Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1608. 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 02-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Week 2\Part 2\DA_TS_2_B3LYP_REACTAN T _FREQ.chk Default route: MaxDisk=10GB ---------------------------------------- # freq rb3lyp/6-31g(d) 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=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,116=1,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ---------------------------- DA_TS_2_B3LYP_Reactant _Freq ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.39214 1.52752 0.4568 C 1.56926 0.67173 -0.53316 C 1.7251 -0.78797 -0.36937 C 1.08086 -1.52145 0.51903 C -2.757 -0.59844 -0.18145 C -2.60632 0.69503 0.00745 H 1.27691 2.57894 0.27579 H 1.37524 1.21116 1.4824 H 1.6298 1.03679 -1.54344 H 2.41315 -1.26105 -1.0478 H 1.25134 -2.57755 0.60292 H 0.35093 -1.09731 1.18207 H -1.93676 -1.22215 -0.48212 H -3.70406 -1.08698 -0.04521 H -3.42424 1.32317 0.30737 H -1.65655 1.17652 -0.12784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.392140 1.527519 0.456804 2 6 0 1.569255 0.671727 -0.533160 3 6 0 1.725098 -0.787974 -0.369368 4 6 0 1.080860 -1.521446 0.519031 5 6 0 -2.756996 -0.598441 -0.181451 6 6 0 -2.606316 0.695026 0.007454 7 1 0 1.276912 2.578935 0.275789 8 1 0 1.375237 1.211161 1.482404 9 1 0 1.629797 1.036788 -1.543439 10 1 0 2.413152 -1.261048 -1.047802 11 1 0 1.251341 -2.577547 0.602916 12 1 0 0.350925 -1.097307 1.182074 13 1 0 -1.936762 -1.222151 -0.482120 14 1 0 -3.704059 -1.086982 -0.045210 15 1 0 -3.424243 1.323167 0.307369 16 1 0 -1.656547 1.176518 -0.127839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320522 0.000000 3 C 2.480913 1.477106 0.000000 4 C 3.065445 2.481057 1.319953 0.000000 5 C 4.705572 4.522552 4.490034 4.008959 0.000000 6 C 4.108845 4.210487 4.593738 4.332404 1.315844 7 H 1.073089 2.092201 3.457336 4.112265 5.155308 8 H 1.073417 2.095502 2.747363 2.912368 4.808162 9 H 2.073227 1.075918 2.171930 3.331618 4.875750 10 H 3.329025 2.170861 1.075867 2.073108 5.283942 11 H 4.110078 3.456808 2.091017 1.073056 4.538596 12 H 2.915451 2.748788 2.095474 1.073464 3.430341 13 H 4.418580 3.985164 3.689233 3.193419 1.073406 14 H 5.749685 5.580232 5.447039 4.837621 1.074319 15 H 4.823032 5.105476 5.606300 5.332221 2.092066 16 H 3.124020 3.290121 3.918302 3.897544 2.089101 6 7 8 9 10 6 C 0.000000 7 H 4.324416 0.000000 8 H 4.277223 1.826580 0.000000 9 H 4.524016 2.410879 3.041535 0.000000 10 H 5.489522 4.217630 3.686601 2.477771 0.000000 11 H 5.093705 5.166911 3.891421 4.220603 2.409947 12 H 3.652049 3.897892 2.543312 3.690298 3.041700 13 H 2.088912 5.034916 4.555184 4.353108 4.386714 14 H 2.093649 6.192904 5.780512 5.933389 6.201271 15 H 1.074018 4.866088 4.942495 5.389882 6.526089 16 H 1.073406 3.276411 3.433045 3.580992 4.832237 11 12 13 14 15 11 H 0.000000 12 H 1.826823 0.000000 13 H 3.630207 2.831720 0.000000 14 H 5.215155 4.236653 1.825514 0.000000 15 H 6.096229 4.568993 3.051973 2.451821 0.000000 16 H 4.804458 3.303952 2.440829 3.053288 1.826379 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.392140 1.527519 0.456804 2 6 0 1.569255 0.671727 -0.533160 3 6 0 1.725098 -0.787974 -0.369368 4 6 0 1.080860 -1.521446 0.519031 5 6 0 -2.756996 -0.598441 -0.181451 6 6 0 -2.606316 0.695026 0.007454 7 1 0 1.276912 2.578935 0.275789 8 1 0 1.375237 1.211161 1.482404 9 1 0 1.629797 1.036788 -1.543439 10 1 0 2.413152 -1.261048 -1.047802 11 1 0 1.251341 -2.577547 0.602916 12 1 0 0.350925 -1.097307 1.182074 13 1 0 -1.936762 -1.222151 -0.482120 14 1 0 -3.704059 -1.086983 -0.045210 15 1 0 -3.424243 1.323166 0.307369 16 1 0 -1.656547 1.176518 -0.127839 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1268259 1.4851881 1.1903660 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 197.2910446117 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.46D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.572783047 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573725. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 8.72D+01 6.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 6.40D+00 6.18D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.79D-02 5.45D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 5.62D-05 1.22D-03. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 2.99D-08 4.04D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.27D-11 5.50D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 5.66D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 261 with 51 vectors. Isotropic polarizability for W= 0.000000 59.39 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19053 -10.18969 -10.17928 -10.17806 -10.17297 Alpha occ. eigenvalues -- -10.17189 -0.80572 -0.75375 -0.73154 -0.61781 Alpha occ. eigenvalues -- -0.57369 -0.53354 -0.49172 -0.46345 -0.43685 Alpha occ. eigenvalues -- -0.42866 -0.41274 -0.37402 -0.34815 -0.34482 Alpha occ. eigenvalues -- -0.30636 -0.26347 -0.23861 Alpha virt. eigenvalues -- -0.01749 0.02719 0.07005 0.11399 0.12422 Alpha virt. eigenvalues -- 0.14014 0.14971 0.15525 0.17122 0.18056 Alpha virt. eigenvalues -- 0.19127 0.21617 0.25314 0.32235 0.33749 Alpha virt. eigenvalues -- 0.34094 0.39862 0.47519 0.48407 0.52845 Alpha virt. eigenvalues -- 0.54067 0.55508 0.56771 0.58994 0.61407 Alpha virt. eigenvalues -- 0.63923 0.65119 0.65875 0.66281 0.68547 Alpha virt. eigenvalues -- 0.69615 0.70585 0.71865 0.85006 0.85747 Alpha virt. eigenvalues -- 0.87721 0.88030 0.89904 0.90488 0.92931 Alpha virt. eigenvalues -- 0.93834 0.95426 0.97186 1.01168 1.06363 Alpha virt. eigenvalues -- 1.11320 1.12473 1.16387 1.21056 1.24371 Alpha virt. eigenvalues -- 1.28109 1.47347 1.50509 1.51220 1.53660 Alpha virt. eigenvalues -- 1.54568 1.65044 1.76819 1.78299 1.84318 Alpha virt. eigenvalues -- 1.90339 1.92690 1.98115 2.01561 2.03020 Alpha virt. eigenvalues -- 2.11010 2.12022 2.13236 2.23472 2.28372 Alpha virt. eigenvalues -- 2.31792 2.36855 2.40767 2.47734 2.52277 Alpha virt. eigenvalues -- 2.62973 2.70511 2.72879 2.73818 2.85214 Alpha virt. eigenvalues -- 3.05619 4.08898 4.13835 4.15606 4.22875 Alpha virt. eigenvalues -- 4.27250 4.45093 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.013623 0.673321 -0.039457 -0.016224 0.000066 -0.001858 2 C 0.673321 4.771136 0.429490 -0.039271 0.000071 -0.001238 3 C -0.039457 0.429490 4.772853 0.674072 -0.000353 0.000083 4 C -0.016224 -0.039271 0.674072 5.022089 -0.001901 -0.000008 5 C 0.000066 0.000071 -0.000353 -0.001901 4.915795 0.696727 6 C -0.001858 -0.001238 0.000083 -0.000008 0.696727 4.922959 7 H 0.364165 -0.024714 0.005195 0.000145 0.000003 -0.000042 8 H 0.369908 -0.034689 -0.011981 0.005963 -0.000006 -0.000008 9 H -0.052171 0.364023 -0.047394 0.005076 0.000008 -0.000013 10 H 0.005030 -0.047647 0.364213 -0.051951 0.000000 -0.000002 11 H 0.000144 0.005176 -0.024567 0.363958 -0.000001 -0.000002 12 H 0.005596 -0.012160 -0.034339 0.367986 0.001450 0.000830 13 H -0.000084 0.000023 0.001255 0.004008 0.374725 -0.034743 14 H 0.000000 0.000000 0.000002 0.000017 0.378201 -0.037426 15 H 0.000022 0.000009 0.000001 0.000000 -0.037654 0.377355 16 H 0.006454 0.003833 -0.000270 -0.000302 -0.034136 0.371416 7 8 9 10 11 12 1 C 0.364165 0.369908 -0.052171 0.005030 0.000144 0.005596 2 C -0.024714 -0.034689 0.364023 -0.047647 0.005176 -0.012160 3 C 0.005195 -0.011981 -0.047394 0.364213 -0.024567 -0.034339 4 C 0.000145 0.005963 0.005076 -0.051951 0.363958 0.367986 5 C 0.000003 -0.000006 0.000008 0.000000 -0.000001 0.001450 6 C -0.000042 -0.000008 -0.000013 -0.000002 -0.000002 0.000830 7 H 0.563974 -0.043087 -0.008262 -0.000194 0.000004 -0.000134 8 H -0.043087 0.558495 0.006478 0.000140 -0.000146 0.002063 9 H -0.008262 0.006478 0.601757 -0.002921 -0.000194 0.000138 10 H -0.000194 0.000140 -0.002921 0.602584 -0.008294 0.006360 11 H 0.000004 -0.000146 -0.000194 -0.008294 0.564229 -0.042473 12 H -0.000134 0.002063 0.000138 0.006360 -0.042473 0.551634 13 H -0.000003 -0.000009 -0.000026 0.000003 0.000011 0.000169 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000003 15 H -0.000001 0.000001 0.000000 0.000000 0.000000 0.000000 16 H 0.000188 0.000007 0.000063 0.000008 0.000006 0.000306 13 14 15 16 1 C -0.000084 0.000000 0.000022 0.006454 2 C 0.000023 0.000000 0.000009 0.003833 3 C 0.001255 0.000002 0.000001 -0.000270 4 C 0.004008 0.000017 0.000000 -0.000302 5 C 0.374725 0.378201 -0.037654 -0.034136 6 C -0.034743 -0.037426 0.377355 0.371416 7 H -0.000003 0.000000 -0.000001 0.000188 8 H -0.000009 0.000000 0.000001 0.000007 9 H -0.000026 0.000000 