Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1088. 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_B3LYP_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_IRC_Product_Freq_B3LYP_Freq ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.40195 -0.09698 0.34344 C 0.66496 -1.30477 -0.18042 C -0.67192 -1.30125 -0.18026 C -1.40238 -0.08952 0.34361 C -0.77447 1.222 -0.19119 C 0.7809 1.21805 -0.19084 H 2.46667 -0.13609 0.08678 H 1.35566 -0.09337 1.44416 H 1.2298 -2.16104 -0.54378 H -1.24136 -2.15452 -0.54351 H -2.46736 -0.12302 0.08725 H -1.35575 -0.08588 1.44432 H -1.13098 1.37382 -1.21628 H -1.15672 2.06623 0.39482 H 1.16718 2.05994 0.3959 H 1.1386 1.36876 -1.21567 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 1.401955 -0.096984 0.343436 2 6 0 0.664959 -1.304770 -0.180419 3 6 0 -0.671921 -1.301248 -0.180263 4 6 0 -1.402382 -0.089524 0.343613 5 6 0 -0.774474 1.221999 -0.191192 6 6 0 0.780904 1.218053 -0.190839 7 1 0 2.466669 -0.136085 0.086784 8 1 0 1.355656 -0.093365 1.444157 9 1 0 1.229804 -2.161039 -0.543781 10 1 0 -1.241357 -2.154521 -0.543507 11 1 0 -2.467356 -0.123018 0.087248 12 1 0 -1.355746 -0.085876 1.444322 13 1 0 -1.130978 1.373821 -1.216281 14 1 0 -1.156722 2.066225 0.394822 15 1 0 1.167175 2.059941 0.395899 16 1 0 1.138605 1.368760 -1.215674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508752 0.000000 3 C 2.454684 1.336884 0.000000 4 C 2.804346 2.454654 1.508740 0.000000 5 C 2.600458 2.908031 2.525354 1.549315 0.000000 6 C 1.549347 2.525507 2.908210 2.600410 1.555383 7 H 1.095908 2.164112 3.358521 3.877845 3.525148 8 H 1.101701 2.140983 2.865098 2.969509 2.990318 9 H 2.253245 1.088246 2.118477 3.465119 3.947961 10 H 3.465144 2.118478 1.088246 2.253248 3.426805 11 H 3.877870 3.358508 2.164111 1.095908 2.180011 12 H 2.969341 2.865088 2.141032 1.101703 2.173320 13 H 3.318393 3.387218 2.905178 2.155993 1.095880 14 H 3.350961 3.874665 3.450454 2.170305 1.096469 15 H 2.170300 3.450456 3.874510 3.350456 2.194726 16 H 2.156057 2.905832 3.388071 3.318822 2.175079 6 7 8 9 10 6 C 0.000000 7 H 2.180039 0.000000 8 H 2.173331 1.754604 0.000000 9 H 3.427002 2.455175 2.871064 0.000000 10 H 3.948186 4.268584 3.865702 2.471170 0.000000 11 H 3.525194 4.934042 4.056784 4.268574 2.455185 12 H 2.989859 4.056634 2.711412 3.865737 2.871209 13 H 2.175106 4.113497 3.926056 4.303578 3.593607 14 H 2.194719 4.251355 3.475194 4.944315 4.324619 15 H 1.096469 2.570364 2.402311 4.324766 4.944209 16 H 1.095878 2.392637 3.042963 3.594335 4.304595 11 12 13 14 15 11 H 0.000000 12 H 1.754624 0.000000 13 H 2.392827 3.043032 0.000000 14 H 2.570048 2.402624 1.753779 0.000000 15 H 4.250928 3.474026 2.889878 2.323906 0.000000 16 H 4.114117 3.925981 2.269588 2.889408 1.753772 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 -1.401955 0.096984 0.343436 2 6 0 -0.664959 1.304770 -0.180419 3 6 0 0.671921 1.301248 -0.180263 4 6 0 1.402382 0.089524 0.343613 5 6 0 0.774474 -1.221999 -0.191192 6 6 0 -0.780904 -1.218053 -0.190839 7 1 0 -2.466669 0.136085 0.086784 8 1 0 -1.355656 0.093365 1.444157 9 1 0 -1.229804 2.161039 -0.543781 10 1 0 1.241357 2.154522 -0.543507 11 1 0 2.467356 0.123018 0.087248 12 1 0 1.355746 0.085876 1.444322 13 1 0 1.130978 -1.373821 -1.216281 14 1 0 1.156722 -2.066225 0.394822 15 1 0 -1.167175 -2.059942 0.395899 16 1 0 -1.138604 -1.368760 -1.215674 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6200671 4.5517700 2.5887076 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 236.0169289975 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= 2.05D-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) = -234.639154337 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0103 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=19573669. 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= 5.98D+01 5.41D+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= 8.53D+00 1.01D+00. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 4.52D-02 3.37D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 6.98D-05 1.37D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 4.81D-08 3.54D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 2.12D-11 6.52D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-14 1.82D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 262 with 51 vectors. Isotropic polarizability for W= 0.000000 58.63 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 -- -10.17951 -10.17950 -10.17752 -10.17734 -10.17297 Alpha occ. eigenvalues -- -10.17211 -0.82168 -0.73025 -0.73001 -0.61400 Alpha occ. eigenvalues -- -0.58691 -0.49539 -0.48652 -0.46511 -0.39638 Alpha occ. eigenvalues -- -0.39453 -0.39065 -0.37140 -0.37038 -0.31781 Alpha occ. eigenvalues -- -0.31249 -0.29693 -0.23357 Alpha virt. eigenvalues -- 0.02885 0.08810 0.11449 0.13070 0.14817 Alpha virt. eigenvalues -- 0.15030 0.16914 0.18707 0.19086 0.20891 Alpha virt. eigenvalues -- 0.21391 0.23457 0.24790 0.25110 0.31144 Alpha virt. eigenvalues -- 0.36796 0.41911 0.50310 0.51532 0.54793 Alpha virt. eigenvalues -- 0.56721 0.58883 0.61785 0.62635 0.63000 Alpha virt. eigenvalues -- 0.64487 0.65836 0.69567 0.71073 0.72106 Alpha virt. eigenvalues -- 0.77823 0.81935 0.85081 0.85544 0.86039 Alpha virt. eigenvalues -- 0.86276 0.87888 0.88669 0.92461 0.92633 Alpha virt. eigenvalues -- 0.93704 0.94531 0.97867 0.98887 1.11767 Alpha virt. eigenvalues -- 1.14054 1.17619 1.35423 1.37771 1.39372 Alpha virt. eigenvalues -- 1.50187 1.52921 1.60447 1.65837 1.72730 Alpha virt. eigenvalues -- 1.73171 1.83067 1.88130 1.88171 1.89432 Alpha virt. eigenvalues -- 1.92157 1.97080 1.99780 2.06335 2.11752 Alpha virt. eigenvalues -- 2.17676 2.19377 2.20734 2.30404 2.30980 Alpha virt. eigenvalues -- 2.37392 2.38152 2.43690 2.47489 2.51320 Alpha virt. eigenvalues -- 2.57233 2.63339 2.66447 2.73263 2.87963 Alpha virt. eigenvalues -- 2.98667 4.11205 4.20013 4.24384 4.40018 Alpha virt. eigenvalues -- 4.46054 4.64241 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.024880 0.387179 -0.045818 -0.022111 -0.041678 0.374118 2 C 0.387179 4.870633 0.697314 -0.045832 -0.020142 -0.038446 3 C -0.045818 0.697314 4.870649 0.387169 -0.038458 -0.020154 4 C -0.022111 -0.045832 0.387169 5.024876 0.374155 -0.041671 5 C -0.041678 -0.020142 -0.038458 0.374155 5.008765 0.369034 6 C 0.374118 -0.038446 -0.020154 -0.041671 0.369034 5.008803 7 H 0.368613 -0.029883 0.004983 0.000312 0.004535 -0.030560 8 H 0.368931 -0.036239 -0.010835 0.003078 -0.004187 -0.039282 9 H -0.052774 0.366925 -0.042667 0.006284 -0.000083 0.003743 10 H 0.006283 -0.042665 0.366928 -0.052775 0.003742 -0.000082 11 H 0.000312 0.004984 -0.029887 0.368614 -0.030558 0.004536 12 H 0.003078 -0.010836 -0.036229 0.368916 -0.039285 -0.004195 13 H 0.002251 0.001672 -0.002354 -0.038103 0.377402 -0.035066 14 H 0.002201 0.000679 0.004478 -0.032350 0.365385 -0.034444 15 H -0.032348 0.004475 0.000679 0.002194 -0.034444 0.365391 16 H -0.038090 -0.002351 0.001669 0.002257 -0.035062 0.377401 7 8 9 10 11 12 1 C 0.368613 0.368931 -0.052774 0.006283 0.000312 0.003078 2 C -0.029883 -0.036239 0.366925 -0.042665 0.004984 -0.010836 3 C 0.004983 -0.010835 -0.042667 0.366928 -0.029887 -0.036229 4 C 0.000312 0.003078 0.006284 -0.052775 0.368614 0.368916 5 C 0.004535 -0.004187 -0.000083 0.003742 -0.030558 -0.039285 6 C -0.030560 -0.039282 0.003743 -0.000082 0.004536 -0.004195 7 H 0.600413 -0.040121 -0.005579 -0.000147 -0.000001 -0.000100 8 H -0.040121 0.605560 0.003684 -0.000166 -0.000100 0.003513 9 H -0.005579 0.003684 0.607716 -0.008384 -0.000147 -0.000167 10 H -0.000147 -0.000166 -0.008384 0.607712 -0.005580 0.003685 11 H -0.000001 -0.000100 -0.000147 -0.005580 0.600416 -0.040119 12 H -0.000100 0.003513 -0.000167 0.003685 -0.040119 0.605573 13 H -0.000169 -0.000016 -0.000010 0.000204 -0.007098 0.005808 14 H -0.000139 0.000783 0.000012 -0.000150 0.000084 -0.005884 15 H 0.000091 -0.005893 -0.000150 0.000012 -0.000139 0.000786 16 H -0.007106 0.005806 0.000203 -0.000009 -0.000169 -0.000016 13 14 15 16 1 C 0.002251 0.002201 -0.032348 -0.038090 2 C 0.001672 0.000679 0.004475 -0.002351 3 C -0.002354 0.004478 0.000679 0.001669 4 C -0.038103 -0.032350 0.002194 0.002257 5 C 0.377402 0.365385 -0.034444 -0.035062 6 C -0.035066 -0.034444 0.365391 0.377401 7 H -0.000169 -0.000139 0.000091 -0.007106 8 H -0.000016 0.000783 -0.005893 0.005806 9 H -0.000010 0.000012 -0.000150 0.000203 10 H 0.000204 -0.000150 0.000012 -0.000009 11 H -0.007098 0.000084 -0.000139 -0.000169 12 H 0.005808 -0.005884 0.000786 -0.000016 13 H 0.601242 -0.038809 0.004752 -0.010857 14 H -0.038809 0.612415 -0.009746 0.004749 15 H 0.004752 -0.009746 0.612410 -0.038810 16 H -0.010857 0.004749 -0.038810 0.601231 Mulliken charges: 1 1 C -0.305030 2 C -0.107468 3 C -0.107467 4 C -0.305015 5 C -0.259122 6 C -0.259127 7 H 0.134857 8 H 0.145484 9 H 0.121393 10 H 0.121394 11 H 0.134852 12 H 0.145471 13 H 0.139150 14 H 0.130735 15 H 0.130739 16 H 0.139153 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024689 2 C 0.013925 3 C 0.013926 4 C -0.024691 5 C 0.010764 6 C 0.010765 APT charges: 1 1 C 0.119416 2 C -0.018147 3 C -0.018180 4 C 0.119433 5 C 0.119393 6 C 0.119398 7 H -0.046373 8 H -0.054023 9 H -0.009639 10 H -0.009632 11 H -0.046375 12 H -0.054024 13 H -0.052312 14 H -0.058313 15 H -0.058310 16 H -0.052311 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.019019 2 C -0.027786 3 C -0.027812 4 C 0.019034 5 C 0.008769 6 C 0.008777 Electronic spatial extent (au): = 550.8359 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0007 Y= -0.2308 Z= 0.0763 Tot= 0.2431 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.7687 YY= -38.0726 ZZ= -38.4780 XY= -0.0034 XZ= -0.0019 YZ= -0.7908 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0044 YY= -0.2995 ZZ= -0.7049 XY= -0.0034 XZ= -0.0019 YZ= -0.7908 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0147 YYY= 1.3410 ZZZ= 1.1885 XYY= -0.0056 XXY= 1.8127 XXZ= -1.1228 XZZ= -0.0057 YZZ= -1.8122 YYZ= -1.7006 XYZ= -0.0017 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -327.2702 YYYY= -329.6589 ZZZZ= -85.9029 XXXY= 0.0012 XXXZ= -0.0125 YYYX= -0.0131 YYYZ= -8.7472 ZZZX= 0.0039 ZZZY= 1.8652 XXYY= -108.6576 XXZZ= -70.6319 YYZZ= -71.1518 XXYZ= -1.8195 YYXZ= -0.0123 ZZXY= -0.0015 N-N= 2.360169289975D+02 E-N=-1.014305205840D+03 KE= 2.322583064346D+02 Exact polarizability: 69.463 -0.025 59.930 -0.008 -3.506 46.501 Approx polarizability: 101.649 -0.064 77.222 -0.012 -5.681 68.231 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 --- -33.6011 -9.2001 -0.0005 0.0008 0.0008 3.2830 Low frequencies --- 16.2124 184.2417 417.3636 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.7912988 0.7765155 2.1814540 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 -- -28.3312 184.2245 417.3626 Red. masses -- 1.6414 1.7661 2.2034 Frc consts -- 0.0008 0.0353 0.2261 IR Inten -- 0.0626 0.1282 0.3423 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.06 0.10 0.00 0.12 -0.06 0.03 -0.01 2 6 -0.02 0.00 0.05 0.00 -0.03 -0.07 -0.01 0.09 0.18 3 6 -0.02 0.00 -0.05 0.00 -0.03 -0.07 -0.01 -0.09 -0.18 4 6 0.02 0.02 -0.06 -0.10 0.00 0.12 -0.06 -0.03 0.01 5 6 0.00 -0.05 0.13 0.00 0.03 -0.06 0.08 -0.04 -0.02 6 6 0.00 0.05 -0.14 0.00 0.03 -0.06 0.08 0.04 0.02 7 1 0.00 -0.01 0.15 0.03 0.00 0.40 0.02 0.00 -0.34 8 1 0.12 -0.12 0.05 0.40 -0.03 0.11 -0.41 -0.04 0.00 9 1 -0.05 0.00 0.09 -0.03 -0.12 -0.24 0.01 0.16 0.33 10 1 -0.05 0.00 -0.09 0.03 -0.12 -0.24 0.01 -0.16 -0.33 11 1 0.00 0.01 -0.15 -0.03 0.00 0.40 0.02 0.00 0.34 12 1 0.12 0.12 -0.05 -0.40 -0.03 0.11 -0.41 0.04 0.00 13 1 0.16 -0.35 0.23 0.03 0.17 -0.07 0.08 -0.02 -0.03 14 1 -0.16 0.07 0.41 0.01 -0.03 -0.15 0.08 -0.04 -0.02 15 1 -0.16 -0.07 -0.42 -0.01 -0.03 -0.14 0.08 0.04 0.02 16 1 0.16 0.35 -0.24 -0.03 0.17 -0.07 0.08 0.02 0.03 4 5 6 A A A Frequencies -- 445.9838 530.3477 697.6293 Red. masses -- 2.4768 4.0714 1.3364 Frc consts -- 0.2903 0.6747 0.3832 IR Inten -- 1.8586 0.0128 28.8696 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 -0.01 -0.07 0.01 -0.15 -0.04 0.02 0.01 0.01 2 6 0.00 0.14 0.01 0.17 -0.09 0.14 0.00 0.07 0.08 3 6 0.00 0.14 0.01 0.17 0.09 -0.14 0.00 0.07 0.08 4 6 -0.16 -0.01 -0.07 0.01 0.15 0.04 -0.02 0.01 0.01 5 6 -0.02 -0.12 0.00 -0.16 0.17 0.06 0.00 -0.05 -0.03 6 6 0.02 -0.12 0.00 -0.17 -0.17 -0.06 0.00 -0.05 -0.03 7 1 0.12 -0.02 0.13 0.04 0.16 -0.10 0.05 0.05 -0.12 8 1 0.34 -0.02 -0.07 -0.08 -0.33 -0.03 -0.12 -0.11 0.01 9 1 -0.09 0.20 0.31 0.05 -0.12 0.26 -0.02 -0.23 -0.61 10 1 0.09 0.20 0.31 0.05 0.12 -0.26 0.02 -0.23 -0.60 11 1 -0.12 -0.02 0.13 0.04 -0.16 0.10 -0.05 0.05 -0.11 12 1 -0.34 -0.02 -0.07 -0.07 0.33 0.03 0.12 -0.11 0.01 13 1 0.06 -0.30 0.06 -0.12 0.27 0.06 0.05 -0.12 0.00 14 1 0.01 0.02 0.20 -0.07 0.17 -0.01 -0.01 0.00 0.06 15 1 -0.01 0.02 0.20 -0.07 -0.17 0.01 0.01 0.00 0.05 16 1 -0.06 -0.30 0.06 -0.13 -0.27 -0.06 -0.05 -0.12 0.00 7 8 9 A A A Frequencies -- 700.5408 768.7972 819.7780 Red. masses -- 1.7795 1.3354 3.0750 Frc consts -- 0.5145 0.4651 1.2175 IR Inten -- 0.4271 1.9823 0.4541 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.09 0.07 -0.03 0.01 -0.15 0.06 0.05 2 6 -0.07 0.12 0.04 0.00 0.04 -0.02 -0.02 0.09 -0.04 3 6 -0.07 -0.12 -0.04 0.00 0.04 -0.02 0.02 0.09 -0.04 4 6 0.04 -0.02 0.09 -0.07 -0.02 0.01 0.15 0.06 0.05 5 6 -0.01 0.03 0.07 -0.04 -0.03 0.06 0.15 -0.18 -0.01 6 6 -0.01 -0.03 -0.07 0.04 -0.03 0.06 -0.15 -0.17 -0.01 7 1 -0.04 0.00 0.28 0.13 -0.10 -0.25 -0.19 0.19 0.23 8 1 0.38 -0.14 -0.10 -0.20 0.10 0.02 0.03 0.12 0.05 9 1 0.00 0.19 0.11 -0.08 0.00 0.01 0.03 0.16 0.04 10 1 0.00 -0.19 -0.12 0.08 0.00 0.01 -0.03 0.16 0.04 11 1 -0.04 0.00 -0.28 -0.13 -0.10 -0.25 0.19 0.19 0.23 12 1 0.39 0.14 0.10 0.20 0.09 0.02 -0.03 0.12 0.05 13 1 0.01 0.33 0.03 -0.22 0.36 -0.06 0.00 0.07 -0.10 14 1 0.01 -0.13 -0.18 0.21 -0.16 -0.30 0.30 -0.27 -0.24 15 1 0.01 0.13 0.18 -0.21 -0.16 -0.30 -0.31 -0.27 -0.24 16 1 0.00 -0.33 -0.03 0.23 0.36 -0.06 0.00 0.07 -0.10 10 11 12 A A A Frequencies -- 890.5730 945.8102 964.2766 Red. masses -- 2.3555 2.5699 1.6144 Frc consts -- 1.1007 1.3545 0.8844 IR Inten -- 1.9346 0.8183 2.7542 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.03 -0.08 -0.12 -0.14 0.01 0.01 0.00 0.12 2 6 -0.06 -0.09 0.03 -0.05 0.15 -0.05 -0.01 0.03 -0.07 3 6 -0.06 0.09 -0.03 0.06 0.15 -0.05 0.01 0.03 -0.07 4 6 0.15 0.03 0.08 0.12 -0.14 0.01 -0.01 0.00 0.12 5 6 -0.05 -0.14 -0.02 -0.09 0.04 0.03 -0.01 -0.03 -0.07 6 6 -0.04 0.14 0.02 0.09 0.04 0.03 0.01 -0.03 -0.07 7 1 0.18 -0.07 -0.21 -0.18 -0.46 0.21 0.09 -0.03 -0.24 8 1 -0.03 -0.06 -0.07 0.09 -0.16 0.00 -0.35 0.07 0.13 9 1 -0.28 -0.20 0.13 -0.09 0.11 -0.11 -0.10 0.07 0.16 10 1 -0.28 0.20 -0.13 0.10 0.11 -0.10 0.10 0.08 0.16 11 1 0.18 0.07 0.21 0.18 -0.46 0.21 -0.09 -0.03 -0.24 12 1 -0.03 0.06 0.07 -0.09 -0.16 0.00 0.35 0.07 0.13 13 1 -0.16 -0.05 -0.07 -0.15 -0.03 0.02 0.34 -0.09 0.06 14 1 -0.21 -0.32 -0.17 -0.21 -0.05 -0.02 -0.29 -0.04 0.09 15 1 -0.21 0.32 0.17 0.21 -0.05 -0.02 0.29 -0.04 0.09 16 1 -0.16 0.05 0.07 0.15 -0.03 0.01 -0.34 -0.09 0.06 13 14 15 A A A Frequencies -- 974.4563 1002.3265 1053.9431 Red. masses -- 1.2458 2.4098 1.8715 Frc consts -- 0.6970 1.4264 1.2249 IR Inten -- 0.0040 0.5382 0.3961 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 0.13 -0.04 -0.01 0.05 0.14 0.00 2 6 -0.01 -0.02 -0.09 -0.06 0.15 0.01 -0.06 -0.06 0.03 3 6 -0.01 0.02 0.09 -0.06 -0.15 -0.01 -0.06 0.06 -0.03 4 6 0.02 0.01 0.01 0.13 0.04 0.01 0.05 -0.14 0.00 5 6 -0.01 0.03 -0.02 -0.07 0.10 -0.06 0.01 0.09 0.03 6 6 -0.01 -0.03 0.02 -0.07 -0.10 0.06 0.01 -0.09 -0.03 7 1 0.02 -0.03 -0.03 0.18 -0.19 -0.22 0.08 0.47 -0.07 8 1 0.00 0.13 -0.01 -0.13 0.14 0.00 -0.03 0.22 0.01 9 1 -0.01 0.28 0.61 0.01 0.06 -0.29 -0.29 -0.21 0.03 10 1 -0.01 -0.28 -0.61 0.01 -0.06 0.30 -0.29 0.21 -0.03 11 1 0.02 0.03 0.03 0.18 0.19 0.22 0.08 -0.47 0.07 12 1 0.00 -0.13 0.01 -0.13 -0.14 0.00 -0.03 -0.22 -0.01 13 1 0.00 -0.09 0.00 -0.07 -0.26 -0.01 0.10 0.08 0.07 14 1 -0.02 0.09 0.08 -0.14 0.25 0.19 0.08 0.14 0.06 15 1 -0.02 -0.09 -0.08 -0.14 -0.25 -0.19 0.08 -0.14 -0.06 16 1 0.00 0.08 0.00 -0.07 0.26 0.01 0.10 -0.08 -0.07 16 17 18 A A A Frequencies -- 1083.9679 1105.2528 1178.3076 Red. masses -- 2.7972 1.9923 1.0563 Frc consts -- 1.9365 1.4339 0.8641 IR Inten -- 0.5714 1.3983 0.7713 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.13 -0.01 0.05 0.01 0.13 -0.01 0.01 0.01 2 6 -0.02 0.05 -0.03 -0.02 0.03 -0.09 -0.01 0.00 -0.03 3 6 0.02 0.05 -0.03 -0.02 -0.03 0.09 0.01 0.00 -0.03 4 6 -0.04 -0.13 -0.01 0.05 -0.01 -0.13 0.01 0.01 0.01 5 6 0.22 0.10 0.03 -0.02 0.00 0.12 -0.03 0.00 0.01 6 6 -0.22 0.10 0.03 -0.02 0.00 -0.12 0.03 0.00 0.01 7 1 0.06 -0.05 -0.09 0.14 0.00 -0.26 0.00 0.39 0.00 8 1 -0.10 -0.26 0.00 -0.33 -0.25 0.14 -0.03 -0.28 0.01 9 1 -0.33 -0.13 0.03 0.06 0.11 -0.02 -0.34 -0.15 0.12 10 1 0.33 -0.13 0.03 0.06 -0.11 0.02 0.34 -0.15 0.12 11 1 -0.06 -0.05 -0.09 0.14 0.00 0.26 0.00 0.39 0.00 12 1 0.10 -0.27 0.00 -0.33 0.25 -0.14 0.02 -0.28 0.01 13 1 0.22 0.05 0.03 -0.11 0.29 0.04 -0.28 -0.13 -0.05 14 1 0.31 0.19 0.12 0.10 -0.15 -0.16 -0.09 -0.05 -0.03 15 1 -0.31 0.19 0.12 0.10 0.15 0.16 0.09 -0.05 -0.03 16 1 -0.22 0.05 0.03 -0.11 -0.29 -0.04 0.28 -0.13 -0.06 19 20 21 A A A Frequencies -- 1202.0223 1252.5401 1261.0151 Red. masses -- 1.1285 1.2678 1.2260 Frc consts -- 0.9607 1.1719 1.1486 IR Inten -- 0.6032 1.2235 5.2683 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.05 0.03 -0.07 -0.01 -0.01 -0.01 0.00 2 6 -0.01 0.01 0.03 0.05 0.02 -0.01 0.02 -0.02 0.04 3 6 0.01 0.01 0.03 -0.05 0.02 -0.01 0.02 0.02 -0.04 4 6 0.00 -0.03 -0.05 -0.03 -0.07 -0.01 -0.01 0.01 0.00 5 6 0.02 0.01 0.02 0.04 0.03 0.04 0.00 0.00 0.09 6 6 -0.02 0.01 0.02 -0.04 0.03 0.04 0.00 0.00 -0.09 7 1 -0.03 0.11 0.07 0.05 0.32 -0.03 -0.01 -0.29 0.00 8 1 0.09 0.38 -0.05 -0.01 -0.15 -0.01 0.02 0.55 0.01 9 1 -0.28 -0.19 0.00 0.40 0.22 -0.09 0.01 -0.03 0.01 10 1 0.28 -0.19 0.00 -0.40 0.23 -0.09 0.01 0.03 -0.01 11 1 0.03 0.11 0.07 -0.05 0.32 -0.03 -0.01 0.29 0.00 12 1 -0.09 0.38 -0.05 0.01 -0.14 -0.01 0.02 -0.55 -0.01 13 1 0.19 0.14 0.06 -0.02 0.03 0.01 -0.27 0.04 -0.01 14 1 -0.31 -0.22 -0.09 -0.30 -0.21 -0.08 0.14 -0.02 -0.05 15 1 0.31 -0.22 -0.09 0.30 -0.21 -0.08 0.14 0.02 0.05 16 1 -0.19 0.14 0.06 0.02 0.03 0.01 -0.27 -0.04 0.01 22 23 24 A A A Frequencies -- 1301.6621 1354.8069 1356.1307 Red. masses -- 1.1764 1.1927 1.3032 Frc consts -- 1.1744 1.2898 1.4120 IR Inten -- 0.8846 0.1711 0.2927 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.03 -0.01 0.06 -0.04 0.00 -0.09 0.01 2 6 0.01 -0.03 0.01 -0.01 -0.01 -0.01 -0.04 -0.01 0.01 3 6 0.01 0.03 -0.01 0.01 -0.01 -0.01 -0.04 0.01 -0.01 4 6 -0.01 -0.04 -0.03 0.01 0.06 -0.04 0.00 0.09 -0.01 5 6 0.01 0.06 -0.01 -0.03 -0.03 0.04 0.05 0.01 0.01 6 6 0.01 -0.06 0.01 0.03 -0.03 0.04 0.05 -0.01 -0.01 7 1 -0.01 -0.30 0.00 -0.02 -0.05 0.00 0.02 0.45 0.01 8 1 -0.03 0.08 0.03 0.06 -0.46 -0.04 -0.02 0.23 0.01 9 1 0.02 -0.02 0.01 -0.04 -0.01 0.03 0.27 0.16 -0.07 10 1 0.02 0.02 -0.01 0.03 -0.01 0.03 0.27 -0.16 0.07 11 1 -0.01 0.30 0.00 0.02 -0.05 0.00 0.02 -0.45 -0.01 12 1 -0.03 -0.08 -0.03 -0.07 -0.45 -0.04 -0.02 -0.24 -0.01 13 1 0.31 0.14 0.08 0.37 0.33 0.13 -0.07 -0.04 -0.02 14 1 -0.48 -0.20 -0.07 -0.05 -0.08 -0.02 -0.27 -0.19 -0.08 15 1 -0.48 0.20 0.07 0.05 -0.08 -0.02 -0.27 0.19 0.08 16 1 0.31 -0.14 -0.08 -0.37 0.33 0.13 -0.07 0.05 0.02 25 26 27 A A A Frequencies -- 1378.0093 1401.4153 1427.5169 Red. masses -- 1.4041 1.4393 1.5907 Frc consts -- 1.5709 1.6655 1.9098 IR Inten -- 1.6213 0.8513 0.0455 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.02 0.03 0.09 0.00 -0.04 -0.05 0.01 2 6 -0.01 -0.03 0.00 0.00 -0.02 0.01 0.08 0.11 -0.05 3 6 -0.01 0.03 0.00 0.00 -0.02 0.01 0.07 -0.11 0.05 4 6 -0.02 -0.07 0.02 -0.03 0.09 0.00 -0.03 0.05 -0.01 5 6 0.07 0.08 0.02 0.09 0.01 0.01 0.04 0.01 0.01 6 6 0.07 -0.08 -0.02 -0.09 0.01 0.01 0.04 -0.02 -0.01 7 1 -0.02 -0.10 0.00 0.03 -0.44 -0.05 -0.05 0.12 0.08 8 1 0.04 -0.29 -0.02 -0.01 -0.14 0.00 -0.06 0.06 0.02 9 1 0.07 0.02 0.00 -0.04 -0.04 0.02 -0.55 -0.24 0.10 10 1 0.07 -0.02 0.00 0.04 -0.04 0.02 -0.55 0.24 -0.10 11 1 -0.02 0.10 0.00 -0.03 -0.44 -0.05 -0.05 -0.12 -0.08 12 1 0.04 0.29 0.02 0.01 -0.14 0.00 -0.06 -0.06 -0.02 13 1 -0.48 -0.32 -0.11 -0.23 -0.18 -0.08 -0.13 -0.03 -0.04 14 1 -0.15 -0.07 -0.05 -0.30 -0.26 -0.11 -0.20 -0.12 -0.03 15 1 -0.15 0.07 0.05 0.30 -0.26 -0.11 -0.20 0.12 0.03 16 1 -0.48 0.32 0.11 0.23 -0.18 -0.08 -0.13 0.03 0.04 28 29 30 A A A Frequencies -- 1513.0377 1521.3720 1521.5399 Red. masses -- 1.0801 1.0915 1.0886 Frc consts -- 1.4569 1.4884 1.4848 IR Inten -- 0.0247 4.2715 0.4175 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.03 -0.04 0.00 0.03 0.03 0.01 -0.02 2 6 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 3 6 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 4 6 -0.04 0.00 -0.03 0.05 -0.01 0.04 0.03 -0.01 0.02 5 6 0.02 -0.02 -0.01 0.00 0.01 0.01 0.03 -0.03 -0.01 6 6 0.02 0.02 0.01 0.01 0.02 0.01 0.03 0.03 0.01 7 1 0.09 0.01 -0.41 0.09 0.00 -0.45 -0.05 -0.02 0.29 8 1 0.42 0.00 0.00 0.45 0.01 0.00 -0.29 -0.02 0.00 9 1 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.04 0.01 -0.01 10 1 -0.02 0.00 0.00 0.01 -0.01 0.00 0.04 -0.01 0.01 11 1 0.09 -0.01 0.41 -0.10 0.00 -0.48 -0.04 0.02 -0.23 12 1 0.41 0.00 0.00 -0.49 0.01 0.00 -0.24 0.02 0.00 13 1 -0.12 0.22 -0.09 0.06 -0.12 0.04 -0.20 0.35 -0.13 14 1 -0.13 0.09 0.22 0.06 -0.04 -0.10 -0.17 0.15 0.36 15 1 -0.13 -0.09 -0.22 -0.08 -0.06 -0.14 -0.17 -0.15 -0.35 16 1 -0.12 -0.22 0.09 -0.08 -0.16 0.06 -0.20 -0.34 0.13 31 32 33 A A A Frequencies -- 1542.5680 1719.5316 3001.3069 Red. masses -- 1.0931 6.1014 1.0722 Frc consts -- 1.5325 10.6292 5.6904 IR Inten -- 0.3687 1.5241 50.0338 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.06 0.00 0.00 0.01 0.00 -0.05 2 6 0.01 0.00 0.00 0.47 0.05 -0.02 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 -0.47 0.06 -0.02 0.00 0.00 0.00 4 6 -0.02 0.00 -0.01 0.06 0.00 0.00 -0.01 0.00 -0.05 5 6 -0.03 0.04 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.01 6 6 0.03 0.04 0.02 0.01 -0.01 -0.01 0.00 0.00 0.01 7 1 -0.03 0.01 0.16 -0.10 -0.23 0.14 -0.12 0.00 -0.05 8 1 -0.15 -0.02 0.00 -0.03 -0.03 -0.01 0.04 -0.01 0.69 9 1 0.00 0.00 0.00 -0.15 -0.36 0.15 0.01 -0.01 0.00 10 1 0.00 0.00 0.00 0.15 -0.36 0.15 -0.01 -0.01 0.00 11 1 0.03 0.01 0.16 0.10 -0.23 0.14 0.13 0.00 -0.05 12 1 0.15 -0.02 0.00 0.03 -0.03 -0.01 -0.04 -0.01 0.69 13 1 0.23 -0.38 0.16 0.00 0.05 -0.01 0.01 -0.01 -0.04 14 1 0.21 -0.16 -0.40 0.02 0.05 0.06 -0.02 0.04 -0.03 15 1 -0.21 -0.15 -0.40 -0.02 0.05 0.06 0.02 0.04 -0.03 16 1 -0.23 -0.38 0.16 0.00 0.05 -0.01 -0.01 -0.01 -0.04 34 35 36 A A A Frequencies -- 3004.1603 3045.1821 3058.8798 Red. masses -- 1.0724 1.0606 1.0629 Frc consts -- 5.7025 5.7944 5.8599 IR Inten -- 12.6900 21.1817 55.9391 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.05 0.01 0.00 0.00 0.02 0.00 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 0.01 0.00 0.05 0.01 0.00 0.00 -0.02 0.00 0.01 5 6 0.00 0.00 -0.01 -0.03 0.04 0.01 0.03 -0.04 -0.01 6 6 0.00 0.00 0.01 -0.03 -0.04 -0.01 -0.03 -0.04 -0.01 7 1 -0.13 0.00 -0.05 -0.09 0.00 -0.02 -0.18 0.00 -0.05 8 1 0.04 0.00 0.69 0.00 0.00 -0.02 0.00 0.00 -0.04 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 -0.13 0.00 0.05 -0.09 0.00 0.02 0.18 0.00 -0.05 12 1 0.04 0.00 -0.68 0.00 0.00 0.02 0.00 0.00 -0.04 13 1 -0.02 0.01 0.06 0.15 -0.05 -0.45 -0.14 0.05 0.44 14 1 0.02 -0.05 0.03 0.17 -0.39 0.29 -0.16 0.37 -0.28 15 1 0.02 0.05 -0.03 0.17 0.39 -0.29 0.17 0.37 -0.28 16 1 -0.02 -0.01 -0.06 0.15 0.05 0.45 0.14 0.05 0.44 37 38 39 A A A Frequencies -- 3073.5463 3082.9713 3083.8471 Red. masses -- 1.1001 1.0890 1.0954 Frc consts -- 6.1232 6.0985 6.1376 IR Inten -- 26.1955 9.8366 55.0274 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.00 -0.05 0.00 -0.02 -0.05 0.00 -0.02 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 0.03 0.00 0.00 0.05 0.00 -0.02 -0.05 0.00 0.02 5 6 0.00 -0.02 0.05 0.01 -0.02 0.01 0.00 -0.01 0.03 6 6 0.00 0.02 -0.05 -0.01 -0.02 0.01 0.00 0.01 -0.03 7 1 -0.33 0.01 -0.08 0.62 -0.02 0.16 0.58 -0.02 0.14 8 1 0.01 0.00 0.02 -0.01 0.00 0.09 0.00 0.00 0.15 9 1 0.01 -0.02 0.01 -0.03 0.04 -0.02 -0.03 0.04 -0.02 10 1 0.01 0.02 -0.01 0.03 0.04 -0.02 -0.03 -0.04 0.02 11 1 -0.33 -0.01 0.08 -0.63 -0.02 0.16 0.58 0.02 -0.14 12 1 0.01 0.00 -0.02 0.01 0.00 0.09 0.00 0.00 -0.15 13 1 0.13 -0.06 -0.39 0.00 0.00 0.00 0.10 -0.04 -0.28 14 1 -0.15 0.35 -0.24 -0.09 0.20 -0.14 -0.06 0.12 -0.08 15 1 -0.16 -0.35 0.24 0.09 0.20 -0.14 -0.06 -0.12 0.08 16 1 0.13 0.06 0.39 0.00 0.00 0.00 0.10 0.04 0.28 40 41 42 A A A Frequencies -- 3101.5171 3164.8034 3187.9399 Red. masses -- 1.1051 1.0848 1.0990 Frc consts -- 6.2634 6.4017 6.5806 IR Inten -- 72.4062 10.6880 42.5355 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.03 -0.05 0.02 0.04 -0.05 0.02 3 6 0.00 0.00 0.00 0.03 0.05 -0.02 -0.04 -0.05 0.02 4 6 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.16 0.01 -0.04 -0.06 0.00 -0.01 -0.05 0.00 -0.01 8 1 0.00 0.00 -0.09 0.00 0.00 -0.01 0.00 0.00 0.00 9 1 0.01 -0.01 0.01 -0.36 0.55 -0.23 -0.37 0.55 -0.23 10 1 -0.01 -0.01 0.01 -0.37 -0.55 0.23 0.37 0.55 -0.23 11 1 0.16 0.01 -0.04 -0.06 0.00 0.01 0.05 0.00 -0.01 12 1 0.00 0.00 -0.09 0.00 0.00 0.01 0.00 0.00 0.00 13 1 0.17 -0.07 -0.49 0.00 0.00 0.01 0.00 0.00 -0.01 14 1 -0.15 0.33 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.15 0.33 -0.23 