Entering Link 1 = C:\G09W\l1.exe PID= 1252. 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-Feb-2010 ****************************************** %chk=C:\Documents and Settings\rs307\My Documents\Module 3\Cope tutorial\chair_T Sopt_freq_d.chk --------------------------------------------- # freq hf/3-21g geom=connectivity opt=noeigen --------------------------------------------- 1/11=1,18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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=1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.41266 -0.00005 0.27769 H 1.80428 -0.00007 1.27974 C 0.97722 1.20607 -0.25677 H 1.30067 2.12567 0.19878 H 0.82302 1.27797 -1.31747 C 0.97713 -1.20607 -0.25682 H 1.30052 -2.12574 0.19862 H 0.82278 -1.27787 -1.31751 C -1.41266 -0.00001 -0.27769 H -1.80428 -0.00002 -1.27974 C -0.97717 -1.20604 0.25682 H -1.30058 -2.12571 -0.19863 H -0.82283 -1.27785 1.31751 C -0.97718 1.2061 0.25677 H -1.30061 2.1257 -0.19879 H -0.82298 1.278 1.31747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 estimate D2E/DX2 ! ! R2 R(1,3) 1.3892 estimate D2E/DX2 ! ! R3 R(1,6) 1.3892 estimate D2E/DX2 ! ! R4 R(3,4) 1.076 estimate D2E/DX2 ! ! R5 R(3,5) 1.0743 estimate D2E/DX2 ! ! R6 R(3,14) 2.0207 estimate D2E/DX2 ! ! R7 R(3,15) 2.4572 estimate D2E/DX2 ! ! R8 R(3,16) 2.3925 estimate D2E/DX2 ! ! R9 R(4,14) 2.4572 estimate D2E/DX2 ! ! R10 R(5,14) 2.3925 estimate D2E/DX2 ! ! R11 R(6,7) 1.076 estimate D2E/DX2 ! ! R12 R(6,8) 1.0743 estimate D2E/DX2 ! ! R13 R(6,11) 2.0207 estimate D2E/DX2 ! ! R14 R(6,12) 2.4571 estimate D2E/DX2 ! ! R15 R(6,13) 2.3924 estimate D2E/DX2 ! ! R16 R(7,11) 2.4571 estimate D2E/DX2 ! ! R17 R(8,11) 2.3924 estimate D2E/DX2 ! ! R18 R(9,10) 1.0759 estimate D2E/DX2 ! ! R19 R(9,11) 1.3892 estimate D2E/DX2 ! ! R20 R(9,14) 1.3892 estimate D2E/DX2 ! ! R21 R(11,12) 1.076 estimate D2E/DX2 ! ! R22 R(11,13) 1.0743 estimate D2E/DX2 ! ! R23 R(14,15) 1.076 estimate D2E/DX2 ! ! R24 R(14,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1925 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1951 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.4916 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.0047 estimate D2E/DX2 ! ! A5 A(1,3,5) 118.8794 estimate D2E/DX2 ! ! A6 A(4,3,5) 113.8268 estimate D2E/DX2 ! ! A7 A(1,6,7) 119.0071 estimate D2E/DX2 ! ! A8 A(1,6,8) 118.88 estimate D2E/DX2 ! ! A9 A(7,6,8) 113.8269 estimate D2E/DX2 ! ! A10 A(10,9,11) 118.195 estimate D2E/DX2 ! ! A11 A(10,9,14) 118.1924 estimate D2E/DX2 ! ! A12 A(11,9,14) 120.4919 estimate D2E/DX2 ! ! A13 A(9,11,12) 119.007 estimate D2E/DX2 ! ! A14 A(9,11,13) 118.8803 estimate D2E/DX2 ! ! A15 A(12,11,13) 113.8267 estimate D2E/DX2 ! ! A16 A(9,14,15) 119.0045 estimate D2E/DX2 ! ! A17 A(9,14,16) 118.8794 estimate D2E/DX2 ! ! A18 A(15,14,16) 113.8267 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 18.0696 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 164.5088 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 177.7461 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -35.8147 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -18.0732 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -164.5182 estimate D2E/DX2 ! ! D7 D(3,1,6,7) -177.7492 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 35.8057 estimate D2E/DX2 ! ! D9 D(10,9,11,12) -18.0729 estimate D2E/DX2 ! ! D10 D(10,9,11,13) -164.5178 estimate D2E/DX2 ! ! D11 D(14,9,11,12) -177.7491 estimate D2E/DX2 ! ! D12 D(14,9,11,13) 35.806 estimate D2E/DX2 ! ! D13 D(10,9,14,15) 18.0695 