0.000000 0.000063 10 H 0.000003 0.000000 0.000000 0.000008 11 H 0.000011 0.000000 0.000000 0.000006 12 H 0.000169 0.000003 0.000000 0.000306 13 H 0.554508 -0.044355 0.005636 -0.009810 14 H -0.044355 0.569473 -0.009708 0.005507 15 H 0.005636 -0.009708 0.570259 -0.043587 16 H -0.009810 0.005507 -0.043587 0.550048 Mulliken charges: 1 1 C -0.328535 2 C -0.087363 3 C -0.088804 4 C -0.333654 5 C -0.292994 6 C -0.294029 7 H 0.142764 8 H 0.146871 9 H 0.133438 10 H 0.132671 11 H 0.142150 12 H 0.152570 13 H 0.148692 14 H 0.138287 15 H 0.137668 16 H 0.150268 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038899 2 C 0.046075 3 C 0.043866 4 C -0.038934 5 C -0.006015 6 C -0.006093 APT charges: 1 1 C -0.118977 2 C 0.042255 3 C 0.048426 4 C -0.112436 5 C -0.050376 6 C -0.046929 7 H 0.032702 8 H 0.035171 9 H 0.002027 10 H -0.000099 11 H 0.027327 12 H 0.039718 13 H 0.032204 14 H 0.017504 15 H 0.015950 16 H 0.035535 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.051105 2 C 0.044282 3 C 0.048327 4 C -0.045392 5 C -0.000668 6 C 0.004556 Electronic spatial extent (au): = 1013.6121 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3123 Y= -0.0047 Z= -0.1049 Tot= 0.3295 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7565 YY= -35.0562 ZZ= -38.1840 XY= -0.4128 XZ= -2.2121 YZ= 0.1891 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4242 YY= 2.2760 ZZ= -0.8518 XY= -0.4128 XZ= -2.2121 YZ= 0.1891 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.9122 YYY= 0.1454 ZZZ= -0.1462 XYY= 0.1704 XXY= -3.4467 XXZ= -1.6146 XZZ= 6.0310 YZZ= 1.0491 YYZ= 0.6740 XYZ= -0.3517 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -927.9477 YYYY= -323.2006 ZZZZ= -99.6668 XXXY= -6.9791 XXXZ= -24.5990 YYYX= -4.1717 YYYZ= -2.1435 ZZZX= -4.7828 ZZZY= 0.1955 XXYY= -205.4056 XXZZ= -183.0616 YYZZ= -74.8866 XXYZ= 6.9560 YYXZ= -2.0113 ZZXY= 1.9890 N-N= 1.972910446117D+02 E-N=-9.367186890103D+02 KE= 2.325053947462D+02 Exact polarizability: 48.446 1.487 82.063 -10.369 2.220 47.650 Approx polarizability: 61.532 5.089 124.331 -17.110 5.251 73.350 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 --- -342.7414 -221.9247 -218.8207 -197.4064 -180.1201 -130.5723 Low frequencies --- -87.7446 -0.0006 0.0004 ****** 6 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 7.0273957 1.2824939 3.5634162 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 -- -340.9801 -215.9950 -209.7308 Red. masses -- 1.0171 1.8853 1.8811 Frc consts -- 0.0697 0.0518 0.0488 IR Inten -- 1.1007 0.1287 0.0496 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.08 -0.01 0.01 -0.09 0.00 -0.06 2 6 0.01 0.00 0.01 -0.05 -0.02 0.00 0.11 -0.02 -0.01 3 6 0.01 0.00 0.01 -0.08 -0.03 -0.03 0.08 -0.02 0.05 4 6 -0.01 0.00 0.00 0.04 0.00 0.07 -0.10 -0.01 -0.08 5 6 0.00 0.00 -0.01 0.16 0.01 -0.06 0.10 0.02 0.02 6 6 0.00 0.00 -0.01 -0.15 0.04 0.01 -0.10 0.03 0.08 7 1 0.00 0.00 0.00 0.06 -0.01 0.02 0.01 0.00 -0.11 8 1 -0.04 0.00 0.00 0.21 0.00 0.02 -0.37 0.01 -0.07 9 1 0.04 0.00 0.01 -0.19 -0.02 -0.01 0.40 -0.03 0.00 10 1 0.03 0.00 0.03 -0.26 -0.06 -0.19 0.29 -0.01 0.26 11 1 -0.01 0.00 0.01 -0.02 -0.02 0.01 -0.07 0.01 0.02 12 1 -0.03 0.00 -0.02 0.21 0.04 0.24 -0.30 -0.01 -0.29 13 1 -0.11 0.08 -0.49 0.33 0.24 -0.08 0.21 0.15 0.05 14 1 0.11 -0.08 0.47 0.29 -0.24 -0.10 0.16 -0.13 -0.08 15 1 0.11 -0.08 0.47 -0.32 -0.19 0.04 -0.22 -0.11 0.05 16 1 -0.11 0.08 -0.48 -0.27 0.29 0.06 -0.16 0.18 0.18 4 5 6 A A A Frequencies -- -196.7051 -171.9228 -79.1208 Red. masses -- 1.4262 2.3012 3.5647 Frc consts -- 0.0325 0.0401 0.0131 IR Inten -- 0.1394 0.0381 0.0324 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.01 0.01 -0.03 0.07 0.28 0.07 0.03 2 6 0.12 0.02 0.02 -0.03 0.01 0.03 0.09 0.05 0.01 3 6 -0.08 -0.01 -0.07 0.03 0.02 -0.01 -0.09 0.03 0.00 4 6 0.02 0.02 0.03 -0.01 -0.04 -0.09 -0.28 0.13 -0.05 5 6 0.00 -0.02 0.05 0.06 -0.01 0.21 0.00 -0.14 0.02 6 6 0.00 -0.01 -0.04 -0.06 0.06 -0.21 0.00 -0.13 -0.01 7 1 0.17 0.02 0.03 -0.05 -0.03 0.14 0.42 0.09 0.05 8 1 -0.47 -0.05 -0.01 0.12 -0.09 0.06 0.31 0.05 0.02 9 1 0.51 0.09 0.07 -0.13 0.05 0.03 0.07 0.05 0.00 10 1 -0.35 -0.08 -0.29 0.13 0.08 0.05 -0.11 -0.06 0.05 11 1 -0.14 -0.02 -0.12 0.05 -0.03 -0.10 -0.46 0.10 -0.02 12 1 0.28 0.07 0.28 -0.10 -0.10 -0.16 -0.27 0.26 -0.13 13 1 0.00 -0.04 0.09 0.12 -0.03 0.39 0.01 -0.14 0.04 14 1 0.00 -0.01 0.09 0.12 -0.07 0.41 0.00 -0.14 0.02 15 1 0.01 0.02 -0.08 -0.12 0.08 -0.40 0.00 -0.13 -0.02 16 1 0.00 -0.02 -0.09 -0.12 0.12 -0.40 0.00 -0.13 -0.01 7 8 9 A A A Frequencies -- 54.2096 202.7265 352.0309 Red. masses -- 4.9043 2.3514 1.3867 Frc consts -- 0.0085 0.0569 0.1013 IR Inten -- 0.1113 0.0472 11.3398 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.01 0.05 0.21 -0.07 0.06 -0.03 0.01 2 6 0.18 0.00 0.01 -0.02 0.01 0.10 -0.07 0.04 -0.08 3 6 0.17 0.00 0.00 -0.06 0.00 0.08 -0.11 0.04 0.00 4 6 0.17 0.00 0.01 0.00 -0.22 -0.06 0.04 -0.03 0.05 5 6 -0.34 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 -0.34 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.19 0.00 0.01 0.23 0.19 -0.34 0.50 0.05 0.19 8 1 0.18 0.00 0.01 -0.06 0.47 0.01 -0.24 -0.22 -0.06 9 1 0.18 0.00 0.01 0.06 -0.11 0.06 0.29 0.10 -0.03 10 1 0.16 -0.01 -0.01 -0.09 0.11 -0.03 0.17 0.12 0.22 11 1 0.16 0.00 0.01 0.08 -0.23 -0.37 0.46 0.05 0.23 12 1 0.19 0.01 0.02 0.02 -0.45 0.11 -0.21 -0.23 -0.10 13 1 -0.33 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 14 1 -0.33 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.02 15 1 -0.34 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 16 1 -0.35 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 576.3664 715.0644 777.1959 Red. masses -- 1.8249 1.7757 1.0425 Frc consts -- 0.3572 0.5349 0.3710 IR Inten -- 4.1439 4.8091 2.8583 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.05 -0.01 0.03 0.02 0.00 0.00 0.00 2 6 -0.10 -0.09 0.12 0.18 0.03 0.03 0.00 0.00 0.00 3 6 0.02 -0.10 -0.15 -0.15 -0.03 -0.10 0.00 0.00 0.00 4 6 0.04 0.05 -0.03 -0.01 -0.02 0.02 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.01 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.04 0.00 -0.01 7 1 0.33 0.03 -0.30 -0.57 -0.06 -0.14 0.00 0.00 0.00 8 1 -0.20 0.40 0.15 0.23 0.18 0.07 0.00 0.00 0.00 9 1 0.07 0.07 0.19 -0.12 0.10 0.04 0.00 0.00 0.00 10 1 0.19 0.05 -0.07 0.05 -0.09 0.13 0.00 0.00 0.00 11 1 0.02 0.08 0.45 0.49 0.08 0.32 0.00 0.00 0.00 12 1 -0.01 0.36 -0.28 -0.22 -0.18 -0.10 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.28 -0.41 -0.01 14 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.18 0.45 0.12 15 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.28 -0.42 -0.01 16 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.18 0.45 0.12 13 14 15 A A A Frequencies -- 861.8167 889.4176 890.4514 Red. masses -- 1.9552 1.3810 1.4565 Frc consts -- 0.8556 0.6437 0.6804 IR Inten -- 1.7325 87.4946 9.3765 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.14 0.00 0.09 0.02 0.01 -0.15 0.02 -0.01 2 6 -0.01 0.14 -0.05 -0.03 0.01 0.00 0.06 0.04 -0.01 3 6 0.04 -0.15 -0.02 -0.04 -0.02 -0.04 -0.02 -0.04 -0.03 4 6 -0.02 -0.14 0.00 0.11 0.01 0.10 0.06 -0.02 0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 -0.17 0.21 0.48 -0.36 -0.03 0.00 0.54 0.12 0.14 8 1 -0.14 -0.30 -0.13 -0.35 -0.05 -0.02 0.62 0.02 0.01 9 1 -0.08 0.06 -0.09 0.01 0.02 0.00 -0.02 0.03 -0.02 10 1 0.12 -0.06 0.00 0.02 0.00 0.00 0.01 -0.03 0.00 11 1 -0.23 -0.14 0.49 -0.45 -0.11 -0.35 -0.28 -0.09 -0.12 12 1 0.22 0.30 0.00 -0.42 -0.08 -0.42 -0.25 -0.02 -0.27 13 1 0.00 -0.01 0.02 -0.01 0.01 -0.06 -0.01 0.01 -0.04 14 1 0.00 0.01 0.01 -0.01 0.01 -0.06 0.00 0.00 -0.03 15 1 0.00 0.00 0.00 -0.01 0.00 -0.03 0.01 0.00 0.03 16 1 0.00 0.01 -0.01 -0.01 0.01 -0.02 0.01 -0.01 0.04 16 17 18 A A A Frequencies -- 913.8138 926.0024 977.7878 Red. masses -- 1.5416 1.1682 1.1060 Frc consts -- 0.7585 0.5902 0.6230 IR Inten -- 1.4943 69.2510 1.3563 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.02 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.02 0.01 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.03 0.05 4 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.02 -0.01 5 6 0.04 -0.03 0.16 0.01 -0.01 0.06 0.00 0.00 0.00 6 6 -0.03 0.02 -0.13 0.02 -0.02 0.10 0.00 0.00 0.00 7 1 -0.03 0.00 0.00 0.03 0.01 0.01 -0.24 0.01 0.07 8 1 -0.03 -0.01 0.00 0.04 0.00 0.00 0.30 -0.05 -0.03 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.54 -0.05 0.03 10 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.42 0.02 -0.42 11 1 0.05 0.01 0.04 0.03 0.01 0.02 0.13 0.02 0.24 12 1 0.04 0.01 0.04 0.02 0.00 0.02 -0.21 0.02 -0.27 13 1 -0.12 0.09 -0.52 -0.10 0.07 -0.42 0.00 0.00 0.01 14 1 -0.13 0.10 -0.57 -0.09 0.07 -0.39 0.00 0.00 0.01 15 1 0.09 -0.07 0.39 -0.13 0.10 -0.54 0.00 0.00 0.00 16 1 0.08 -0.06 0.35 -0.12 0.09 -0.53 0.00 0.00 0.01 19 20 21 A A A Frequencies -- 995.4697 1041.1631 1051.4507 Red. masses -- 1.0867 1.0105 1.5247 Frc consts -- 0.6345 0.6454 0.9932 IR Inten -- 26.8990 0.1355 0.0922 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.06 2 6 -0.06 -0.01 -0.01 0.00 0.00 0.01 -0.06 0.09 -0.09 3 6 -0.05 0.00 -0.03 -0.01 0.01 0.00 0.10 -0.09 -0.01 4 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.04 0.01 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.26 -0.04 -0.04 0.00 0.00 0.01 0.03 -0.05 -0.19 8 1 0.36 0.06 0.03 0.00 -0.01 -0.01 0.00 0.30 0.15 9 1 0.57 0.10 0.06 -0.01 -0.03 -0.01 0.10 0.56 0.09 10 1 0.39 0.12 0.33 0.00 0.03 -0.01 -0.16 -0.54 0.04 11 1 -0.20 -0.05 -0.14 -0.01 0.00 0.01 0.12 0.02 -0.14 12 1 0.25 0.08 0.21 0.00 0.02 -0.02 -0.12 -0.27 0.13 13 1 0.00 0.00 0.00 0.11 -0.08 0.49 0.01 -0.01 0.05 14 1 -0.01 0.01 -0.01 -0.11 0.08 -0.47 -0.01 0.01 -0.04 15 1 0.00 0.00 0.01 0.11 -0.08 0.46 0.01 -0.01 0.04 16 1 0.00 0.00 -0.01 -0.12 0.09 -0.50 -0.01 0.01 -0.05 22 23 24 A A A Frequencies -- 1090.0859 1229.5582 1313.0298 Red. masses -- 1.6650 1.5655 1.2204 Frc consts -- 1.1657 1.3945 1.2396 IR Inten -- 4.9909 0.5212 0.4587 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.12 -0.03 0.00 0.00 0.00 0.01 0.00 -0.08 2 6 -0.04 -0.08 0.08 0.00 0.00 0.00 0.01 -0.03 0.05 3 6 0.04 -0.09 -0.07 0.00 0.00 0.00 0.04 -0.03 -0.02 4 6 -0.02 0.12 0.00 0.00 0.00 0.00 -0.05 0.01 0.06 5 6 0.00 0.00 0.00 0.15 -0.01 -0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.15 0.01 0.04 0.00 0.00 0.00 7 1 -0.04 0.20 0.45 0.01 0.00 0.00 -0.01 0.00 -0.02 8 1 0.04 -0.30 -0.15 0.00 0.00 0.00 0.04 -0.24 -0.16 9 1 0.10 -0.30 0.01 0.00 0.00 0.00 -0.11 0.58 0.26 10 1 0.05 -0.31 0.10 0.00 0.00 0.00 0.14 0.53 -0.31 11 1 0.32 0.15 -0.36 0.00 0.00 0.00 -0.02 0.00 0.01 12 1 -0.09 -0.29 0.17 0.00 0.00 0.00 -0.10 -0.22 0.16 13 1 0.00 0.00 0.02 -0.18 -0.45 -0.04 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 -0.08 0.47 0.10 0.00 0.00 0.00 15 1 0.00 0.00 0.01 0.19 0.46 0.03 0.00 0.00 0.00 16 1 0.00 0.00 -0.01 0.07 -0.46 -0.09 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1342.5765 1404.2735 1444.1913 Red. masses -- 1.3365 1.1280 1.1355 Frc consts -- 1.4194 1.3106 1.3954 IR Inten -- 0.0973 0.9506 1.0221 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.08 0.00 0.00 0.00 0.00 -0.01 -0.02 2 6 0.00 -0.05 0.07 0.00 0.00 0.00 0.02 -0.05 -0.05 3 6 -0.05 0.06 0.04 0.00 0.00 0.00 -0.03 -0.04 0.05 4 6 0.06 -0.02 -0.06 0.00 0.00 0.00 -0.01 -0.01 0.02 5 6 0.00 0.00 0.00 0.01 0.07 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 -0.07 -0.01 0.00 0.00 0.00 7 1 0.00 0.02 -0.01 0.00 0.00 0.00 -0.05 0.09 0.50 8 1 0.04 -0.29 -0.18 0.00 -0.01 0.00 -0.06 0.45 0.13 9 1 -0.09 0.52 0.28 0.00 0.00 0.00 -0.04 0.20 0.04 10 1 -0.18 -0.49 0.32 0.00 -0.01 0.00 0.01 0.18 -0.07 11 1 0.00 -0.02 0.00 -0.01 0.00 0.01 0.31 0.03 -0.36 12 1 0.11 0.27 -0.19 0.00 -0.01 0.00 0.07 0.40 -0.18 13 1 0.00 0.00 0.00 0.26 0.43 0.01 0.00 0.00 0.00 14 1 0.00 0.00 0.00 -0.16 0.46 0.12 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.25 -0.42 -0.01 -0.01 -0.01 0.00 16 1 0.00 0.01 0.00 0.15 -0.46 -0.12 0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1470.8507 1474.8303 1758.1833 Red. masses -- 1.2062 1.1118 6.1374 Frc consts -- 1.5374 1.4248 11.1779 IR Inten -- 7.5373 6.2138 2.3359 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.03 0.00 0.00 0.00 -0.04 0.23 0.24 2 6 0.01 -0.08 -0.02 0.00 0.00 0.00 0.05 -0.32 -0.21 3 6 0.01 0.08 -0.03 0.00 0.00 0.00 0.12 0.26 -0.18 4 6 0.02 0.01 -0.03 0.00 0.00 0.00 -0.14 -0.17 0.19 5 6 0.00 0.00 0.00 0.01 0.07 0.01 -0.01 -0.05 -0.01 6 6 0.00 0.00 0.00 0.01 0.07 0.01 0.01 0.05 0.01 7 1 -0.04 0.09 0.50 0.00 0.00 -0.03 0.03 0.18 -0.27 8 1 -0.06 0.40 0.10 0.00 -0.02 -0.01 -0.01 -0.38 0.09 9 1 -0.03 0.11 0.05 0.00 0.00 0.00 -0.06 0.18 -0.08 10 1 -0.02 -0.11 0.07 0.00 0.00 0.00 0.09 -0.12 0.00 11 1 -0.37 -0.04 0.40 0.01 0.00 -0.01 0.14 -0.19 -0.16 12 1 -0.06 -0.42 0.18 0.00 0.01 0.00 -0.03 0.34 0.03 13 1 -0.02 -0.02 0.00 -0.32 -0.38 0.01 0.05 0.02 -0.01 14 1 0.01 -0.02 -0.01 0.23 -0.42 -0.13 -0.05 0.03 0.02 15 1 -0.01 -0.01 0.00 -0.32 -0.38 0.01 -0.06 -0.02 0.01 16 1 0.01 -0.01 -0.01 0.23 -0.43 -0.13 0.05 -0.03 -0.02 31 32 33 A A A Frequencies -- 1764.7484 1777.9679 3275.8123 Red. masses -- 4.0084 4.7610 1.0482 Frc consts -- 7.3551 8.8674 6.6274 IR Inten -- 0.3799 1.7709 15.7603 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.02 -0.04 0.17 0.19 0.00 0.00 0.00 2 6 0.00 -0.03 -0.02 0.05 -0.18 -0.21 0.00 0.00 0.00 3 6 0.01 0.03 -0.02 -0.14 -0.19 0.22 0.00 0.00 0.00 4 6 -0.01 -0.02 0.02 0.14 0.17 -0.20 0.00 0.00 0.00 5 6 0.04 0.36 0.05 0.00 0.00 0.00 0.01 0.04 0.01 6 6 -0.04 -0.36 -0.05 0.00 0.00 0.00 0.00 0.04 0.01 7 1 0.00 0.02 -0.02 -0.03 0.13 -0.26 0.00 0.01 0.00 8 1 0.00 -0.03 0.01 0.04 -0.28 0.09 0.00 0.00 0.01 9 1 0.00 0.01 -0.01 -0.05 0.34 -0.06 0.00 0.00 0.00 10 1 0.01 -0.01 0.00 -0.07 0.36 -0.03 0.01 0.00 -0.01 11 1 0.01 -0.02 -0.02 -0.23 0.18 0.16 0.00 0.01 0.00 12 1 0.00 0.03 0.00 0.09 -0.33 0.00 0.01 -0.01 -0.01 13 1 -0.39 -0.15 0.07 0.00 0.00 0.00 0.37 -0.27 -0.13 14 1 0.36 -0.20 -0.12 0.00 0.00 0.00 -0.50 -0.25 0.07 15 1 0.39 0.14 -0.07 0.01 0.01 0.00 0.39 -0.29 -0.14 16 1 -0.35 0.21 0.12 -0.01 0.01 0.00 -0.39 -0.19 0.06 34 35 36 A A A Frequencies -- 3278.8871 3284.6520 3291.0112 Red. masses -- 1.0768 1.0637 1.0720 Frc consts -- 6.8208 6.7613 6.8407 IR Inten -- 5.9320 23.3776 11.2361 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.01 -0.03 -0.04 2 6 0.00 0.02 -0.05 0.00 0.01 -0.03 0.00 0.00 0.03 3 6 -0.03 0.02 0.03 0.02 -0.02 -0.02 0.02 -0.01 -0.02 4 6 -0.01 -0.01 0.01 0.02 0.02 -0.02 -0.02 -0.02 0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 1 -0.03 0.25 -0.05 -0.04 0.41 -0.08 -0.04 0.41 -0.08 8 1 0.00 -0.06 0.16 0.00 -0.11 0.34 -0.01 -0.15 0.46 9 1 -0.04 -0.22 0.61 -0.02 -0.15 0.39 0.02 0.10 -0.27 10 1 0.40 -0.27 -0.39 -0.28 0.20 0.28 -0.18 0.12 0.18 11 1 -0.04 0.25 -0.02 0.07 -0.42 0.03 -0.07 0.41 -0.03 12 1 0.11 -0.07 -0.10 -0.25 0.15 0.22 0.33 -0.20 -0.30 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.01 14 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 15 1 -0.01 0.01 0.00 0.01 0.00 0.00 -0.04 0.03 0.02 16 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.02 -0.01 37 38 39 A A A Frequencies -- 3292.6797 3299.1983 3354.1756 Red. masses -- 1.0747 1.0867 1.1142 Frc consts -- 6.8651 6.9689 7.3856 IR Inten -- 3.5065 6.0564 0.7184 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.05 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.03 0.02 0.03 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.02 0.01 -0.02 0.00 0.00 0.00 5 6 -0.01 -0.05 -0.01 0.00 0.00 0.00 -0.07 0.01 0.02 6 6 0.00 0.06 0.01 0.00 0.00 0.00 0.06 0.00 -0.02 7 1 0.00 0.04 -0.01 -0.03 0.25 -0.05 0.00 0.00 0.00 8 1 0.00 -0.02 0.05 0.00 -0.11 0.34 0.00 0.00 0.00 9 1 0.00 0.02 -0.04 0.03 0.19 -0.50 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.35 -0.25 -0.35 0.00 0.00 0.00 11 1 -0.01 0.03 0.00 0.04 -0.26 0.02 0.00 -0.02 0.00 12 1 0.02 -0.01 -0.02 -0.25 0.15 0.22 0.01 0.00 -0.01 13 1 -0.34 0.25 0.12 0.01 -0.01 0.00 0.43 -0.33 -0.16 14 1 0.45 0.22 -0.07 -0.02 -0.01 0.00 0.42 0.22 -0.06 15 1 0.42 -0.31 -0.15 -0.01 0.01 0.00 -0.33 0.26 0.12 16 1 -0.44 -0.21 0.06 0.01 0.01 0.00 -0.44 -0.23 0.06 40 41 42 A A A Frequencies -- 3372.6027 3374.4583 3379.2564 Red. masses -- 1.1161 1.1163 1.1174 Frc consts -- 7.4797 7.4892 7.5181 IR Inten -- 22.2546 10.0428 22.0123 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.05 0.00 -0.05 0.04 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 4 6 -0.03 0.05 0.02 -0.04 0.06 0.02 -0.01 0.01 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.06 -0.01 -0.02 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.07 0.00 -0.02 7 1 0.06 -0.56 0.09 -0.05 0.42 -0.07 0.00 0.03 0.00 8 1 -0.01 -0.16 0.52 0.01 0.12 -0.40 0.00 0.01 -0.03 9 1 0.00 -0.03 0.08 0.00 0.02 -0.06 0.00 0.00 0.00 10 1 0.04 -0.03 -0.04 0.05 -0.04 -0.05 0.01 -0.01 -0.01 11 1 0.07 -0.43 0.04 0.09 -0.55 0.05 0.01 -0.09 0.01 12 1 0.28 -0.16 -0.26 0.37 -0.21 -0.33 0.06 -0.04 -0.06 13 1 0.01 -0.01 0.00 0.04 -0.03 -0.01 -0.38 0.29 0.14 14 1 0.01 0.01 0.00 0.05 0.02 -0.01 -0.38 -0.20 0.05 15 1 0.02 -0.02 -0.01 0.05 -0.04 -0.02 -0.37 0.29 0.14 16 1 0.03 0.02 0.00 0.07 0.03 -0.01 -0.48 -0.25 0.07 ------------------- - 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 -- 437.319451215.160011516.12300 X 0.99999 -0.00041 -0.00408 Y 0.00042 0.99999 0.00321 Z 0.00408 -0.00321 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.19806 0.07128 0.05713 Rotational constants (GHZ): 4.12683 1.48519 1.19037 6 imaginary frequencies ignored. Zero-point vibrational energy 361858.4 (Joules/Mol) 86.48623 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 78.00 291.68 506.49 829.26 1028.82 (Kelvin) 1118.21 1239.96 1279.67 1281.16 1314.77 1332.31 1406.82 1432.26 1498.00 1512.80 1568.39 1769.06 1889.15 1931.67 2020.43 2077.87 2116.22 2121.95 2529.63 2539.08 2558.10 4713.16 4717.58 4725.88 4735.03 4737.43 4746.80 4825.90 4852.42 4855.09 4861.99 Zero-point correction= 0.137825 (Hartree/Particle) Thermal correction to Energy= 0.143268 Thermal correction to Enthalpy= 0.144212 Thermal correction to Gibbs Free Energy= 0.107379 Sum of electronic and zero-point Energies= -234.434958 Sum of electronic and thermal Energies= -234.429515 Sum of electronic and thermal Enthalpies= -234.428571 Sum of electronic and thermal Free Energies= -234.465404 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.902 19.080 77.523 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 28.179 Vibrational 88.125 13.119 10.215 Vibration 1 0.596 1.976 4.658 Vibration 2 0.639 1.836 2.108 Vibration 3 0.729 1.571 1.157 Vibration 4 0.933 1.082 0.492 Q Log10(Q) Ln(Q) Total Bot 0.406806D-49 -49.390613 -113.726089 Total V=0 0.100962D+15 14.004156 32.245761 Vib (Bot) 0.433172D-62 -62.363340 -143.596897 Vib (Bot) 1 0.381178D+01 0.581128 1.338097 Vib (Bot) 2 0.982537D+00 -0.007651 -0.017618 Vib (Bot) 3 0.523408D+00 -0.281159 -0.647393 Vib (Bot) 4 0.265346D+00 -0.576188 -1.326722 Vib (V=0) 0.107505D+02 1.031429 2.374953 Vib (V=0) 1 0.434444D+01 0.637933 1.468896 Vib (V=0) 2 0.160244D+01 0.204782 0.471529 Vib (V=0) 3 0.122385D+01 0.087728 0.202000 Vib (V=0) 4 0.106605D+01 0.027776 0.063957 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.321314D+06 5.506930 12.680174 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001838137 0.009213752 0.008311768 2 6 0.002870004 -0.020206618 -0.006449421 3 6 0.003811703 0.019379429 -0.008808508 4 6 -0.005509939 -0.008195825 0.008394615 5 6 -0.001489419 -0.009853024 -0.001525796 6 6 0.001003458 0.009692831 0.001533309 7 1 -0.001326802 0.009751725 -0.001513088 8 1 -0.000089154 -0.002986781 0.009508890 9 1 0.001184790 0.003941543 -0.009618471 10 1 0.006140440 -0.005030913 -0.006902754 11 1 0.001621027 -0.009793393 0.001068400 12 1 -0.006814839 0.004011279 0.005969934 13 1 0.007754711 -0.006061803 -0.002760227 14 1 -0.008616511 -0.004550809 0.001181616 15 1 -0.007577449 0.006006624 0.002841569 16 1 0.008876116 0.004681982 -0.001231837 ------------------------------------------------------------------- Cartesian Forces: Max 0.020206618 RMS 0.007175226 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 --- -0.00448 -0.00335 -0.00307 -0.00276 -0.00202 Eigenvalues --- -0.00076 0.00054 0.00368 0.00803 0.02608 Eigenvalues --- 0.02687 0.03103 0.04133 0.04778 0.05406 Eigenvalues --- 0.06989 0.07387 0.07433 0.07860 0.08757 Eigenvalues --- 0.11322 0.12640 0.13004 0.14523 0.15523 Eigenvalues --- 0.16112 0.17899 0.21796 0.25964 0.33969 Eigenvalues --- 0.42710 0.54679 0.57551 0.76107 0.86653 Eigenvalues --- 0.90166 0.97722 1.03153 1.06169 1.55668 Eigenvalues --- 1.60766 1.64768 Eigenvalue 1 is -4.48D-03 should be greater than 0.000000 Eigenvector: Z13 Z15 Z16 Z14 X9 1 0.47335 -0.45201 0.45188 -0.43321 -0.15620 X8 X12 X15 Z10 X10 1 0.14350 0.11829 -0.11817 -0.11627 -0.11204 Eigenvalue 2 is -3.35D-03 should be greater than 0.000000 Eigenvector: X13 Y16 X14 X15 Y13 1 0.32660 0.31486 0.30698 -0.29844 0.27877 X16 Y14 X10 X8 Z12 1 -0.27568 -0.21954 -0.20883 0.20463 0.19177 Eigenvalue 3 is -3.07D-03 should be greater than 0.000000 Eigenvector: X9 X8 Z16 Z12 X10 1 0.37900 -0.33329 0.32898 -0.28798 0.27922 X12 X15 Z10 X13 Z13 1 -0.25302 -0.21087 0.20689 0.18734 0.15387 Eigenvalue 4 is -2.76D-03 should be greater than 0.000000 Eigenvector: Z14 Z13 Z15 Z16 Z5 1 0.39670 0.38948 -0.38378 -0.38020 0.22126 Z6 Z11 Z7 X15 X13 1 -0.21101 -0.16716 0.15726 -0.15275 0.14904 Eigenvalue 5 is -2.02D-03 should be greater than 0.000000 Eigenvector: X9 X8 X10 Z12 X12 