838 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09239 -1.03902 -0.94475 -0.87851 Alpha occ. eigenvalues -- -0.77590 -0.72505 -0.66473 -0.62734 -0.61204 Alpha occ. eigenvalues -- -0.56340 -0.54070 -0.52291 -0.50444 -0.48522 Alpha occ. eigenvalues -- -0.47654 -0.31369 -0.29201 Alpha virt. eigenvalues -- 0.14548 0.17090 0.26438 0.28742 0.30575 Alpha virt. eigenvalues -- 0.31837 0.34077 0.35695 0.37633 0.38695 Alpha virt. eigenvalues -- 0.38925 0.42535 0.43026 0.48100 0.53542 Alpha virt. eigenvalues -- 0.59315 0.63308 0.84097 0.87187 0.96817 Alpha virt. eigenvalues -- 0.96898 0.98632 1.00493 1.01019 1.07035 Alpha virt. eigenvalues -- 1.08311 1.09478 1.13001 1.16175 1.18665 Alpha virt. eigenvalues -- 1.25684 1.25770 1.31734 1.32587 1.32646 Alpha virt. eigenvalues -- 1.36831 1.37299 1.37348 1.40833 1.41340 Alpha virt. eigenvalues -- 1.43863 1.46652 1.47391 1.61242 1.78573 Alpha virt. eigenvalues -- 1.84857 1.86696 1.97405 2.11064 2.63499 Alpha virt. eigenvalues -- 2.69588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342531 0.439031 -0.105730 -0.020005 -0.033100 0.081357 2 C 0.439031 5.281999 0.439468 -0.033032 -0.086147 -0.033100 3 C -0.105730 0.439468 5.342256 0.080844 -0.033032 -0.020005 4 C -0.020005 -0.033032 0.080844 5.342256 0.439468 -0.105730 5 C -0.033100 -0.086147 -0.033032 0.439468 5.281999 0.439031 6 C 0.081357 -0.033100 -0.020005 -0.105730 0.439031 5.342531 7 H 0.392441 -0.044191 0.003244 0.000121 0.000419 -0.009537 8 H -0.043497 0.407750 -0.043496 0.000474 -0.000293 0.000477 9 H 0.000477 -0.000293 0.000474 -0.043496 0.407750 -0.043497 10 H -0.016358 -0.000073 0.000333 0.000912 -0.054284 0.395157 11 H -0.009537 0.000419 0.000121 0.003244 -0.044191 0.392441 12 H 0.395157 -0.054284 0.000912 0.000333 -0.000073 -0.016358 13 H 0.003243 -0.044183 0.392458 -0.009477 0.000416 0.000120 14 H 0.000907 -0.054337 0.395179 -0.016308 -0.000076 0.000333 15 H 0.000333 -0.000076 -0.016308 0.395179 -0.054337 0.000907 16 H 0.000120 0.000416 -0.009477 0.392458 -0.044183 0.003243 7 8 9 10 11 12 1 C 0.392441 -0.043497 0.000477 -0.016358 -0.009537 0.395157 2 C -0.044191 0.407750 -0.000293 -0.000073 0.000419 -0.054284 3 C 0.003244 -0.043496 0.000474 0.000333 0.000121 0.000912 4 C 0.000121 0.000474 -0.043496 0.000912 0.003244 0.000333 5 C 0.000419 -0.000293 0.407750 -0.054284 -0.044191 -0.000073 6 C -0.009537 0.000477 -0.043497 0.395157 0.392441 -0.016358 7 H 0.468322 -0.002370 -0.000007 0.000229 -0.000084 -0.023490 8 H -0.002370 0.469840 0.000041 -0.000006 -0.000007 0.002375 9 H -0.000007 0.000041 0.469840 0.002375 -0.002370 -0.000006 10 H 0.000229 -0.000006 0.002375 0.477467 -0.023490 -0.001588 11 H -0.000084 -0.000007 -0.002370 -0.023490 0.468322 0.000229 12 H -0.023490 0.002375 -0.000006 -0.001588 0.000229 0.477467 13 H -0.000058 -0.002371 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002377 -0.000006 -0.000070 -0.000004 0.001745 15 H -0.000004 -0.000006 0.002377 0.001745 -0.000029 -0.000070 16 H -0.000001 -0.000007 -0.002371 -0.000029 -0.000058 -0.000004 13 14 15 16 1 C 0.003243 0.000907 0.000333 0.000120 2 C -0.044183 -0.054337 -0.000076 0.000416 3 C 0.392458 0.395179 -0.016308 -0.009477 4 C -0.009477 -0.016308 0.395179 0.392458 5 C 0.000416 -0.000076 -0.054337 -0.044183 6 C 0.000120 0.000333 0.000907 0.003243 7 H -0.000058 -0.000029 -0.000004 -0.000001 8 H -0.002371 0.002377 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002377 -0.002371 10 H -0.000004 -0.000070 0.001745 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000058 12 H -0.000029 0.001745 -0.000070 -0.000004 13 H 0.468302 -0.023509 0.000227 -0.000082 14 H -0.023509 0.477532 -0.001583 0.000227 15 H 0.000227 -0.001583 0.477532 -0.023509 16 H -0.000082 0.000227 -0.023509 0.468302 Mulliken charges: 