Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6044. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 28-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair and Boat TS\Part g\CHAIR_TS_F req.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; ------------------- Chair_TS_B3LYP_Freq ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.94998 1.21863 -0.25425 H 1.31128 2.14552 0.19094 H 0.81411 1.29922 -1.33133 C 1.43118 0.0001 0.26059 C 0.95121 -1.21855 -0.25428 H 1.82213 0.00025 1.27863 H 1.31239 -2.14532 0.19123 H 0.81476 -1.29933 -1.33124 C -0.95108 -1.21865 0.25428 H -1.31215 -2.14546 -0.19121 H -0.8146 -1.29941 1.33125 C -1.43117 -0.00006 -0.2606 C -0.95012 1.21852 0.25425 H -1.82209 0.00005 -1.27865 H -1.3115 2.14538 -0.19094 H -0.8143 1.29913 1.33134 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 0.949976 1.218628 -0.254246 2 1 0 1.311275 2.145519 0.190942 3 1 0 0.814112 1.299222 -1.331325 4 6 0 1.431176 0.000101 0.260594 5 6 0 0.951210 -1.218546 -0.254277 6 1 0 1.822130 0.000252 1.278628 7 1 0 1.312390 -2.145316 0.191234 8 1 0 0.814756 -1.299334 -1.331244 9 6 0 -0.951077 -1.218649 0.254279 10 1 0 -1.312150 -2.145464 -0.191213 11 1 0 -0.814601 -1.299412 1.331246 12 6 0 -1.431173 -0.000058 -0.260603 13 6 0 -0.950117 1.218521 0.254252 14 1 0 -1.822092 0.000051 -1.278651 15 1 0 -1.311502 2.145377 -0.190942 16 1 0 -0.814295 1.299125 1.331336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089888 0.000000 3 H 1.088602 1.811267 0.000000 4 C 1.407630 2.149894 2.145388 0.000000 5 C 2.437174 3.412448 2.741894 1.407324 0.000000 6 H 2.143547 2.458903 3.084684 1.090522 2.143308 7 H 3.412611 4.290835 3.798856 2.149822 1.089878 8 H 2.741959 3.798762 2.598556 2.145333 1.088579 9 C 3.132558 4.054612 3.459726 2.675915 1.969092 10 H 4.054418 5.043901 4.205557 3.511896 2.446621 11 H 3.459486 4.205614 4.061390 2.806874 2.374555 12 C 2.674903 3.511184 2.806400 2.909414 2.675911 13 C 1.966958 2.444837 2.373409 2.674910 3.132562 14 H 3.196670 4.071944 2.939420 3.599032 3.197737 15 H 2.444822 2.650433 2.556303 3.511179 4.054609 16 H 2.373437 2.556351 3.121133 2.806438 3.459746 6 7 8 9 10 6 H 0.000000 7 H 2.458805 0.000000 8 H 3.084665 1.811426 0.000000 9 C 3.197763 2.446624 2.374565 0.000000 10 H 4.072866 2.652259 2.557213 1.089873 0.000000 11 H 2.940110 2.557200 3.121483 1.088580 1.811419 12 C 3.599057 3.511898 2.806882 1.407324 2.149825 13 C 3.196698 4.054418 3.459504 2.437170 3.412609 14 H 4.451969 4.072854 2.940091 2.143308 2.458820 15 H 4.071959 5.043899 4.205627 3.412448 4.290841 16 H 2.939487 4.205567 4.061420 2.741887 3.798843 11 12 13 14 15 11 H 0.000000 12 C 2.145336 0.000000 13 C 2.741946 1.407631 0.000000 14 H 3.084673 1.090523 2.143549 0.000000 15 H 3.798755 2.149899 1.089889 2.458910 0.000000 16 H 2.598537 2.145387 1.088602 3.084685 1.811267 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 0.949982 -1.218623 0.254246 2 1 0 1.311285 -2.145513 -0.190942 3 1 0 0.814118 -1.299218 1.331325 4 6 0 1.431176 -0.000094 -0.260594 5 6 0 0.951204 1.218551 0.254277 6 1 0 1.822130 -0.000243 -1.278628 7 1 0 1.312380 2.145322 -0.191234 8 1 0 0.814750 1.299338 1.331244 9 6 0 -0.951083 1.218644 -0.254279 10 1 0 -1.312160 2.145458 0.191213 11 1 0 -0.814607 1.299408 -1.331246 12 6 0 -1.431173 0.000051 0.260603 13 6 0 -0.950111 -1.218526 -0.254252 14 1 0 -1.822092 -0.000060 1.278651 15 1 0 -1.311492 -2.145383 0.190942 16 1 0 -0.814289 -1.299129 -1.331336 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147183 4.0704957 2.4593494 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 230.6248086894 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= 4.42D-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) = -234.556983130 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. 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= 1.25D+02 8.85D+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= 2.04D+01 8.82D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.21D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.81D-04 2.60D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.98D-11 1.21D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 263 with 51 vectors. