Entering Link 1 = C:\G09W\l1.exe PID= 2988. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 17-Dec-2009 ****************************************** %chk=C:\Documents and Settings\lo07\My Documents\physical comp lab\chair_freq.ch k --------------------------------------------------- # freq b3lyp/6-31g(d) geom=connectivity opt=noeigen --------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- chair ts freq ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.43123 0.00003 0.26019 H -1.82324 -0.00003 1.27781 C -0.95035 -1.21856 -0.25427 H -0.81442 -1.29976 -1.33124 C -0.95027 1.21867 -0.25407 H -1.31179 2.14514 0.19167 H -1.31189 -2.14508 0.19137 H -0.81431 1.3 -1.33104 C 1.43123 -0.00009 -0.26019 H 1.82324 -0.00019 -1.27781 C 0.95038 1.21859 0.25407 H 0.81443 1.29994 1.33104 C 0.95025 -1.21864 0.25427 H 1.3117 -2.14519 -0.19137 H 1.31198 2.14503 -0.19167 H 0.81431 -1.29983 1.33125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 estimate D2E/DX2 ! ! R2 R(1,3) 1.4074 estimate D2E/DX2 ! ! R3 R(1,5) 1.4074 estimate D2E/DX2 ! ! R4 R(3,4) 1.0886 estimate D2E/DX2 ! ! R5 R(3,7) 1.0898 estimate D2E/DX2 ! ! R6 R(3,13) 1.9675 estimate D2E/DX2 ! ! R7 R(3,14) 2.4453 estimate D2E/DX2 ! ! R8 R(3,16) 2.3737 estimate D2E/DX2 ! ! R9 R(4,13) 2.3737 estimate D2E/DX2 ! ! R10 R(5,6) 1.0898 estimate D2E/DX2 ! ! R11 R(5,8) 1.0886 estimate D2E/DX2 ! ! R12 R(5,11) 1.9674 estimate D2E/DX2 ! ! R13 R(5,12) 2.3735 estimate D2E/DX2 ! ! R14 R(5,15) 2.4454 estimate D2E/DX2 ! ! R15 R(6,11) 2.4454 estimate D2E/DX2 ! ! R16 R(7,13) 2.4453 estimate D2E/DX2 ! ! R17 R(8,11) 2.3735 estimate D2E/DX2 ! ! R18 R(9,10) 1.0905 estimate D2E/DX2 ! ! R19 R(9,11) 1.4074 estimate D2E/DX2 ! ! R20 R(9,13) 1.4074 estimate D2E/DX2 ! ! R21 R(11,12) 1.0886 estimate D2E/DX2 ! ! R22 R(11,15) 1.0898 estimate D2E/DX2 ! ! R23 R(13,14) 1.0898 estimate D2E/DX2 ! ! R24 R(13,16) 1.0886 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.6367 estimate D2E/DX2 ! ! A2 A(2,1,5) 117.6363 estimate D2E/DX2 ! ! A3 A(3,1,5) 119.9581 estimate D2E/DX2 ! ! A4 A(1,3,4) 117.9627 estimate D2E/DX2 ! ! A5 A(1,3,7) 118.2472 estimate D2E/DX2 ! ! A6 A(4,3,7) 112.492 estimate D2E/DX2 ! ! A7 A(1,5,6) 118.2469 estimate D2E/DX2 ! ! A8 A(1,5,8) 117.9613 estimate D2E/DX2 ! ! A9 A(6,5,8) 112.4919 estimate D2E/DX2 ! ! A10 A(10,9,11) 117.6362 estimate D2E/DX2 ! ! A11 A(10,9,13) 117.6366 estimate D2E/DX2 ! ! A12 A(11,9,13) 119.9582 estimate D2E/DX2 ! ! A13 A(9,11,12) 117.9614 estimate D2E/DX2 ! ! A14 A(9,11,15) 118.247 estimate D2E/DX2 ! ! A15 A(12,11,15) 112.4919 estimate D2E/DX2 ! ! A16 A(9,13,14) 118.2471 estimate D2E/DX2 ! ! A17 A(9,13,16) 117.9627 estimate D2E/DX2 ! ! A18 A(14,13,16) 112.4919 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 163.5914 estimate D2E/DX2 ! ! D2 D(2,1,3,7) 22.6151 estimate D2E/DX2 ! ! D3 D(5,1,3,4) -41.4322 estimate D2E/DX2 ! ! D4 D(5,1,3,7) 177.5915 estimate D2E/DX2 ! ! D5 D(2,1,5,6) -22.6194 estimate D2E/DX2 ! ! D6 D(2,1,5,8) -163.5932 estimate D2E/DX2 ! ! D7 D(3,1,5,6) -177.5958 estimate D2E/DX2 ! ! D8 D(3,1,5,8) 41.4304 estimate D2E/DX2 ! ! D9 D(10,9,11,12) -163.5933 estimate D2E/DX2 ! ! D10 D(10,9,11,15) -22.6193 estimate D2E/DX2 ! ! D11 D(13,9,11,12) 41.4303 estimate D2E/DX2 ! ! D12 D(13,9,11,15) -177.5957 estimate D2E/DX2 ! ! D13 D(10,9,13,14) 22.6152 estimate D2E/DX2 ! ! D14 D(10,9,13,16) 163.5912 estimate D2E/DX2 ! ! D15 D(11,9,13,14) 177.5915 estimate D2E/DX2 ! ! D16 D(11,9,13,16) -41.4325 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 68 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431227 0.000030 0.260187 2 1 0 -1.823241 -0.000034 1.277814 3 6 0 -0.950355 -1.218556 -0.254266 4 1 0 -0.814423 -1.299763 -1.331244 5 6 0 -0.950270 1.218668 -0.254071 6 1 0 -1.311792 2.145140 0.191665 7 1 0 -1.311885 -2.145082 0.191369 8 1 0 -0.814311 1.300004 -1.331042 9 6 0 1.431226 -0.000094 -0.260187 10 1 0 1.823237 -0.000193 -1.277815 11 6 0 0.950379 1.218587 0.254071 12 1 0 0.814428 1.299938 1.331042 13 6 0 0.950247 -1.218637 0.254267 14 1 0 1.311696 -2.145194 -0.191371 15 1 0 1.311981 2.145026 -0.191669 16 1 0 0.814314 -1.299834 1.331245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090522 0.000000 3 C 1.407428 2.143361 0.000000 4 H 2.145358 3.084508 1.088555 0.000000 5 C 1.407429 2.143358 2.437223 2.742489 0.000000 6 H 2.149524 2.458265 3.412322 3.799208 1.089830 7 H 2.149531 2.458267 1.089838 1.811184 3.412330 8 H 2.145350 3.084504 2.742462 2.599767 1.088562 9 C 2.909369 3.599584 2.675184 2.806999 2.675246 10 H 3.599582 4.452869 3.197635 2.940916 3.197814 11 C 2.675251 3.197821 3.132229 3.459745 1.967404 12 H 2.807037 2.941098 3.459837 4.061941 2.373467 13 C 2.675183 3.197636 1.967458 2.373707 3.132224 14 H 3.511342 4.072842 2.445299 2.556257 4.054132 15 H 3.511463 4.073117 4.054105 4.205567 2.445366 16 H 2.807003 2.940923 2.373712 3.121159 3.459745 6 7 8 9 10 6 H 0.000000 7 H 4.290222 0.000000 8 H 1.811182 3.799202 0.000000 9 C 3.511459 3.511344 2.807031 0.000000 10 H 4.073111 4.072842 2.941089 1.090522 0.000000 11 C 2.445366 4.054138 2.373467 1.407429 2.143357 12 H 2.556043 4.205737 3.120814 2.145351 3.084505 13 C 4.054101 2.445301 3.459830 1.407427 2.143360 14 H 5.043448 2.651352 4.205728 2.149530 2.458264 15 H 2.651628 5.043453 2.556042 2.149524 2.458264 16 H 4.205569 2.556264 4.061939 2.145358 3.084507 11 12 13 14 15 11 C 0.000000 12 H 1.088562 0.000000 13 C 2.437223 2.742465 0.000000 14 H 3.412329 3.799204 1.089838 0.000000 15 H 1.089830 1.811182 3.412322 4.290220 0.000000 16 H 2.742491 2.599772 1.088556 1.811183 3.799210 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 -1.431227 0.000030 0.260187 2 1 0 -1.823241 -0.000034 1.277814 3 6 0 -0.950355 -1.218556 -0.254266 4 1 0 -0.814423 -1.299763 -1.331244 5 6 0 -0.950270 1.218668 -0.254071 6 1 0 -1.311792 2.145140 0.191665 7 1 0 -1.311885 -2.145082 0.191369 8 1 0 -0.814311 1.300004 -1.331042 9 6 0 1.431226 -0.000094 -0.260187 10 1 0 1.823237 -0.000193 -1.277815 11 6 0 0.950379 1.218587 0.254071 12 1 0 0.814428 1.299938 1.331042 13 6 0 0.950247 -1.218637 0.254267 14 1 0 1.311696 -2.145194 -0.191371 15 1 0 1.311981 2.145026 -0.191669 16 1 0 0.814314 -1.299834 1.331245 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5150650 4.0713760 2.4594703 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6373552501 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=19751055. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556982958 A.U. after 12 cycles Convg = 0.8727D-08 -V/T = 2.0102 ********************************************************************** 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 -- -10.18654 -10.18654 -10.18653 -10.18652 -10.16934 Alpha occ. eigenvalues -- -10.16934 -0.80659 -0.74817 -0.69944 -0.62960 Alpha occ. eigenvalues -- -0.55617 -0.54153 -0.46976 -0.44895 -0.43223 Alpha occ. eigenvalues -- -0.40025 -0.37180 -0.36426 -0.35735 -0.34740 Alpha occ. eigenvalues -- -0.33446 -0.26419 -0.19347 Alpha virt. eigenvalues -- -0.01122 0.06357 0.10946 0.11179 0.13038 Alpha virt. eigenvalues -- 0.14653 0.15203 0.15431 0.18924 0.19153 Alpha virt. eigenvalues -- 0.19793 0.19917 0.22334 0.30420 0.31677 Alpha virt. eigenvalues -- 0.35234 0.35284 0.50256 0.51130 0.51632 Alpha virt. eigenvalues -- 0.52407 0.57508 0.57623 0.60943 0.62538 Alpha virt. eigenvalues -- 0.63432 0.64912 0.66896 0.74340 0.74752 Alpha virt. eigenvalues -- 0.79555 0.80642 0.81031 0.83901 0.85959 Alpha virt. eigenvalues -- 0.86130 0.87830 0.90601 0.93797 0.94173 Alpha virt. eigenvalues -- 0.94237 0.96058 0.97656 1.04809 1.16484 Alpha virt. eigenvalues -- 1.17998 1.22309 1.24492 1.37522 1.39591 Alpha virt. eigenvalues -- 1.40560 1.52929 1.56356 1.58498 1.71487 Alpha virt. eigenvalues -- 1.73399 1.74579 1.80045 1.80935 1.89213 