Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2808. 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 29-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 2\DA_TS_2_IRC_PRODUCT_F req.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; ------------------------ DA_TS_2_IRC_Product_Freq ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.06386 -1.38601 0.37316 C -1.28078 -0.68733 -0.19347 C -1.30994 0.63003 -0.19339 C -0.12508 1.38179 0.37327 C 1.19794 0.80747 -0.20652 C 1.23258 -0.75366 -0.20632 H -0.08189 -2.44587 0.15158 H -0.05651 -1.28106 1.45526 H -2.08994 -1.27422 -0.58402 H -2.14428 1.1806 -0.58386 H -0.19001 2.43985 0.15184 H -0.11295 1.27711 1.45535 H 1.29967 1.16466 -1.22369 H 2.03471 1.19897 0.35997 H 2.08567 -1.10752 0.3606 H 1.35047 -1.10623 -1.22336 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 -0.063860 -1.386010 0.373160 2 6 0 -1.280784 -0.687331 -0.193473 3 6 0 -1.309944 0.630030 -0.193386 4 6 0 -0.125083 1.381790 0.373265 5 6 0 1.197937 0.807470 -0.206523 6 6 0 1.232579 -0.753662 -0.206324 7 1 0 -0.081891 -2.445871 0.151575 8 1 0 -0.056513 -1.281063 1.455264 9 1 0 -2.089941 -1.274223 -0.584015 10 1 0 -2.144276 1.180595 -0.583857 11 1 0 -0.190011 2.439847 0.151836 12 1 0 -0.112954 1.277106 1.455351 13 1 0 1.299666 1.164660 -1.223685 14 1 0 2.034708 1.198971 0.359974 15 1 0 2.085671 -1.107519 0.360596 16 1 0 1.350471 -1.106228 -1.223355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513317 0.000000 3 C 2.436825 1.317684 0.000000 4 C 2.768477 2.436821 1.513318 0.000000 5 C 2.596058 2.894591 2.514185 1.554471 0.000000 6 C 1.554484 2.514271 2.894684 2.596021 1.561516 7 H 1.082927 2.156123 3.329907 3.834319 3.514317 8 H 1.087206 2.137684 2.818051 2.875102 2.949093 9 H 2.243587 1.073173 2.094556 3.439689 3.909743 10 H 3.439691 2.094556 1.073173 2.243591 3.384079 11 H 3.834329 3.329905 2.156123 1.082927 2.172435 12 H 2.875019 2.818060 2.137715 1.087206 2.168137 13 H 3.303791 3.339151 2.856118 2.151117 1.082844 14 H 3.329608 3.854468 3.437528 2.167555 1.083687 15 H 2.167533 3.437524 3.854371 3.329302 2.185607 16 H 2.151156 2.856507 3.339646 3.304041 2.172430 6 7 8 9 10 6 C 0.000000 7 H 2.172440 0.000000 8 H 2.168129 1.748436 0.000000 9 H 3.384195 2.438466 2.879850 0.000000 10 H 3.909863 4.236219 3.817922 2.455419 0.000000 11 H 3.514334 4.886914 3.944860 4.236216 2.438465 12 H 2.948837 3.944788 2.558792 3.817954 2.879922 13 H 2.172437 4.103166 3.872667 4.224543 3.502909 14 H 2.185607 4.219988 3.423950 4.901075 4.284281 15 H 1.083688 2.556013 2.411922 4.284369 4.901011 16 H 1.082845 2.395149 3.030705 3.503343 4.225136 11 12 13 14 15 11 H 0.000000 12 H 1.748444 0.000000 13 H 2.395266 3.030738 0.000000 14 H 2.555870 2.412138 1.746265 0.000000 15 H 4.219729 3.423285 2.879331 2.307053 0.000000 16 H 4.103521 3.872642 2.271456 2.879072 1.746259 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063255 -1.386038 0.373160 2 6 0 -1.280484 -0.687890 -0.193473 3 6 0 -1.310219 0.629458 -0.193386 4 6 0 -0.125686 1.381735 0.373265 5 6 0 1.197585 0.807993 -0.206523 6 6 0 1.232908 -0.753124 -0.206324 7 1 0 -0.080824 -2.445906 0.151575 8 1 0 -0.055954 -1.281087 1.455264 9 1 0 -2.089385 -1.275135 -0.584015 10 1 0 -2.144791 1.179659 -0.583857 11 1 0 -0.191076 2.439764 0.151836 12 1 0 -0.113511 1.277057 1.455351 13 1 0 1.299158 1.165227 -1.223685 14 1 0 2.034185 1.199859 0.359974 15 1 0 2.086154 -1.106609 0.360596 16 1 0 1.350954 -1.105639 -1.223355 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6694817 4.5673964 2.6349841 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 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 237.2404266600 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 5.55D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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. Keep R1 ints in memory in canonical form, NReq=4724606. 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) = -231.720373918 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0015 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 canonical form, NReq=4700561. 