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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 -- -10.18658 -10.18656 -10.18654 -10.18652 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80655 -0.74817 -0.69937 -0.62958 Alpha occ. eigenvalues -- -0.55614 -0.54157 -0.46975 -0.44896 -0.43220 Alpha occ. eigenvalues -- -0.40023 -0.37182 -0.36419 -0.35732 -0.34743 Alpha occ. eigenvalues -- -0.33454 -0.26407 -0.19353 Alpha virt. eigenvalues -- -0.01115 0.06342 0.10949 0.11180 0.13038 Alpha virt. eigenvalues -- 0.14645 0.15186 0.15429 0.18915 0.19154 Alpha virt. eigenvalues -- 0.19789 0.19920 0.22330 0.30422 0.31672 Alpha virt. eigenvalues -- 0.35241 0.35280 0.50255 0.51121 0.51635 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57622 0.60943 0.62533 Alpha virt. eigenvalues -- 0.63436 0.64908 0.66883 0.74332 0.74735 Alpha virt. eigenvalues -- 0.79559 0.80640 0.81022 0.83910 0.85955 Alpha virt. eigenvalues -- 0.86131 0.87829 0.90602 0.93794 0.94174 Alpha virt. eigenvalues -- 0.94267 0.96056 0.97653 1.04824 1.16436 Alpha virt. eigenvalues -- 1.17969 1.22354 1.24476 1.37507 1.39583 Alpha virt. eigenvalues -- 1.40562 1.52919 1.56350 1.58539 1.71490 Alpha virt. eigenvalues -- 1.73388 1.74586 1.80018 1.80957 1.89186 Alpha virt. eigenvalues -- 1.95356 2.01548 2.04010 2.08502 2.08583 Alpha virt. eigenvalues -- 2.09137 2.24267 2.24546 2.26393 2.27472 Alpha virt. eigenvalues -- 2.28693 2.29592 2.31003 2.47293 2.51660 Alpha virt. eigenvalues -- 2.58627 2.59376 2.76198 2.79169 2.81318 Alpha virt. eigenvalues -- 2.84724 4.14476 4.25305 4.26656 4.42178 Alpha virt. eigenvalues -- 4.42273 4.50739 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092161 0.359581 0.375370 0.552535 -0.047577 -0.053282 2 H 0.359581 0.577314 -0.041700 -0.028081 0.005474 -0.007255 3 H 0.375370 -0.041700 0.575672 -0.033099 -0.008064 0.005619 4 C 0.552535 -0.028081 -0.033099 4.831411 0.553292 0.377851 5 C -0.047577 0.005474 -0.008064 0.553292 5.092147 -0.053263 6 H -0.053282 -0.007255 0.005619 0.377851 -0.053263 0.616921 7 H 0.005476 -0.000204 -0.000121 -0.028090 0.359577 -0.007264 8 H -0.008071 -0.000121 0.004821 -0.033109 0.375394 0.005620 9 C -0.021649 0.000564 -0.000151 -0.040007 0.148124 -0.001126 10 H 0.000563 -0.000002 -0.000044 0.002162 -0.009320 -0.000048 11 H -0.000151 -0.000044 0.000066 -0.007647 -0.023336 0.001525 12 C -0.040091 0.002172 -0.007655 -0.055276 -0.040007 -0.000546 13 C 0.149158 -0.009434 -0.023440 -0.040091 -0.021650 -0.001126 14 H -0.001126 -0.000048 0.001531 -0.000546 -0.001126 0.000027 15 H -0.009434 -0.000792 -0.002089 0.002172 0.000564 -0.000048 16 H -0.023438 -0.002089 0.002416 -0.007654 -0.000151 0.001530 7 8 9 10 11 12 1 C 0.005476 -0.008071 -0.021649 0.000563 -0.000151 -0.040091 2 H -0.000204 -0.000121 0.000564 -0.000002 -0.000044 0.002172 3 H -0.000121 0.004821 -0.000151 -0.000044 0.000066 -0.007655 4 C -0.028090 -0.033109 -0.040007 0.002162 -0.007647 -0.055276 5 C 0.359577 0.375394 0.148124 -0.009320 -0.023336 -0.040007 6 H -0.007264 0.005620 -0.001126 -0.000048 0.001525 -0.000546 7 H 0.577274 -0.041735 -0.009320 -0.000789 -0.002081 0.002162 8 H -0.041735 0.575582 -0.023336 -0.002081 0.002403 -0.007647 9 C -0.009320 -0.023336 5.092143 0.359577 0.375394 0.553293 10 H -0.000789 -0.002081 0.359577 0.577272 -0.041735 -0.028090 11 H -0.002081 0.002403 0.375394 -0.041735 0.575583 -0.033108 12 C 0.002162 -0.007647 0.553293 -0.028090 -0.033108 4.831412 13 C 0.000563 -0.000151 -0.047577 0.005476 -0.008071 0.552534 14 H -0.000048 0.001525 -0.053263 -0.007264 0.005620 0.377851 15 H -0.000002 -0.000044 0.005474 -0.000204 -0.000121 -0.028081 16 H -0.000044 0.000066 -0.008065 -0.000121 0.004821 -0.033099 13 14 15 16 1 C 0.149158 -0.001126 -0.009434 -0.023438 2 H -0.009434 -0.000048 -0.000792 -0.002089 3 H -0.023440 0.001531 -0.002089 0.002416 4 C -0.040091 -0.000546 0.002172 -0.007654 5 C -0.021650 -0.001126 0.000564 -0.000151 6 H -0.001126 0.000027 -0.000048 0.001530 7 H 0.000563 -0.000048 -0.000002 -0.000044 8 H -0.000151 0.001525 -0.000044 0.000066 9 C -0.047577 -0.053263 0.005474 -0.008065 10 H 0.005476 -0.007264 -0.000204 -0.000121 11 H -0.008071 0.005620 -0.000121 0.004821 12 C 0.552534 