1 1 C -0.427370 2 C -0.219367 3 C -0.427241 4 C -0.427241 5 C -0.219367 6 C -0.427370 7 H 0.214995 8 H 0.208719 9 H 0.208719 10 H 0.217685 11 H 0.214995 12 H 0.217685 13 H 0.214955 14 H 0.217623 15 H 0.217623 16 H 0.214955 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005310 2 C -0.010647 3 C 0.005337 4 C 0.005337 5 C -0.010647 6 C 0.005310 APT charges: 1 1 C 0.064550 2 C -0.169268 3 C 0.064483 4 C 0.064483 5 C -0.169268 6 C 0.064550 7 H 0.004953 8 H 0.022897 9 H 0.022897 10 H 0.003659 11 H 0.004953 12 H 0.003659 13 H 0.005047 14 H 0.003680 15 H 0.003680 16 H 0.005047 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073162 2 C -0.146372 3 C 0.073210 4 C 0.073210 5 C -0.146372 6 C 0.073162 Electronic spatial extent (au): = 587.7213 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1428 Y= 0.0694 Z= 0.0000 Tot= 0.1588 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.0634 YY= -35.7952 ZZ= -44.8249 XY= 0.1718 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8311 YY= 3.0993 ZZ= -5.9304 XY= 0.1718 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2837 YYY= -1.3892 ZZZ= 0.0000 XYY= 0.2893 XXY= 1.3886 XXZ= 0.0000 XZZ= 2.0203 YZZ= -0.9861 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -133.5266 YYYY= -267.3325 ZZZZ= -435.0058 XXXY= -44.7572 XXXZ= 0.0000 YYYX= -41.7269 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -66.2890 XXZZ= -83.8283 YYZZ= -108.5927 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -16.0039 N-N= 2.288425179597D+02 E-N=-9.960301389300D+02 KE= 2.312132568353D+02 Symmetry A' KE= 1.154360251410D+02 Symmetry A" KE= 1.157772316942D+02 Exact polarizability: 54.959 9.445 69.601 0.000 0.000 63.714 Approx polarizability: 52.734 10.492 69.005 0.000 0.000 59.549 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 --- -840.5090 -7.3971 0.0007 0.0010 0.0011 5.3404 Low frequencies --- 8.0531 155.3446 382.4195 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4889153 0.9978329 6.2644561 Diagonal vibrational hyperpolarizability: -4.9795068 10.7454342 0.0000000 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 -- -840.5090 155.3445 382.4195 Red. masses -- 8.4507 2.2243 5.3831 Frc consts -- 3.5175 0.0316 0.4638 IR Inten -- 1.6416 0.0000 0.0605 Raman Activ -- 27.0101 0.1933 41.6616 Depolar (P) -- 0.7499 0.7500 0.1865 Depolar (U) -- 0.8571 0.8571 0.3143 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.04 0.40 0.12 -0.11 0.01 0.00 -0.01 0.28 2 6 -0.05 -0.11 0.00 0.02 0.04 0.00 0.00 0.00 0.19 3 6 0.00 0.07 -0.40 -0.16 0.03 -0.01 0.01 0.01 0.28 4 6 0.00 0.07 0.40 0.16 -0.03 -0.01 0.01 0.01 -0.28 5 6 -0.05 -0.11 0.00 -0.02 -0.04 0.00 0.00 0.00 -0.19 6 6 0.05 0.04 -0.40 -0.12 0.11 0.01 0.00 -0.01 -0.28 7 1 0.02 -0.03 0.02 0.31 -0.11 -0.05 -0.02 -0.01 0.28 8 1 -0.02 -0.05 0.00 0.08 0.17 0.00 -0.03 0.01 0.36 9 1 -0.02 -0.05 0.00 -0.08 -0.17 0.00 -0.03 0.01 -0.36 10 1 0.05 0.04 0.27 -0.06 0.27 0.12 0.00 0.00 -0.07 11 1 0.02 -0.03 -0.02 -0.31 0.11 -0.05 -0.02 -0.01 -0.28 12 1 0.05 0.04 -0.27 0.06 -0.27 0.12 0.00 0.00 0.07 13 1 -0.03 0.00 -0.02 -0.28 0.18 0.05 0.00 0.02 0.28 14 1 0.00 0.07 0.27 -0.25 -0.12 -0.12 0.00 0.00 0.08 15 1 0.00 0.07 -0.27 0.25 0.12 -0.12 0.00 0.00 -0.08 16 1 -0.03 0.00 0.02 0.28 -0.18 0.05 0.00 0.02 -0.28 4 5 6 A" A" A' Frequencies -- 395.4279 441.9771 459.3165 Red. masses -- 4.5478 2.1405 2.1543 Frc consts -- 0.4190 0.2464 0.2678 IR Inten -- 0.0002 12.3049 0.0031 Raman Activ -- 21.0419 18.1000 1.7608 Depolar (P) -- 0.7500 0.7500 0.1233 Depolar (U) -- 0.8571 0.8571 0.2195 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.13 -0.21 0.08 -0.04 -0.08 0.02 -0.06 -0.07 2 6 0.06 0.12 0.00 -0.01 0.00 0.15 -0.11 0.05 0.14 3 6 0.03 0.17 0.21 0.08 -0.03 -0.08 0.07 0.02 -0.07 4 6 -0.03 -0.17 0.21 -0.08 0.03 -0.08 0.07 