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= 1.82D+01 2.56D+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= 1.34D+00 3.22D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.82D-01 2.08D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.93D-03 2.30D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 4.00D-04 5.49D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 2.99D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 6.16D-07 2.06D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 1.18D-08 2.04D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.69D-10 6.71D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.96D-11 1.01D-06. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.74D-13 1.15D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 30 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= 1.71D+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 canonical form, NReq=4700929. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.55D-02 5.76D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.33D-03 1.40D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-05 1.07D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-07 9.37D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.03D-10 4.54D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.34D-12 3.29D-07. 19 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.57D-14 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 289 with 51 vectors. Isotropic polarizability for W= 0.000000 53.84 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 -- -11.16099 -11.16045 -11.15953 -11.15921 -11.15816 Alpha occ. eigenvalues -- -11.15813 -1.11916 -1.00404 -0.99628 -0.85218 Alpha occ. eigenvalues -- -0.80911 -0.69127 -0.67503 -0.64443 -0.55493 Alpha occ. eigenvalues -- -0.55481 -0.54962 -0.52521 -0.52289 -0.45397 Alpha occ. eigenvalues -- -0.44662 -0.42768 -0.34235 Alpha virt. eigenvalues -- 0.19181 0.25902 0.28591 0.30453 0.32632 Alpha virt. eigenvalues -- 0.33783 0.35532 0.36876 0.38433 0.39926 Alpha virt. eigenvalues -- 0.40015 0.41583 0.43938 0.44332 0.52094 Alpha virt. eigenvalues -- 0.59209 0.64464 0.87888 0.91676 0.95197 Alpha virt. eigenvalues -- 1.00802 1.03930 1.04344 1.04790 1.06115 Alpha virt. eigenvalues -- 1.06971 1.09317 1.12140 1.16732 1.18913 Alpha virt. eigenvalues -- 1.22614 1.27145 1.30859 1.31827 1.32911 Alpha virt. eigenvalues -- 1.35471 1.36999 1.38697 1.40446 1.41397 Alpha virt. eigenvalues -- 1.45075 1.47568 1.49526 1.64177 1.72860 Alpha virt. eigenvalues -- 1.83335 2.02443 2.19979 2.28584 2.50158 Alpha virt. eigenvalues -- 2.87103 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.450285 0.284841 -0.101418 -0.024854 -0.059142 0.250454 2 C 0.284841 5.318583 0.521699 -0.101421 0.000666 -0.093557 3 C -0.101418 0.521699 5.318591 0.284848 -0.093584 0.000674 4 C -0.024854 -0.101421 0.284848 5.450284 0.250465 -0.059156 5 C -0.059142 0.000666 -0.093584 0.250465 5.448167 0.240206 6 C 0.250454 -0.093557 0.000674 -0.059156 0.240206 5.448157 7 H 0.392131 -0.040841 0.003515 0.000023 0.002938 -0.036151 8 H 0.388176 -0.051823 -0.001689 0.001066 -0.001059 -0.046810 9 H -0.030030 0.405862 -0.039382 0.002465 -0.000012 0.001797 10 H 0.002465 -0.039382 0.405864 -0.030030 0.001797 -0.000012 11 H 0.000023 0.003515 -0.040843 0.392133 -0.036152 0.002939 12 H 0.001065 -0.001687 -0.051818 0.388172 -0.046808 -0.001062 13 H 0.002594 0.001319 0.000076 -0.046757 0.388778 -0.043000 14 H 0.002746 -0.000220 0.004334 -0.041867 0.388546 -0.041972 15 H -0.041872 0.004333 -0.000221 0.002745 -0.041974 0.388545 16 H -0.046750 0.000079 0.001317 0.002595 -0.042998 0.388779 7 8 9 10 11 12 1 C 0.392131 0.388176 -0.030030 0.002465 0.000023 0.001065 2 C -0.040841 -0.051823 0.405862 -0.039382 0.003515 -0.001687 3 C 0.003515 -0.001689 -0.039382 0.405864 -0.040843 -0.051818 4 C 0.000023 0.001066 0.002465 -0.030030 0.392133 0.388172 5 C 0.002938 -0.001059 -0.000012 0.001797 -0.036152 -0.046808 6 C -0.036151 -0.046810 0.001797 -0.000012 0.002939 -0.001062 7 H 0.496617 -0.025307 -0.002501 -0.000042 0.000002 -0.000060 8 H -0.025307 0.508714 0.001219 -0.000031 -0.000060 0.002573 9 H -0.002501 0.001219 0.440457 -0.001646 -0.000042 -0.000031 10 H -0.000042 -0.000031 -0.001646 0.440456 -0.002501 0.001219 11 H 0.000002 -0.000060 -0.000042 -0.002501 0.496617 -0.025305 12 H -0.000060 0.002573 -0.000031 0.001219 -0.025305 0.508712 13 H -0.000068 0.000005 -0.000003 -0.000017 -0.002913 0.003141 14 H -0.000049 0.000268 0.000001 -0.000021 -0.000826 -0.001929 15 H -0.000824 -0.001931 -0.000021 0.000001 -0.000049 0.000268 16 H -0.002915 0.003141 -0.000017 -0.000003 -0.000068 0.000005 13 14 15 16 1 C 0.002594 0.002746 -0.041872 -0.046750 