0.377851 -0.028081 -0.033099 13 C 5.092164 -0.053282 0.359581 0.375369 14 H -0.053282 0.616921 -0.007255 0.005619 15 H 0.359581 -0.007255 0.577314 -0.041700 16 H 0.375369 0.005619 -0.041700 0.575669 Mulliken charges: 1 1 C -0.330024 2 H 0.144663 3 H 0.150869 4 C -0.045824 5 C -0.330078 6 H 0.114865 7 H 0.144645 8 H 0.150882 9 C -0.330076 10 H 0.144646 11 H 0.150882 12 C -0.045823 13 C -0.330025 14 H 0.114865 15 H 0.144664 16 H 0.150869 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034492 4 C 0.069042 5 C -0.034551 9 C -0.034548 12 C 0.069042 13 C -0.034493 APT charges: 1 1 C 0.126286 2 H -0.001776 3 H -0.029360 4 C -0.199674 5 C 0.126131 6 H 0.009257 7 H -0.001599 8 H -0.029267 9 C 0.126133 10 H -0.001597 11 H -0.029267 12 C -0.199678 13 C 0.126287 14 H 0.009259 15 H -0.001777 16 H -0.029359 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095150 4 C -0.190416 5 C 0.095265 9 C 0.095270 12 C -0.190419 13 C 0.095151 Electronic spatial extent (au): = 571.0601 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0006 Z= 0.0000 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3996 YY= -35.5114 ZZ= -36.3836 XY= 0.0003 XZ= -1.6682 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3014 YY= 2.5868 ZZ= 1.7146 XY= 0.0003 XZ= -1.6682 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0003 YYY= 0.0043 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0021 XXZ= -0.0002 XZZ= -0.0001 YZZ= 0.0014 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0372 YYYY= -319.7555 ZZZZ= -91.3259 XXXY= 0.0022 XXXZ= -10.1867 YYYX= 0.0003 YYYZ= 0.0004 ZZZX= -1.4166 ZZZY= 0.0001 XXYY= -111.3874 XXZZ= -73.1190 YYZZ= -70.6381 XXYZ= 0.0002 YYXZ= -3.3142 ZZXY= 0.0002 N-N= 2.306248086894D+02 E-N=-1.003384741718D+03 KE= 2.321955233724D+02 Exact polarizability: 72.843 0.000 75.906 -6.012 0.000 53.242 Approx polarizability: 136.522 -0.001 119.601 -14.513 0.001 79.003 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 --- -565.6413 -0.0008 -0.0007 0.0003 22.2381 27.1820 Low frequencies --- 40.0451 194.6905 267.8585 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5343722 1.9481230 0.4006413 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 -- -565.6413 194.6903 267.8246 Red. masses -- 10.4865 2.1452 7.9577 Frc consts -- 1.9768 0.0479 0.3363 IR Inten -- 0.0812 0.8700 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 0.04 0.08 -0.04 0.03 0.15 0.38 0.00 0.08 2 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 0.24 -0.02 0.03 3 1 -0.11 0.03 -0.01 -0.17 0.20 0.14 0.14 0.04 0.04 4 6 0.00 -0.07 0.00 0.00 -0.06 0.00 0.14 0.00 0.00 5 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 0.38 0.00 0.08 6 1 0.00 -0.03 0.00 0.00 -0.21 0.00 0.16 0.00 0.00 7 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 0.24 0.02 0.03 8 1 0.11 0.03 0.01 0.17 0.20 -0.14 0.14 -0.04 0.04 9 6 0.45 0.04 0.08 -0.04 0.03 0.15 -0.38 0.00 -0.08 10 1 0.14 -0.03 -0.01 -0.01 -0.05 0.33 -0.24 0.02 -0.03 11 1 -0.11 0.03 -0.01 -0.17 0.20 0.14 -0.14 -0.04 -0.04 12 6 0.00 -0.07 0.00 0.00 -0.06 0.00 -0.14 0.00 0.00 13 6 -0.45 0.04 -0.08 0.04 0.03 -0.15 -0.38 0.00 -0.08 14 1 0.00 -0.03 0.00 0.00 -0.21 0.00 -0.16 0.00 0.00 15 1 -0.14 -0.03 0.01 0.01 -0.05 -0.33 -0.24 -0.02 -0.03 16 1 0.11 0.03 0.01 0.17 0.20 -0.14 -0.14 0.04 -0.04 4 5 6 A A A Frequencies -- 375.7147 387.6342 439.5910 Red. masses -- 1.9546 4.2983 1.7819 Frc consts -- 0.1626 0.3805 0.2029 IR Inten -- 3.2955 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 0.01 -0.09 -0.06 2 1 0.03 0.02 -0.18 -0.14 0.14 0.06 0.07 0.03 -0.27 3 1 -0.16 -0.26 -0.09 -0.26 0.24 -0.05 0.03 -0.34 -0.08 4 6 0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 0.11 5 6 -0.04 0.06 -0.06 0.19 0.17 0.04 0.01 0.09 -0.06 6 1 0.35 0.00 0.25 0.00 0.11 0.00 0.16 0.00 0.16 7 1 0.03 -0.02 -0.18 0.14 0.14 -0.06 0.07 -0.03 -0.27 8 1 -0.16 0.26 -0.09 0.25 0.24 0.04 0.03 0.34 -0.08 9 6 -0.04 -0.06 -0.06 0.19 -0.17 0.04 -0.01 0.09 0.06 10 1 0.03 0.02 -0.18 0.14 -0.14 -0.06 -0.07 -0.03 0.27 11 1 -0.16 -0.26 -0.09 0.25 -0.24 0.04 -0.03 0.34 0.08 12 6 0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 -0.11 13 6 -0.04 0.06 -0.06 -0.19 -0.17 -0.04 -0.01 -0.09 0.06 14 1 0.35 0.00 0.25 0.00 -0.11 0.00 -0.16 