estimate D2E/DX2 ! ! D14 D(10,9,14,16) 164.5085 estimate D2E/DX2 ! ! D15 D(11,9,14,15) 177.7463 estimate D2E/DX2 ! ! D16 D(11,9,14,16) -35.8148 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 1.412660 -0.000054 0.277693 2 1 0 1.804281 -0.000075 1.279739 3 6 0 0.977220 1.206066 -0.256774 4 1 0 1.300672 2.125666 0.198784 5 1 0 0.823018 1.277972 -1.317473 6 6 0 0.977130 -1.206066 -0.256824 7 1 0 1.300519 -2.125745 0.198620 8 1 0 0.822780 -1.277868 -1.317505 9 6 0 -1.412656 -0.000013 -0.277692 10 1 0 -1.804277 -0.000022 -1.279738 11 6 0 -0.977167 -1.206040 0.256824 12 1 0 -1.300584 -2.125705 -0.198626 13 1 0 -0.822825 -1.277855 1.317506 14 6 0 -0.977184 1.206095 0.256774 15 1 0 -1.300611 2.125702 -0.198787 16 1 0 -0.822984 1.278000 1.317474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389240 2.121245 0.000000 4 H 2.130130 2.437388 1.076020 0.000000 5 H 2.127342 3.056435 1.074259 1.801603 0.000000 6 C 1.389194 2.121231 2.412133 3.378269 2.705398 7 H 2.130115 2.437431 3.378294 4.251411 3.756572 8 H 2.127304 3.056432 2.705352 3.756535 2.555840 9 C 2.879386 3.574112 2.677045 3.479611 2.777163 10 H 3.574112 4.424095 3.199661 4.042930 2.921879 11 C 2.676959 3.199556 3.146691 4.036358 3.448100 12 H 3.479506 4.042778 4.036394 4.999863 4.164916 13 H 2.776937 2.921615 3.447953 4.164701 4.022955 14 C 2.677048 3.199664 2.020748 2.457152 2.392519 15 H 3.479613 4.042935 2.457154 2.631489 2.545566 16 H 2.777169 2.921886 2.392522 2.545568 3.106810 6 7 8 9 10 6 C 0.000000 7 H 1.076019 0.000000 8 H 1.074255 1.801601 0.000000 9 C 2.676953 3.479501 2.776923 0.000000 10 H 3.199551 4.042771 2.921600 1.075855 0.000000 11 C 2.020671 2.457051 2.392379 1.389193 2.121229 12 H 2.457052 2.631263 2.545465 2.130112 2.437424 13 H 2.392385 2.545469 3.106654 2.127307 3.056433 14 C 3.146688 4.036393 3.447941 1.389240 2.121243 15 H 4.036354 4.999861 4.164686 2.130128 2.437384 16 H 3.448102 4.164922 4.022948 2.127342 3.056434 11 12 13 14 15 11 C 0.000000 12 H 1.076019 0.000000 13 H 1.074256 1.801599 0.000000 14 C 2.412135 3.378294 2.705362 0.000000 15 H 3.378269 4.251407 3.756544 1.076019 0.000000 16 H 2.705403 3.756577 2.555855 1.074259 1.801603 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 1.412660 -0.000054 0.277693 2 1 0 1.804281 -0.000075 1.279739 3 6 0 0.977220 1.206066 -0.256774 4 1 0 1.300672 2.125666 0.198784 5 1 0 0.823018 1.277972 -1.317473 6 6 0 0.977130 -1.206066 -0.256824 7 1 0 1.300519 -2.125745 0.198620 8 1 0 0.822780 -1.277868 -1.317505 9 6 0 -1.412656 -0.000013 -0.277692 10 1 0 -1.804277 -0.000022 -1.279738 11 6 0 -0.977167 -1.206040 0.256824 12 1 0 -1.300585 -2.125705 -0.198626 13 1 0 -0.822825 -1.277855 1.317506 14 6 0 -0.977184 1.206095 0.256774 15 1 0 -1.300611 2.125702 -0.198787 16 1 0 -0.822984 1.278000 1.317474 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911897 4.0329369 2.4715668 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7571339121 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 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) 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=4687201. SCF Done: E(RHF) = -231.619322390 A.U. after 11 cycles Convg = 0.3129D-08 -V/T = 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03229 -0.95519 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57224 -0.52885 -0.50794 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33703 -0.28112 Alpha virt. eigenvalues -- 0.14419 0.20670 0.28001 0.28797 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34104 