2 C 0.001319 -0.000220 0.004333 0.000079 3 C 0.000076 0.004334 -0.000221 0.001317 4 C -0.046757 -0.041867 0.002745 0.002595 5 C 0.388778 0.388546 -0.041974 -0.042998 6 C -0.043000 -0.041972 0.388545 0.388779 7 H -0.000068 -0.000049 -0.000824 -0.002915 8 H 0.000005 0.000268 -0.001931 0.003141 9 H -0.000003 0.000001 -0.000021 -0.000017 10 H -0.000017 -0.000021 0.000001 -0.000003 11 H -0.002913 -0.000826 -0.000049 -0.000068 12 H 0.003141 -0.001929 0.000268 0.000005 13 H 0.509238 -0.025815 0.002230 -0.004538 14 H -0.025815 0.510268 -0.003516 0.002228 15 H 0.002230 -0.003516 0.510276 -0.025817 16 H -0.004538 0.002228 -0.025817 0.509233 Mulliken charges: 1 1 C -0.470713 2 C -0.211966 3 C -0.211964 4 C -0.470712 5 C -0.399835 6 C -0.399833 7 H 0.213532 8 H 0.223548 9 H 0.221881 10 H 0.221881 11 H 0.213530 12 H 0.223542 13 H 0.215731 14 H 0.207825 15 H 0.207825 16 H 0.215728 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033634 2 C 0.009916 3 C 0.009917 4 C -0.033640 5 C 0.023720 6 C 0.023721 APT charges: 1 1 C 0.089098 2 C -0.055620 3 C -0.055627 4 C 0.089099 5 C 0.080180 6 C 0.080186 7 H -0.026521 8 H -0.030841 9 H 0.014282 10 H 0.014284 11 H -0.026521 12 H -0.030838 13 H -0.032584 14 H -0.037994 15 H -0.037997 16 H -0.032585 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.031736 2 C -0.041338 3 C -0.041343 4 C 0.031739 5 C 0.009602 6 C 0.009604 Electronic spatial extent (au): = 546.2836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2241 Y= 0.0050 Z= 0.0255 Tot= 0.2256 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8588 YY= -37.3693 ZZ= -39.6659 XY= -0.0337 XZ= 1.1654 YZ= 0.0264 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2275 YY= 1.2621 ZZ= -1.0346 XY= -0.0337 XZ= 1.1654 YZ= 0.0264 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1599 YYY= -0.1437 ZZZ= 1.4400 XYY= -2.1235 XXY= 0.0703 XXZ= -2.5079 XZZ= 2.0163 YZZ= 0.0449 YYZ= -1.3270 XYZ= -0.0266 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -325.8204 YYYY= -318.7160 ZZZZ= -86.9057 XXXY= -0.1737 XXXZ= 12.4068 YYYX= 0.0165 YYYZ= 0.1975 ZZZX= -1.7324 ZZZY= -0.0398 XXYY= -106.0120 XXZZ= -71.1003 YYZZ= -70.4197 XXYZ= 0.1503 YYXZ= 2.8935 ZZXY= -0.0156 N-N= 2.372404266600D+02 E-N=-1.013037872820D+03 KE= 2.313683190326D+02 Exact polarizability: 53.506 -0.274 65.614 3.554 0.081 42.387 Approx polarizability: 44.370 -0.283 56.894 3.641 0.083 39.769 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.0440 -4.7127 -2.0476 0.0008 0.0009 0.0011 Low frequencies --- 66.3756 225.9185 455.9395 Diagonal vibrational polarizability: 0.9954273 0.7096639 2.6833007 Diagonal vibrational hyperpolarizability: -6.1184455 0.0994184 -19.9653807 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 -- 66.3739 225.9184 455.9395 Red. masses -- 1.6670 1.8215 2.2240 Frc consts -- 0.0043 0.0548 0.2724 IR Inten -- 0.0158 0.2121 0.1396 Raman Activ -- 0.3284 0.9701 9.9511 Depolar (P) -- 0.7500 0.5614 0.7500 Depolar (U) -- 0.8571 0.7191 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.06 0.00 0.10 0.13 -0.04 -0.06 -0.01 2 6 0.00 -0.02 0.05 0.03 0.00 -0.07 -0.09 -0.01 0.17 3 6 0.00 -0.02 -0.05 0.03 0.00 -0.07 0.09 -0.01 -0.17 4 6 -0.03 0.02 -0.06 0.00 -0.10 0.13 0.04 -0.06 0.01 5 6 0.06 0.00 0.14 -0.03 0.00 -0.06 0.04 0.09 -0.02 6 6 -0.06 -0.01 -0.14 -0.03 0.00 -0.06 -0.04 0.09 0.02 7 1 0.01 0.00 0.15 0.00 0.05 0.40 0.01 0.00 -0.33 8 1 0.12 0.13 0.05 0.01 0.39 0.10 0.04 -0.40 0.03 9 1 0.00 -0.05 0.10 0.13 -0.03 -0.24 -0.19 0.00 0.34 10 1 0.00 -0.05 -0.10 0.13 0.04 -0.23 0.19 0.01 -0.34 11 1 -0.01 0.00 -0.15 0.00 -0.05 0.40 -0.01 0.00 0.33 12 1 -0.12 0.12 -0.05 0.03 -0.39 0.10 -0.02 -0.40 -0.03 13 1 0.35 0.17 0.23 -0.18 0.02 -0.06 0.02 0.09 -0.02 14 1 -0.05 -0.17 0.41 0.03 0.01 -0.15 0.04 0.09 -0.02 15 1 0.06 -0.17 -0.41 0.03 -0.01 -0.15 -0.04 0.09 0.02 16 1 -0.35 0.15 -0.23 -0.18 -0.03 -0.06 -0.03 0.09 0.02 4 5 6 A A A Frequencies -- 483.2400 578.2274 759.8121 Red. masses -- 2.5218 3.9377 1.7471 Frc consts -- 0.3470 0.7757 0.5943 IR Inten -- 2.7692 0.0011 0.6978 Raman Activ -- 2.8043 1.8633 0.6955 Depolar (P) -- 0.7424 0.7500 0.7500 Depolar (U) -- 0.8521 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.17 0.06 0.15 0.01 -0.04 -0.02 0.04 -0.09 2 6 0.15 0.00 -0.01 0.07 0.17 0.15 -0.11 -0.07 0.04 3 6 0.15 0.01 -0.01 -0.08 0.16 -0.15 0.11 -0.06 -0.04 4 6 -0.01 0.16 0.06 -0.15 0.00 0.04 0.02 0.04 0.09 5 6 -0.13 0.02 0.00 -0.15 -0.16 0.05 -0.03 -0.01 0.07 6 6 -0.13 -0.02 0.00 0.16 -0.15 -0.05 0.03 -0.01 -0.07 7 1 -0.02 -0.12 -0.14 -0.14 0.03 -0.12 0.00 -0.03 0.28 8 1 -0.02 -0.34 0.08 0.35 -0.09 -0.03 0.12 0.38 -0.12 9 1 0.21 0.09 -0.28 0.09 0.06 0.28 -0.21 0.00 0.13 10 1 0.21 -0.08 -0.28 -0.09 0.06 -0.28 0.20 0.01 -0.13 11 1 -0.03 0.12 -0.14 0.14 0.04 0.12 0.00 -0.03 -0.28 12 1 -0.03 0.34 0.08 -0.34 -0.11 0.03 -0.13 0.38 0.12 13 1 -0.30 -0.07 -0.05 -0.25 -0.13 0.05 -0.32 0.00 0.04 14 1 0.02 0.00 -0.21 -0.16 -0.06 -0.01 0.12 0.02 -0.18 15 1 0.02 0.00 -0.21 0.16 -0.05 0.01 -0.12 0.02 0.18 16 1 -0.30 0.06 -0.05 0.26 -0.12 -0.05 0.32 0.01 -0.04 7 8 9 A A A Frequencies -- 795.3253 828.7269 847.5486 Red. masses -- 1.4789 1.5442 2.1843 Frc consts -- 0.5512 0.6249 0.9245 IR Inten -- 40.9066 11.0747 3.8664 Raman Activ -- 5.9889 2.6431 20.6993 Depolar (P) -- 0.2432 0.3726 0.1130 Depolar (U) -- 0.3913 0.5429 0.2030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.02 0.04 0.09 0.01 -0.03 -0.09 0.05 2 6 -0.07 0.00 0.07 -0.06 0.00 0.00 -0.07 -0.01 -0.06 3 6 -0.07 0.00 0.07 -0.06 -0.01 0.00 -0.07 0.01 -0.06 4 6 -0.04 0.02 0.02 0.04 -0.09 0.01 -0.04 0.09 0.05 5 6 0.07 0.03 -0.05 0.02 -0.09 0.05 0.14 0.11 0.01 6 6 0.07 -0.03 -0.05 0.02 0.09 0.05 0.14 -0.11 0.01 7 1 -0.09 -0.01 -0.04 0.13 0.15 -0.31 -0.09 -0.11 0.11 8 1 0.11 -0.09 0.02 -0.03 -0.23 0.03 -0.14 -0.03 0.05 9 1 0.23 0.00 -0.58 0.09 -0.08 -0.17 -0.19 -0.01 0.16 10 1 0.23 0.01 -0.58 0.09 0.09 -0.17 -0.19 0.01 0.16 11 1 -0.09 0.01 -0.04 0.14 -0.15 -0.31 -0.10 0.10 0.11 12 1 0.10 0.10 0.02 -0.04 0.23 0.03 -0.14 0.02 0.05 13 1 0.18 0.12 -0.01 -0.30 -0.24 -0.03 -0.22 -0.09 -0.10 14 1 0.01 -0.02 0.09 0.11 0.14 -0.25 0.26 0.32 -0.31 15 1 0.01 0.02 0.09 0.12 -0.14 -0.25 0.27 -0.31 -0.31 16 1 0.19 -0.11 -0.01 -0.31 0.22 -0.03 -0.22 0.08 -0.10 10 11 12 A A A Frequencies -- 915.7641 976.8133 1047.5823 Red. masses -- 2.6290 2.9702 1.5919 Frc consts -- 1.2990 1.6698 1.0293 IR Inten -- 2.7492 1.5123 8.4431 Raman Activ -- 0.6102 5.1097 4.3371 Depolar (P) -- 0.7500 0.1762 0.2276 Depolar (U) -- 0.8571 0.2996 0.3707 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.15 -0.10 0.16 -0.14 0.05 -0.03 0.03 0.12 2 6 0.10 -0.06 0.05 -0.15 -0.06 -0.08 0.01 0.01 -0.06 3 6 -0.09 -0.07 -0.05 -0.16 0.05 -0.08 0.01 -0.01 -0.06 4 6 -0.03 0.15 0.10 0.15 0.14 0.05 -0.03 -0.03 0.12 5 6 0.15 -0.04 -0.03 -0.04 -0.09 0.00 0.04 -0.03 -0.07 6 6 -0.15 -0.05 0.03 -0.05 0.09 0.00 0.03 0.03 -0.07 7 1 0.06 0.18 -0.23 0.40 -0.17 0.20 -0.02 0.11 -0.27 8 1 0.06 -0.03 -0.08 0.15 0.03 0.04 -0.11 -0.33 0.14 9 1 0.21 -0.27 0.14 -0.14 -0.11 -0.07 -0.08 -0.06 0.22 10 1 -0.20 -0.28 -0.14 -0.14 0.10 -0.07 -0.08 0.06 0.22 11 1 -0.06 0.17 0.23 0.40 0.19 0.20 -0.02 -0.11 -0.27 12 1 -0.06 -0.03 0.08 0.15 -0.03 0.04 -0.13 0.32 0.14 13 1 0.04 -0.14 -0.07 0.10 -0.02 0.04 0.07 0.33 0.05 14 1 0.32 -0.18 -0.18 0.04 -0.32 0.04 0.04 -0.26 0.08 15 1 -0.31 -0.20 0.18 0.02 0.32 0.04 0.03 0.26 0.08 16 1 -0.03 -0.14 0.07 0.10 0.03 0.04 0.09 -0.32 0.05 13 14 15 A A A Frequencies -- 1078.0793 1103.2070 1112.7912 Red. masses -- 2.1688 2.1767 3.4353 Frc consts -- 1.4852 1.5608 2.5063 IR Inten -- 0.4718 0.0000 0.4713 Raman Activ -- 2.8272 1.7050 9.9208 Depolar (P) -- 0.7500 0.7500 0.7081 Depolar (U) -- 0.8571 0.8571 0.8291 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.07 -0.02 0.11 -0.11 0.02 0.15 0.08 0.00 2 6 -0.13 -0.01 -0.06 -0.01 0.07 0.01 -0.06 -0.01 -0.03 3 6 0.13 0.00 0.06 0.01 0.08 -0.01 -0.06 0.01 -0.03 4 6 -0.13 0.07 0.02 -0.11 -0.11 -0.02 0.15 -0.07 0.00 5 6 -0.01 -0.06 -0.08 0.15 0.03 0.01 -0.11 0.25 0.03 6 6 0.01 -0.06 0.08 -0.15 0.02 -0.01 -0.10 -0.26 0.03 7 1 0.38 0.09 -0.12 0.24 -0.14 0.17 0.04 0.11 -0.20 8 1 -0.04 -0.06 -0.01 0.31 0.08 0.00 0.20 -0.18 0.02 9 1 -0.32 0.15 0.09 0.01 0.22 -0.25 0.11 -0.26 0.00 10 1 0.32 0.17 -0.09 -0.02 0.21 0.25 0.10 0.27 0.00 11 1 -0.39 0.07 0.12 -0.23 -0.15 -0.17 0.04 -0.11 -0.20 12 1 0.04 -0.06 0.01 -0.32 0.07 0.00 0.19 0.19 0.02 13 1 0.27 -0.09 -0.06 -0.12 -0.06 -0.05 -0.08 0.31 0.05 14 1 -0.12 -0.14 0.13 0.27 0.04 -0.19 -0.14 0.21 0.12 15 1 0.12 -0.13 -0.13 -0.27 0.03 0.19 -0.13 -0.21 0.12 16 1 -0.27 -0.10 0.06 0.12 -0.05 0.05 -0.06 -0.31 0.05 16 17 18 A A A Frequencies -- 1145.0226 1221.5658 1298.1723 Red. masses -- 1.4137 2.0385 1.0385 Frc consts -- 1.0920 1.7922 1.0312 IR Inten -- 0.3069 0.0401 0.7523 Raman Activ -- 0.4483 1.0751 1.5384 Depolar (P) -- 0.7500 0.7500 0.5603 Depolar (U) -- 