1 0.47616 -0.44901 -0.37020 0.32668 0.30191 Z10 X7 Y12 X11 X2 1 -0.27610 0.13886 0.12956 -0.12796 0.12223 Eigenvalue 6 is -7.61D-04 should be greater than 0.000000 Eigenvector: X11 X7 X8 X1 X4 1 0.43636 -0.40793 -0.28734 -0.27140 0.26919 X12 Y12 Y13 Y5 Y16 1 0.26110 -0.25110 0.16840 0.16042 0.16037 Quadratic step=3.521D-01 exceeds max=3.000D-01 adjusted using Lamda=-3.681D-04. Angle between NR and scaled steps= 6.01 degrees. Angle between quadratic step and forces= 70.52 degrees. Linear search not attempted -- first point. TrRot= -0.000035 -0.000041 0.000924 1.716540 0.000380 -1.716322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.63076 -0.00184 0.00000 -0.02699 -0.02771 2.60306 Y1 2.88659 0.00921 0.00000 0.03392 0.03477 2.92136 Z1 0.86323 0.00831 0.00000 -0.00109 -0.00112 0.86211 X2 2.96546 0.00287 0.00000 0.03598 0.03573 3.00119 Y2 1.26938 -0.02021 0.00000 -0.00650 -0.00627 1.26311 Z2 -1.00753 -0.00645 0.00000 -0.00098 -0.00036 -1.00789 X3 3.25996 0.00381 0.00000 -0.01138 -0.01106 3.24891 Y3 -1.48906 0.01938 0.00000 -0.00009 0.00030 -1.48875 Z3 -0.69800 -0.00881 0.00000 -0.01959 -0.01792 -0.71593 X4 2.04253 -0.00551 0.00000 0.02299 0.02353 2.06606 Y4 -2.87512 -0.00820 0.00000 -0.03362 -0.03284 -2.90795 Z4 0.98083 0.00839 0.00000 0.02959 0.03173 1.01255 X5 -5.20997 -0.00149 0.00000 -0.01339 -0.01316 -5.22313 Y5 -1.13089 -0.00985 0.00000 -0.00958 -0.01089 -1.14178 Z5 -0.34289 -0.00153 0.00000 -0.01119 -0.01012 -0.35301 X6 -4.92522 0.00100 0.00000 -0.00765 -0.00797 -4.93320 Y6 1.31341 0.00969 0.00000 0.01509 0.01399 1.32740 Z6 0.01409 0.00153 0.00000 0.01326 0.01341 0.02750 X7 2.41301 -0.00133 0.00000 0.01138 0.01024 2.42325 Y7 4.87348 0.00975 0.00000 0.05682 0.05749 4.93097 Z7 0.52117 -0.00151 0.00000 -0.03485 -0.03565 0.48552 X8 2.59882 -0.00009 0.00000 -0.11468 -0.11538 2.48345 Y8 2.28876 -0.00299 0.00000 0.04224 0.04380 2.33256 Z8 2.80134 0.00951 0.00000 0.02620 0.02639 2.82772 X9 3.07987 0.00118 0.00000 0.14048 0.14018 3.22005 Y9 1.95925 0.00394 0.00000 0.02036 0.01992 1.97916 Z9 -2.91668 -0.00962 0.00000 -0.01339 -0.01304 -2.92972 X10 4.56020 0.00614 0.00000 -0.07229 -0.07168 4.48851 Y10 -2.38304 -0.00503 0.00000 -0.03638 -0.03622 -2.41926 Z10 -1.98006 -0.00690 0.00000 -0.09857 -0.09649 -2.07655 X11 2.36469 0.00162 0.00000 0.01881 0.01978 2.38447 Y11 -4.87086 -0.00979 0.00000 -0.06243 -0.06153 -4.93239 Z11 1.13935 0.00107 0.00000 -0.01583 -0.01292 1.12642 X12 0.66315 -0.00681 0.00000 0.05756 0.05785 0.72100 Y12 -2.07361 0.00401 0.00000 -0.03074 -0.02974 -2.10335 Z12 2.23380 0.00597 0.00000 0.10580 0.10755 2.34135 X13 -3.65995 0.00775 0.00000 0.00854 0.00907 -3.65088 Y13 -2.30953 -0.00606 0.00000 -0.02167 -0.02286 -2.33239 Z13 -0.91107 -0.00276 0.00000 -0.01668 -0.01508 -0.92615 X14 -6.99966 -0.00862 0.00000 -0.03818 -0.03776 -7.03742 Y14 -2.05410 -0.00455 0.00000 -0.01813 -0.01975 -2.07385 Z14 -0.08543 0.00118 0.00000 -0.02105 -0.01973 -0.10517 X15 -6.47088 -0.00758 0.00000 -0.02782 -0.02844 -6.49932 Y15 2.50042 0.00601 0.00000 0.02747 0.02624 2.52666 Z15 0.58084 0.00284 0.00000 0.02227 0.02189 0.60273 X16 -3.13042 0.00888 0.00000 0.01730 0.01678 -3.11364 Y16 2.22330 0.00468 0.00000 0.02439 0.02358 2.24688 Z16 -0.24158 -0.00123 0.00000 0.02157 0.02147 -0.22011 Item Value Threshold Converged? Maximum Force 0.020207 0.000450 NO RMS Force 0.007175 0.000300 NO Maximum Displacement 0.140180 0.001800 NO RMS Displacement 0.043361 0.001200 NO Predicted change in Energy=-2.629839D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RB3LYP|6-31G(d)|C6H10|SL4911|02-De c-2013|0||# freq rb3lyp/6-31g(d) geom=connectivity||DA_TS_2_B3LYP_Reac tant _Freq||0,1|C,1.39214,1.527519,0.456804|C,1.569255,0.671727,-0.533 16|C,1.725098,-0.787974,-0.369368|C,1.08086,-1.521446,0.519031|C,-2.75 6996,-0.598441,-0.181451|C,-2.606316,0.695026,0.007454|H,1.276912,2.57 8935,0.275789|H,1.375237,1.211161,1.482404|H,1.629797,1.036788,-1.5434 39|H,2.413152,-1.261048,-1.047802|H,1.251341,-2.577547,0.602916|H,0.35 0925,-1.097307,1.182074|H,-1.936762,-1.222151,-0.48212|H,-3.704059,-1. 086982,-0.04521|H,-3.424243,1.323167,0.307369|H,-1.656547,1.176518,-0. 127839||Version=EM64W-G09RevD.01|State=1-A|HF=-234.572783|RMSD=9.540e- 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 14:51:06 2013.