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41871 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88005 0.88847 0.89369 Alpha virt. eigenvalues -- 0.93597 0.97943 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09163 1.12126 1.14686 1.20028 Alpha virt. eigenvalues -- 1.26120 1.28954 1.29573 1.31545 1.33175 Alpha virt. eigenvalues -- 1.34290 1.38372 1.40629 1.41954 1.43374 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61262 1.62747 1.67699 Alpha virt. eigenvalues -- 1.77718 1.95827 2.00052 2.28250 2.30793 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303676 0.407697 0.438440 -0.044494 -0.049728 0.438440 2 H 0.407697 0.468710 -0.042370 -0.002378 0.002273 -0.042372 3 C 0.438440 -0.042370 5.373053 0.387642 0.397083 -0.112913 4 H -0.044494 -0.002378 0.387642 0.471787 -0.024066 0.003388 5 H -0.049728 0.002273 0.397083 -0.024066 0.474368 0.000555 6 C 0.438440 -0.042372 -0.112913 0.003388 0.000555 5.373138 7 H -0.044493 -0.002378 0.003388 -0.000062 -0.000042 0.387645 8 H -0.049729 0.002274 0.000555 -0.000042 0.001855 0.397089 9 C -0.052595 0.000010 -0.055755 0.001082 -0.006379 -0.055773 10 H 0.000010 0.000004 0.000217 -0.000016 0.000397 0.000216 11 C -0.055772 0.000216 -0.018473 0.000187 0.000460 0.093319 12 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010561 13 H -0.006382 0.000398 0.000461 -0.000011 -0.000005 -0.020990 14 C -0.055755 0.000217 0.093359 -0.010558 -0.020981 -0.018473 15 H 0.001082 -0.000016 -0.010558 -0.000292 -0.000562 0.000187 16 H -0.006378 0.000397 -0.020981 -0.000562 0.000958 0.000460 7 8 9 10 11 12 1 C -0.044493 -0.049729 -0.052595 0.000010 -0.055772 0.001082 2 H -0.002378 0.002274 0.000010 0.000004 0.000216 -0.000016 3 C 0.003388 0.000555 -0.055755 0.000217 -0.018473 0.000187 4 H -0.000062 -0.000042 0.001082 -0.000016 0.000187 0.000000 5 H -0.000042 0.001855 -0.006379 0.000397 0.000460 -0.000011 6 C 0.387645 0.397089 -0.055773 0.000216 0.093319 -0.010561 7 H 0.471775 -0.024064 0.001082 -0.000016 -0.010561 -0.000292 8 H -0.024064 0.474363 -0.006382 0.000398 -0.020990 -0.000563 9 C 0.001082 -0.006382 5.303676 0.407697 0.438440 -0.044493 10 H -0.000016 0.000398 0.407697 0.468710 -0.042373 -0.002378 11 C -0.010561 -0.020990 0.438440 -0.042373 5.373138 0.387645 12 H -0.000292 -0.000563 -0.044493 -0.002378 0.387645 0.471776 13 H -0.000563 0.000958 -0.049729 0.002274 0.397089 -0.024064 14 C 0.000187 0.000461 0.438440 -0.042371 -0.112912 0.003388 15 H 0.000000 -0.000011 -0.044495 -0.002378 0.003388 -0.000062 16 H -0.000011 -0.000005 -0.049728 0.002273 0.000555 -0.000042 13 14 15 16 1 C -0.006382 -0.055755 0.001082 -0.006378 2 H 0.000398 0.000217 -0.000016 0.000397 3 C 0.000461 0.093359 -0.010558 -0.020981 4 H -0.000011 -0.010558 -0.000292 -0.000562 5 H -0.000005 -0.020981 -0.000562 0.000958 6 C -0.020990 -0.018473 0.000187 0.000460 7 H -0.000563 0.000187 0.000000 -0.000011 8 H 0.000958 0.000461 -0.000011 -0.000005 9 C -0.049729 0.438440 -0.044495 -0.049728 10 H 0.002274 -0.042371 -0.002378 0.002273 11 C 0.397089 -0.112912 0.003388 0.000555 12 H -0.024064 0.003388 -0.000062 -0.000042 13 H 0.474363 0.000555 -0.000042 0.001855 14 C 0.000555 5.373054 0.387642 0.397083 15 H -0.000042 0.387642 0.471788 -0.024066 16 H 0.001855 0.397083 -0.024066 0.474368 Mulliken atomic charges: 1 1 C -0.225100 2 H 0.207336 3 C -0.433335 4 H 0.218395 5 H 0.223823 6 C -0.433356 7 H 0.218404 8 H 0.223834 9 C -0.225099 10 H 0.207336 11 C -0.433357 12 H 0.218404 13 H 0.223833 14 C -0.433336 15 H 0.218395 16 H 0.223823 