0.8571 0.8571 0.7182 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 -0.01 0.05 0.12 0.01 0.01 -0.01 2 6 0.08 0.03 -0.07 -0.01 -0.02 -0.11 0.00 0.01 0.03 3 6 -0.08 0.03 0.07 0.01 -0.02 0.11 0.00 -0.01 0.03 4 6 -0.01 -0.06 0.03 0.01 0.05 -0.12 0.01 -0.01 -0.01 5 6 0.03 0.02 -0.02 0.01 -0.01 0.13 0.01 0.02 -0.01 6 6 -0.03 0.02 0.02 -0.01 -0.01 -0.13 0.01 -0.02 -0.01 7 1 0.00 -0.09 0.13 0.03 0.12 -0.26 0.39 0.00 0.00 8 1 -0.08 0.12 -0.04 0.18 -0.29 0.15 -0.26 0.03 -0.01 9 1 -0.23 0.01 0.61 -0.18 0.02 0.17 -0.18 0.36 -0.13 10 1 0.23 0.02 -0.61 0.17 0.03 -0.17 -0.16 -0.37 -0.13 11 1 0.01 -0.09 -0.13 -0.03 0.12 0.26 0.39 0.02 0.00 12 1 0.08 0.13 0.04 -0.16 -0.30 -0.15 -0.26 -0.04 -0.01 13 1 0.03 0.04 -0.01 -0.28 -0.14 0.05 -0.14 0.25 0.06 14 1 0.01 0.02 0.01 0.16 0.10 -0.18 -0.05 0.08 0.03 15 1 -0.01 0.02 -0.01 -0.16 0.09 0.18 -0.04 -0.08 0.03 16 1 -0.03 0.03 0.01 0.29 -0.13 -0.05 -0.13 -0.26 0.06 19 20 21 A A A Frequencies -- 1325.2011 1358.2712 1391.1597 Red. masses -- 1.1235 1.1719 1.2013 Frc consts -- 1.1624 1.2739 1.3698 IR Inten -- 1.7409 1.3725 7.1444 Raman Activ -- 1.5318 20.8435 2.1787 Depolar (P) -- 0.4452 0.5972 0.7500 Depolar (U) -- 0.6161 0.7478 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.05 0.05 0.03 0.01 0.00 0.01 0.00 2 6 0.01 0.00 -0.03 -0.02 0.05 -0.01 -0.02 -0.02 -0.05 3 6 0.01 0.00 -0.03 -0.01 -0.05 -0.01 0.02 -0.02 0.05 4 6 -0.03 0.00 0.05 0.05 -0.02 0.01 0.00 0.01 0.00 5 6 0.00 -0.02 -0.02 -0.02 0.02 0.02 0.01 0.00 -0.08 6 6 0.00 0.02 -0.02 -0.01 -0.02 0.02 -0.01 0.00 0.08 7 1 0.13 0.02 -0.07 -0.32 0.04 -0.04 -0.37 0.02 -0.01 8 1 0.39 -0.07 0.05 0.15 -0.02 0.01 0.53 -0.02 0.00 9 1 -0.15 0.19 0.02 -0.25 0.43 -0.10 -0.04 -0.02 0.00 10 1 -0.14 -0.19 0.02 -0.23 -0.44 -0.10 0.04 -0.02 0.00 11 1 0.13 -0.02 -0.07 -0.32 -0.06 -0.04 0.37 0.03 0.01 12 1 0.38 0.09 0.05 0.15 0.03 0.01 -0.53 -0.04 0.00 13 1 0.13 -0.17 -0.06 0.03 -0.09 -0.01 0.03 0.23 0.00 14 1 -0.26 0.35 0.12 0.17 -0.24 -0.08 -0.03 -0.09 0.05 15 1 -0.24 -0.36 0.12 0.16 0.25 -0.08 0.04 -0.09 -0.05 16 1 0.13 0.18 -0.06 0.02 0.09 -0.01 -0.04 0.23 0.00 22 23 24 A A A Frequencies -- 1419.5892 1478.0492 1484.2029 Red. masses -- 1.1876 1.1489 1.2539 Frc consts -- 1.4101 1.4788 1.6274 IR Inten -- 1.0806 0.0485 1.8033 Raman Activ -- 14.8345 13.1584 4.4915 Depolar (P) -- 0.7500 0.7470 0.7500 Depolar (U) -- 0.8571 0.8552 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.02 -0.04 -0.01 -0.03 -0.10 -0.01 -0.02 2 6 -0.03 -0.01 0.00 0.00 -0.01 -0.01 0.02 0.01 0.00 3 6 0.03 -0.01 0.00 0.00 0.01 -0.01 -0.02 0.01 0.00 4 6 -0.05 0.01 0.02 -0.04 0.01 -0.03 0.10 0.00 0.02 5 6 0.06 -0.01 0.02 0.03 -0.03 0.04 -0.02 0.00 0.01 6 6 -0.06 -0.01 -0.02 0.02 0.03 0.04 0.02 0.01 -0.01 7 1 -0.35 0.01 0.01 -0.01 -0.02 0.00 0.34 -0.01 -0.01 8 1 -0.06 0.01 -0.02 0.45 0.07 -0.05 0.40 0.06 -0.04 9 1 0.00 -0.04 -0.01 0.00 -0.03 0.02 0.05 -0.05 0.03 10 1 0.01 -0.04 0.01 0.00 0.03 0.02 -0.04 -0.05 -0.03 11 1 0.35 0.02 -0.01 -0.01 0.02 0.00 -0.34 -0.03 0.01 12 1 0.06 0.02 0.02 0.45 -0.05 -0.05 -0.41 0.04 0.04 13 1 0.09 -0.27 -0.06 -0.34 0.37 0.14 0.22 -0.30 -0.08 14 1 -0.20 0.49 0.07 0.08 -0.05 -0.03 -0.12 0.18 0.03 15 1 0.18 0.49 -0.07 0.07 0.05 -0.03 0.11 0.18 -0.03 16 1 -0.07 -0.27 0.07 -0.32 -0.38 0.14 -0.21 -0.31 0.08 25 26 27 A A A Frequencies -- 1507.8750 1516.2372 1546.7435 Red. masses -- 1.2927 1.3582 1.4380 Frc consts -- 1.7317 1.8397 2.0270 IR Inten -- 0.2953 1.7207 0.6554 Raman Activ -- 0.5317 1.4985 0.2358 Depolar (P) -- 0.7500 0.6197 0.7500 Depolar (U) -- 0.8571 0.7652 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 0.09 -0.03 0.00 0.03 -0.03 0.00 2 6 0.04 -0.04 0.01 -0.01 0.01 0.00 -0.09 0.07 -0.05 3 6 -0.03 -0.04 -0.01 -0.01 -0.01 0.00 0.09 0.07 0.05 4 6 -0.03 -0.01 0.01 0.09 0.03 0.00 -0.03 -0.03 0.00 5 6 -0.06 0.07 0.03 0.01 -0.08 -0.02 -0.02 0.04 0.01 6 6 0.05 0.08 -0.03 0.01 0.08 -0.02 0.02 0.05 -0.01 7 1 -0.26 0.00 0.00 -0.44 -0.03 0.04 -0.08 -0.05 0.06 8 1 0.01 0.02 -0.01 -0.19 0.01 0.00 -0.02 -0.03 0.01 9 1 -0.15 0.26 -0.06 -0.02 0.03 -0.02 0.27 -0.54 0.12 10 1 0.13 0.26 0.06 -0.02 -0.03 -0.02 -0.24 -0.55 -0.12 11 1 0.26 0.01 0.00 -0.44 0.01 0.04 0.08 -0.04 -0.06 12 1 -0.01 0.02 0.01 -0.18 -0.01 0.00 0.02 -0.03 -0.01 13 1 0.25 -0.38 -0.10 -0.14 0.21 0.07 0.08 -0.17 -0.05 14 1 0.18 -0.26 -0.09 -0.26 0.32 0.11 0.12 -0.19 -0.05 15 1 -0.17 -0.27 0.09 -0.25 -0.33 0.11 -0.11 -0.20 0.05 16 1 -0.24 -0.39 0.10 -0.13 -0.22 0.07 -0.07 -0.18 0.05 28 29 30 A A A Frequencies -- 1649.6895 1656.1475 1662.6845 Red. masses -- 1.0754 1.0834 1.0878 Frc consts -- 1.7244 1.7508 1.7718 IR Inten -- 0.0030 2.3549 8.5277 Raman Activ -- 31.7207 11.7677 12.2950 Depolar (P) -- 0.7500 0.7500 0.6123 Depolar (U) -- 0.8571 0.8571 0.7595 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.03 -0.01 0.03 -0.02 0.00 -0.04 0.04 2 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 4 6 0.00 -0.03 -0.03 0.01 0.03 0.02 0.00 0.04 0.04 5 6 0.02 0.02 -0.01 0.03 0.03 -0.01 -0.02 0.00 0.01 6 6 -0.02 0.02 0.01 -0.03 0.03 0.01 -0.02 0.00 0.01 7 1 -0.01 0.07 -0.37 0.03 -0.05 0.32 0.00 0.08 -0.45 8 1 -0.01 0.38 -0.03 0.02 -0.32 0.02 -0.02 0.47 -0.03 9 1 0.00 -0.01 0.00 -0.01 0.03 -0.01 0.02 -0.01 0.00 10 1 0.00 -0.01 0.00 0.01 0.04 0.01 0.01 0.01 0.00 11 1 0.01 0.07 0.37 -0.02 -0.05 -0.32 0.00 -0.08 -0.45 12 1 -0.01 0.38 0.03 -0.01 -0.32 -0.02 0.00 -0.47 -0.03 13 1 -0.27 -0.16 -0.09 -0.31 -0.19 -0.11 0.15 0.08 0.05 14 1 -0.11 -0.15 0.27 -0.12 -0.16 0.32 0.06 0.08 -0.14 15 1 0.11 -0.15 -0.27 0.13 -0.16 -0.32 0.06 -0.08 -0.14 16 1 0.28 -0.14 0.09 0.32 -0.18 0.11 0.16 -0.07 0.05 31 32 33 A A A Frequencies -- 1677.4170 1852.9775 3187.9208 Red. masses -- 1.0881 5.6800 1.0679 Frc consts -- 1.8038 11.4906 6.3945 IR Inten -- 1.4380 0.8038 37.9447 Raman Activ -- 9.3406 18.4165 143.3897 Depolar (P) -- 0.6244 0.1973 0.2230 Depolar (U) -- 0.7688 0.3295 0.3647 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.00 -0.05 0.00 0.00 0.01 -0.05 2 6 0.00 0.00 0.00 -0.06 0.45 -0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.04 -0.46 -0.02 0.00 0.00 0.00 4 6 0.01 0.02 0.01 0.00 0.05 0.00 0.00 -0.01 -0.05 5 6 0.04 0.03 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.01 6 6 0.04 -0.03 -0.02 0.00 0.01 -0.01 0.01 0.00 0.01 7 1 0.00 0.03 -0.18 0.25 -0.09 0.15 0.00 -0.19 -0.06 8 1 -0.02 0.17 -0.01 0.02 -0.03 -0.01 0.01 0.07 0.67 9 1 0.00 0.00 0.00 0.37 -0.14 0.17 0.01 0.01 0.00 10 1 0.00 0.00 0.00 0.37 0.15 0.17 0.01 -0.01 0.00 11 1 0.00 -0.03 -0.18 0.25 0.10 0.15 -0.01 0.18 -0.05 12 1 -0.01 -0.17 -0.01 0.02 0.03 -0.01 0.01 -0.07 0.66 13 1 -0.38 -0.23 -0.14 -0.04 0.00 -0.01 0.00 0.01 -0.03 14 1 -0.14 -0.21 0.39 -0.04 0.01 0.05 -0.07 -0.03 -0.05 15 1 -0.15 0.20 0.39 -0.04 -0.01 0.05 -0.07 0.03 -0.05 16 1 -0.39 0.22 -0.14 -0.04 0.00 -0.01 0.00 -0.01 -0.03 34 35 36 A A A Frequencies -- 3188.7479 3209.8997 3226.8498 Red. masses -- 1.0689 1.0596 1.0626 Frc consts -- 6.4036 6.4324 6.5190 IR Inten -- 9.8134 22.5177 47.1824 Raman Activ -- 2.4653 31.2033 142.0319 Depolar (P) -- 0.7491 0.7500 0.1882 Depolar (U) -- 0.8565 0.8571 0.3168 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.05 0.00 -0.01 -0.01 0.00 -0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.05 0.00 -0.01 0.01 0.00 0.02 -0.01 5 6 -0.01 0.00 -0.01 0.04 0.03 -0.01 -0.03 -0.03 0.01 6 6 0.01 0.00 0.01 -0.04 0.03 0.01 -0.04 0.03 0.01 7 1 0.00 -0.18 -0.06 0.00 0.08 0.02 0.00 0.19 0.04 8 1 0.01 0.08 0.66 0.00 0.01 0.10 0.00 0.01 0.10 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.01 -0.18 0.06 0.00 0.08 -0.02 0.01 -0.19 0.04 12 1 -0.01 0.08 -0.66 0.00 0.01 -0.10 0.00 -0.01 0.10 13 1 -0.01 -0.02 0.04 -0.03 -0.14 0.42 0.03 0.14 -0.43 14 1 0.10 0.05 0.07 -0.41 -0.18 -0.29 0.38 0.17 0.27 15 1 -0.11 0.05 -0.07 0.41 -0.16 0.29 0.39 -0.15 0.27 16 1 0.01 -0.02 -0.04 0.03 -0.14 -0.42 0.03 -0.14 -0.43 37 38 39 A A A Frequencies -- 3238.9717 3250.3615 3252.1191 Red. masses -- 1.0985 1.0904 1.0982 Frc consts -- 6.7901 6.7875 6.8435 IR Inten -- 23.7435 10.8111 47.5717 Raman Activ -- 26.6561 185.2701 29.3985 Depolar (P) -- 0.7500 0.2985 0.7500 Depolar (U) -- 0.8571 0.4598 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.00 -0.05 -0.02 0.00 -0.05 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.03 0.00 0.00 0.05 -0.02 0.00 -0.05 0.03 5 6 -0.02 0.00 -0.05 0.02 0.01 0.01 0.01 0.00 0.03 6 6 0.02 0.00 0.05 0.02 -0.01 0.01 -0.01 0.00 -0.03 7 1 0.01 0.36 0.08 0.01 0.61 0.13 0.01 0.55 0.12 8 1 0.00 -0.01 -0.02 0.00 0.00 0.12 0.00 0.01 0.21 9 1 -0.02 -0.02 -0.01 -0.04 -0.03 -0.02 -0.04 -0.03 -0.02 10 1 0.02 -0.02 0.01 -0.04 0.03 -0.02 0.04 -0.03 0.02 11 1 -0.02 0.36 -0.08 0.04 -0.61 0.13 -0.03 0.55 -0.12 12 1 0.00 -0.01 0.02 0.00 0.00 0.12 0.00 0.01 -0.21 13 1 -0.04 -0.14 0.41 0.00 0.01 -0.01 0.03 0.11 -0.31 14 1 0.32 0.15 0.21 -0.23 -0.10 -0.16 -0.12 -0.05 -0.07 15 1 -0.33 0.13 -0.21 -0.23 0.09 -0.16 0.12 -0.05 