Alpha virt. eigenvalues -- 1.95326 2.01564 2.04016 2.08522 2.08593 Alpha virt. eigenvalues -- 2.09180 2.24247 2.24546 2.26425 2.27463 Alpha virt. eigenvalues -- 2.28718 2.29599 2.31002 2.47307 2.51655 Alpha virt. eigenvalues -- 2.58646 2.59411 2.76201 2.79162 2.81330 Alpha virt. eigenvalues -- 2.84727 4.14474 4.25296 4.26657 4.42187 Alpha virt. eigenvalues -- 4.42279 4.50734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831611 0.377867 0.552903 -0.033095 0.552900 -0.028099 2 H 0.377867 0.616940 -0.053277 0.005621 -0.053279 -0.007274 3 C 0.552903 -0.053277 5.092059 0.375408 -0.047611 0.005480 4 H -0.033095 0.005621 0.375408 0.575629 -0.008056 -0.000122 5 C 0.552900 -0.053279 -0.047611 -0.008056 5.092066 0.359570 6 H -0.028099 -0.007274 0.005480 -0.000122 0.359570 0.577361 7 H -0.028098 -0.007274 0.359566 -0.041731 0.005480 -0.000204 8 H -0.033094 0.005621 -0.008055 0.004810 0.375408 -0.041730 9 C -0.055313 -0.000547 -0.040079 -0.007667 -0.040081 0.002174 10 H -0.000547 0.000027 -0.001121 0.001524 -0.001120 -0.000048 11 C -0.040081 -0.001120 -0.021655 -0.000151 0.148800 -0.009381 12 H -0.007669 0.001523 -0.000150 0.000066 -0.023425 -0.002092 13 C -0.040079 -0.001121 0.148781 -0.023413 -0.021655 0.000565 14 H 0.002173 -0.000048 -0.009382 -0.002090 0.000565 -0.000002 15 H 0.002174 -0.000048 0.000565 -0.000044 -0.009381 -0.000788 16 H -0.007667 0.001524 -0.023412 0.002411 -0.000151 -0.000044 7 8 9 10 11 12 1 C -0.028098 -0.033094 -0.055313 -0.000547 -0.040081 -0.007669 2 H -0.007274 0.005621 -0.000547 0.000027 -0.001120 0.001523 3 C 0.359566 -0.008055 -0.040079 -0.001121 -0.021655 -0.000150 4 H -0.041731 0.004810 -0.007667 0.001524 -0.000151 0.000066 5 C 0.005480 0.375408 -0.040081 -0.001120 0.148800 -0.023425 6 H -0.000204 -0.041730 0.002174 -0.000048 -0.009381 -0.002092 7 H 0.577364 -0.000122 0.002173 -0.000048 0.000565 -0.000044 8 H -0.000122 0.575641 -0.007669 0.001523 -0.023425 0.002413 9 C 0.002173 -0.007669 4.831612 0.377867 0.552900 -0.033094 10 H -0.000048 0.001523 0.377867 0.616940 -0.053279 0.005621 11 C 0.000565 -0.023425 0.552900 -0.053279 5.092065 0.375408 12 H -0.000044 0.002413 -0.033094 0.005621 0.375408 0.575641 13 C -0.009382 -0.000150 0.552903 -0.053277 -0.047611 -0.008055 14 H -0.000790 -0.000044 -0.028098 -0.007274 0.005480 -0.000122 15 H -0.000002 -0.002092 -0.028099 -0.007274 0.359571 -0.041730 16 H -0.002090 0.000066 -0.033095 0.005621 -0.008056 0.004810 13 14 15 16 1 C -0.040079 0.002173 0.002174 -0.007667 2 H -0.001121 -0.000048 -0.000048 0.001524 3 C 0.148781 -0.009382 0.000565 -0.023412 4 H -0.023413 -0.002090 -0.000044 0.002411 5 C -0.021655 0.000565 -0.009381 -0.000151 6 H 0.000565 -0.000002 -0.000788 -0.000044 7 H -0.009382 -0.000790 -0.000002 -0.002090 8 H -0.000150 -0.000044 -0.002092 0.000066 9 C 0.552903 -0.028098 -0.028099 -0.033095 10 H -0.053277 -0.007274 -0.007274 0.005621 11 C -0.047611 0.005480 0.359571 -0.008056 12 H -0.008055 -0.000122 -0.041730 0.004810 13 C 5.092060 0.359566 0.005480 0.375408 14 H 0.359566 0.577364 -0.000204 -0.041731 15 H 0.005480 -0.000204 0.577361 -0.000122 16 H 0.375408 -0.041731 -0.000122 0.575629 Mulliken atomic charges: 1 1 C -0.045886 2 H 0.114866 3 C -0.330019 4 H 0.150898 5 C -0.330028 6 H 0.144633 7 H 0.144637 8 H 0.150899 9 C -0.045887 10 H 0.114866 11 C -0.330028 12 H 0.150899 13 C -0.330019 14 H 0.144637 15 H 0.144633 16 H 0.150898 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068980 3 C -0.034484 5 C -0.034496 9 C 0.068979 11 C -0.034496 13 C -0.034484 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 571.0243 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3936 YY= -35.5137 ZZ= -36.3849 XY= 0.0003 XZ= -1.6697 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2962 YY= 2.5837 ZZ= 1.7125 XY= 0.0003 XZ= -1.6697 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0009 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0002 YYZ= 0.0000 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.9611 YYYY= -319.8089 ZZZZ= -91.2906 XXXY= 0.0021 XXXZ= -10.2034 YYYX= 0.0005 YYYZ= 0.0004 ZZZX= -1.4114 ZZZY= 0.0001 XXYY= -111.3888 XXZZ= -73.1041 YYZZ= -70.6233 XXYZ= 0.0001 YYXZ= -3.3139 ZZXY= 0.0000 N-N= 2.306373552501D+02 E-N=-1.003410911093D+03 KE= 2.321969200926D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085506 0.000000807 0.000065257 2 1 0.000009978 -0.000000838 0.000007192 3 6 0.000003361 -0.000044386 -0.000007561 4 1 0.000018851 -0.000002675 -0.000016526 5 6 0.000009887 0.000038367 -0.000044946 6 1 0.000007854 0.000031319 0.000020401 7 1 0.000003142 -0.000026296 0.000015791 8 1 0.000003929 0.000003916 -0.000014921 9 6 0.000086025 0.000000840 -0.000065627 10 1 -0.000009948 -0.000000836 -0.000007157 11 6 -0.000010791 0.000038657 0.000045082 12 1 -0.000003805 0.000003784 0.000014774 13 6 -0.000002817 -0.000045022 0.000008012 14 1 -0.000003115 -0.000026351 -0.000015815 15 1 -0.000007837 0.000031287 -0.000020391 16 1 -0.000019207 -0.000002573 0.000016435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086025 RMS 0.000029423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000090370 RMS 0.000027812 Search for a local minimum. Step number 1 out of a maximum of 68 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. Eigenvalues --- 0.02006 0.02007 0.02007 0.02146 0.02232 Eigenvalues --- 0.02354 0.02356 0.02402 0.02423 0.02427 Eigenvalues --- 0.02808 0.02884 0.02960 0.03245 0.05060 Eigenvalues --- 0.05702 0.13411 0.14083 0.15203 0.15341 Eigenvalues --- 0.15659 0.15763 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18004 0.21822 0.31366 0.32252 Eigenvalues --- 0.33138 0.33429 0.34752 0.34752 0.34833 Eigenvalues --- 0.34957 0.34957 0.34958 0.42019 0.44328 Eigenvalues --- 0.44411 0.444111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.37453551D-07 EMin= 2.00639838D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00060885 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R2 2.65965 0.00009 0.00000 0.00020 0.00020 2.65985 R3 2.65966 0.00009 0.00000 0.00020 0.00020 2.65986 R4 2.05707 0.00003 0.00000 0.00009 0.00009 2.05716 R5 2.05950 0.00002 0.00000 0.00007 0.00007 2.05957 R6 3.71796 0.00002 0.00000 0.00039 0.00039 3.71835 R7 4.62095 0.00001 0.00000 0.00010 0.00010 4.62105 R8 4.48567 -0.00002 0.00000 -0.00081 -0.00081 4.48485 R9 4.48566 -0.00002 0.00000 -0.00080 -0.00080 4.48485 R10 2.05948 0.00003 0.00000 0.00011 0.00011 2.05959 R11 2.05708 0.00001 0.00000 0.00004 0.00004 2.05713 R12 3.71785 0.00002 0.00000 0.00031 0.00031 3.71816 R13 4.48520 0.00001 0.00000 0.00015 0.00015 4.48536 R14 4.62107 -0.00001 0.00000 -0.00046 -0.00046 4.62061 R15 4.62107 0.00000 0.00000 -0.00044 -0.00044 4.62063 R16 4.62095 0.00001 0.00000 0.00008 0.00008 4.62103 R17 4.48520 0.00001 0.00000 0.00016 0.00016 4.48536 R18 2.06079 0.00000 0.00000 0.00000 0.00000 2.06079 R19 2.65966 0.00009 0.00000 0.00020 0.00020 2.65986 R20 2.65965 0.00009 0.00000 0.00020 0.00020 2.65985 R21 2.05708 0.00001 0.00000 0.00004 0.00004 2.05713 R22 2.05948 0.00003 0.00000 0.00011 0.00011 2.05959 R23 2.05950 0.00002 0.00000 0.00007 0.00007 2.05957 R24 2.05707 0.00003 0.00000 0.00009 0.00009 2.05716 A1 2.05315 0.00001 0.00000 -0.00004 -0.00004 2.05310 A2 2.05314 0.00001 0.00000 -0.00004 -0.00004 2.05310 A3 2.09366 -0.00003 0.00000 -0.00015 -0.00015 2.09352 A4 2.05884 0.00000 0.00000 0.00007 0.00007 2.05890 A5 2.06380 0.00002 0.00000 0.00014 0.00014 2.06394 A6 1.96336 0.00000 0.00000 0.00005 0.00005 1.96341 A7 2.06380 0.00001 0.00000 0.00013 0.00013 2.06393 A8 2.05881 0.00001 0.00000 0.00011 0.00011 2.05893 A9 1.96335 0.00000 0.00000 0.00006 0.00006 1.96341 A10 2.05314 0.00001 0.00000 -0.00004 -0.00004 2.05310 A11 2.05315 0.00001 0.00000 -0.00004 -0.00004 2.05310 A12 2.09367 -0.00003 0.00000 -0.00015 -0.00015 2.09352 A13 2.05882 0.00001 0.00000 0.00011 0.00011 2.05892 A14 2.06380 0.00001 0.00000 0.00013 0.00013 2.06393 A15 1.96335 0.00000 0.00000 0.00006 0.00006 1.96341 A16 2.06380 0.00002 0.00000 0.00015 0.00015 2.06395 A17 2.05884 0.00000 0.00000 0.00007 0.00007 2.05891 A18 1.96335 0.00000 0.00000 0.00006 0.00005 1.96341 D1 2.85521 0.00001 0.00000 0.00029 0.00029 2.85550 D2 0.39471 -0.00001 0.00000 -0.00012 -0.00012 0.39459 D3 -0.72313 0.00000 0.00000 -0.00028 -0.00028 -0.72341 D4 3.09956 -0.00002 0.00000 -0.00069 -0.00069 3.09887 D5 -0.39478 0.00001 0.00000 0.00002 0.00002 -0.39477 D6 -2.85524 -0.00002 0.00000 -0.00046 -0.00046 -2.85570 D7 -3.09963 0.00002 0.00000 0.00059 0.00059 -3.09904 D8 0.72310 0.00000 0.00000 0.00011 0.00011 0.72321 D9 -2.85524 -0.00002 0.00000 -0.00046 -0.00046 -2.85570 D10 -0.39478 0.00000 0.00000 0.00000 0.00000 -0.39478 D11 0.72310 0.00000 0.00000 0.00012 0.00012 0.72322 D12 -3.09963 0.00002 0.00000 0.00058 0.00058 -3.09905 D13 0.39471 -0.00001 0.00000 -0.00013 -0.00013 0.39458 D14 2.85521 0.00001 0.00000 0.00030 0.00030 2.85550 D15 3.09956 -0.00002 0.00000 -0.00071 -0.00071 3.09885 D16 -0.72313 0.00000 0.00000 -0.00028 -0.00028 -0.72341 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001687 0.001800 YES RMS Displacement 0.000609 0.001200 YES Predicted change in Energy=-1.187267D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4074 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.4074 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.0886 -DE/DX = 0.0 ! ! R5 R(3,7) 1.0898 -DE/DX = 0.0 ! ! R6 R(3,13) 1.9675 -DE/DX = 0.0 ! ! R7 R(3,14) 2.4453 -DE/DX = 0.0 ! ! R8 R(3,16) 2.3737 -DE/DX = 0.0 ! ! R9 R(4,13) 2.3737 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0898 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0886 -DE/DX = 0.0 ! ! R12 R(5,11) 1.9674 -DE/DX = 0.0 ! ! R13 R(5,12) 2.3735 -DE/DX = 0.0 ! ! R14 R(5,15) 2.4454 -DE/DX = 0.0 ! ! R15 R(6,11) 2.4454 -DE/DX = 0.0 ! ! R16 R(7,13) 2.4453 -DE/DX = 0.0 ! ! R17 R(8,11) 2.3735 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R19 R(9,11) 1.4074 -DE/DX = 0.0001 ! ! R20 R(9,13) 1.4074 -DE/DX = 0.0001 ! ! R21 R(11,12) 1.0886 -DE/DX = 0.0 ! ! R22 R(11,15) 1.0898 -DE/DX = 0.0 ! ! R23 R(13,14) 1.0898 -DE/DX = 0.0 ! ! R24 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6367 -DE/DX = 0.0 ! ! A2 A(2,1,5) 117.6363 -DE/DX = 0.0 ! ! A3 A(3,1,5) 119.9581 -DE/DX = 0.0 ! ! A4 A(1,3,4) 117.9627 -DE/DX = 0.0 ! ! A5 A(1,3,7) 118.2472 -DE/DX = 0.0 ! ! A6 A(4,3,7) 112.492 -DE/DX = 0.0 ! ! A7 A(1,5,6) 118.2469 -DE/DX = 0.0 ! ! A8 A(1,5,8) 117.9613 -DE/DX = 0.0 ! ! A9 A(6,5,8) 112.4919 -DE/DX = 0.0 ! ! A10 A(10,9,11) 117.6362 -DE/DX = 0.0 ! ! A11 A(10,9,13) 117.6366 -DE/DX = 0.0 ! ! A12 A(11,9,13) 119.9582 -DE/DX = 0.0 ! ! A13 A(9,11,12) 117.9614 -DE/DX = 0.0 ! ! A14 A(9,11,15) 118.247 -DE/DX = 0.0 ! ! A15 A(12,11,15) 112.4919 -DE/DX = 0.0 ! ! A16 A(9,13,14) 118.2471 -DE/DX = 0.0 ! ! A17 A(9,13,16) 117.9627 -DE/DX = 0.0 ! ! A18 A(14,13,16) 112.4919 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 163.5914 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 22.6151 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -41.4322 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) 177.5915 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -22.6194 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) -163.5932 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -177.5958 -DE/DX = 0.0 ! ! D8 D(3,1,5,8) 41.4304 -DE/DX = 0.0 ! ! D9 D(10,9,11,12) -163.5933 -DE/DX = 0.0 ! ! D10 D(10,9,11,15) -22.6193 -DE/DX = 0.0 ! ! D11 D(13,9,11,12) 41.4303 -DE/DX = 0.0 ! ! D12 D(13,9,11,15) -177.5957 -DE/DX = 0.0 ! ! D13 D(10,9,13,14) 22.6152 -DE/DX = 0.0 ! ! D14 D(10,9,13,16) 163.5912 -DE/DX = 0.0 ! ! D15 D(11,9,13,14) 177.5915 -DE/DX = 0.0 ! ! D16 D(11,9,13,16) -41.4325 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431227 0.000030 0.260187 2 1 0 -1.823241 -0.000034 1.277814 3 6 0 -0.950355 -1.218556 -0.254266 4 1 0 -0.814423 -1.299763 -1.331244 5 6 0 -0.950270 1.218668 -0.254071 6 1 0 -1.311792 2.145140 0.191665 7 1 0 -1.311885 -2.145082 0.191369 8 1 0 -0.814311 1.300004 -1.331042 9 6 0 1.431226 -0.000094 -0.260187 10 1 0 1.823237 -0.000193 -1.277815 11 6 0 0.950379 1.218587 0.254071 12 1 0 0.814428 1.299938 1.331042 13 6 0 0.950247 -1.218637 0.254267 14 1 0 1.311696 -2.145194 -0.191371 15 1 0 1.311981 2.145026 -0.191669 16 1 0 0.814314 -1.299834 1.331245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090522 0.000000 3 C 1.407428 2.143361 0.000000 4 H 2.145358 3.084508 1.088555 0.000000 5 C 1.407429 2.143358 2.437223 2.742489 0.000000 6 H 2.149524 2.458265 3.412322 3.799208 1.089830 7 H 2.149531 2.458267 1.089838 1.811184 3.412330 8 H 2.145350 3.084504 2.742462 2.599767 1.088562 9 C 2.909369 3.599584 2.675184 2.806999 2.675246 10 H 3.599582 4.452869 3.197635 2.940916 3.197814 11 C 2.675251 3.197821 3.132229 3.459745 1.967404 12 H 2.807037 2.941098 3.459837 4.061941 2.373467 13 C 2.675183 3.197636 1.967458 2.373707 3.132224 14 H 3.511342 4.072842 2.445299 2.556257 4.054132 15 H 3.511463 4.073117 4.054105 4.205567 2.445366 16 H 2.807003 2.940923 2.373712 3.121159 3.459745 6 7 8 9 10 6 H 0.000000 7 H 4.290222 0.000000 8 H 1.811182 3.799202 0.000000 9 C 3.511459 3.511344 2.807031 0.000000 10 H 4.073111 4.072842 2.941089 1.090522 0.000000 11 C 2.445366 4.054138 2.373467 1.407429 2.143357 12 H 2.556043 4.205737 3.120814 2.145351 3.084505 13 C 4.054101 2.445301 3.459830 1.407427 2.143360 14 H 5.043448 2.651352 4.205728 2.149530 2.458264 15 H 2.651628 5.043453 2.556042 2.149524 2.458264 16 H 4.205569 2.556264 4.061939 2.145358 3.084507 11 12 13 14 15 11 C 0.000000 12 H 1.088562 0.000000 13 C 2.437223 2.742465 0.000000 14 H 3.412329 3.799204 1.089838 0.000000 15 H 1.089830 1.811182 3.412322 4.290220 0.000000 16 H 2.742491 2.599772 1.088556 1.811183 3.799210 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 -1.431227 0.000030 0.260187 2 1 0 -1.823241 -0.000034 1.277814 3 6 0 -0.950355 -1.218556 -0.254266 4 1 0 -0.814423 -1.299763 -1.331244 5 6 0 -0.950270 1.218668 -0.254071 6 1 0 -1.311792 2.145140 0.191665 7 1 0 -1.311885 -2.145082 0.191369 8 1 0 -0.814311 1.300004 -1.331042 9 6 0 1.431226 -0.000094 -0.260187 10 1 0 1.823237 -0.000193 -1.277815 11 6 0 0.950379 1.218587 0.254071 12 1 0 0.814428 1.299938 1.331042 13 6 0 0.950247 -1.218637 0.254267 14 1 0 1.311696 -2.145194 -0.191371 15 1 0 1.311981 2.145026 -0.191669 16 1 0 0.814314 -1.299834 1.331245 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5150650 4.0713760 2.4594703 1|1|UNPC-CH-LAPTOP-23|FOpt|RB3LYP|6-31G(d)|C6H10|LO07|17-Dec-2009|0||# freq b3lyp/6-31g(d) geom=connectivity opt=noeigen||chair ts freq||0,1 |C,-1.4312274,0.0000304,0.26018702|H,-1.82324124,-0.00003404,1.2778136 5|C,-0.95035464,-1.2185556,-0.25426647|H,-0.81442292,-1.29976258,-1.33 12442|C,-0.95027047,1.21866758,-0.25407098|H,-1.31179219,2.14513985,0. 19166544|H,-1.31188513,-2.14508196,0.19136948|H,-0.81431126,1.30000424 ,-1.33104206|C,1.43122618,-0.00009369,-0.26018671|H,1.82323686,-0.0001 9314,-1.27781473|C,0.95037927,1.2185866,0.25407085|H,0.81442758,1.2999 3831,1.33104203|C,0.95024671,-1.21863685,0.25426698|H,1.31169599,-2.14 519407,-0.19137062|H,1.31198079,2.14502635,-0.19166855|H,0.81431364,-1 .29983358,1.33124543||Version=IA32W-G09RevA.02|State=1-A|HF=-234.55698 3|RMSD=8.727e-009|RMSF=2.942e-005|Dipole=-0.0000018,-0.0000762,0.00000 03|Quadrupole=-3.1941379,1.9209101,1.2732279,0.0002297,-1.2413542,0.00 00566|PG=C01 [X(C6H10)]||@ IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 0 hours 2 minutes 10.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 13:53:00 2009. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=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=4,11=1,30=1/3; 99//99; ------------- chair ts freq ------------- Redundant internal coordinates taken from checkpoint file: C:\Documents and Settings\lo07\My Documents\physical comp lab\chair_freq.chk Charge = 0 Multiplicity = 1 C,0,-1.4312274,0.0000304,0.26018702 H,0,-1.82324124,-0.00003404,1.27781365 C,0,-0.95035464,-1.2185556,-0.25426647 H,0,-0.81442292,-1.29976258,-1.3312442 C,0,-0.95027047,1.21866758,-0.25407098 H,0,-1.31179219,2.14513985,0.19166544 H,0,-1.31188513,-2.14508196,0.19136948 H,0,-0.81431126,1.30000424,-1.33104206 C,0,1.43122618,-0.00009369,-0.26018671 H,0,1.82323686,-0.00019314,-1.27781473 C,0,0.95037927,1.2185866,0.25407085 H,0,0.81442758,1.29993831,1.33104203 C,0,0.95024671,-1.21863685,0.25426698 H,0,1.31169599,-2.14519407,-0.19137062 H,0,1.31198079,2.14502635,-0.19166855 H,0,0.81431364,-1.29983358,1.33124543 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4074 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.4074 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0886 calculate D2E/DX2 analytically ! ! R5 R(3,7) 1.0898 calculate D2E/DX2 analytically ! ! R6 R(3,13) 1.9675 calculate D2E/DX2 analytically ! ! R7 R(3,14) 2.4453 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.3737 calculate D2E/DX2 analytically ! ! R9 R(4,13) 2.3737 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0898 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.0886 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.9674 calculate D2E/DX2 analytically ! ! R13 R(5,12) 2.3735 calculate D2E/DX2 analytically ! ! R14 R(5,15) 2.4454 calculate D2E/DX2 analytically ! ! R15 R(6,11) 2.4454 calculate D2E/DX2 analytically ! ! R16 R(7,13) 2.4453 calculate D2E/DX2 analytically ! ! R17 R(8,11) 2.3735 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.4074 calculate D2E/DX2 analytically ! ! R20 R(9,13) 1.4074 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.0886 calculate D2E/DX2 analytically ! ! R22 R(11,15) 1.0898 calculate D2E/DX2 analytically ! ! R23 R(13,14) 1.0898 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.6367 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 117.6363 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 119.9581 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 117.9627 calculate D2E/DX2 analytically ! ! A5 A(1,3,7) 118.2472 calculate D2E/DX2 analytically ! ! A6 A(4,3,7) 112.492 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 118.2469 calculate D2E/DX2 analytically ! ! A8 A(1,5,8) 117.9613 calculate D2E/DX2 analytically ! ! A9 A(6,5,8) 112.4919 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 117.6362 calculate D2E/DX2 analytically ! ! A11 A(10,9,13) 117.6366 calculate D2E/DX2 analytically ! ! A12 A(11,9,13) 119.9582 calculate D2E/DX2 analytically ! ! A13 A(9,11,12) 117.9614 calculate D2E/DX2 analytically ! ! A14 A(9,11,15) 118.247 calculate D2E/DX2 analytically ! ! A15 A(12,11,15) 112.4919 calculate D2E/DX2 analytically ! ! A16 A(9,13,14) 118.2471 calculate D2E/DX2 analytically ! ! A17 A(9,13,16) 117.9627 calculate D2E/DX2 analytically ! ! A18 A(14,13,16) 112.4919 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 163.5914 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,7) 22.6151 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -41.4322 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,7) 177.5915 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -22.6194 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,8) -163.5932 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) -177.5958 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,8) 41.4304 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,12) -163.5933 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,15) -22.6193 calculate D2E/DX2 analytically ! ! D11 D(13,9,11,12) 41.4303 calculate D2E/DX2 analytically ! ! D12 D(13,9,11,15) -177.5957 calculate D2E/DX2 analytically ! ! D13 D(10,9,13,14) 22.6152 calculate D2E/DX2 analytically ! ! D14 D(10,9,13,16) 163.5912 calculate D2E/DX2 analytically ! ! D15 D(11,9,13,14) 177.5915 calculate D2E/DX2 analytically ! ! D16 D(11,9,13,16) -41.4325 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -1.431227 0.000030 0.260187 2 1 0 -1.823241 -0.000034 1.277814 3 6 0 -0.950355 -1.218556 -0.254266 4 1 0 -0.814423 -1.299763 -1.331244 5 6 0 -0.950270 1.218668 -0.254071 6 1 0 -1.311792 2.145140 0.191665 7 1 0 -1.311885 -2.145082 0.191369 8 1 0 -0.814311 1.300004 -1.331042 9 6 0 1.431226 -0.000094 -0.260187 10 1 0 1.823237 -0.000193 -1.277815 11 6 0 0.950379 1.218587 0.254071 12 1 0 0.814428 1.299938 1.331042 13 6 0 0.950247 -1.218637 0.254267 14 1 0 1.311696 -2.145194 -0.191371 15 1 0 1.311981 2.145026 -0.191669 16 1 0 0.814314 -1.299834 1.331245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090522 0.000000 3 C 1.407428 2.143361 0.000000 4 H 2.145358 3.084508 1.088555 0.000000 5 C 1.407429 2.143358 2.437223 2.742489 0.000000 6 H 2.149524 2.458265 3.412322 3.799208 1.089830 7 H 2.149531 2.458267 1.089838 1.811184 3.412330 8 H 2.145350 3.084504 2.742462 2.599767 1.088562 9 C 2.909369 3.599584 2.675184 2.806999 2.675246 10 H 3.599582 4.452869 3.197635 2.940916 3.197814 11 C 2.675251 3.197821 3.132229 3.459745 1.967404 12 H 2.807037 2.941098 3.459837 4.061941 2.373467 13 C 2.675183 3.197636 1.967458 2.373707 3.132224 14 H 3.511342 4.072842 2.445299 2.556257 4.054132 15 H 3.511463 4.073117 4.054105 4.205567 2.445366 16 H 2.807003 2.940923 2.373712 3.121159 3.459745 6 7 8 9 10 6 H 0.000000 7 H 4.290222 0.000000 8 H 1.811182 3.799202 0.000000 9 C 3.511459 3.511344 2.807031 0.000000 10 H 4.073111 4.072842 2.941089 1.090522 0.000000 11 C 2.445366 4.054138 2.373467 1.407429 2.143357 12 H 2.556043 4.205737 3.120814 2.145351 3.084505 13 C 4.054101 2.445301 3.459830 1.407427 2.143360 14 H 5.043448 2.651352 4.205728 2.149530 2.458264 15 H 2.651628 5.043453 2.556042 2.149524 2.458264 16 H 4.205569 2.556264 4.061939 2.145358 3.084507 11 12 13 14 15 11 C 0.000000 12 H 1.088562 0.000000 13 C 2.437223 2.742465 0.000000 14 H 3.412329 3.799204 1.089838 0.000000 15 H 1.089830 1.811182 3.412322 4.290220 0.000000 16 H 2.742491 2.599772 1.088556 1.811183 3.799210 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 -1.431227 0.000030 0.260187 2 1 0 -1.823241 -0.000034 1.277814 3 6 0 -0.950355 -1.218556 -0.254266 4 1 0 -0.814423 -1.299763 -1.331244 5 6 0 -0.950270 1.218668 -0.254071 6 1 0 -1.311792 2.145140 0.191665 7 1 0 -1.311885 -2.145082 0.191369 8 1 0 -0.814311 1.300004 -1.331042 9 6 0 1.431226 -0.000094 -0.260187 10 1 0 1.823237 -0.000193 -1.277815 11 6 0 0.950379 1.218587 0.254071 12 1 0 0.814428 1.299938 1.331042 13 6 0 0.950247 -1.218637 0.254267 14 1 0 1.311696 -2.145194 -0.191371 15 1 0 1.311981 2.145026 -0.191669 16 1 0 0.814314 -1.299834 1.331245 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5150650 4.0713760 2.4594703 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6373552501 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 110 RedAO= T NBF= 110 NBsUse= 110 1.00D-06 NBFU= 110 Initial guess read from the checkpoint file: C:\Documents and Settings\lo07\My Documents\physical comp lab\chair_freq.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=19751055. SCF Done: E(RB3LYP) = -234.556982958 A.U. after 2 cycles Convg = 0.7310D-08 -V/T = 2.0102 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=19461484. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.86D+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 8.77D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.19D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.21D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.54D-14 2.03D-08. Inverted reduced A of dimension 265 with in-core refinement. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -10.18654 -10.18654 -10.18653 -10.18652 -10.16934 Alpha occ. eigenvalues -- -10.16934 -0.80659 -0.74817 -0.69944 -0.62960 Alpha occ. eigenvalues -- -0.55617 -0.54153 -0.46976 -0.44895 -0.43223 Alpha occ. eigenvalues -- -0.40025 -0.37180 -0.36426 -0.35735 -0.34740 Alpha occ. eigenvalues -- -0.33446 -0.26419 -0.19347 Alpha virt. eigenvalues -- -0.01122 0.06357 0.10946 0.11179 0.13038 Alpha virt. eigenvalues -- 0.14653 0.15203 0.15431 0.18924 0.19153 Alpha virt. eigenvalues -- 0.19793 0.19917 0.22334 0.30420 0.31677 Alpha virt. eigenvalues -- 0.35234 0.35284 0.50256 0.51130 0.51632 Alpha virt. eigenvalues -- 0.52407 0.57508 0.57623 0.60943 0.62538 Alpha virt. eigenvalues -- 0.63432 0.64912 0.66896 0.74340 0.74752 Alpha virt. eigenvalues -- 0.79555 0.80642 0.81031 0.83901 0.85959 Alpha virt. eigenvalues -- 0.86130 0.87830 0.90601 0.93797 0.94173 Alpha virt. eigenvalues -- 0.94237 0.96058 0.97656 1.04809 1.16484 Alpha virt. eigenvalues -- 1.17998 1.22309 1.24492 1.37522 1.39591 Alpha virt. eigenvalues -- 1.40560 1.52929 1.56356 1.58498 1.71487 Alpha virt. eigenvalues -- 1.73399 1.74579 1.80045 1.80935 1.89213 Alpha virt. eigenvalues -- 1.95326 2.01564 2.04016 2.08522 2.08593 Alpha virt. eigenvalues -- 2.09180 2.24247 2.24546 2.26425 2.27463 Alpha virt. eigenvalues -- 2.28718 2.29599 2.31002 2.47307 2.51655 Alpha virt. eigenvalues -- 2.58646 2.59411 2.76201 2.79162 2.81330 Alpha virt. eigenvalues -- 2.84727 4.14474 4.25296 4.26657 4.42187 Alpha virt. eigenvalues -- 4.42279 4.50734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831611 0.377867 0.552903 -0.033095 0.552900 -0.028099 2 H 0.377867 0.616940 -0.053277 0.005621 -0.053279 -0.007274 3 C 0.552903 -0.053277 5.092060 0.375408 -0.047611 0.005480 4 H -0.033095 0.005621 0.375408 0.575629 -0.008056 -0.000122 5 C 0.552900 -0.053279 -0.047611 -0.008056 5.092066 0.359570 6 H -0.028099 -0.007274 0.005480 -0.000122 0.359570 0.577361 7 H -0.028098 -0.007274 0.359566 -0.041731 0.005480 -0.000204 8 H -0.033094 0.005621 -0.008055 0.004810 0.375408 -0.041730 9 C -0.055313 -0.000547 -0.040079 -0.007667 -0.040081 0.002174 10 H -0.000547 0.000027 -0.001121 0.001524 -0.001120 -0.000048 11 C -0.040081 -0.001120 -0.021655 -0.000151 0.148800 -0.009381 12 H -0.007669 0.001523 -0.000150 0.000066 -0.023425 -0.002092 13 C -0.040079 -0.001121 0.148781 -0.023413 -0.021655 0.000565 14 H 0.002173 -0.000048 -0.009382 -0.002090 0.000565 -0.000002 15 H 0.002174 -0.000048 0.000565 -0.000044 -0.009381 -0.000788 16 H -0.007667 0.001524 -0.023412 0.002411 -0.000151 -0.000044 7 8 9 10 11 12 1 C -0.028098 -0.033094 -0.055313 -0.000547 -0.040081 -0.007669 2 H -0.007274 0.005621 -0.000547 0.000027 -0.001120 0.001523 3 C 0.359566 -0.008055 -0.040079 -0.001121 -0.021655 -0.000150 4 H -0.041731 0.004810 -0.007667 0.001524 -0.000151 0.000066 5 C 0.005480 0.375408 -0.040081 -0.001120 0.148800 -0.023425 6 H -0.000204 -0.041730 0.002174 -0.000048 -0.009381 -0.002092 7 H 0.577364 -0.000122 0.002173 -0.000048 0.000565 -0.000044 8 H -0.000122 0.575641 -0.007669 0.001523 -0.023425 0.002413 9 C 0.002173 -0.007669 4.831611 0.377867 0.552900 -0.033094 10 H -0.000048 0.001523 0.377867 0.616940 -0.053279 0.005621 11 C 0.000565 -0.023425 0.552900 -0.053279 5.092065 0.375408 12 H -0.000044 0.002413 -0.033094 0.005621 0.375408 0.575641 13 C -0.009382 -0.000150 0.552903 -0.053277 -0.047611 -0.008055 14 H -0.000790 -0.000044 -0.028098 -0.007274 0.005480 -0.000122 15 H -0.000002 -0.002092 -0.028099 -0.007274 0.359571 -0.041730 16 H -0.002090 0.000066 -0.033095 0.005621 -0.008056 0.004810 13 14 15 16 1 C -0.040079 0.002173 0.002174 -0.007667 2 H -0.001121 -0.000048 -0.000048 0.001524 3 C 0.148781 -0.009382 0.000565 -0.023412 4 H -0.023413 -0.002090 -0.000044 0.002411 5 C -0.021655 0.000565 -0.009381 -0.000151 6 H 0.000565 -0.000002 -0.000788 -0.000044 7 H -0.009382 -0.000790 -0.000002 -0.002090 8 H -0.000150 -0.000044 -0.002092 0.000066 9 C 0.552903 -0.028098 -0.028099 -0.033095 10 H -0.053277 -0.007274 -0.007274 0.005621 11 C -0.047611 0.005480 0.359571 -0.008056 12 H -0.008055 -0.000122 -0.041730 0.004810 13 C 5.092060 0.359566 0.005480 0.375408 14 H 0.359566 0.577364 -0.000204 -0.041731 15 H 0.005480 -0.000204 0.577361 -0.000122 16 H 0.375408 -0.041731 -0.000122 0.575629 Mulliken atomic charges: 1 1 C -0.045886 2 H 0.114866 3 C -0.330019 4 H 0.150898 5 C -0.330029 6 H 0.144633 7 H 0.144637 8 H 0.150899 9 C -0.045886 10 H 0.114866 11 C -0.330028 12 H 0.150899 13 C -0.330019 14 H 0.144637 15 H 0.144633 16 H 0.150898 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068980 3 C -0.034484 5 C -0.034497 9 C 0.068980 11 C -0.034496 13 C -0.034484 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.199736 2 H 0.009225 3 C 0.126333 4 H -0.029326 5 C 0.126318 6 H -0.001745 7 H -0.001739 8 H -0.029330 9 C -0.199736 10 H 0.009224 11 C 0.126319 12 H -0.029329 13 C 0.126332 14 H -0.001739 15 H -0.001745 16 H -0.029326 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.190511 2 H 0.000000 3 C 0.095268 4 H 0.000000 5 C 0.095243 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.190512 10 H 0.000000 11 C 0.095245 12 H 0.000000 13 C 0.095267 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 571.0243 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.3936 YY= -35.5137 ZZ= -36.3849 XY= 0.0003 XZ= -1.6697 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2962 YY= 2.5837 ZZ= 1.7125 XY= 0.0003 XZ= -1.6697 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0009 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0002 YYZ= 0.0000 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.9610 YYYY= -319.8089 ZZZZ= -91.2906 XXXY= 0.0021 XXXZ= -10.2034 YYYX= 0.0005 YYYZ= 0.0004 ZZZX= -1.4114 ZZZY= 0.0001 XXYY= -111.3888 XXZZ= -73.1041 YYZZ= -70.6233 XXYZ= 0.0001 YYXZ= -3.3139 ZZXY= 0.0000 N-N= 2.306373552501D+02 E-N=-1.003410912758D+03 KE= 2.321969205692D+02 Exact polarizability: 72.858 0.000 75.890 -6.017 0.000 53.227 Approx polarizability: 136.589 -0.001 119.549 -14.514 0.001 78.970 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 --- -565.5799 -0.0005 0.0003 0.0007 20.2882 26.6832 Low frequencies --- 39.2722 194.2902 267.9915 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5408656 1.9478131 0.4003777 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 -- -565.5799 194.2902 267.9585 Red. masses -- 10.4759 2.1444 7.9640 Frc consts -- 1.9744 0.0477 0.3369 IR Inten -- 0.0816 0.8666 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00 2 1 0.00 0.03 0.00 0.00 0.21 0.00 0.16 0.00 0.00 3 6 0.45 -0.04 0.08 -0.04 -0.03 0.15 0.38 0.00 0.08 4 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.15 0.14 -0.04 0.04 5 6 -0.45 -0.04 -0.08 0.04 -0.03 -0.15 0.38 0.00 0.08 6 1 -0.14 0.03 0.01 0.01 0.05 -0.33 0.24 -0.02 0.03 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 -0.15 0.14 0.04 0.04 9 6 0.00 0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 10 1 0.00 0.03 0.00 0.00 0.21 0.00 -0.16 0.00 0.00 11 6 0.45 -0.04 0.08 -0.04 -0.03 0.15 -0.38 0.00 -0.08 12 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.15 -0.14 0.04 -0.04 13 6 -0.45 -0.04 -0.08 0.04 -0.03 -0.15 -0.38 0.00 -0.08 14 1 -0.14 0.03 0.01 0.01 0.05 -0.33 -0.24 0.02 -0.03 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 -0.15 -0.14 -0.04 -0.04 4 5 6 A A A Frequencies -- 375.4154 387.7255 439.2038 Red. masses -- 1.9544 4.2983 1.7813 Frc consts -- 0.1623 0.3807 0.2025 IR Inten -- 3.2971 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.15 0.00 0.12 0.00 0.01 0.00 0.11 2 1 0.35 0.00 0.25 0.00 0.11 0.00 0.16 0.00 0.16 3 6 -0.04 0.06 -0.06 0.19 0.17 0.04 0.01 0.09 -0.06 4 1 -0.16 0.26 -0.09 0.26 0.24 0.05 0.03 0.34 -0.08 5 6 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 0.01 -0.09 -0.06 6 1 0.03 0.02 -0.18 -0.14 0.14 0.06 0.07 0.04 -0.27 7 1 0.03 -0.02 -0.18 0.14 0.14 -0.06 0.07 -0.04 -0.27 8 1 -0.16 -0.26 -0.09 -0.26 0.24 -0.05 0.03 -0.34 -0.08 9 6 0.07 0.00 0.15 0.00 -0.12 0.00 -0.01 0.00 -0.11 10 1 0.35 0.00 0.25 0.00 -0.11 0.00 -0.16 0.00 -0.16 11 6 -0.04 0.06 -0.06 -0.19 -0.17 -0.04 -0.01 -0.09 0.06 12 1 -0.16 0.26 -0.09 -0.26 -0.24 -0.05 -0.03 -0.34 0.08 13 6 -0.04 -0.06 -0.06 0.19 -0.17 0.04 -0.01 0.09 0.06 14 1 0.03 0.02 -0.18 0.14 -0.14 -0.06 -0.07 -0.04 0.27 15 1 0.03 -0.02 -0.18 -0.14 -0.14 0.06 -0.07 0.04 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 -- 486.8584 518.3461 780.1447 Red. masses -- 1.5354 2.7512 1.3929 Frc consts -- 0.2144 0.4355 0.4995 IR Inten -- 1.2450 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.03 0.24 0.00 -0.02 -0.11 0.00 -0.05 2 1 0.39 0.00 0.08 0.58 0.00 0.12 0.46 0.00 0.17 3 6 -0.05 -0.06 -0.01 -0.03 -0.06 -0.08 0.00 0.03 -0.02 4 1 -0.20 -0.26 -0.01 -0.07 -0.14 -0.08 -0.12 -0.08 -0.03 5 6 -0.05 0.06 -0.01 -0.03 0.06 -0.08 0.00 -0.03 -0.02 6 1 0.00 -0.03 0.23 -0.05 -0.01 0.04 0.27 -0.01 0.16 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 0.10 0.00 -0.03 -0.24 0.00 0.02 0.11 0.00 0.05 10 1 0.39 0.00 0.08 -0.58 0.00 -0.12 -0.46 0.00 -0.17 11 6 -0.05 -0.06 -0.01 0.03 0.06 0.08 0.00 -0.03 0.02 12 1 -0.20 -0.26 -0.01 0.07 0.14 0.08 0.12 0.08 0.03 13 6 -0.05 0.06 -0.01 0.03 -0.06 0.08 0.00 0.03 0.02 14 1 0.00 -0.03 0.23 0.05 0.01 -0.04 -0.27 0.01 -0.16 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 -- 791.3979 828.3793 882.6009 Red. masses -- 1.7479 1.1728 1.1205 Frc consts -- 0.6450 0.4741 0.5143 IR Inten -- 168.3606 0.0000 30.3051 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 0.03 0.00 0.02 0.00 0.00 -0.04 0.00 2 1 -0.40 0.00 -0.19 0.00 -0.08 0.00 0.00 -0.16 0.00 3 6 -0.05 -0.03 0.00 0.02 0.03 -0.05 0.00 0.04 -0.02 4 1 0.11 0.04 0.02 -0.27 -0.21 -0.07 0.10 -0.12 0.01 5 6 -0.05 0.03 0.00 -0.02 0.03 0.05 0.00 0.04 0.02 6 1 -0.33 -0.03 -0.11 -0.19 0.12 -0.27 -0.40 0.01 -0.22 7 1 -0.33 0.03 -0.11 0.19 0.12 0.27 0.40 0.01 0.22 8 1 0.11 -0.04 0.02 0.27 -0.21 0.07 -0.10 -0.12 -0.01 9 6 0.16 0.00 0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 10 1 -0.40 0.00 -0.19 0.00 0.08 0.00 0.00 -0.16 0.00 11 6 -0.05 -0.03 0.00 -0.02 -0.03 0.05 0.00 0.04 -0.02 12 1 0.11 0.04 0.02 0.27 0.21 0.07 0.10 -0.12 0.01 13 6 -0.05 0.03 0.00 0.02 -0.03 -0.05 0.00 0.04 0.02 14 1 -0.33 -0.03 -0.11 0.19 -0.12 0.27 -0.40 0.01 -0.22 15 1 -0.33 0.03 -0.11 -0.19 -0.12 -0.27 0.40 0.01 0.22 16 1 0.11 -0.04 0.02 -0.27 0.21 -0.07 -0.10 -0.12 -0.01 13 14 15 A A A Frequencies -- 940.5036 988.7759 989.8759 Red. masses -- 1.2567 1.6854 1.1776 Frc consts -- 0.6550 0.9709 0.6798 IR Inten -- 1.1170 0.0000 18.9001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 -0.09 0.00 -0.01 -0.03 0.00 -0.05 2 1 0.00 0.19 0.00 0.33 0.00 0.16 0.43 0.00 0.14 3 6 -0.01 0.00 0.07 0.03 -0.10 0.03 -0.01 -0.04 0.03 4 1 0.20 0.29 0.08 -0.06 0.10 -0.01 0.25 0.07 0.05 5 6 0.01 0.00 -0.07 0.03 0.10 0.03 -0.01 0.04 0.03 6 1 -0.20 -0.19 0.16 -0.25 0.14 -0.27 -0.20 0.07 -0.18 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 0.00 -0.03 0.00 0.09 0.00 0.01 -0.03 0.00 -0.05 10 1 0.00 0.19 0.00 -0.33 0.00 -0.16 0.43 0.00 0.14 11 6 -0.01 0.00 0.07 -0.03 0.10 -0.03 -0.01 -0.04 0.03 12 1 0.20 0.29 0.08 0.06 -0.10 0.01 0.24 0.07 0.05 13 6 0.01 0.00 -0.07 -0.03 -0.10 -0.03 -0.01 0.04 0.03 14 1 -0.20 -0.19 0.16 0.25 -0.14 0.27 -0.20 0.07 -0.18 15 1 0.20 -0.19 -0.16 0.25 0.14 0.27 -0.20 -0.07 -0.18 16 1 -0.20 0.29 -0.08 0.06 0.10 0.01 0.25 -0.07 0.05 16 17 18 A A A Frequencies -- 1002.0526 1036.7607 1053.3452 Red. masses -- 1.0373 1.6528 1.2827 Frc consts -- 0.6137 1.0467 0.8385 IR Inten -- 0.0000 0.2448 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 2 1 0.00 0.27 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 3 6 -0.01 -0.01 0.02 0.03 0.11 0.01 -0.02 -0.07 -0.01 4 1 -0.24 0.23 -0.03 -0.08 -0.04 0.01 0.19 0.01 0.02 5 6 0.01 -0.01 -0.02 0.03 -0.11 0.01 -0.02 0.07 -0.01 6 1 -0.26 -0.16 0.07 -0.33 -0.30 0.12 0.38 0.25 -0.05 7 1 0.26 -0.16 -0.07 -0.33 0.30 0.12 0.37 -0.25 -0.05 8 1 0.24 0.23 0.03 -0.08 0.04 0.01 0.18 -0.01 0.02 9 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 10 1 0.00 -0.27 0.00 0.16 0.00 0.00 0.10 0.00 0.00 11 6 0.01 0.01 -0.02 0.03 0.11 0.01 0.02 0.07 0.01 12 1 0.24 -0.23 0.03 -0.08 -0.04 0.01 -0.18 -0.01 -0.02 13 6 -0.01 0.01 0.02 0.03 -0.11 0.01 0.02 -0.07 0.01 14 1 0.26 0.16 -0.07 -0.33 -0.30 0.12 -0.37 -0.25 0.05 15 1 -0.26 0.16 0.07 -0.33 0.30 0.12 -0.38 0.25 0.05 16 1 -0.24 -0.23 -0.03 -0.08 0.04 0.01 -0.19 0.01 -0.02 19 20 21 A A A Frequencies -- 1055.9868 1127.0886 1127.5074 Red. masses -- 1.0490 1.2298 1.2092 Frc consts -- 0.6892 0.9205 0.9057 IR Inten -- 1.4540 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.03 0.00 -0.01 0.00 0.04 2 1 0.00 -0.16 0.00 0.00 -0.03 0.00 -0.26 0.00 -0.06 3 6 0.01 0.01 0.02 -0.06 0.02 -0.02 0.03 -0.03 -0.05 4 1 0.41 -0.12 0.09 0.33 -0.06 0.04 -0.43 -0.02 -0.12 5 6 -0.01 0.01 -0.02 0.06 0.02 0.02 0.03 0.03 -0.05 6 1 0.20 0.09 -0.02 -0.34 -0.08 -0.08 0.07 0.04 -0.01 7 1 -0.20 0.09 0.02 0.34 -0.08 0.08 0.07 -0.04 -0.01 8 1 -0.41 -0.12 -0.09 -0.33 -0.06 -0.04 -0.43 0.02 -0.12 9 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.01 0.00 -0.04 10 1 0.00 -0.16 0.00 0.00 0.03 0.00 0.26 0.00 0.06 11 6 0.01 0.01 0.02 0.06 -0.02 0.02 -0.03 0.03 0.05 12 1 0.41 -0.12 0.09 -0.33 0.06 -0.04 0.43 0.02 0.12 13 6 -0.01 0.01 -0.02 -0.06 -0.02 -0.02 -0.03 -0.03 0.05 14 1 0.20 0.09 -0.02 0.34 0.08 0.08 -0.07 -0.04 0.01 15 1 -0.20 0.09 0.02 -0.34 0.08 -0.08 -0.07 0.04 0.01 16 1 -0.41 -0.12 -0.09 0.33 0.06 0.04 0.43 -0.02 0.12 22 23 24 A A A Frequencies -- 1160.8082 1260.1246 1271.6959 Red. masses -- 1.3813 1.4092 1.8644 Frc consts -- 1.0966 1.3184 1.7765 IR Inten -- 0.5105 1.4963 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 0.09 0.00 -0.07 0.00 0.14 2 1 -0.04 0.00 -0.02 0.00 0.54 0.00 -0.03 0.00 0.16 3 6 0.06 -0.06 0.03 0.00 -0.04 -0.05 0.03 -0.01 -0.08 4 1 -0.41 0.11 -0.06 0.18 -0.21 -0.02 0.20 -0.39 -0.02 5 6 0.06 0.06 0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 6 1 -0.18 0.06 -0.15 -0.09 -0.08 0.03 -0.12 -0.08 0.03 7 1 -0.18 -0.06 -0.15 0.09 -0.08 -0.03 -0.12 0.08 0.03 8 1 -0.41 -0.11 -0.06 -0.18 -0.21 0.02 0.20 0.39 -0.02 9 6 -0.02 0.00 -0.02 0.00 0.09 0.00 0.07 0.00 -0.14 10 1 -0.04 0.00 -0.02 0.00 0.54 0.00 0.03 0.00 -0.16 11 6 0.06 -0.06 0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 12 1 -0.41 0.11 -0.06 0.18 -0.21 -0.02 -0.20 0.39 0.02 13 6 0.06 0.06 0.03 0.00 -0.04 0.05 -0.03 -0.01 0.08 14 1 -0.18 0.06 -0.15 -0.09 -0.08 0.03 0.12 0.08 -0.03 15 1 -0.18 -0.06 -0.15 0.09 -0.08 -0.03 0.12 -0.08 -0.03 16 1 -0.41 -0.11 -0.06 -0.18 -0.21 0.02 -0.20 -0.39 0.02 25 26 27 A A A Frequencies -- 1297.2125 1301.7198 1439.6011 Red. masses -- 1.2883 2.0186 1.4082 Frc consts -- 1.2773 2.0152 1.7195 IR Inten -- 0.0000 1.7139 0.5822 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 2 1 0.00 -0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 3 6 -0.03 0.04 0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 4 1 -0.09 0.20 0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 5 6 0.03 0.04 -0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 6 1 -0.05 0.02 -0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 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 0.38 -0.05 0.03 -0.17 -0.02 9 6 0.00 0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 10 1 0.00 0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 11 6 0.03 -0.04 -0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 12 1 0.09 -0.20 -0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 13 6 -0.03 -0.04 0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 14 1 0.05 -0.02 0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 15 1 -0.05 -0.02 -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 -- 1472.5871 1549.4973 1550.4937 Red. masses -- 1.2268 1.2603 1.2372 Frc consts -- 1.5674 1.7828 1.7524 IR Inten -- 0.0000 7.3083 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.03 0.00 -0.02 -0.02 0.00 0.02 2 1 0.00 0.26 0.00 0.01 0.00 -0.04 -0.02 0.00 0.03 3 6 -0.01 0.00 -0.02 -0.01 0.06 0.04 0.01 -0.06 -0.04 4 1 0.10 0.27 -0.02 -0.09 -0.32 0.05 0.09 0.32 -0.05 5 6 0.01 0.00 0.02 -0.01 -0.06 0.04 0.01 0.06 -0.04 6 1 0.06 0.19 -0.30 0.07 0.15 -0.32 -0.05 -0.15 0.33 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 0.02 -0.09 0.32 0.05 0.09 -0.32 -0.05 9 6 0.00 0.09 0.00 0.03 0.00 -0.02 0.02 0.00 -0.02 10 1 0.00 -0.26 0.00 0.01 0.00 -0.04 0.02 0.00 -0.03 11 6 0.01 0.00 0.02 -0.01 0.06 0.04 -0.01 0.06 0.04 12 1 -0.10 -0.27 0.02 -0.09 -0.32 0.05 -0.09 -0.32 0.05 13 6 -0.01 0.00 -0.02 -0.01 -0.06 0.04 -0.01 -0.06 0.04 14 1 -0.06 -0.19 0.30 0.07 0.15 -0.32 0.05 0.15 -0.33 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 -0.02 -0.09 0.32 0.05 -0.09 0.32 0.05 31 32 33 A A A Frequencies -- 1556.1503 1609.7227 3128.2329 Red. masses -- 1.6172 2.9448 1.0584 Frc consts -- 2.3073 4.4958 6.1021 IR Inten -- 0.0019 0.0000 0.0001 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.00 0.00 -0.23 0.00 0.00 0.00 0.00 2 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 3 6 -0.01 -0.08 -0.03 -0.03 0.13 0.03 0.00 -0.03 -0.02 4 1 0.11 0.33 -0.04 -0.04 -0.31 0.07 -0.05 0.02 0.34 5 6 0.01 -0.08 0.03 0.03 0.13 -0.03 0.00 -0.03 0.02 6 1 -0.01 0.07 -0.29 -0.03 -0.01 0.22 -0.11 0.30 0.16 7 1 0.01 0.07 0.29 0.03 -0.01 -0.22 0.11 0.30 -0.16 8 1 -0.11 0.33 0.04 0.04 -0.31 -0.07 0.05 0.02 -0.34 9 6 0.00 0.11 0.00 0.00 0.23 0.00 0.00 0.00 0.00 10 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 11 6 -0.01 -0.08 -0.03 0.03 -0.13 -0.03 0.00 0.03 0.02 12 1 0.11 0.33 -0.04 0.04 0.31 -0.07 0.05 -0.02 -0.34 13 6 0.01 -0.08 0.03 -0.03 -0.13 0.03 0.00 0.03 -0.02 14 1 -0.01 0.07 -0.29 0.03 0.01 -0.22 0.11 -0.30 -0.16 15 1 0.01 0.07 0.29 -0.03 0.01 0.22 -0.11 -0.30 0.16 16 1 -0.11 0.33 0.04 -0.04 0.31 0.07 -0.05 -0.02 0.34 34 35 36 A A A Frequencies -- 3129.2603 3132.4284 3132.9367 Red. masses -- 1.0586 1.0573 1.0603 Frc consts -- 6.1074 6.1125 6.1316 IR Inten -- 25.4007 52.7104 0.0008 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 2 1 -0.08 0.00 0.20 0.00 0.00 0.00 0.11 0.00 -0.28 3 6 -0.01 -0.03 -0.01 0.00 0.03 0.02 0.00 0.03 0.01 4 1 -0.05 0.01 0.29 0.05 -0.02 -0.35 0.05 -0.01 -0.28 5 6 -0.01 0.03 -0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 6 1 0.12 -0.31 -0.16 0.11 -0.29 -0.15 -0.11 0.29 0.15 7 1 0.12 0.31 -0.16 -0.11 -0.29 0.15 -0.11 -0.29 0.15 8 1 -0.05 -0.01 0.30 -0.05 -0.02 0.35 0.05 0.01 -0.28 9 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 10 1 -0.08 0.00 0.20 0.00 0.00 0.00 -0.11 0.00 0.28 11 6 -0.01 -0.03 -0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 12 1 -0.05 0.01 0.30 0.05 -0.02 -0.35 -0.05 0.01 0.28 13 6 -0.01 0.03 -0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 14 1 0.12 -0.31 -0.16 0.11 -0.29 -0.15 0.11 -0.29 -0.15 15 1 0.12 0.31 -0.16 -0.11 -0.29 0.15 0.11 0.29 -0.15 16 1 -0.05 -0.01 0.29 -0.05 -0.02 0.35 -0.05 -0.01 0.28 37 38 39 A A A Frequencies -- 3143.8327 3145.1263 3196.7554 Red. masses -- 1.0885 1.0860 1.1148 Frc consts -- 6.3386 6.3290 6.7125 IR Inten -- 21.8161 0.0001 11.2475 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 2 1 -0.24 0.00 0.60 -0.23 0.00 0.57 0.00 0.00 0.00 3 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 -0.02 0.04 4 1 0.03 -0.01 -0.19 0.03 -0.02 -0.22 0.05 -0.03 -0.34 5 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 -0.02 -0.04 6 1 -0.01 0.03 0.02 -0.03 0.07 0.04 -0.12 0.31 0.14 7 1 -0.01 -0.03 0.02 -0.03 -0.07 0.04 0.12 0.30 -0.14 8 1 0.03 0.01 -0.19 0.03 0.02 -0.22 -0.05 -0.03 0.34 9 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 10 1 -0.24 0.00 0.60 0.23 0.00 -0.57 0.00 0.00 0.00 11 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 -0.02 0.04 12 1 0.03 -0.01 -0.19 -0.03 0.02 0.22 0.05 -0.03 -0.34 13 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.02 -0.04 14 1 -0.01 0.03 0.02 0.03 -0.07 -0.04 -0.12 0.30 0.14 15 1 -0.01 -0.03 0.02 0.03 0.07 -0.04 0.12 0.31 -0.14 16 1 0.03 0.01 -0.19 -0.03 -0.02 0.22 -0.05 -0.03 0.34 40 41 42 A A A Frequencies -- 3200.0617 3200.8796 3203.0930 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7235 6.7244 6.7223 IR Inten -- 0.0000 0.0000 61.9503 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 0.16 3 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 4 1 0.05 -0.03 -0.34 -0.05 0.03 0.35 -0.05 0.03 0.35 5 6 -0.01 0.02 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 6 1 0.11 -0.30 -0.14 0.11 -0.30 -0.14 -0.11 0.28 0.13 7 1 0.11 0.30 -0.14 -0.11 -0.29 0.14 -0.11 -0.28 0.13 8 1 0.05 0.03 -0.33 0.05 0.03 -0.35 -0.05 -0.03 0.35 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 0.16 11 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 12 1 -0.05 0.03 0.34 0.05 -0.03 -0.35 -0.05 0.03 0.35 13 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 14 1 -0.11 0.30 0.14 -0.11 0.29 0.14 -0.11 0.28 0.13 15 1 -0.11 -0.30 0.14 0.11 0.30 -0.14 -0.11 -0.28 0.13 16 1 -0.05 -0.03 0.34 -0.05 -0.03 0.35 -0.05 -0.03 0.35 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 -- 399.71544 443.27549 733.79263 X 0.99990 0.00003 -0.01409 Y -0.00003 1.00000 0.00000 Z 0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21669 0.19539 0.11804 Rotational constants (GHZ): 4.51506 4.07138 2.45947 1 imaginary frequencies ignored. Zero-point vibrational energy 372974.3 (Joules/Mol) 89.14300 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.54 385.53 540.14 557.85 631.92 (Kelvin) 700.48 745.78 1122.45 1138.64 1191.85 1269.86 1353.17 1422.63 1424.21 1441.73 1491.67 1515.53 1519.33 1621.63 1622.23 1670.14 1813.04 1829.68 1866.40 1872.88 2071.26 2118.72 2229.38 2230.81 2238.95 2316.03 4500.82 4502.30 4506.86 4507.59 4523.27 4525.13 4599.41 4604.17 4605.35 4608.53 Zero-point correction= 0.142058 (Hartree/Particle) Thermal correction to Energy= 0.147980 Thermal correction to Enthalpy= 0.148924 Thermal correction to Gibbs Free Energy= 0.113172 Sum of electronic and zero-point Energies= -234.414925 Sum of electronic and thermal Energies= -234.409003 Sum of electronic and thermal Enthalpies= -234.408059 Sum of electronic and thermal Free Energies= -234.443811 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.859 23.281 75.246 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.081 17.320 9.750 Vibration 1 0.635 1.848 2.187 Vibration 2 0.673 1.732 1.609 Vibration 3 0.746 1.522 1.058 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.385 0.829 Vibration 6 0.843 1.279 0.692 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.879831D-52 -52.055601 -119.862450 Total V=0 0.193462D+14 13.286596 30.593517 Vib (Bot) 0.233215D-64 -64.632243 -148.821240 Vib (Bot) 1 0.102849D+01 0.012199 0.028089 Vib (Bot) 2 0.721985D+00 -0.141472 -0.325751 Vib (Bot) 3 0.483153D+00 -0.315916 -0.727423 Vib (Bot) 4 0.463789D+00 -0.333680 -0.768326 Vib (Bot) 5 0.393851D+00 -0.404669 -0.931784 Vib (Bot) 6 0.341495D+00 -0.466615 -1.074421 Vib (Bot) 7 0.311874D+00 -0.506021 -1.165157 Vib (V=0) 0.512806D+01 0.709953 1.634727 Vib (V=0) 1 0.164358D+01 0.215792 0.496879 Vib (V=0) 2 0.137822D+01 0.139317 0.320789 Vib (V=0) 3 0.119530D+01 0.077475 0.178394 Vib (V=0) 4 0.118198D+01 0.072611 0.167193 Vib (V=0) 5 0.113649D+01 0.055565 