0.00 -0.16 15 1 0.03 -0.02 -0.18 -0.14 -0.14 0.06 -0.07 0.03 0.27 16 1 -0.16 0.26 -0.09 -0.26 -0.24 -0.05 -0.03 -0.34 0.08 7 8 9 A A A Frequencies -- 486.9372 518.3968 780.3276 Red. masses -- 1.5363 2.7506 1.3930 Frc consts -- 0.2146 0.4355 0.4997 IR Inten -- 1.2458 0.0000 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.06 -0.01 -0.03 0.06 -0.08 0.00 0.03 0.02 2 1 0.00 -0.03 0.23 -0.05 -0.01 0.04 -0.27 0.01 -0.16 3 1 -0.20 0.26 -0.01 -0.07 0.14 -0.08 0.12 -0.08 0.03 4 6 0.10 0.00 -0.03 0.24 0.00 -0.02 0.11 0.00 0.05 5 6 -0.05 -0.06 -0.01 -0.03 -0.06 -0.08 0.00 -0.03 0.02 6 1 0.39 0.00 0.08 0.58 0.00 0.11 -0.46 0.00 -0.17 7 1 0.00 0.03 0.23 -0.05 0.01 0.04 -0.27 -0.01 -0.16 8 1 -0.20 -0.26 -0.01 -0.07 -0.14 -0.08 0.12 0.08 0.03 9 6 -0.05 0.06 -0.01 0.03 -0.06 0.08 0.00 -0.03 -0.02 10 1 0.00 -0.03 0.23 0.05 0.01 -0.04 0.27 -0.01 0.16 11 1 -0.20 0.26 -0.01 0.07 -0.14 0.08 -0.12 0.08 -0.03 12 6 0.10 0.00 -0.03 -0.24 0.00 0.02 -0.11 0.00 -0.05 13 6 -0.05 -0.06 -0.01 0.03 0.06 0.08 0.00 0.03 -0.02 14 1 0.39 0.00 0.08 -0.58 0.00 -0.11 0.46 0.00 0.17 15 1 0.00 0.03 0.23 0.05 -0.01 -0.04 0.27 0.01 0.16 16 1 -0.20 -0.26 -0.01 0.07 0.14 0.08 -0.12 -0.08 -0.03 10 11 12 A A A Frequencies -- 791.3927 828.4881 882.3033 Red. masses -- 1.7468 1.1726 1.1204 Frc consts -- 0.6446 0.4742 0.5139 IR Inten -- 168.2084 0.0107 30.3171 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.00 0.02 -0.03 -0.05 0.00 0.04 0.02 2 1 0.33 0.03 0.11 0.19 -0.12 0.27 -0.40 0.01 -0.22 3 1 -0.11 0.03 -0.02 -0.27 0.21 -0.07 -0.10 -0.12 -0.01 4 6 -0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 5 6 0.05 0.03 0.00 -0.02 -0.03 0.05 0.00 0.04 -0.02 6 1 0.40 0.00 0.19 0.00 0.08 0.00 0.00 -0.16 0.00 7 1 0.33 -0.02 0.11 -0.18 -0.12 -0.27 0.40 0.00 0.22 8 1 -0.12 -0.04 -0.02 0.27 0.21 0.07 0.10 -0.12 0.01 9 6 0.05 -0.03 0.00 -0.02 0.03 0.05 0.00 0.04 0.02 10 1 0.33 0.02 0.11 -0.18 0.12 -0.27 -0.40 0.00 -0.22 11 1 -0.12 0.04 -0.02 0.27 -0.21 0.07 -0.10 -0.12 -0.01 12 6 -0.16 0.00 -0.03 0.00 0.02 0.00 0.00 -0.04 0.00 13 6 0.05 0.03 0.00 0.02 0.03 -0.05 0.00 0.04 -0.02 14 1 0.40 0.00 0.19 0.00 -0.08 0.00 0.00 -0.16 0.00 15 1 0.33 -0.03 0.11 0.19 0.12 0.27 0.40 0.01 0.22 16 1 -0.11 -0.03 -0.02 -0.27 -0.21 -0.07 0.10 -0.12 0.01 13 14 15 A A A Frequencies -- 940.5782 988.6719 989.9744 Red. masses -- 1.2565 1.6847 1.1775 Frc consts -- 0.6549 0.9703 0.6799 IR Inten -- 1.1010 0.0001 18.9429 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.07 0.03 0.10 0.03 -0.01 0.04 0.03 2 1 -0.19 -0.19 0.16 -0.25 0.14 -0.27 -0.19 0.07 -0.19 3 1 -0.20 0.29 -0.08 -0.06 -0.10 -0.01 0.24 -0.07 0.05 4 6 0.00 -0.03 0.00 -0.09 0.00 -0.01 -0.03 0.00 -0.05 5 6 -0.01 0.00 0.07 0.03 -0.10 0.03 -0.01 -0.04 0.03 6 1 0.00 0.19 0.00 0.33 0.00 0.16 0.43 0.00 0.13 7 1 0.20 -0.19 -0.16 -0.25 -0.14 -0.27 -0.20 -0.07 -0.18 8 1 0.20 0.29 0.08 -0.06 0.10 -0.01 0.25 0.07 0.05 9 6 0.01 0.00 -0.07 -0.03 -0.10 -0.03 -0.01 0.04 0.03 10 1 -0.20 -0.19 0.16 0.25 -0.14 0.27 -0.20 0.07 -0.18 11 1 -0.20 0.29 -0.08 0.06 0.10 0.01 0.25 -0.07 0.05 12 6 0.00 -0.03 0.00 0.09 0.00 0.01 -0.03 0.00 -0.05 13 6 -0.01 0.00 0.07 -0.03 0.10 -0.03 -0.01 -0.04 0.03 14 1 0.00 0.19 0.00 -0.33 0.00 -0.16 0.43 0.00 0.13 15 1 0.19 -0.19 -0.16 0.25 0.14 0.27 -0.19 -0.07 -0.18 16 1 0.20 0.29 0.08 0.06 -0.10 0.01 0.24 0.07 0.05 16 17 18 A A A Frequencies -- 1001.9689 1036.7141 1053.2453 Red. masses -- 1.0374 1.6527 1.2830 Frc consts -- 0.6136 1.0465 0.8386 IR Inten -- 0.0002 0.2455 0.0004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 -0.03 0.11 -0.01 -0.02 0.07 -0.01 2 1 0.27 0.16 -0.07 0.33 0.30 -0.12 0.38 0.25 -0.05 3 1 -0.24 -0.23 -0.03 0.07 -0.04 -0.02 0.19 -0.01 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 5 6 0.01 0.01 -0.02 -0.03 -0.11 -0.01 -0.02 -0.07 -0.01 6 1 0.00 -0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 7 1 -0.26 0.16 0.07 0.33 -0.30 -0.12 0.37 -0.25 -0.05 8 1 0.23 -0.23 0.03 0.08 0.04 -0.01 0.19 0.01 0.02 9 6 0.01 -0.01 -0.02 -0.03 0.11 -0.01 0.02 -0.07 0.01 10 1 -0.26 -0.16 0.07 0.33 0.30 -0.12 -0.37 -0.25 0.05 11 1 0.24 0.23 0.03 0.08 -0.04 -0.01 -0.19 0.01 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 13 6 -0.01 -0.01 0.02 -0.03 -0.11 -0.01 0.02 