0.07 16 1 0.05 -0.14 -0.41 0.00 -0.01 -0.01 -0.04 0.11 0.31 40 41 42 A A A Frequencies -- 3271.3562 3336.9621 3365.8511 Red. masses -- 1.1055 1.0847 1.1016 Frc consts -- 6.9707 7.1163 7.3530 IR Inten -- 62.3990 8.0914 33.4391 Raman Activ -- 77.3039 70.7284 140.3330 Depolar (P) -- 0.7157 0.7500 0.1445 Depolar (U) -- 0.8343 0.8571 0.2525 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 -0.04 -0.03 -0.02 -0.05 -0.04 -0.02 3 6 0.00 0.00 0.00 0.05 -0.03 0.02 -0.05 0.04 -0.02 4 6 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 5 6 0.02 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.02 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 -0.17 -0.04 0.00 0.06 0.01 0.00 0.06 0.01 8 1 0.00 -0.01 -0.13 0.00 0.00 0.01 0.00 0.00 0.00 9 1 0.01 0.01 0.01 0.53 0.39 0.25 0.52 0.39 0.25 10 1 0.01 -0.01 0.01 -0.54 0.36 -0.25 0.54 -0.37 0.25 11 1 -0.01 0.17 -0.04 0.00 0.06 -0.01 0.00 -0.06 0.01 12 1 0.00 0.01 -0.13 0.00 0.00 -0.01 0.00 0.00 0.00 13 1 0.05 0.18 -0.51 0.00 0.00 -0.01 0.00 0.00 0.01 14 1 -0.30 -0.14 -0.20 0.00 0.00 0.00 -0.01 0.00 0.00 15 1 -0.31 0.13 -0.20 0.00 0.00 0.00 -0.01 0.00 0.00 16 1 0.06 -0.18 -0.51 0.00 0.00 0.01 0.00 0.00 0.01 ------------------- - 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 -- 386.49711 395.13567 684.91542 X 0.99974 -0.02223 0.00516 Y 0.02223 0.99975 0.00011 Z -0.00516 0.00000 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22410 0.21920 0.12646 Rotational constants (GHZ): 4.66948 4.56740 2.63498 Zero-point vibrational energy 412684.1 (Joules/Mol) 98.63387 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.50 325.05 655.99 695.27 831.94 (Kelvin) 1093.20 1144.29 1192.35 1219.43 1317.58 1405.41 1507.24 1551.11 1587.27 1601.06 1647.43 1757.56 1867.78 1906.67 1954.25 2001.57 2042.47 2126.58 2135.43 2169.49 2181.52 2225.42 2373.53 2382.82 2392.23 2413.43 2666.02 4586.70 4587.89 4618.32 4642.71 4660.15 4676.54 4679.07 4706.75 4801.14 4842.70 Zero-point correction= 0.157183 (Hartree/Particle) Thermal correction to Energy= 0.162626 Thermal correction to Enthalpy= 0.163570 Thermal correction to Gibbs Free Energy= 0.127931 Sum of electronic and zero-point Energies= -231.563191 Sum of electronic and thermal Energies= -231.557748 Sum of electronic and thermal Enthalpies= -231.556804 Sum of electronic and thermal Free Energies= -231.592443 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 102.049 19.668 75.010 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.150 Vibrational 100.272 13.706 9.730 Vibration 1 0.598 1.970 4.258 Vibration 2 0.650 1.802 1.911 Vibration 3 0.814 1.348 0.778 Vibration 4 0.839 1.287 0.701 Vibration 5 0.935 1.078 0.489 Q Log10(Q) Ln(Q) Total Bot 0.143258D-58 -58.843881 -135.493043 Total V=0 0.285207D+14 13.455160 30.981652 Vib (Bot) 0.423361D-71 -71.373289 -164.343072 Vib (Bot) 1 0.310878D+01 0.492589 1.134229 Vib (Bot) 2 0.873357D+00 -0.058808 -0.135411 Vib (Bot) 3 0.374300D+00 -0.426780 -0.982698 Vib (Bot) 4 0.345131D+00 -0.462016 -1.063830 Vib (Bot) 5 0.264001D+00 -0.578395 -1.331803 Vib (V=0) 0.842853D+01 0.925752 2.131623 Vib (V=0) 1 0.364873D+01 0.562142 1.294379 Vib (V=0) 2 0.150636D+01 0.177928 0.409693 Vib (V=0) 3 0.112458D+01 0.050990 0.117410 Vib (V=0) 4 0.110755D+01 0.044363 0.102149 Vib (V=0) 5 0.106542D+01 0.027520 0.063366 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.115774D+06 5.063611 11.659396 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000075671 0.000065110 -0.000127889 2 6 -0.000020229 0.000026008 0.000071793 3 6 -0.000018902 -0.000027241 0.000072082 4 6 0.000078754 -0.000061430 -0.000128881 5 6 -0.000029534 0.000011785 0.000059923 6 6 -0.000027794 -0.000013279 0.000058963 7 1 0.000027967 -0.000079912 -0.000012519 8 1 -0.000030954 0.000012635 0.000051869 9 1 -0.000011637 -0.000025531 -0.000033721 10 1 -0.000012960 0.000025154 -0.000033746 11 1 0.000024485 0.000081029 -0.000012520 12 1 -0.000030307 -0.000014051 0.000052194 13 1 -0.000025851 0.000029991 0.000000802 14 1 0.000012919 0.000015039 -0.000009487 15 1 0.000013492 -0.000014161 -0.000010152 16 1 -0.000025120 -0.000031146 0.000001289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128881 RMS 0.000046719 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 --- 0.00028 0.00343 0.01617 0.01783 0.03437 Eigenvalues --- 0.03987 0.04793 0.05608 0.05977 0.06220 Eigenvalues --- 0.06259 0.06392 0.07045 0.07551 0.08669 Eigenvalues --- 0.09505 0.09614 0.11855 0.14122 0.15195 Eigenvalues --- 0.15426 0.17780 0.18405 0.21679 0.21905 Eigenvalues --- 0.25435 0.30834 0.37331 0.37498 0.52637 Eigenvalues --- 0.55197 0.69102 0.74785 0.78508 0.81636 Eigenvalues --- 0.82375 0.88910 0.91424 0.94732 1.01281 Eigenvalues --- 1.05324 1.67238 Angle between quadratic step and forces= 67.72 degrees. Linear search not attempted -- first point. TrRot= 0.000005 -0.000006 0.000064 0.000001 0.000009 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -0.12068 0.00008 0.00000 0.00021 0.00023 -0.12045 Y1 -2.61918 0.00007 0.00000 -0.00012 -0.00013 -2.61931 Z1 0.70517 -0.00013 0.00000 -0.00011 -0.00004 0.70513 X2 -2.42033 -0.00002 0.00000 -0.00011 -0.00011 -2.42044 Y2 -1.29887 0.00003 0.00000 -0.00007 -0.00008 -1.29894 Z2 -0.36561 0.00007 0.00000 0.00039 0.00048 -0.36513 X3 -2.47544 -0.00002 0.00000 -0.00011 -0.00011 -2.47555 Y3 1.19058 -0.00003 0.00000 -0.00004 -0.00005 1.19053 Z3 -0.36545 0.00007 0.00000 0.00023 0.00032 -0.36513 X4 -0.23637 0.00008 0.00000 0.00011 0.00012 -0.23625 Y4 2.61120 -0.00006 0.00000 0.00019 0.00019 2.61139 Z4 0.70537 -0.00013 0.00000 -0.00031 -0.00024 0.70513 X5 2.26377 -0.00003 0.00000 0.00005 0.00005 2.26383 Y5 1.52590 0.00001 0.00000 0.00001 0.00001 1.52590 Z5 -0.39027 0.00006 0.00000 0.00043 0.00047 -0.38980 X6 2.32924 -0.00003 0.00000 -0.00010 -0.00010 2.32914 Y6 -1.42421 -0.00001 0.00000 -0.00003 -0.00003 -1.42424 Z6 -0.38990 0.00006 0.00000 0.00005 0.00009 -0.38981 X7 -0.15475 0.00003 0.00000 0.00060 0.00061 -0.15414 Y7 -4.62203 -0.00008 0.00000 -0.00029 -0.00030 -4.62233 Z7 0.28644 -0.00001 0.00000 -0.00037 -0.00030 0.28613 X8 -0.10679 -0.00003 0.00000 -0.00022 -0.00019 -0.10698 Y8 -2.42086 0.00001 0.00000 -0.00045 -0.00045 -2.42131 Z8 2.75005 0.00005 0.00000 0.00009 0.00015 2.75020 X9 -3.94942 -0.00001 0.00000 0.00012 0.00012 -3.94930 Y9 -2.40793 -0.00003 0.00000 -0.00021 -0.00022 -2.40816 Z9 -1.10363 -0.00003 0.00000 -0.00010 0.00000 -1.10362 X10 -4.05209 -0.00001 0.00000 0.00010 0.00009 -4.05200 Y10 2.23100 0.00003 0.00000 0.00001 0.00000 2.23100 Z10 -1.10333 -0.00003 0.00000 -0.00040 -0.00030 -1.10363 X11 -0.35907 0.00002 0.00000 0.00052 0.00052 -0.35855 Y11 4.61064 0.00008 0.00000 0.00032 0.00031 4.61095 Z11 0.28693 -0.00001 0.00000 -0.00086 -0.00079 0.28613 X12 -0.21345 -0.00003 0.00000 -0.00061 -0.00059 -0.21404 Y12 2.41338 -0.00001 0.00000 0.00081 0.00080 2.41418 Z12 2.75021 0.00005 0.00000 -0.00007 -0.00001 2.75021 X13 2.45601 -0.00003 0.00000 0.00003 0.00001 2.45602 Y13 2.20089 0.00003 0.00000 0.00036 0.00036 2.20124 Z13 -2.31243 0.00000 0.00000 0.00051 0.00055 -2.31188 X14 3.84504 0.00001 0.00000 0.00006 0.00007 3.84511 Y14 2.26573 0.00002 0.00000 0.00006 0.00006 2.26579 Z14 0.68025 -0.00001 0.00000 0.00042 0.00045 0.68070 X15 3.94135 0.00001 0.00000 0.00026 0.00027 3.94162 Y15 -2.09291 -0.00001 0.00000 -0.00052 -0.00052 -2.09343 Z15 0.68143 -0.00001 0.00000 -0.00077 -0.00074 0.68069 X16 2.55202 -0.00003 0.00000 -0.00098 -0.00100 2.55102 Y16 -2.09047 -0.00003 0.00000 0.00006 0.00006 -2.09041 Z16 -2.31181 0.00000 0.00000 -0.00013 -0.00009 -2.31189 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.000996 0.001800 YES RMS Displacement 0.000362 0.001200 YES Predicted change in Energy=-1.546046D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RHF|3-21G|C6H10|SL4911|29-Nov-2013 |0||# freq rhf/3-21g geom=connectivity||DA_TS_2_IRC_Product_Freq||0,1| C,-0.06386,-1.38601,0.37316|C,-1.280784,-0.687331,-0.193473|C,-1.30994 4,0.63003,-0.193386|C,-0.125083,1.38179,0.373265|C,1.197937,0.80747,-0 .206523|C,1.232579,-0.753662,-0.206324|H,-0.081891,-2.445871,0.151575| H,-0.056513,-1.281063,1.455264|H,-2.089941,-1.274223,-0.584015|H,-2.14 4276,1.180595,-0.583857|H,-0.190011,2.439847,0.151836|H,-0.112954,1.27 7106,1.455351|H,1.299666,1.16466,-1.223685|H,2.034708,1.198971,0.35997 4|H,2.085671,-1.107519,0.360596|H,1.350471,-1.106228,-1.223355||Versio n=EM64W-G09RevD.01|State=1-A|HF=-231.7203739|RMSD=4.335e-009|RMSF=4.67 2e-005|ZeroPoint=0.1571831|Thermal=0.1626261|Dipole=0.0881745,0.001944 ,0.0100482|DipoleDeriv=-0.0412939,-0.0204663,-0.0259189,-0.0300795,0.1 566226,0.0225238,-0.0399711,0.0271956,0.1519651,0.0277175,-0.0636978,0 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9,0.00001416,0.00001015,0.00002512,0.00003115,-0.00000129|||@ LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 17:07:12 2013.