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017764 3 C 0.008883 6 C 0.008882 9 C -0.017763 11 C 0.008881 14 C 0.008882 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.9013 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3775 YY= -35.6436 ZZ= -36.8745 XY= 0.0001 XZ= 2.0259 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4123 YY= 3.3216 ZZ= 2.0907 XY= 0.0001 XZ= 2.0259 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0014 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0007 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0004 YYZ= 0.0000 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7209 YYYY= -308.1913 ZZZZ= -86.4994 XXXY= 0.0009 XXXZ= 13.2388 YYYX= 0.0003 YYYZ= -0.0002 ZZZX= 2.6559 ZZZY= -0.0001 XXYY= -111.4995 XXZZ= -73.4721 YYZZ= -68.8177 XXYZ= -0.0001 YYXZ= 4.0287 ZZXY= 0.0000 N-N= 2.317571339121D+02 E-N=-1.001855060338D+03 KE= 2.312267168783D+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 -0.000054533 0.000031303 0.000003340 2 1 0.000003978 -0.000002168 -0.000007729 3 6 -0.000017372 0.000063223 0.000033013 4 1 0.000005997 -0.000011088 -0.000031249 5 1 0.000002069 -0.000000263 0.000018801 6 6 -0.000015304 -0.000092315 0.000014273 7 1 0.000007767 0.000012136 -0.000030289 8 1 0.000010486 -0.000001023 0.000015226 9 6 0.000053196 0.000031320 -0.000003792 10 1 -0.000003772 -0.000002137 0.000007816 11 6 0.000015501 -0.000092715 -0.000013811 12 1 -0.000007613 0.000012098 0.000030189 13 1 -0.000010106 -0.000000442 -0.000015570 14 6 0.000017332 0.000063302 -0.000032599 15 1 -0.000005847 -0.000010832 0.000031141 16 1 -0.000001781 -0.000000399 -0.000018759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092715 RMS 0.000029789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075976 RMS 0.000025789 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 --- 0.02195 0.02227 0.02227 0.02228 0.02290 Eigenvalues --- 0.02346 0.02348 0.02350 0.02459 0.02460 Eigenvalues --- 0.02711 0.02792 0.02858 0.03103 0.04664 Eigenvalues --- 0.05239 0.14036 0.14558 0.15471 0.15553 Eigenvalues --- 0.15719 0.15804 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18079 0.21818 0.33034 0.33657 Eigenvalues --- 0.34777 0.35100 0.36481 0.36500 0.36500 Eigenvalues --- 0.36663 0.36665 0.36666 0.44656 0.47381 Eigenvalues --- 0.47455 0.474561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.34985325D-07 EMin= 2.19460734D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045439 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R2 2.62528 0.00003 0.00000 0.00007 0.00007 2.62535 R3 2.62520 0.00007 0.00000 0.00014 0.00014 2.62533 R4 2.03338 -0.00002 0.00000 -0.00006 -0.00006 2.03332 R5 2.03005 -0.00002 0.00000 -0.00005 -0.00005 2.03000 R6 3.81866 -0.00003 0.00000 -0.00059 -0.00059 3.81807 R7 4.64335 0.00000 0.00000 0.00020 0.00020 4.64354 R8 4.52121 0.00000 0.00000 0.00002 0.00002 4.52124 R9 4.64335 0.00000 0.00000 0.00019 0.00019 4.64353 R10 4.52121 0.00000 0.00000 0.00004 0.00004 4.52125 R11 2.03338 -0.00002 0.00000 -0.00007 -0.00007 2.03331 R12 2.03005 -0.00002 0.00000 -0.00005 -0.00005 2.03000 R13 3.81852 -0.00003 0.00000 -0.00047 -0.00047 3.81805 R14 4.64316 0.00000 0.00000 0.00035 0.00035 4.64350 R15 4.52095 0.00000 0.00000 0.00017 0.00017 4.52113 R16 4.64315 0.00000 0.00000 0.00036 0.00036 4.64351 R17 4.52094 0.00000 0.00000 0.00020 0.00020 4.52114 R18 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R19 2.62519 0.00007 0.00000 0.00014 0.00014 2.62533 R20 2.62528 0.00003 0.00000 0.00007 0.00007 2.62535 R21 2.03338 -0.00002 0.00000 -0.00007 -0.00007 2.03331 R22 2.03005 -0.00002 0.00000 -0.00005 -0.00005 2.03000 R23 2.03338 -0.00002 0.00000 -0.00006 -0.00006 2.03332 R24 2.03005 -0.00002 0.00000 -0.00005 -0.00005 2.03000 A1 2.06285 -0.00003 0.00000 -0.00003 -0.00003 2.06282 A2 2.06289 -0.00003 0.00000 -0.00004 -0.00004 2.06285 A3 2.10298 0.00008 0.00000 0.00039 0.00039 2.10337 A4 2.07702 0.00001 0.00000 0.00006 0.00006 2.07708 A5 2.07484 -0.00001 0.00000 -0.00009 -0.00009 2.07474 A6 1.98665 -0.00001 0.00000 -0.00013 -0.00013 1.98652 A7 2.07707 0.00001 0.00000 0.00004 0.00004 2.07710 A8 2.07485 -0.00001 0.00000 -0.00011 -0.00011 2.07474 A9 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A10 2.06289 -0.00003 0.00000 -0.00004 -0.00004 2.06285 A11 2.06285 -0.00003 0.00000 -0.00002 -0.00002 2.06282 A12 2.10298 0.00007 0.00000 0.00039 0.00039 2.10337 A13 2.07706 0.00001 0.00000 0.00004 0.00004 2.07710 A14 2.07485 -0.00001 0.00000 -0.00012 -0.00012 2.07474 A15 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A16 2.07702 0.00001 0.00000 0.00006 0.00006 2.07708 A17 2.07484 -0.00001 0.00000 -0.00009 -0.00009 2.07474 A18 1.98665 -0.00001 0.00000 -0.00013 -0.00013 1.98652 D1 0.31537 0.00001 0.00000 0.00010 0.00010 0.31547 D2 2.87122 -0.00001 0.00000 -0.00024 -0.00024 2.87098 D3 3.10225 0.00003 0.00000 0.00110 0.00110 3.10335 D4 -0.62508 0.00002 0.00000 0.00076 0.00076 -0.62432 D5 -0.31544 0.00000 0.00000 0.00001 0.00001 -0.31543 D6 -2.87139 0.00002 0.00000 0.00045 0.00045 -2.87093 D7 -3.10231 -0.00003 0.00000 -0.00100 -0.00100 -3.10330 D8 0.62493 -0.00001 0.00000 -0.00055 -0.00055 0.62438 D9 -0.31543 0.00000 0.00000 0.00000 0.00000 -0.31543 D10 -2.87138 0.00002 0.00000 0.00045 0.00045 -2.87093 D11 -3.10231 -0.00003 0.00000 -0.00099 -0.00099 -3.10330 D12 0.62493 -0.00001 0.00000 -0.00055 -0.00055 0.62439 D13 0.31537 0.00001 0.00000 0.00009 0.00009 0.31546 D14 2.87122 -0.00001 0.00000 -0.00024 -0.00024 2.87098 D15 3.10226 0.00003 0.00000 0.00108 0.00108 3.10334 D16 -0.62509 0.00002 0.00000 0.00075 0.00075 -0.62433 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001333 0.001800 YES RMS Displacement 0.000454 0.001200 YES Predicted change in Energy=-1.675242D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0207 -DE/DX = 0.0 ! ! R7 R(3,15) 2.4572 -DE/DX = 0.0 ! ! R8 R(3,16) 2.3925 -DE/DX = 0.0 ! ! R9 R(4,14) 2.4572 -DE/DX = 0.0 ! ! R10 R(5,14) 2.3925 -DE/DX = 0.0 ! ! R11 R(6,7) 1.076 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R13 R(6,11) 2.0207 -DE/DX = 0.0 ! ! R14 R(6,12) 2.4571 -DE/DX = 0.0 ! ! R15 R(6,13) 2.3924 -DE/DX = 0.0 ! ! R16 R(7,11) 2.4571 -DE/DX = 0.0 ! ! R17 R(8,11) 2.3924 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R19 R(9,11) 1.3892 -DE/DX = 0.0001 ! ! R20 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R21 R(11,12) 1.076 -DE/DX = 0.0 ! ! R22 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R23 R(14,15) 1.076 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1925 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1951 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4916 -DE/DX = 0.0001 ! ! A4 A(1,3,4) 119.0047 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8794 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8268 -DE/DX = 0.0 ! ! A7 A(1,6,7) 119.0071 -DE/DX = 0.0 ! ! A8 A(1,6,8) 118.88 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8269 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.195 -DE/DX = 0.0 ! ! A11 A(10,9,14) 118.1924 -DE/DX = 0.0 ! ! A12 A(11,9,14) 120.4919 -DE/DX = 0.0001 ! ! A13 A(9,11,12) 119.007 -DE/DX = 0.0 ! ! A14 A(9,11,13) 118.8803 -DE/DX = 0.0 ! ! A15 A(12,11,13) 113.8267 -DE/DX = 0.0 ! ! A16 A(9,14,15) 119.0045 -DE/DX = 0.0 ! ! A17 A(9,14,16) 118.8794 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8267 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0696 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5088 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 177.7461 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -35.8147 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -18.0732 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -164.5182 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -177.7492 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 35.8057 -DE/DX = 0.0 ! ! D9 D(10,9,11,12) -18.0729 -DE/DX = 0.0 ! ! D10 D(10,9,11,13) -164.5178 -DE/DX = 0.0 ! ! D11 D(14,9,11,12) -177.7491 -DE/DX = 0.0 ! ! D12 D(14,9,11,13) 35.806 -DE/DX = 0.0 ! ! D13 D(10,9,14,15) 18.0695 -DE/DX = 0.0 ! ! D14 D(10,9,14,16) 164.5085 -DE/DX = 0.0 ! ! D15 D(11,9,14,15) 177.7463 -DE/DX = 0.0 ! ! D16 D(11,9,14,16) -35.8148 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412660 -0.000054 0.277693 2 1 0 1.804281 -0.000075 1.279739 3 6 0 0.977220 1.206066 -0.256774 4 1 0 1.300672 2.125666 0.198784 5 1 0 0.823018 1.277972 -1.317473 6 6 0 0.977130 -1.206066 -0.256824 7 1 0 1.300519 -2.125745 0.198620 8 1 0 0.822780 -1.277868 -1.317505 9 6 0 -1.412656 -0.000013 -0.277692 10 1 0 -1.804277 -0.000022 -1.279738 11 6 0 -0.977167 -1.206040 0.256824 12 1 0 -1.300584 -2.125705 -0.198626 13 1 0 -0.822825 -1.277855 1.317506 14 6 0 -0.977184 1.206095 0.256774 15 1 0 -1.300611 2.125702 -0.198787 16 1 0 -0.822984 1.278000 1.317474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389240 2.121245 0.000000 4 H 2.130130 2.437388 1.076020 0.000000 5 H 2.127342 3.056435 1.074259 1.801603 0.000000 6 C 1.389194 2.121231 2.412133 3.378269 2.705398 7 H 2.130115 2.437431 3.378294 4.251411 3.756572 8 H 2.127304 3.056432 2.705352 3.756535 2.555840 9 C 2.879386 3.574112 2.677045 3.479611 2.777163 10 H 3.574112 4.424095 3.199661 4.042930 2.921879 11 C 2.676959 3.199556 3.146691 4.036358 3.448100 12 H 3.479506 4.042778 4.036394 4.999863 4.164916 13 H 2.776937 2.921615 3.447953 4.164701 4.022955 14 C 2.677048 3.199664 2.020748 2.457152 2.392519 15 H 3.479613 4.042935 2.457154 2.631489 2.545566 16 H 2.777169 2.921886 2.392522 2.545568 3.106810 6 7 8 9 10 6 C 0.000000 7 H 1.076019 0.000000 8 H 1.074255 1.801601 0.000000 9 C 2.676953 3.479501 2.776923 0.000000 10 H 3.199551 4.042771 2.921600 1.075855 0.000000 11 C 2.020671 2.457051 2.392379 1.389193 2.121229 12 H 2.457052 2.631263 2.545465 2.130112 2.437424 13 H 2.392385 2.545469 3.106654 2.127307 3.056433 14 C 3.146688 4.036393 3.447941 1.389240 2.121243 15 H 4.036354 4.999861 4.164686 2.130128 2.437384 16 H 3.448102 4.164922 4.022948 2.127342 3.056434 11 12 13 14 15 11 C 0.000000 12 H 1.076019 0.000000 13 H 1.074256 1.801599 0.000000 14 C 2.412135 3.378294 2.705362 0.000000 15 H 3.378269 4.251407 3.756544 1.076019 0.000000 16 H 2.705403 3.756577 2.555855 1.074259 1.801603 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 1.412660 -0.000054 0.277693 2 1 0 1.804281 -0.000075 1.279739 3 6 0 0.977220 1.206066 -0.256774 4 1 0 1.300672 2.125666 0.198784 5 1 0 0.823018 1.277972 -1.317473 6 6 0 0.977130 -1.206066 -0.256824 7 1 0 1.300519 -2.125745 0.198620 8 1 0 0.822780 -1.277868 -1.317505 9 6 0 -1.412656 -0.000013 -0.277692 10 1 0 -1.804277 -0.000022 -1.279738 11 6 0 -0.977167 -1.206040 0.256824 12 1 0 -1.300585 -2.125705 -0.198626 13 1 0 -0.822825 -1.277855 1.317506 14 6 0 -0.977184 1.206095 0.256774 15 1 0 -1.300611 2.125702 -0.198787 16 1 0 -0.822984 1.278000 1.317474 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911897 4.0329369 2.4715668 1|1|UNPC-CH-LAPTOP-15|FOpt|RHF|3-21G|C6H10|RS307|17-Feb-2010|0||# freq hf/3-21g geom=connectivity opt=noeigen||Title Card Required||0,1|C,1. 