0.07 0.01 14 1 0.00 0.27 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 15 1 0.27 -0.16 -0.07 0.33 -0.30 -0.12 -0.38 0.25 0.05 16 1 -0.24 0.23 -0.03 0.07 0.04 -0.01 -0.19 -0.01 -0.02 19 20 21 A A A Frequencies -- 1055.8982 1126.9027 1127.5194 Red. masses -- 1.0489 1.2299 1.2085 Frc consts -- 0.6890 0.9202 0.9052 IR Inten -- 1.4574 0.0002 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.06 0.02 0.02 -0.03 -0.03 0.05 2 1 -0.19 -0.09 0.02 -0.34 -0.08 -0.08 -0.07 -0.04 0.01 3 1 0.40 0.12 0.09 -0.32 -0.06 -0.04 0.44 -0.02 0.12 4 6 0.00 0.01 0.00 0.00 0.03 0.00 0.01 0.00 -0.04 5 6 -0.01 -0.01 -0.03 -0.06 0.02 -0.02 -0.03 0.03 0.04 6 1 0.00 0.16 0.00 0.00 -0.03 0.00 0.26 0.00 0.06 7 1 0.20 -0.09 -0.02 0.34 -0.08 0.09 -0.07 0.04 0.01 8 1 -0.41 0.12 -0.09 0.34 -0.06 0.04 0.43 0.02 0.12 9 6 0.01 -0.01 0.03 -0.06 -0.02 -0.02 0.03 0.03 -0.04 10 1 -0.20 -0.09 0.02 0.34 0.08 0.09 0.07 0.04 -0.01 11 1 0.41 0.12 0.09 0.33 0.06 0.04 -0.43 0.02 -0.12 12 6 0.00 0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 0.04 13 6 -0.01 -0.01 -0.02 0.06 -0.02 0.02 0.03 -0.03 -0.05 14 1 0.00 0.16 0.00 0.00 0.03 0.00 -0.26 0.00 -0.06 15 1 0.19 -0.09 -0.02 -0.34 0.08 -0.08 0.08 -0.04 -0.01 16 1 -0.40 0.12 -0.09 -0.33 0.06 -0.04 -0.44 -0.02 -0.12 22 23 24 A A A Frequencies -- 1160.5968 1259.9204 1271.7130 Red. masses -- 1.3813 1.4101 1.8658 Frc consts -- 1.0962 1.3189 1.7779 IR Inten -- 0.5135 1.4980 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 2 1 -0.18 0.06 -0.15 -0.09 -0.07 0.03 -0.12 -0.08 0.03 3 1 -0.41 -0.11 -0.06 -0.18 -0.22 0.02 0.20 0.39 -0.02 4 6 -0.02 0.00 -0.02 0.00 0.09 0.00 -0.07 0.00 0.14 5 6 0.06 -0.06 0.03 0.00 -0.04 -0.05 0.03 -0.01 -0.08 6 1 -0.04 0.00 -0.02 0.00 0.54 0.00 -0.03 0.01 0.16 7 1 -0.17 -0.06 -0.15 0.09 -0.08 -0.03 -0.12 0.08 0.03 8 1 -0.40 0.11 -0.06 0.18 -0.21 -0.02 0.20 -0.39 -0.03 9 6 0.06 0.06 0.03 0.00 -0.04 0.05 -0.03 -0.01 0.08 10 1 -0.17 0.06 -0.15 -0.09 -0.08 0.03 0.12 0.08 -0.03 11 1 -0.40 -0.11 -0.06 -0.18 -0.21 0.02 -0.20 -0.39 0.03 12 6 -0.02 0.00 -0.02 0.00 0.09 0.00 0.07 0.00 -0.14 13 6 0.06 -0.06 0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 14 1 -0.04 0.00 -0.02 0.00 0.54 0.00 0.03 0.01 -0.16 15 1 -0.18 -0.06 -0.15 0.09 -0.07 -0.03 0.12 -0.08 -0.03 16 1 -0.41 0.11 -0.06 0.18 -0.22 -0.02 -0.20 0.39 0.02 25 26 27 A A A Frequencies -- 1297.0166 1301.6519 1439.4489 Red. masses -- 1.2890 2.0191 1.4088 Frc consts -- 1.2776 2.0155 1.7198 IR Inten -- 0.0002 1.7065 0.5850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 2 1 0.06 -0.01 0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 3 1 -0.09 -0.20 0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 4 6 0.00 0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 5 6 0.03 -0.04 -0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 6 1 0.00 0.62 0.00 -0.05 0.01 0.17 0.00 -0.46 0.00 7 1 -0.05 -0.02 -0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 8 1 0.09 -0.20 -0.04 0.09 -0.39 -0.05 -0.03 -0.17 0.02 9 6 0.03 0.04 -0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 10 1 -0.05 0.02 -0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 11 1 0.09 0.20 -0.04 0.09 0.39 -0.05 0.03 -0.17 -0.02 12 6 0.00 -0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 13 6 -0.03 0.04 0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 -0.05 -0.01 0.17 0.00 -0.46 0.00 15 1 0.06 0.01 0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 16 1 -0.09 0.20 0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 28 29 30 A A A Frequencies -- 1472.4709 1549.5216 1550.4980 Red. masses -- 1.2275 1.2600 1.2372 Frc consts -- 1.5680 1.7825 1.7524 IR Inten -- 0.0000 7.3235 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 -0.01 -0.06 0.04 0.01 0.06 -0.04 2 1 0.06 0.19 -0.30 0.07 0.15 -0.32 -0.05 -0.15 0.33 3 1 -0.10 0.27 0.01 -0.09 0.32 0.05 0.09 -0.32 -0.05 4 6 0.00 -0.09 0.00 0.03 0.00 -0.02 -0.02 0.00 0.02 5 6 -0.01 0.00 -0.02 -0.01 0.06 0.04 0.01 -0.06 -0.03 6 1 0.00 0.26 0.00 0.01 0.00 -0.04 -0.02 0.00 0.03 7 1 -0.06 0.19 0.30 0.07 -0.15 -0.32 -0.05 0.15 0.33 8 1 0.10 0.27 -0.01 -0.09 -0.32 0.05 0.09 0.31 -0.05 9 6 -0.01 0.00 -0.02 -0.01 -0.06 0.04 -0.01 -0.06 0.03 10 1 -0.06 -0.19 0.30 0.07 0.15 -0.32 0.05 0.15 -0.33 11 1 0.10 -0.27 -0.01 -0.09 0.32 0.05 -0.09 0.31 0.05 12 6 0.00 0.09 0.00 0.03 0.00 -0.02 0.02 0.00 -0.02 13 6 0.01 0.00 0.02 -0.01 0.06 0.04 -0.01 0.06 0.04 14 1 0.00 -0.26 0.00 0.01 0.00 -0.04 0.02 0.00 -0.03 15 1 0.06 -0.19 -0.30 0.07 -0.15 -0.32 0.05 -0.15 -0.33 16 1 -0.10 -0.27 0.01 -0.09 -0.32 0.05 -0.09 -0.32 0.05 31 32 33 A A A Frequencies -- 1556.0677 1609.5480 3127.8894 Red. masses -- 1.6155 2.9383 1.0583 Frc consts -- 2.3047 4.4849 6.1007 IR Inten -- 0.0020 0.0000 0.2688 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 0.03 -0.03 -0.13 0.03 -0.01 0.03 -0.02 2 1 -0.01 0.06 -0.28 0.03 0.01 -0.22 0.13 -0.33 -0.17 3 1 -0.11 0.33 0.04 -0.04 0.31 0.07 -0.05 -0.02 0.37 4 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 5 6 -0.01 -0.08 -0.03 0.03 -0.13 -0.03 0.00 0.03 0.02 6 1 0.00 -0.22 0.00 0.00 -0.33 0.00 -0.01 0.00 0.02 7 1 0.01 0.07 0.29 -0.03 0.01 0.22 -0.10 -0.27 0.14 8 1 0.11 0.34 -0.04 0.04 0.31 -0.07 0.05 -0.02 -0.31 9 6 0.01 -0.08 0.03 0.03 0.13 -0.03 0.00 -0.03 0.02 10 1 -0.01 0.07 -0.29 -0.03 -0.01 0.22 -0.10 0.27 0.14 11 1 -0.11 0.34 0.04 0.04 -0.31 -0.07 0.05 0.02 -0.31 12 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 13 6 -0.01 -0.08 -0.03 -0.03 0.13 0.03 -0.01 -0.03 -0.02 14 1 0.00 -0.22 0.00 0.00 0.33 0.00 -0.01 0.00 0.02 15 1 0.01 0.06 0.28 0.03 -0.01 -0.22 0.13 0.33 -0.17 16 1 0.11 0.33 -0.04 -0.04 -0.31 0.07 -0.05 0.02 0.37 34 35 36 A A A Frequencies -- 3128.9734 3132.0739 3132.6832 Red. masses -- 1.0585 1.0574 1.0600 Frc consts -- 6.1059 6.1115 6.1292 IR Inten -- 25.0190 51.1635 1.4697 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.01 -0.03 0.02 0.00 0.02 -0.01 2 1 0.11 -0.28 -0.14 -0.13 0.34 0.17 0.09 -0.24 -0.12 3 1 -0.04 -0.01 0.26 0.06 0.02 -0.40 -0.04 -0.01 0.22 4 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 5 6 -0.01 -0.03 -0.01 0.00 -0.02 -0.02 -0.01 -0.03 -0.01 6 1 -0.08 0.00 0.20 0.02 0.00 -0.04 -0.11 0.00 0.27 7 1 0.13 0.34 -0.17 0.09 0.24 -0.12 0.13 0.34 -0.17 8 1 -0.05 0.02 0.33 -0.04 0.02 0.30 -0.05 0.02 0.34 9 6 -0.01 0.03 -0.01 0.00 -0.02 0.02 0.01 -0.03 0.02 10 1 0.13 -0.34 -0.17 -0.09 0.24 0.12 -0.13 0.34 0.17 11 1 -0.05 -0.02 0.33 0.04 0.02 -0.30 0.05 0.02 -0.34 12 6 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 13 6 0.00 -0.03 -0.01 -0.01 -0.03 -0.02 0.00 0.02 0.01 14 1 -0.08 0.00 0.20 -0.02 0.00 0.04 0.11 0.00 -0.27 15 1 0.11 0.28 -0.14 0.13 0.34 -0.17 -0.09 -0.24 0.12 16 1 -0.04 0.01 0.26 -0.06 0.02 0.40 0.04 -0.01 -0.22 37 38 39 A A A Frequencies -- 3143.8233 3145.0906 3196.4548 Red. masses -- 1.0886 1.0861 1.1149 Frc consts -- 6.3390 6.3300 6.7113 IR Inten -- 21.7712 0.0011 11.1641 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.02 -0.04 2 1 -0.01 0.03 0.02 -0.03 0.07 0.04 -0.12 0.32 0.15 3 1 0.03 0.01 -0.19 0.03 0.01 -0.22 -0.05 -0.03 0.36 4 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 5 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 -0.02 0.04 6 1 -0.24 0.00 0.60 -0.23 0.00 0.58 0.00 0.00 0.01 7 1 -0.01 -0.03 0.02 -0.03 -0.07 0.04 0.11 0.29 -0.14 8 1 0.03 -0.01 -0.19 0.03 -0.02 -0.22 0.05 -0.03 -0.33 9 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.02 -0.04 10 1 -0.01 0.03 0.02 0.03 -0.07 -0.04 -0.11 0.29 0.14 11 1 0.03 0.01 -0.19 -0.03 -0.02 0.22 -0.05 -0.03 0.33 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 -0.02 0.04 14 1 -0.24 0.00 0.61 0.23 0.00 -0.57 0.00 0.00 -0.01 15 1 -0.01 -0.03 0.02 0.03 0.07 -0.04 0.12 0.32 -0.15 16 1 0.03 -0.01 -0.19 -0.03 0.01 0.22 0.05 -0.03 -0.36 40 41 42 A A A Frequencies -- 3199.7928 3200.5654 3202.8198 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7224 6.7231 6.7212 IR Inten -- 0.0213 0.2442 61.7849 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 2 1 -0.10 0.28 0.13 -0.12 0.31 0.15 0.10 -0.26 -0.13 3 1 -0.05 -0.03 0.32 -0.05 -0.03 0.38 0.04 0.03 -0.32 4 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 5 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 6 1 -0.06 0.00 0.15 0.00 0.00 0.01 0.06 0.00 -0.16 7 1 -0.12 -0.31 0.15 0.10 0.27 -0.13 0.11 0.30 -0.14 8 1 -0.05 0.03 0.35 0.04 -0.02 -0.33 0.05 -0.03 -0.37 9 6 -0.01 0.02 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 10 1 0.11 -0.31 -0.15 0.11 -0.28 -0.13 0.11 -0.30 -0.14 11 1 0.05 0.03 -0.35 0.04 0.02 -0.34 0.05 0.03 -0.37 12 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 13 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 14 1 0.06 0.00 -0.15 0.00 0.00 0.01 0.06 0.00 -0.16 15 1 0.11 0.28 -0.13 -0.12 -0.31 0.15 0.10 0.26 -0.13 16 1 0.05 -0.03 -0.32 -0.05 0.03 0.37 0.04 -0.03 -0.32 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 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 -- 399.74614 443.37136 733.82871 X 0.99990 0.00004 -0.01406 Y -0.00004 1.00000 0.00000 Z 0.01406 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21667 0.19535 0.11803 Rotational constants (GHZ): 4.51472 4.07050 2.45935 1 imaginary frequencies ignored. Zero-point vibrational energy 372956.1 (Joules/Mol) 89.13865 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 280.12 385.34 540.57 557.72 632.47 (Kelvin) 700.59 745.86 1122.72 1138.64 1192.01 1269.44 1353.28 1422.48 1424.35 1441.61 1491.60 1515.38 1519.20 1621.36 1622.25 1669.84 1812.74 1829.71 1866.12 1872.78 2071.04 2118.55 2229.41 2230.82 2238.83 2315.78 4500.33 4501.89 4506.35 4507.23 4523.25 4525.08 4598.98 4603.78 4604.89 4608.14 Zero-point correction= 0.142051 (Hartree/Particle) Thermal correction to Energy= 0.147972 Thermal correction to Enthalpy= 0.148916 Thermal correction to Gibbs Free Energy= 0.113167 Sum of electronic and zero-point Energies= -234.414932 Sum of electronic and thermal Energies= -234.409011 Sum of electronic and thermal Enthalpies= -234.408067 Sum of electronic and thermal Free Energies= -234.443816 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.854 23.280 75.241 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.076 17.319 9.745 Vibration 1 0.635 1.847 2.183 Vibration 2 0.673 1.732 1.610 Vibration 3 0.747 1.522 1.056 Vibration 4 0.756 1.497 1.009 Vibration 5 0.800 1.384 0.828 Vibration 6 0.843 1.279 0.692 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.885136D-52 -52.052990 -119.856439 Total V=0 0.193204D+14 13.286017 30.592185 Vib (Bot) 0.234581D-64 -64.629707 -148.815400 Vib (Bot) 1 0.102622D+01 0.011241 0.025883 Vib (Bot) 2 0.722395D+00 -0.141225 -0.325183 Vib (Bot) 3 0.482668D+00 -0.316352 -0.728427 Vib (Bot) 4 0.463928D+00 -0.333549 -0.768025 Vib (Bot) 5 0.393382D+00 -0.405185 -0.932973 Vib (Bot) 6 0.341417D+00 -0.466715 -1.074651 Vib (Bot) 7 0.311829D+00 -0.506084 -1.165301 Vib (V=0) 0.512036D+01 0.709300 1.633224 Vib (V=0) 1 0.164155D+01 0.215253 0.495639 Vib (V=0) 2 0.137855D+01 0.139423 0.321034 Vib (V=0) 3 0.119496D+01 0.077353 0.178112 Vib (V=0) 4 0.118208D+01 0.072646 0.167273 Vib (V=0) 5 0.113620D+01 0.055455 0.127689 Vib (V=0) 6 0.110545D+01 0.043538 0.100249 Vib (V=0) 7 0.108927D+01 0.037135 0.085506 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129098D+06 5.110920 11.768328 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000150967 0.000043924 0.000013904 2 1 -0.000004818 -0.000015590 0.000010536 3 1 0.000030757 0.000013580 0.000004375 4 6 0.000043215 -0.000095379 -0.000002648 5 6 0.000125669 0.000047460 -0.000000631 6 1 0.000023567 0.000001432 -0.000006969 7 1 -0.000024513 0.000016867 0.000017854 8 1 -0.000009136 -0.000012593 0.000015551 9 6 -0.000123760 0.000049953 0.000002509 10 1 0.000023589 0.000014577 -0.000020120 11 1 0.000007836 -0.000011909 -0.000015922 12 6 -0.000042571 -0.000094905 0.000003768 13 6 0.000150365 0.000044431 -0.000015006 14 1 -0.000024278 0.000001153 0.000007646 15 1 0.000004438 -0.000016509 -0.000010134 16 1 -0.000029393 0.000013509 -0.000004711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150967 RMS 0.000048938 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 --- -0.13825 0.00300 0.00952 0.01198 0.01294 Eigenvalues --- 0.01680 0.01962 0.02363 0.03258 0.03546 Eigenvalues --- 0.03834 0.04351 0.04701 0.04982 0.05137 Eigenvalues --- 0.06649 0.06969 0.07657 0.08584 0.08922 Eigenvalues --- 0.08997 0.14198 0.15225 0.15234 0.15900 Eigenvalues --- 0.16169 0.19152 0.20999 0.27686 0.32599 Eigenvalues --- 0.41571 0.49393 0.61257 0.64805 0.80469 Eigenvalues --- 0.90091 0.90454 0.90915 1.02096 1.08385 Eigenvalues --- 1.09684 1.19446 Eigenvalue 1 is -1.38D-01 should