0.02 0.07 5 6 -0.06 -0.12 0.00 0.01 0.00 0.15 -0.11 0.05 -0.14 6 6 -0.11 -0.13 -0.21 -0.08 0.04 -0.08 0.02 -0.06 0.07 7 1 0.10 0.12 -0.23 0.09 -0.04 -0.04 0.13 -0.04 0.03 8 1 0.07 0.15 0.00 -0.06 0.03 0.54 -0.16 0.08 0.47 9 1 -0.07 -0.15 0.00 0.06 -0.03 0.54 -0.16 0.08 -0.47 10 1 -0.11 -0.13 -0.22 -0.05 0.10 -0.24 -0.04 -0.21 0.18 11 1 -0.10 -0.12 -0.23 -0.09 0.04 -0.04 0.13 -0.04 -0.03 12 1 0.11 0.13 -0.22 0.05 -0.10 -0.24 -0.04 -0.21 -0.18 13 1 0.04 0.16 0.23 0.08 -0.04 -0.04 0.11 -0.08 0.03 14 1 0.04 0.17 0.22 0.11 0.02 -0.24 0.14 0.16 -0.18 15 1 -0.04 -0.17 0.22 -0.11 -0.02 -0.24 0.14 0.16 0.18 16 1 -0.04 -0.16 0.23 -0.08 0.04 -0.04 0.11 -0.08 -0.03 7 8 9 A" A' A' Frequencies -- 459.6368 494.2586 858.6338 Red. masses -- 1.7176 1.8147 1.4377 Frc consts -- 0.2138 0.2612 0.6245 IR Inten -- 2.6935 0.0420 0.1283 Raman Activ -- 0.6766 8.2221 5.1515 Depolar (P) -- 0.7500 0.2006 0.7292 Depolar (U) -- 0.8571 0.3342 0.8434 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.09 -0.02 0.02 0.08 -0.05 0.00 0.04 0.00 2 6 0.11 -0.05 0.03 0.07 -0.04 0.10 0.00 0.00 0.13 3 6 -0.06 -0.07 -0.02 -0.05 -0.07 -0.05 -0.03 -0.03 0.00 4 6 0.06 0.07 -0.02 -0.05 -0.07 0.05 -0.03 -0.03 0.00 5 6 -0.11 0.05 0.03 0.07 -0.04 -0.10 0.00 0.00 -0.13 6 6 -0.01 -0.09 -0.02 0.02 0.08 0.05 0.00 0.04 0.00 7 1 -0.27 0.09 0.03 -0.24 0.08 0.01 0.13 -0.03 -0.38 8 1 0.09 -0.04 0.13 0.04 -0.02 0.32 0.06 -0.03 -0.23 9 1 -0.09 0.04 0.13 0.04 -0.02 -0.32 0.06 -0.03 0.23 10 1 -0.12 -0.35 -0.09 0.11 0.30 0.12 -0.04 -0.07 -0.21 11 1 0.27 -0.09 0.03 -0.24 0.08 -0.01 0.13 -0.03 0.38 12 1 0.12 0.35 -0.09 0.11 0.30 -0.12 -0.04 -0.07 0.21 13 1 -0.23 0.16 0.03 -0.21 0.14 0.01 0.10 -0.08 -0.38 14 1 -0.20 -0.30 -0.09 -0.17 -0.27 -0.12 0.03 0.07 0.21 15 1 0.20 0.30 -0.09 -0.17 -0.27 0.12 0.03 0.07 -0.21 16 1 0.23 -0.16 0.03 -0.21 0.14 -0.01 0.10 -0.08 0.38 10 11 12 A' A" A' Frequencies -- 865.8003 872.1009 886.2211 Red. masses -- 1.2610 1.4588 1.0883 Frc consts -- 0.5569 0.6537 0.5036 IR Inten -- 15.9229 72.3349 7.4319 Raman Activ -- 1.1275 6.2208 0.6235 Depolar (P) -- 0.7499 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 -0.04 -0.01 0.03 -0.03 -0.02 0.03 0.01 2 6 -0.03 -0.06 0.00 0.00 0.00 0.13 -0.01 -0.01 0.00 3 6 -0.02 0.04 0.04 -0.03 -0.02 -0.03 0.04 0.00 -0.01 4 6 -0.02 0.04 -0.04 0.03 0.02 -0.03 0.04 0.00 0.01 5 6 -0.03 -0.06 0.00 0.00 0.00 0.13 -0.01 -0.01 0.00 6 6 0.04 0.01 0.04 0.01 -0.03 -0.03 -0.02 0.03 -0.01 7 1 -0.07 -0.04 -0.29 0.03 -0.03 -0.38 0.21 -0.03 -0.37 8 1 -0.03 -0.06 0.00 0.08 -0.04 -0.39 -0.04 -0.08 0.00 9 1 -0.03 -0.06 0.00 -0.08 0.04 -0.39 -0.04 -0.08 0.00 10 1 0.08 0.09 0.37 0.02 0.01 0.12 -0.09 -0.15 -0.18 11 1 -0.07 -0.04 0.29 -0.03 0.03 -0.38 0.21 -0.03 0.37 12 1 0.08 0.09 -0.37 -0.02 -0.01 0.12 -0.09 -0.15 0.18 13 1 0.01 -0.08 0.29 0.04 -0.01 -0.38 -0.15 0.15 0.37 14 1 0.03 0.12 0.37 -0.01 0.02 0.12 -0.07 -0.17 -0.18 15 1 0.03 0.12 -0.37 0.01 -0.02 0.12 -0.07 -0.17 0.18 16 1 0.01 -0.08 -0.29 -0.04 0.01 -0.38 -0.15 0.15 -0.37 13 14 15 A" A" A' Frequencies -- 981.4473 1085.3568 1105.5644 Red. masses -- 1.2303 1.0419 1.8314 Frc consts -- 0.6982 0.7231 1.3188 IR Inten -- 0.0003 0.0002 2.6457 Raman Activ -- 0.7750 3.8452 7.2711 Depolar (P) -- 0.7500 0.7500 0.0441 Depolar (U) -- 0.8571 0.8571 0.0844 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 0.00 -0.02 0.02 -0.01 0.04 0.10 0.04 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.01 -0.11 3 6 0.07 0.00 0.00 0.03 0.00 0.01 -0.05 -0.09 0.04 4 6 -0.07 0.00 0.00 -0.03 0.00 0.01 -0.05 -0.09 -0.04 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 0.01 0.11 6 6 0.05 -0.05 0.00 0.02 -0.02 -0.01 0.04 0.10 -0.04 7 1 0.22 0.02 -0.27 0.20 0.08 0.25 0.30 0.08 -0.18 8 1 -0.06 -0.13 0.00 -0.09 -0.17 0.00 -0.10 0.05 0.41 9 1 0.06 0.13 0.00 0.09 0.17 