41265957,-0.00005421,0.27769285|H,1.80428072,-0.0000749,1.27973925|C,0 .97721969,1.2060662,-0.25677392|H,1.30067168,2.12566622,0.19878402|H,0 .82301807,1.27797238,-1.31747338|C,0.97713004,-1.20606638,-0.25682386| H,1.30051873,-2.1257448,0.19861989|H,0.82277964,-1.27786778,-1.3175051 1|C,-1.41265624,-0.000013,-0.2776915|H,-1.80427724,-0.000022,-1.279738 32|C,-0.97716737,-1.20603972,0.25682356|H,-1.30058449,-2.12570515,-0.1 9862645|H,-0.82282538,-1.27785489,1.31750559|C,-0.97718356,1.20609517, 0.2567741|H,-1.30061098,2.12570216,-0.19878665|H,-0.82298356,1.2780004 3,1.31747381||Version=IA32W-G09RevA.02|State=1-A|HF=-231.6193224|RMSD= 3.129e-009|RMSF=2.979e-005|Dipole=-0.0000044,-0.0000448,-0.0000006|Qua drupole=-4.0239363,2.469546,1.5543902,0.0000991,1.5062085,-0.0000261|P G=C01 [X(C6H10)]||@ A politician is a person who can make waves and then make you think he's the only one who can save the ship. -- Ivern Ball Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 17 16:17:06 2010. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: C:\Documents and Settings\rs307\My Documents\Module 3\Cope tutorial\chair_TSopt_freq_d.chk Charge = 0 Multiplicity = 1 C,0,1.41265957,-0.00005421,0.27769285 H,0,1.80428072,-0.0000749,1.27973925 C,0,0.97721969,1.2060662,-0.25677392 H,0,1.30067168,2.12566622,0.19878402 H,0,0.82301807,1.27797238,-1.31747338 C,0,0.97713004,-1.20606638,-0.25682386 H,0,1.30051873,-2.1257448,0.19861989 H,0,0.82277964,-1.27786778,-1.31750511 C,0,-1.41265624,-0.000013,-0.2776915 H,0,-1.80427724,-0.000022,-1.27973832 C,0,-0.97716737,-1.20603972,0.25682356 H,0,-1.30058449,-2.12570515,-0.19862645 H,0,-0.82282538,-1.27785489,1.31750559 C,0,-0.97718356,1.20609517,0.2567741 H,0,-1.30061098,2.12570216,-0.19878665 H,0,-0.82298356,1.27800043,1.31747381 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0207 calculate D2E/DX2 analytically ! ! R7 R(3,15) 2.4572 calculate D2E/DX2 analytically ! ! R8 R(3,16) 2.3925 calculate D2E/DX2 analytically ! ! R9 R(4,14) 2.4572 calculate D2E/DX2 analytically ! ! R10 R(5,14) 2.3925 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0743 calculate D2E/DX2 analytically ! ! R13 R(6,11) 2.0207 calculate D2E/DX2 analytically ! ! R14 R(6,12) 2.4571 calculate D2E/DX2 analytically ! ! R15 R(6,13) 2.3924 calculate D2E/DX2 analytically ! ! R16 R(7,11) 2.4571 calculate D2E/DX2 analytically ! ! R17 R(8,11) 2.3924 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R19 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R20 R(9,14) 1.3892 calculate D2E/DX2 analytically ! ! R21 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R22 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1925 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1951 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4916 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0047 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8794 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.8268 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 119.0071 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 118.88 