be greater than 0.000000 Eigenvector: X9 X5 X1 X13 Z9 1 0.48174 -0.48173 0.48137 -0.48136 -0.08759 Z5 Z1 Z13 Y12 Y4 1 0.08759 -0.08754 0.08754 0.07132 0.07132 Angle between quadratic step and forces= 55.31 degrees. Linear search not attempted -- first point. TrRot= 0.000001 0.000017 0.000001 0.000000 0.000006 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.79519 -0.00015 0.00000 -0.00131 -0.00131 1.79388 Y1 2.30287 0.00004 0.00000 0.00035 0.00036 2.30324 Z1 -0.48046 0.00001 0.00000 0.00069 0.00068 -0.47978 X2 2.47795 0.00000 0.00000 0.00023 0.00023 2.47818 Y2 4.05444 -0.00002 0.00000 -0.00047 -0.00045 4.05399 Z2 0.36083 0.00001 0.00000 0.00139 0.00137 0.36220 X3 1.53845 0.00003 0.00000 0.00071 0.00069 1.53914 Y3 2.45517 0.00001 0.00000 0.00145 0.00147 2.45664 Z3 -2.51584 0.00000 0.00000 0.00047 0.00046 -2.51538 X4 2.70453 0.00004 0.00000 0.00037 0.00037 2.70490 Y4 0.00019 -0.00010 0.00000 -0.00034 -0.00032 -0.00013 Z4 0.49245 0.00000 0.00000 -0.00037 -0.00039 0.49206 X5 1.79753 0.00013 0.00000 0.00068 0.00067 1.79820 Y5 -2.30272 0.00005 0.00000 0.00009 0.00010 -2.30261 Z5 -0.48051 0.00000 0.00000 0.00001 0.00000 -0.48051 X6 3.44333 0.00002 0.00000 0.00169 0.00171 3.44503 Y6 0.00048 0.00000 0.00000 -0.00032 -0.00030 0.00017 Z6 2.41626 -0.00001 0.00000 -0.00088 -0.00091 2.41535 X7 2.48006 -0.00002 0.00000 -0.00099 -0.00098 2.47907 Y7 -4.05406 0.00002 0.00000 0.00010 0.00011 -4.05395 Z7 0.36138 0.00002 0.00000 0.00105 0.00103 0.36241 X8 1.53967 -0.00001 0.00000 -0.00054 -0.00056 1.53911 Y8 -2.45539 -0.00001 0.00000 -0.00096 -0.00095 -2.45633 Z8 -2.51569 0.00002 0.00000 0.00032 0.00031 -2.51537 X9 -1.79728 -0.00012 0.00000 -0.00067 -0.00066 -1.79794 Y9 -2.30291 0.00005 0.00000 0.00008 0.00010 -2.30282 Z9 0.48052 0.00000 0.00000 -0.00001 0.00000 0.48052 X10 -2.47960 0.00002 0.00000 0.00099 0.00099 -2.47862 Y10 -4.05434 0.00001 0.00000 0.00010 0.00011 -4.05422 Z10 -0.36134 -0.00002 0.00000 -0.00108 -0.00106 -0.36240 X11 -1.53937 0.00001 0.00000 0.00053 0.00055 -1.53883 Y11 -2.45553 -0.00001 0.00000 -0.00099 -0.00097 -2.45650 Z11 2.51569 -0.00002 0.00000 -0.00032 -0.00031 2.51538 X12 -2.70453 -0.00004 0.00000 -0.00037 -0.00037 -2.70490 Y12 -0.00011 -0.00009 0.00000 -0.00034 -0.00033 -0.00044 Z12 -0.49247 0.00000 0.00000 0.00039 0.00041 -0.49206 X13 -1.79546 0.00015 0.00000 0.00132 0.00132 -1.79414 Y13 2.30267 0.00004 0.00000 0.00035 0.00037 2.30304 Z13 0.48047 -0.00002 0.00000 -0.00070 -0.00069 0.47978 X14 -3.44325 -0.00002 0.00000 -0.00176 -0.00177 -3.44503 Y14 0.00010 0.00000 0.00000 -0.00033 -0.00031 -0.00022 Z14 -2.41630 0.00001 0.00000 0.00093 0.00095 -2.41535 X15 -2.47838 0.00000 0.00000 -0.00025 -0.00026 -2.47864 Y15 4.05417 -0.00002 0.00000 -0.00048 -0.00047 4.05371 Z15 -0.36083 -0.00001 0.00000 -0.00139 -0.00138 -0.36220 X16 -1.53879 -0.00003 0.00000 -0.00064 -0.00062 -1.53941 Y16 2.45499 0.00001 0.00000 0.00146 0.00148 2.45647 Z16 2.51586 0.00000 0.00000 -0.00049 -0.00048 2.51538 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.001773 0.001800 YES RMS Displacement 0.000805 0.001200 YES Predicted change in Energy=-1.151675D-06 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RB3LYP|6-31G(d)|C6H10|SL4911|28-No v-2013|0||# freq rb3lyp/6-31g(d) geom=connectivity||Chair_TS_B3LYP_Fre q||0,1|C,0.949976,1.218628,-0.254246|H,1.311275,2.145519,0.190942|H,0. 814112,1.299222,-1.331325|C,1.431176,0.000101,0.260594|C,0.95121,-1.21 8546,-0.254277|H,1.82213,0.000252,1.278628|H,1.31239,-2.145316,0.19123 4|H,0.814756,-1.299334,-1.331244|C,-0.951077,-1.218649,0.254279|H,-1.3 1215,-2.145464,-0.191213|H,-0.814601,-1.299412,1.331246|C,-1.431173,-0 .000058,-0.260603|C,-0.950117,1.218521,0.254252|H,-1.822092,0.000051,- 1.278651|H,-1.311502,2.145377,-0.190942|H,-0.814295,1.299125,1.331336| |Version=EM64W-G09RevD.01|State=1-A|HF=-234.5569831|RMSD=9.766e-009|RM SF=4.894e-005|ZeroPoint=0.1420515|Thermal=0.1479721|Dipole=0.0000011,0 .0002263,0.0000013|DipoleDeriv=0.2136247,0.0459173,0.0458063,0.1366947 ,0.0522973,0.0643504,-0.0797405,-0.078997,0.1129363,0.0577333,-0.12292 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minutes 35.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 17:39:13 2013.