0.00 -0.10 0.05 -0.41 10 1 0.13 0.16 0.27 0.12 0.23 -0.24 -0.02 -0.07 0.09 11 1 -0.22 -0.02 -0.27 -0.20 -0.08 0.25 0.30 0.08 0.18 12 1 -0.13 -0.16 0.27 -0.12 -0.23 -0.24 -0.02 -0.07 -0.09 13 1 -0.12 0.18 0.27 -0.06 0.20 -0.25 0.12 -0.29 -0.18 14 1 -0.05 -0.20 -0.27 -0.11 -0.23 0.24 0.04 0.06 -0.09 15 1 0.05 0.20 -0.27 0.11 0.23 0.24 0.04 0.06 0.09 16 1 0.12 -0.18 0.27 0.06 -0.20 -0.25 0.12 -0.29 0.18 16 17 18 A' A" A' Frequencies -- 1119.4413 1130.8838 1160.8734 Red. masses -- 1.0765 1.9156 1.2607 Frc consts -- 0.7948 1.4434 1.0010 IR Inten -- 0.2026 26.2496 0.1557 Raman Activ -- 0.0002 0.1144 19.2415 Depolar (P) -- 0.4137 0.7500 0.3228 Depolar (U) -- 0.5853 0.8571 0.4881 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.01 0.05 0.13 -0.01 0.03 0.05 -0.03 2 6 0.00 0.00 0.00 -0.03 0.01 -0.03 -0.02 0.01 0.03 3 6 0.04 0.00 0.01 -0.07 -0.12 -0.01 -0.02 -0.06 -0.03 4 6 0.04 0.00 -0.01 0.07 0.12 -0.01 -0.02 -0.06 0.03 5 6 0.00 0.00 0.00 0.03 -0.01 -0.03 -0.02 0.01 -0.03 6 6 -0.02 0.03 0.01 -0.05 -0.13 -0.01 0.03 0.05 0.03 7 1 0.21 0.08 0.19 0.38 0.17 0.05 0.18 0.14 0.36 8 1 -0.12 -0.24 0.00 -0.07 0.03 0.18 0.00 0.00 -0.13 9 1 -0.12 -0.24 0.00 0.07 -0.03 0.18 0.00 0.00 0.13 10 1 -0.12 -0.22 0.25 0.03 0.08 0.17 0.00 -0.03 -0.24 11 1 0.21 0.08 -0.19 -0.38 -0.17 0.05 0.18 0.14 -0.36 12 1 -0.12 -0.22 -0.25 -0.03 -0.08 0.17 0.00 -0.03 0.24 13 1 -0.06 0.22 -0.19 0.10 -0.40 0.05 0.00 -0.22 0.36 14 1 -0.10 -0.23 0.25 0.05 0.07 0.17 0.02 0.02 0.24 15 1 -0.10 -0.23 -0.25 -0.05 -0.07 0.17 0.02 0.02 -0.24 16 1 -0.06 0.22 0.19 -0.10 0.40 0.05 0.00 -0.22 -0.36 19 20 21 A" A' A" Frequencies -- 1162.5765 1188.2457 1198.5698 Red. masses -- 1.2206 1.2167 1.2363 Frc consts -- 0.9720 1.0122 1.0464 IR Inten -- 31.6164 0.0000 0.0021 Raman Activ -- 2.9858 5.3101 6.9328 Depolar (P) -- 0.7500 0.1451 0.7500 Depolar (U) -- 0.8571 0.2534 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 -0.04 -0.03 -0.02 0.00 -0.01 -0.07 2 6 0.03 -0.02 -0.06 0.05 -0.02 -0.03 -0.01 -0.01 0.00 3 6 -0.02 0.03 0.03 0.00 0.05 -0.02 0.00 -0.01 0.07 4 6 0.02 -0.03 0.03 0.00 0.05 0.02 0.00 0.01 0.07 5 6 -0.03 0.02 -0.06 0.05 -0.02 0.03 0.01 0.01 0.00 6 6 0.03 0.00 0.03 -0.04 -0.03 0.02 0.00 0.01 -0.07 7 1 -0.01 -0.07 -0.35 -0.04 -0.04 -0.03 -0.01 0.06 0.33 8 1 -0.05 0.02 0.46 -0.02 0.01 0.44 -0.01 -0.01 0.00 9 1 0.05 -0.02 0.46 -0.02 0.01 -0.44 0.01 0.01 0.00 10 1 0.04 0.01 0.09 -0.03 -0.01 -0.38 -0.01 -0.02 0.36 11 1 0.01 0.07 -0.35 -0.04 -0.04 0.03 0.01 -0.06 0.33 12 1 -0.04 -0.01 0.09 -0.03 -0.01 0.38 0.01 0.02 0.36 13 1 0.05 0.05 -0.35 0.00 0.06 -0.03 0.06 0.03 -0.33 14 1 -0.02 0.03 0.09 -0.01 0.03 0.38 0.01 0.02 -0.37 15 1 0.02 -0.03 0.09 -0.01 0.03 -0.38 -0.01 -0.02 -0.37 16 1 -0.05 -0.05 -0.35 0.00 0.06 0.03 -0.06 -0.03 -0.33 22 23 24 A" A' A" Frequencies -- 1218.8608 1396.5106 1403.0134 Red. masses -- 1.2704 1.4489 2.0927 Frc consts -- 1.1120 1.6649 2.4271 IR Inten -- 20.3996 3.5654 2.0926 Raman Activ -- 3.2492 7.0450 2.6343 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.07 -0.07 -0.02 0.02 0.09 -0.02 0.03 2 6 0.00 0.00 -0.02 0.04 0.09 0.00 -0.15 0.07 -0.04 3 6 -0.01 -0.03 0.07 0.03 -0.06 -0.02 0.07 -0.06 0.03 4 6 0.01 0.03 0.07 0.03 -0.06 0.02 -0.07 0.06 0.03 5 6 0.00 0.00 -0.02 0.04 0.09 0.00 0.15 -0.07 -0.04 6 6 -0.02 -0.03 0.07 -0.07 -0.02 -0.02 -0.09 0.02 0.03 7 1 0.11 0.00 -0.14 -0.09 -0.05 -0.11 -0.06 -0.05 -0.15 8 1 0.02 -0.01 -0.14 0.22 0.45 0.00 -0.16 0.07 -0.04 9 1 -0.02 0.01 -0.14 0.22 0.45 0.00 0.16 -0.07 -0.04 10 1 0.02 0.06 -0.45 -0.13 -0.16 0.23 -0.24 -0.34 0.06 11 1 -0.11 0.00 -0.14 -0.09 -0.05 0.11 0.06 0.05 -0.15 12 1 -0.02 -0.06 -0.45 -0.13 -0.16 -0.23 0.24 0.34 0.06 13 1 0.06 -0.09 -0.13 0.01 -0.10 0.11 0.00 0.08 -0.15 14 1 0.03 0.05 -0.45 -0.04 -0.20 0.23 -0.12 -0.40 0.06 15 1 -0.03 -0.05 -0.45 -0.04 -0.20 -0.23 0.12 0.40 0.06 16 1 -0.06 0.09 -0.13 0.01 -0.10 -0.11 0.00 -0.08 -0.15 25 26 27 A' A" A' Frequencies -- 1417.6425 1423.5028 1582.9078 Red. masses -- 1.8746 1.3476 1.3355 Frc consts -- 2.2197 1.6089 1.9716 IR Inten -- 0.1045 0.0000 10.3886 Raman Activ -- 9.9150 8.7782 0.0160 Depolar (P) -- 0.0498 0.7500 0.7449 Depolar (U) -- 0.0949 0.8571 0.8538 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 0.01 -0.07 -0.01 -0.02 0.02 -0.02 0.02 2 6 -0.14 0.07 -0.03 0.03 0.06 0.00 0.05 0.10 0.00 3 6 0.07 -0.05 0.01 0.03 -0.06 0.02 -0.03 0.01 -0.02 4 6 0.07 -0.05 -0.01 -0.03 0.06 0.02 -0.03 0.01 0.02 5 6 -0.14 0.07 0.03 -0.03 -0.06 0.00 0.05 0.10 0.00 6 6 0.08 -0.03 -0.01 0.07 0.01 -0.02 0.02 -0.02 -0.02 7 1 -0.09 -0.05 -0.11 -0.08 -0.02 0.01 -0.30 -0.06 -0.08 8 1 -0.15 0.08 -0.02 0.27 0.56 0.00 -0.22 -0.44 0.00 9 1 -0.15 0.08 0.02 -0.27 -0.56 0.00 -0.22 -0.44 0.00 10 1 0.22 0.32 -0.20 0.13 0.15 -0.02 -0.04 -0.15 -0.01 11 1 -0.09 -0.05 0.11 0.08 0.02 0.01 -0.30 -0.06 0.08 12 1 0.22 0.32 0.20 -0.13 -0.15 -0.02 -0.04 -0.15 0.01 13 1 -0.02 0.10 -0.10 0.04 -0.07 -0.01 0.13 -0.27 0.08 14 1 -0.12 -0.38 0.20 -0.04 -0.20 0.03 -0.09 -0.12 -0.01 15 1 -0.12 -0.38 -0.20 0.04 0.20 0.03 -0.09 -0.12 0.01 16 1 -0.02 0.10 0.10 -0.04 0.07 -0.01 0.13 -0.27 -0.08 28 29 30 A" A" A' Frequencies -- 1599.7141 1671.3963 1686.9623 Red. masses -- 1.1987 1.2686 1.4320 Frc consts -- 1.8074 2.0880 2.4011 IR Inten -- 0.0000 0.5828 2.0505 Raman Activ -- 9.3142 3.5496 20.4006 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 0.06 0.04 0.01 -0.08 -0.07 0.01 2 6 -0.04 -0.08 0.00 -0.02 0.01 -0.02 0.05 0.07 0.01 3 6 0.02 -0.02 0.00 0.01 -0.07 0.01 -0.01 -0.03 -0.02 4 6 -0.02 0.02 0.00 -0.01 0.07 0.01 -0.01 -0.03 0.02 5 6 0.04 0.08 0.00 0.02 -0.01 -0.02 0.05 0.07 -0.01 6 6 0.03 0.00 0.00 -0.06 -0.04 0.01 -0.08 -0.07 -0.01 7 1 0.36 0.04 0.03 -0.37 0.01 -0.03 0.43 -0.05 -0.05 8 1 0.13 0.26 0.00 -0.03 0.02 0.00 -0.07 -0.19 0.00 9 1 -0.13 -0.26 0.00 0.03 -0.02 0.00 -0.07 -0.19 0.00 10 1 -0.08 -0.25 -0.05 0.08 0.32 0.04 0.13 0.44 0.11 11 1 -0.36 -0.04 0.03 0.37 -0.01 -0.03 0.43 -0.05 0.05 12 1 0.08 0.25 -0.05 -0.08 -0.32 0.04 0.13 0.44 -0.11 13 1 -0.19 0.31 -0.03 -0.23 0.29 -0.03 -0.06 0.01 0.06 14 1 0.15 0.22 0.05 0.20 0.26 0.04 0.06 0.10 0.05 15 1 -0.15 -0.22 0.05 -0.20 -0.26 0.04 0.06 0.10 -0.05 16 1 0.19 -0.31 -0.03 0.23 -0.29 -0.03 -0.06 0.01 -0.06 31 32 33 A' A" A" Frequencies -- 1687.2112 1747.2558 3302.1779 Red. masses -- 1.2941 2.8489 1.0700 Frc consts -- 2.1705 5.1245 6.8742 IR Inten -- 6.4867 0.0000 0.1992 Raman Activ -- 13.5877 21.9159 20.1001 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 -0.09 -0.10 -0.02 0.01 0.02 0.00 2 6 0.00 -0.05 0.02 0.10 0.20 0.00 0.04 -0.02 0.01 3 6 0.00 0.10 0.00 -0.02 -0.13 0.02 0.00 -0.02 0.00 4 6 0.00 0.10 0.00 0.02 0.13 0.02 0.00 0.02 0.00 5 6 0.00 -0.05 -0.02 -0.10 -0.20 0.00 -0.04 0.02 0.01 6 6 -0.03 -0.01 0.01 0.09 0.10 -0.02 -0.01 -0.02 0.00 7 1 0.20 0.02 0.04 0.18 -0.09 -0.01 0.02 -0.26 0.05 8 1 0.08 0.08 0.00 -0.17 -0.34 0.00 -0.47 0.23 -0.09 9 1 0.08 0.08 0.00 0.17 0.34 0.00 0.47 -0.23 -0.09 10 1 0.03 0.13 0.02 -0.07 -0.30 -0.01 0.18 -0.08 0.00 11 1 0.20 0.02 -0.04 -0.18 0.09 -0.01 -0.02 0.26 0.05 12 1 0.03 0.13 -0.02 0.07 0.30 -0.01 -0.18 0.08 0.00 13 1 0.30 -0.34 -0.02 -0.18 0.09 0.01 0.22 0.14 0.05 14 1 -0.26 -0.36 -0.10 0.20 0.24 0.02 -0.17 0.10 0.00 15 1 -0.26 -0.36 0.10 -0.20 -0.24 0.02 0.17 -0.10 0.00 16 1 0.30 -0.34 0.02 0.18 -0.09 0.01 -0.22 -0.14 0.05 34 35 36 A" A' A" Frequencies -- 3302.7694 3307.6018 3309.0517 Red. masses -- 1.0589 1.0813 1.0764 Frc consts -- 6.8058 6.9700 6.9441 IR Inten -- 0.0000 27.4869 31.2573 Raman Activ -- 27.1229 76.9718 2.6116 Depolar (P) -- 0.7500 0.7092 0.7500 Depolar (U) -- 0.8571 0.8299 