0.127944 Vib (V=0) 6 0.110549D+01 0.043555 0.100289 Vib (V=0) 7 0.108929D+01 0.037144 0.085528 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129076D+06 5.110845 11.768156 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085565 0.000000786 0.000065275 2 1 0.000009976 -0.000000835 0.000007202 3 6 0.000003387 -0.000044419 -0.000007574 4 1 0.000018847 -0.000002672 -0.000016529 5 6 0.000009913 0.000038405 -0.000044957 6 1 0.000007850 0.000031328 0.000020408 7 1 0.000003142 -0.000026294 0.000015794 8 1 0.000003927 0.000003916 -0.000014931 9 6 0.000085975 0.000000819 -0.000065641 10 1 -0.000009959 -0.000000833 -0.000007132 11 6 -0.000010737 0.000038615 0.000045059 12 1 -0.000003815 0.000003791 0.000014786 13 6 -0.000002763 -0.000044976 0.000007991 14 1 -0.000003123 -0.000026345 -0.000015807 15 1 -0.000007842 0.000031292 -0.000020386 16 1 -0.000019214 -0.000002577 0.000016441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085975 RMS 0.000029424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000090339 RMS 0.000027813 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. Eigenvalues --- -0.02456 0.00497 0.01687 0.01753 0.02168 Eigenvalues --- 0.02236 0.02714 0.02765 0.03120 0.03141 Eigenvalues --- 0.03293 0.03490 0.04687 0.06220 0.07004 Eigenvalues --- 0.08731 0.10695 0.10823 0.11297 0.11590 Eigenvalues --- 0.12156 0.13875 0.15134 0.15386 0.16269 Eigenvalues --- 0.19234 0.20454 0.24650 0.32153 0.32619 Eigenvalues --- 0.33899 0.33954 0.35114 0.35218 0.36312 Eigenvalues --- 0.37543 0.38408 0.38947 0.41590 0.47739 Eigenvalues --- 0.47820 0.478391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 is -2.46D-02 should be greater than 0.000000 Eigenvector: R12 R6 R14 R15 R16 1 0.40572 -0.40569 0.25021 0.25020 -0.25011 R7 D15 D4 D12 D7 1 -0.25011 0.15120 0.15120 0.15119 0.15119 Angle between quadratic step and forces= 55.63 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019944 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06079 0.00000 0.00000 -0.00001 -0.00001 2.06078 R2 2.65965 0.00009 0.00000 0.00015 0.00015 2.65980 R3 2.65966 0.00009 0.00000 0.00019 0.00019 2.65985 R4 2.05707 0.00003 0.00000 0.00005 0.00005 2.05712 R5 2.05950 0.00002 0.00000 0.00006 0.00006 2.05956 R6 3.71796 0.00002 0.00000 0.00038 0.00038 3.71834 R7 4.62095 0.00001 0.00000 0.00005 0.00005 4.62100 R8 4.48567 -0.00002 0.00000 -0.00011 -0.00011 4.48556 R9 4.48566 -0.00002 0.00000 -0.00010 -0.00010 4.48556 R10 2.05948 0.00003 0.00000 0.00008 0.00008 2.05956 R11 2.05708 0.00001 0.00000 0.00004 0.00004 2.05712 R12 3.71785 0.00002 0.00000 0.00029 0.00029 3.71814 R13 4.48520 0.00001 0.00000 0.00030 0.00030 4.48550 R14 4.62107 -0.00001 0.00000 -0.00020 -0.00020 4.62088 R15 4.62107 0.00000 0.00000 -0.00020 -0.00020 4.62088 R16 4.62095 0.00001 0.00000 0.00005 0.00005 4.62100 R17 4.48520 0.00001 0.00000 0.00030 0.00030 4.48550 R18 2.06079 0.00000 0.00000 -0.00001 -0.00001 2.06078 R19 2.65966 0.00009 0.00000 0.00019 0.00019 2.65985 R20 2.65965 0.00009 0.00000 0.00015 0.00015 2.65980 R21 2.05708 0.00001 0.00000 0.00004 0.00004 2.05712 R22 2.05948 0.00003 0.00000 0.00008 0.00008 2.05956 R23 2.05950 0.00002 0.00000 0.00006 0.00006 2.05956 R24 2.05707 0.00003 0.00000 0.00005 0.00005 2.05712 A1 2.05315 0.00001 0.00000 0.00000 0.00000 2.05314 A2 2.05314 0.00001 0.00000 0.00000 0.00000 2.05314 A3 2.09366 -0.00003 0.00000 -0.00010 -0.00010 2.09356 A4 2.05884 0.00000 0.00000 0.00005 0.00005 2.05889 A5 2.06380 0.00002 0.00000 0.00012 0.00012 2.06392 A6 1.96336 0.00000 0.00000 0.00007 0.00007 1.96343 A7 2.06380 0.00001 0.00000 0.00009 0.00009 2.06389 A8 2.05881 0.00001 0.00000 0.00005 0.00005 2.05886 A9 1.96335 0.00000 0.00000 0.00006 0.00006 1.96341 A10 2.05314 0.00001 0.00000 0.00000 0.00000 2.05314 A11 2.05315 0.00001 0.00000 0.00000 0.00000 2.05314 A12 2.09367 -0.00003 0.00000 -0.00011 -0.00011 2.09356 A13 2.05882 0.00001 0.00000 0.00005 0.00005 2.05886 A14 2.06380 0.00001 0.00000 0.00009 0.00009 2.06389 A15 1.96335 0.00000 0.00000 0.00006 0.00006 1.96341 A16 2.06380 0.00002 0.00000 0.00012 0.00012 2.06392 A17 2.05884 0.00000 0.00000 0.00005 0.00005 2.05889 A18 1.96335 0.00000 0.00000 0.00008 0.00008 1.96343 D1 2.85521 0.00001 0.00000 0.00041 0.00041 2.85562 D2 0.39471 -0.00001 0.00000 0.00001 0.00001 0.39472 D3 -0.72313 0.00000 0.00000 0.00014 0.00014 -0.72299 D4 3.09956 -0.00002 0.00000 -0.00026 -0.00026 3.09930 D5 -0.39478 0.00001 0.00000 -0.00001 -0.00001 -0.39479 D6 -2.85524 -0.00002 0.00000 -0.00033 -0.00033 -2.85557 D7 -3.09963 0.00002 0.00000 0.00026 0.00026 -3.09937 D8 0.72310 0.00000 0.00000 -0.00006 -0.00006 0.72304 D9 -2.85524 -0.00002 0.00000 -0.00032 -0.00032 -2.85557 D10 -0.39478 0.00000 0.00000 -0.00001 -0.00001 -0.39479 D11 0.72310 0.00000 0.00000 -0.00005 -0.00005 0.72304 D12 -3.09963 0.00002 0.00000 0.00026 0.00026 -3.09937 D13 0.39471 -0.00001 0.00000 0.00001 0.00001 0.39472 D14 2.85521 0.00001 0.00000 0.00042 0.00042 2.85562 D15 3.09956 -0.00002 0.00000 -0.00026 -0.00026 3.09929 D16 -0.72313 0.00000 0.00000 0.00015 0.00015 -0.72299 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000432 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-7.666504D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4074 -DE/DX = 0.0001 ! ! R3 R(1,5) 1.4074 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.0886 -DE/DX = 0.0 ! ! R5 R(3,7) 1.0898 -DE/DX = 0.0 ! ! R6 R(3,13) 1.9675 -DE/DX = 0.0 ! ! R7 R(3,14) 2.4453 -DE/DX = 0.0 ! ! R8 R(3,16) 2.3737 -DE/DX = 0.0 ! ! R9 R(4,13) 2.3737 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0898 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0886 -DE/DX = 0.0 ! ! R12 R(5,11) 1.9674 -DE/DX = 0.0 ! ! R13 R(5,12) 2.3735 -DE/DX = 0.0 ! ! R14 R(5,15) 2.4454 -DE/DX = 0.0 ! ! R15 R(6,11) 2.4454 -DE/DX = 0.0 ! ! R16 R(7,13) 2.4453 -DE/DX = 0.0 ! ! R17 R(8,11) 2.3735 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R19 R(9,11) 1.4074 -DE/DX = 0.0001 ! ! R20 R(9,13) 1.4074 -DE/DX = 0.0001 ! ! R21 R(11,12) 1.0886 -DE/DX = 0.0 ! ! R22 R(11,15) 1.0898 -DE/DX = 0.0 ! ! R23 R(13,14) 1.0898 -DE/DX = 0.0 ! ! R24 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6367 -DE/DX = 0.0 ! ! A2 A(2,1,5) 117.6363 -DE/DX = 0.0 ! ! A3 A(3,1,5) 119.9581 -DE/DX = 0.0 ! ! A4 A(1,3,4) 117.9627 -DE/DX = 0.0 ! ! A5 A(1,3,7) 118.2472 -DE/DX = 0.0 ! ! A6 A(4,3,7) 112.492 -DE/DX = 0.0 ! ! A7 A(1,5,6) 118.2469 -DE/DX = 0.0 ! ! A8 A(1,5,8) 117.9613 -DE/DX = 0.0 ! ! A9 A(6,5,8) 112.4919 -DE/DX = 0.0 ! ! A10 A(10,9,11) 117.6362 -DE/DX = 0.0 ! ! A11 A(10,9,13) 117.6366 -DE/DX = 0.0 ! ! A12 A(11,9,13) 119.9582 -DE/DX = 0.0 ! ! A13 A(9,11,12) 117.9614 -DE/DX = 0.0 ! ! A14 A(9,11,15) 118.247 -DE/DX = 0.0 ! ! A15 A(12,11,15) 112.4919 -DE/DX = 0.0 ! ! A16 A(9,13,14) 118.2471 -DE/DX = 0.0 ! ! A17 A(9,13,16) 117.9627 -DE/DX = 0.0 ! ! A18 A(14,13,16) 112.4919 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 163.5914 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) 22.6151 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -41.4322 -DE/DX = 0.0 ! ! D4 D(5,1,3,7) 177.5915 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -22.6194 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) -163.5932 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) -177.5958 -DE/DX = 0.0 ! ! D8 D(3,1,5,8) 41.4304 -DE/DX = 0.0 ! ! D9 D(10,9,11,12) -163.5933 -DE/DX = 0.0 ! ! D10 D(10,9,11,15) -22.6193 -DE/DX = 0.0 ! ! D11 D(13,9,11,12) 41.4303 -DE/DX = 0.0 ! ! D12 D(13,9,11,15) -177.5957 -DE/DX = 0.0 ! ! D13 D(10,9,13,14) 22.6152 -DE/DX = 0.0 ! ! D14 D(10,9,13,16) 163.5912 -DE/DX = 0.0 ! ! D15 D(11,9,13,14) 177.5915 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 16 minutes 54.0 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 17 14:09:54 2009.