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.17 -0.07 -0.49 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 -- 390.63095 396.49218 697.15916 X 0.00381 0.99999 -0.00001 Y 0.99998 -0.00381 -0.00427 Z 0.00427 0.00000 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22173 0.21845 0.12424 Rotational constants (GHZ): 4.62007 4.55177 2.58871 1 imaginary frequencies ignored. Zero-point vibrational energy 384724.4 (Joules/Mol) 91.95134 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 265.06 600.49 641.67 763.05 1003.73 (Kelvin) 1007.92 1106.13 1179.48 1281.33 1360.81 1387.38 1402.02 1442.12 1516.39 1559.59 1590.21 1695.32 1729.44 1802.12 1814.32 1872.80 1949.26 1951.17 1982.65 2016.32 2053.88 2176.92 2188.91 2189.15 2219.41 2474.02 4318.21 4322.31 4381.33 4401.04 4422.14 4435.70 4436.96 4462.39 4553.44 4586.73 Zero-point correction= 0.146534 (Hartree/Particle) Thermal correction to Energy= 0.151536 Thermal correction to Enthalpy= 0.152480 Thermal correction to Gibbs Free Energy= 0.118259 Sum of electronic and zero-point Energies= -234.492621 Sum of electronic and thermal Energies= -234.487618 Sum of electronic and thermal Enthalpies= -234.486674 Sum of electronic and thermal Free Energies= -234.520895 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.090 19.620 72.024 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 93.313 13.658 6.712 Vibration 1 0.631 1.861 2.285 Vibration 2 0.780 1.433 0.901 Vibration 3 0.805 1.370 0.808 Vibration 4 0.885 1.183 0.586 Q Log10(Q) Ln(Q) Total Bot 0.402346D-54 -54.395400 -125.250037 Total V=0 0.101233D+14 13.005322 29.945860 Vib (Bot) 0.117028D-66 -66.931710 -154.115958 Vib (Bot) 1 0.108864D+01 0.036886 0.084933 Vib (Bot) 2 0.421558D+00 -0.375142 -0.863797 Vib (Bot) 3 0.385765D+00 -0.413677 -0.952527 Vib (Bot) 4 0.301457D+00 -0.520774 -1.199127 Vib (V=0) 0.294450D+01 0.469011 1.079938 Vib (V=0) 1 0.169798D+01 0.229932 0.529437 Vib (V=0) 2 0.115400D+01 0.062204 0.143231 Vib (V=0) 3 0.113152D+01 0.053661 0.123560 Vib (V=0) 4 0.108385D+01 0.034968 0.080516 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117629D+06 5.070513 11.675288 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009267 0.000010995 0.000008296 2 6 -0.000025007 -0.000008944 0.000002490 3 6 0.000025414 -0.000008741 0.000001693 4 6 -0.000010144 0.000012107 0.000009534 5 6 -0.000002383 -0.000007821 0.000001802 6 6 0.000002303 -0.000007056 0.000001956 7 1 0.000004928 -0.000004906 -0.000002401 8 1 -0.000001871 -0.000000149 -0.000001503 9 1 0.000015479 -0.000003046 -0.000001185 10 1 -0.000015577 -0.000002848 -0.000001371 11 1 -0.000004851 -0.000004330 -0.000002224 12 1 0.000002182 0.000000431 -0.000001489 13 1 0.000003328 0.000000898 -0.000006749 14 1 0.000003284 0.000010858 -0.000001704 15 1 -0.000003222 0.000009573 -0.000000391 16 1 -0.000003131 0.000002978 -0.000006755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025414 RMS 0.000008107 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 --- -0.00005 0.00223 0.01343 0.01488 0.02898 Eigenvalues --- 0.03272 0.04044 0.04623 0.05099 0.05118 Eigenvalues --- 0.05310 0.05411 0.06046 0.06197 0.07188 Eigenvalues --- 0.08019 0.08075 0.10195 0.11688 0.12954 Eigenvalues --- 0.12999 0.14845 0.15582 0.18535 0.19348 Eigenvalues --- 0.20594 0.23497 0.33688 0.34207 0.49751 Eigenvalues --- 0.51775 0.63931 0.66683 0.71336 0.75475 Eigenvalues --- 0.75757 0.80826 0.82786 0.85287 0.90108 Eigenvalues --- 0.94185 1.43728 Eigenvalue 1 is -4.88D-05 should be greater than 0.000000 Eigenvector: Z15 Z14 Y13 Y16 Z16 1 0.40651 -0.40615 -0.34887 0.34868 0.22655 Z13 Z7 Z11 X15 X14 1 -0.22609 -0.16924 0.16794 -0.15890 -0.15813 Angle between quadratic step and forces= 87.93 degrees. Linear search not attempted -- first point. TrRot= -0.000124 -0.000007 0.000010 -0.000016 0.000065 -0.000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.64931 0.00001 0.00000 0.00063 0.00054 2.64986 Y1 -0.18327 0.00001 0.00000 -0.00091 -0.00100 -0.18427 Z1 0.64900 0.00001 0.00000 -0.00220 -0.00236 0.64664 X2 1.25659 -0.00003 0.00000 -0.00111 -0.00134 1.25525 Y2 -2.46566 -0.00001 0.00000 -0.00002 -0.00007 -2.46572 Z2 -0.34094 0.00000 0.00000 -0.00197 -0.00204 -0.34299 X3 -1.26975 0.00003 