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.00 -0.01 0.00 0.03 0.01 0.00 2 6 0.00 0.00 0.00 -0.05 0.02 -0.01 -0.03 0.02 -0.01 3 6 0.01 -0.03 0.00 0.01 0.01 0.00 0.01 -0.03 0.00 4 6 -0.01 0.03 0.00 0.01 0.01 0.00 -0.01 0.03 0.00 5 6 0.00 0.00 0.00 -0.05 0.02 0.01 0.03 -0.02 -0.01 6 6 0.03 0.01 0.00 0.00 -0.01 0.00 -0.03 -0.01 0.00 7 1 -0.03 0.30 -0.05 -0.01 0.18 -0.03 0.02 -0.19 0.03 8 1 0.00 0.00 0.00 0.57 -0.28 0.11 0.38 -0.19 0.07 9 1 0.00 0.00 0.00 0.57 -0.28 -0.11 -0.38 0.19 0.07 10 1 -0.36 0.15 0.00 0.06 -0.03 0.00 0.32 -0.13 0.00 11 1 0.03 -0.30 -0.05 -0.01 0.18 0.03 -0.02 0.19 0.03 12 1 0.36 -0.15 0.00 0.06 -0.03 0.00 -0.32 0.13 0.00 13 1 0.26 0.16 0.05 -0.15 -0.10 -0.03 0.16 0.10 0.03 14 1 -0.34 0.19 0.00 0.06 -0.03 0.00 -0.30 0.17 0.00 15 1 0.34 -0.19 0.00 0.06 -0.03 0.00 0.30 -0.17 0.00 16 1 -0.26 -0.16 0.05 -0.15 -0.10 0.03 -0.16 -0.10 0.03 37 38 39 A' A' A" Frequencies -- 3317.4149 3324.5936 3379.5721 Red. masses -- 1.0557 1.0646 1.1151 Frc consts -- 6.8452 6.9331 7.5036 IR Inten -- 31.0142 1.0065 0.0002 Raman Activ -- 0.2881 362.9170 23.4416 Depolar (P) -- 0.7436 0.0787 0.7500 Depolar (U) -- 0.8530 0.1460 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.01 -0.03 -0.02 0.00 -0.03 0.04 -0.01 2 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.03 0.01 0.00 0.03 0.00 0.05 0.01 0.01 4 6 0.00 0.03 -0.01 0.00 0.03 0.00 -0.05 -0.01 0.01 5 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 6 6 0.03 0.02 0.01 -0.03 -0.02 0.00 0.03 -0.04 -0.01 7 1 0.03 -0.33 0.06 -0.02 0.30 -0.05 0.02 -0.38 0.07 8 1 0.00 0.00 0.00 -0.20 0.10 -0.04 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.20 0.10 0.04 0.00 0.00 0.00 10 1 -0.33 0.14 0.00 0.33 -0.14 0.00 -0.28 0.11 0.00 11 1 0.03 -0.33 -0.06 -0.02 0.30 0.05 -0.02 0.38 0.07 12 1 -0.33 0.14 0.00 0.33 -0.14 0.00 0.28 -0.11 0.00 13 1 -0.28 -0.18 -0.06 -0.25 -0.17 -0.05 -0.32 -0.22 -0.07 14 1 0.32 -0.18 0.00 0.31 -0.18 0.00 -0.26 0.16 0.00 15 1 0.32 -0.18 0.00 0.31 -0.18 0.00 0.26 -0.16 0.00 16 1 -0.28 -0.18 0.06 -0.25 -0.17 0.05 0.32 0.22 -0.07 40 41 42 A" A' A' Frequencies -- 3383.6954 3396.6625 3403.5085 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5202 7.5723 7.6022 IR Inten -- 1.5801 12.4683 40.2466 Raman Activ -- 36.1561 92.0339 97.5024 Depolar (P) -- 0.7500 0.7500 0.6047 Depolar (U) -- 0.8571 0.8571 0.7536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 -0.01 -0.03 0.04 -0.01 0.03 -0.04 0.00 2 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 3 6 -0.05 -0.01 -0.01 0.05 0.00 0.01 0.05 0.00 0.00 4 6 0.05 0.01 -0.01 0.05 0.00 -0.01 0.05 0.00 0.00 5 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 6 6 0.02 -0.04 -0.01 -0.03 0.04 0.01 0.03 -0.04 0.00 7 1 0.02 -0.38 0.07 0.02 -0.35 0.07 -0.02 0.35 -0.06 8 1 0.13 -0.07 0.03 0.00 0.00 0.00 -0.12 0.06 -0.02 9 1 -0.13 0.07 0.03 0.00 0.00 0.00 -0.12 0.06 0.02 10 1 -0.28 0.11 0.00 0.31 -0.12 0.00 -0.32 0.12 0.00 11 1 -0.02 0.38 0.07 0.02 -0.35 -0.07 -0.02 0.35 0.06 12 1 0.28 -0.11 0.00 0.31 -0.12 0.00 -0.32 0.12 0.00 13 1 0.31 0.21 0.07 -0.29 -0.21 -0.07 -0.28 -0.20 -0.06 14 1 0.26 -0.16 0.00 -0.29 0.17 0.00 -0.29 0.18 0.00 15 1 -0.26 0.16 0.00 -0.29 0.17 0.00 -0.29 0.18 0.00 16 1 -0.31 -0.21 0.07 -0.29 -0.21 0.07 -0.28 -0.20 0.06 ------------------- - 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 -- 398.02160 479.91169 758.10585 X 0.00000 0.44052 0.89774 Y 0.00000 0.89774 -0.44052 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21761 0.18048 0.11425 Rotational constants (GHZ): 4.53428 3.76057 2.38059 1 imaginary frequencies ignored. Zero-point vibrational energy 398752.0 (Joules/Mol) 95.30400 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.51 550.22 568.93 635.91 660.85 (Kelvin) 661.31 711.13 1235.38 1245.69 1254.76 1275.07 1412.08 1561.58 