0.00000 -0.00110 -0.00132 -1.27107 Y3 -2.45900 -0.00001 0.00000 -0.00005 -0.00001 -2.45901 Z3 -0.34065 0.00000 0.00000 0.00196 0.00205 -0.33860 X4 -2.65012 -0.00001 0.00000 0.00061 0.00052 -2.64960 Y4 -0.16918 0.00001 0.00000 0.00093 0.00100 -0.16817 Z4 0.64933 0.00001 0.00000 0.00232 0.00250 0.65183 X5 -1.46354 0.00000 0.00000 -0.00016 -0.00023 -1.46378 Y5 2.30924 -0.00001 0.00000 -0.00174 -0.00170 2.30754 Z5 -0.36130 0.00000 0.00000 -0.00422 -0.00412 -0.36542 X6 1.47569 0.00000 0.00000 -0.00013 -0.00021 1.47549 Y6 2.30179 -0.00001 0.00000 0.00172 0.00166 2.30345 Z6 -0.36063 0.00000 0.00000 0.00424 0.00415 -0.35648 X7 4.66133 0.00000 0.00000 -0.00014 -0.00026 4.66107 Y7 -0.25716 0.00000 0.00000 -0.00076 -0.00091 -0.25808 Z7 0.16400 0.00000 0.00000 -0.00547 -0.00576 0.15824 X8 2.56182 0.00000 0.00000 0.00413 0.00417 2.56599 Y8 -0.17643 0.00000 0.00000 -0.00407 -0.00416 -0.18059 Z8 2.72906 0.00000 0.00000 -0.00207 -0.00223 2.72683 X9 2.32399 0.00002 0.00000 -0.00196 -0.00228 2.32171 Y9 -4.08377 0.00000 0.00000 0.00003 -0.00005 -4.08382 Z9 -1.02760 0.00000 0.00000 -0.00352 -0.00366 -1.03125 X10 -2.34582 -0.00002 0.00000 -0.00237 -0.00269 -2.34851 Y10 -4.07146 0.00000 0.00000 0.00021 0.00027 -4.07118 Z10 -1.02708 0.00000 0.00000 0.00327 0.00344 -1.02364 X11 -4.66263 0.00000 0.00000 -0.00019 -0.00031 -4.66294 Y11 -0.23247 0.00000 0.00000 0.00056 0.00070 -0.23177 Z11 0.16488 0.00000 0.00000 0.00561 0.00592 0.17079 X12 -2.56199 0.00000 0.00000 0.00427 0.00432 -2.55767 Y12 -0.16228 0.00000 0.00000 0.00404 0.00411 -0.15817 Z12 2.72937 0.00000 0.00000 0.00216 0.00234 2.73171 X13 -2.13724 0.00000 0.00000 0.00494 0.00475 -2.13249 Y13 2.59615 0.00000 0.00000 -0.01152 -0.01146 2.58469 Z13 -2.29844 -0.00001 0.00000 -0.00747 -0.00732 -2.30576 X14 -2.18589 0.00000 0.00000 -0.00511 -0.00506 -2.19095 Y14 3.90460 0.00001 0.00000 0.00246 0.00252 3.90712 Z14 0.74611 0.00000 0.00000 -0.01345 -0.01329 0.73281 X15 2.20564 0.00000 0.00000 -0.00529 -0.00524 2.20040 Y15 3.89273 0.00001 0.00000 -0.00219 -0.00227 3.89046 Z15 0.74814 0.00000 0.00000 0.01326 0.01313 0.76127 X16 2.15165 0.00000 0.00000 0.00484 0.00465 2.15630 Y16 2.58658 0.00000 0.00000 0.01142 0.01135 2.59793 Z16 -2.29729 -0.00001 0.00000 0.00739 0.00726 -2.29003 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.013293 0.001800 NO RMS Displacement 0.004740 0.001200 NO Predicted change in Energy=-8.584757D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RB3LYP|6-31G(d)|C6H10|SL4911|29-No v-2013|0||# freq rb3lyp/6-31g(d) geom=connectivity||DA_TS_2_IRC_Produc t_Freq_B3LYP_Freq||0,1|C,1.40195482,-0.09698394,0.34343551|C,0.6649586 8,-1.30476985,-0.18041855|C,-0.67192072,-1.30124801,-0.18026294|C,-1.4 0238169,-0.08952358,0.34361272|C,-0.77447358,1.22199892,-0.19119242|C, 0.78090398,1.21805282,-0.19083915|H,2.46666894,-0.13608535,0.08678396| H,1.3556559,-0.09336534,1.44415697|H,1.22980425,-2.1610393,-0.54378068 |H,-1.24135682,-2.1545214,-0.54350735|H,-2.46735564,-0.123018,0.087248 4|H,-1.35574565,-0.08587637,1.44432169|H,-1.13097784,1.37382094,-1.216 28132|H,-1.15672178,2.06622512,0.39482249|H,1.16717521,2.05994141,0.39 589896|H,1.13860451,1.36876026,-1.21567415||Version=EM64W-G09RevD.01|S tate=1-A|HF=-234.6391543|RMSD=4.826e-009|RMSF=8.107e-006|ZeroPoint=0.1 465338|Thermal=0.1515358|Dipole=0.0002672,0.0908186,0.0300378|DipoleDe riv=0.1760739,0.0349493,-0.0259491,0.0041505,0.0092529,-0.0284779,-0.0 450982,-0.0453738,0.1729201,0.0132808,0.0168287,-0.0055518,0.0607961,0 .0686423,0.116585,0.0808209,0.1526797,-0.1363639,0.0127975,-0.016466,0 .006133,-0.0604924,0.069032,0.1165319,-0.0799686,0.1531212,-0.1363706, 0.1758931,-0.0358682,0.0258012,-0.0050419,0.0094763,-0.0285555,0.04474 75,-0.0455259,0.1729282,0.0587544,0.0136295,0.0050845,-0.0173385,0.146 8574,0.0358138,0.0240085,0.0061531,0.1525686,0.0587656,-0.0131903,-0.0 048893,0.017815,0.1468355,0.0358195,-0.0239162,0.0063342,0.1525938,-0. 1899721,0.0103854,0.0195863,0.0171072,0.0044276,0.002306,0.0493824,0.0 03008,0.0464249,0.0169691,-0.0084788,0.0227994,-0.0609896,-0.008669,-0 .0103647,-0.0493612,0.0008111,-0.1703703,-0.0214319,0.0672594,0.028446 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 17:31:36 2013.