1590.66 1610.62 1627.09 1670.24 1672.69 1709.62 1724.47 1753.67 2009.26 2018.62 2039.67 2048.10 2277.45 2301.63 2404.76 2427.16 2427.52 2513.91 4751.09 4751.94 4758.90 4760.98 4773.01 4783.34 4862.44 4868.38 4887.03 4896.88 Zero-point correction= 0.151877 (Hartree/Particle) Thermal correction to Energy= 0.157505 Thermal correction to Enthalpy= 0.158449 Thermal correction to Gibbs Free Energy= 0.123032 Sum of electronic and zero-point Energies= -231.450926 Sum of electronic and thermal Energies= -231.445298 Sum of electronic and thermal Enthalpies= -231.444354 Sum of electronic and thermal Free Energies= -231.479770 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.836 21.557 74.540 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.058 15.596 8.937 Vibration 1 0.620 1.897 2.606 Vibration 2 0.752 1.508 1.030 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.820 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.340 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.256542D-56 -56.590841 -130.305228 Total V=0 0.185096D+14 13.267396 30.549308 Vib (Bot) 0.644341D-69 -69.190884 -159.317898 Vib (Bot) 1 0.130324D+01 0.115024 0.264853 Vib (Bot) 2 0.471993D+00 -0.326065 -0.750792 Vib (Bot) 3 0.452246D+00 -0.344625 -0.793528 Vib (Bot) 4 0.390515D+00 -0.408362 -0.940288 Vib (Bot) 5 0.370516D+00 -0.431193 -0.992858 Vib (Bot) 6 0.370160D+00 -0.431610 -0.993820 Vib (Bot) 7 0.334215D+00 -0.475974 -1.095970 Vib (V=0) 0.464893D+01 0.667353 1.536638 Vib (V=0) 1 0.189586D+01 0.277807 0.639674 Vib (V=0) 2 0.118759D+01 0.074666 0.171924 Vib (V=0) 3 0.117419D+01 0.069737 0.160575 Vib (V=0) 4 0.113443D+01 0.054778 0.126131 Vib (V=0) 5 0.112232D+01 0.050117 0.115398 Vib (V=0) 6 0.112211D+01 0.050035 0.115209 Vib (V=0) 7 0.110141D+01 0.041951 0.096596 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136221D+06 5.134245 11.822037 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027165 -0.000068171 -0.000052275 2 6 -0.000026246 -0.000050727 0.000000833 3 6 0.000098615 0.000090924 0.000204046 4 6 0.000098615 0.000090924 -0.000204046 5 6 -0.000026246 -0.000050727 -0.000000833 6 6 -0.000027165 -0.000068171 0.000052275 7 1 -0.000018425 -0.000021484 0.000015963 8 1 -0.000029762 0.000016583 0.000009809 9 1 -0.000029762 0.000016583 -0.000009809 10 1 0.000013571 -0.000006893 -0.000029394 11 1 -0.000018425 -0.000021484 -0.000015963 12 1 0.000013571 -0.000006893 0.000029394 13 1 -0.000018715 0.000049841 -0.000036927 14 1 0.000008127 -0.000010072 -0.000029138 15 1 0.000008127 -0.000010072 0.000029138 16 1 -0.000018715 0.000049841 0.000036927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204046 RMS 0.000057602 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 --- -0.29532 0.00200 0.01294 0.01325 0.01569 Eigenvalues --- 0.01642 0.02296 0.02726 0.03242 0.03730 Eigenvalues --- 0.04343 0.04496 0.04591 0.05867 0.06304 Eigenvalues --- 0.08686 0.08960 0.09429 0.10103 0.10706 Eigenvalues --- 0.12085 0.17014 0.17220 0.18886 0.19087 Eigenvalues --- 0.19178 0.25770 0.26401 0.32086 0.34763 Eigenvalues --- 0.46085 0.54462 0.68667 0.70927 0.88217 Eigenvalues --- 1.02220 1.02848 1.04570 1.12875 1.25019 Eigenvalues --- 1.26002 1.39680 Eigenvalue 1 is -2.95D-01 should be greater than 0.000000 Eigenvector: Z6 Z1 Z4 Z3 Y5 1 -0.48043 0.48043 0.48005 -0.48005 0.12214 Y2 Y3 Y4 Z12 Z10 1 0.12214 -0.07034 -0.07034 -0.06080 0.06080 Angle between quadratic step and forces= 48.97 degrees. ClnCor: largest displacement from symmetrization is 4.94D-12 for atom 16. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 3.48D-15 for atom 7. TrRot= 0.000031 0.000003 0.000000 0.000006 0.000000 0.000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.30684 -0.00003 0.00000 0.00002 0.00003 1.30687 Y1 1.89848 -0.00007 0.00000 -0.00016 -0.00014 1.89834 Z1 2.02064 -0.00005 0.00000 0.00046 0.00046 2.02110 X2 -0.70198 -0.00003 0.00000 -0.00027 -0.00025 -0.70223 Y2 0.34438 -0.00005 0.00000 -0.00009 -0.00010 0.34428 Z2 2.62609 0.00000 0.00000 0.00025 0.00025 2.62634 X3 -0.70198 0.00010 0.00000 0.00043 0.00049 -0.70149 Y3 -2.19526 0.00009 0.00000 0.00027 0.00027 -2.19500 Z3 2.02161 0.00020 0.00000 0.00127 0.00127 2.02288 X4 -0.70198 0.00010 0.00000 0.00043 0.00049 -0.70149 Y4 -2.19526 0.00009 0.00000 0.00027 0.00027 -2.19500 Z4 -2.02161 -0.00020 0.00000 -0.00127 -0.00127 -2.02288 X5 -0.70198 -0.00003 0.00000 -0.00027 -0.00025 -0.70223 Y5 0.34438 -0.00005 0.00000 -0.00009 -0.00010 0.34428 Z5 -2.62609 0.00000 0.00000 -0.00025 -0.00025 -2.62634 X6 1.30684 -0.00003 0.00000 0.00002 0.00003 1.30687 Y6 1.89848 -0.00007 0.00000 -0.00016 -0.00014 1.89834 Z6 -2.02064 0.00005 0.00000 -0.00046 -0.00046 -2.02110 X7 1.19067 -0.00002 0.00000 -0.00014 -0.00015 1.19051 Y7 3.88674 -0.00002 0.00000 -0.00029 -0.00027 3.88647 Z7 2.41069 0.00002 0.00000 0.00106 0.00106 2.41176 X8 -2.50296 -0.00003 0.00000 -0.00035 -0.00033 -2.50329 Y8 1.22820 0.00002 0.00000 0.00000 -0.00003 1.22817 Z8 2.96130 0.00001 0.00000 0.00003 0.00003 2.96134 X9 -2.50296 -0.00003 0.00000 -0.00035 -0.00033 -2.50329 Y9 1.22820 0.00002 0.00000 0.00000 -0.00003 1.22817 Z9 -2.96130 -0.00001 0.00000 -0.00003 -0.00003 -2.96134 X10 3.18653 0.00001 0.00000 -0.00006 -0.00004 3.18649 Y10 1.13347 -0.00001 0.00000 -0.00039 -0.00034 1.13312 Z10 -2.07054 -0.00003 0.00000 -0.00094 -0.00094 -2.07148 X11 1.19067 -0.00002 0.00000 -0.00014 -0.00015 1.19051 Y11 3.88674 -0.00002 0.00000 -0.00029 -0.00027 3.88647 Z11 -2.41069 -0.00002 0.00000 -0.00106 -0.00106 -2.41176 X12 3.18653 0.00001 0.00000 -0.00006 -0.00004 3.18649 Y12 1.13347 -0.00001 0.00000 -0.00039 -0.00034 1.13312 Z12 2.07054 0.00003 0.00000 0.00094 0.00094 2.07148 X13 -2.34509 -0.00002 0.00000 -0.00018 -0.00011 -2.34519 Y13 -3.32051 0.00005 0.00000 0.00061 0.00058 -3.31993 Z13 2.41257 -0.00004 0.00000 -0.00078 -0.00078 2.41179 X14 1.05356 0.00001 0.00000 0.00030 0.00037 1.05392 Y14 -3.21345 -0.00001 0.00000 0.00001 0.00003 -3.21342 Z14 2.07099 -0.00003 0.00000 0.00027 0.00027 2.07126 X15 1.05356 0.00001 0.00000 0.00030 0.00037 1.05392 Y15 -3.21345 -0.00001 0.00000 0.00001 0.00003 -3.21342 Z15 -2.07099 0.00003 0.00000 -0.00027 -0.00027 -2.07126 X16 -2.34509 -0.00002 0.00000 -0.00018 -0.00011 -2.34519 Y16 -3.32051 0.00005 0.00000 0.00061 0.00058 -3.31993 Z16 -2.41257 0.00004 0.00000 0.00078 0.00078 -2.41179 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.001269 0.001800 YES RMS Displacement 0.000491 0.001200 YES Predicted change in Energy=-7.017900D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RHF|3-21G|C6H10|STH13|08-Dec-2015| 0||# freq rhf/3-21g geom=connectivity||Title Card Required||0,1|C,0.69 155114,1.00463032,1.06927456|C,-0.3714717,0.18223759,1.38966628|C,-0.3 714717,-1.16168303,1.06979253|C,-0.3714717,-1.16168303,-1.06979253|C,- 0.3714717,0.18223759,-1.38966628|C,0.69155114,1.00463032,-1.06927456|H ,0.63007505,2.05677461,1.27568468|H,-1.32451099,0.64993568,1.56705296| H,-1.32451099,0.64993568,-1.56705296|H,1.68623933,0.59980463,-1.095684 77|H,0.63007505,2.05677461,-1.27568468|H,1.68623933,0.59980463,1.09568 477|H,-1.24096759,-1.75713961,1.27667554|H,0.55751772,-1.70048464,1.09 591869|H,0.55751772,-1.70048464,-1.09591869|H,-1.24096759,-1.75713961, -1.27667554||Version=EM64W-G09RevD.01|State=1-A'|HF=-231.6028023|RMSD= 9.484e-009|RMSF=5.760e-005|ZeroPoint=0.1518766|Thermal=0.1575045|Dipol e=0.0561881,-0.0273093,0.|DipoleDeriv=0.034222,-0.0241924,0.1596698,-0 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Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 08 12:56:26 2015.