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8269 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 118.195 calculate D2E/DX2 analytically ! ! A11 A(10,9,14) 118.1924 calculate D2E/DX2 analytically ! ! A12 A(11,9,14) 120.4919 calculate D2E/DX2 analytically ! ! A13 A(9,11,12) 119.007 calculate D2E/DX2 analytically ! ! A14 A(9,11,13) 118.8803 calculate D2E/DX2 analytically ! ! A15 A(12,11,13) 113.8267 calculate D2E/DX2 analytically ! ! A16 A(9,14,15) 119.0045 calculate D2E/DX2 analytically ! ! A17 A(9,14,16) 118.8794 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8267 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0696 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.5088 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 177.7461 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -35.8147 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -18.0732 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -164.5182 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -177.7492 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 35.8057 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,12) -18.0729 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,13) -164.5178 calculate D2E/DX2 analytically ! ! D11 D(14,9,11,12) -177.7491 calculate D2E/DX2 analytically ! ! D12 D(14,9,11,13) 35.806 calculate D2E/DX2 analytically ! ! D13 D(10,9,14,15) 18.0695 calculate D2E/DX2 analytically ! ! D14 D(10,9,14,16) 164.5085 calculate D2E/DX2 analytically ! ! D15 D(11,9,14,15) 177.7463 calculate D2E/DX2 analytically ! ! D16 D(11,9,14,16) -35.8148 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 1.412660 -0.000054 0.277693 2 1 0 1.804281 -0.000075 1.279739 3 6 0 0.977220 1.206066 -0.256774 4 1 0 1.300672 2.125666 0.198784 5 1 0 0.823018 1.277972 -1.317473 6 6 0 0.977130 -1.206066 -0.256824 7 1 0 1.300519 -2.125745 0.198620 8 1 0 0.822780 -1.277868 -1.317505 9 6 0 -1.412656 -0.000013 -0.277692 10 1 0 -1.804277 -0.000022 -1.279738 11 6 0 -0.977167 -1.206040 0.256824 12 1 0 -1.300584 -2.125705 -0.198626 13 1 0 -0.822825 -1.277855 1.317506 14 6 0 -0.977184 1.206095 0.256774 15 1 0 -1.300611 2.125702 -0.198787 16 1 0 -0.822984 1.278000 1.317474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389240 2.121245 0.000000 4 H 2.130130 2.437388 1.076020 0.000000 5 H 2.127342 3.056435 1.074259 1.801603 0.000000 6 C 1.389194 2.121231 2.412133 3.378269 2.705398 7 H 2.130115 2.437431 3.378294 4.251411 3.756572 8 H 2.127304 3.056432 2.705352 3.756535 2.555840 9 C 2.879386 3.574112 2.677045 3.479611 2.777163 10 H 3.574112 4.424095 3.199661 4.042930 2.921879 11 C 2.676959 3.199556 3.146691 4.036358 3.448100 12 H 3.479506 4.042778 4.036394 4.999863 4.164916 13 H 2.776937 2.921615 3.447953 4.164701 4.022955 14 C 2.677048 3.199664 2.020748 2.457152 2.392519 15 H 3.479613 4.042935 2.457154 2.631489 2.545566 16 H 2.777169 2.921886 2.392522 2.545568 3.106810 6 7 8 9 10 6 C 0.000000 7 H 1.076019 0.000000 8 H 1.074255 1.801601 0.000000 9 C 2.676953 3.479501 2.776923 0.000000 10 H 3.199551 4.042771 2.921600 1.075855 0.000000 11 C 2.020671 2.457051 2.392379 1.389193 2.121229 12 H 2.457052 2.631263 2.545465 2.130112 2.437424 13 H 2.392385 2.545469 3.106654 2.127307 3.056433 14 C 3.146688 4.036393 3.447941 1.389240 2.121243 15 H 4.036354 4.999861 4.164686 2.130128 2.437384 16 H 3.448102 4.164922 4.022948 2.127342 3.056434 11 12 13 14 15 11 C 0.000000 12 H 1.076019 0.000000 13 H 1.074256 1.801599 0.000000 14 C 2.412135 3.378294 2.705362 0.000000 15 H 3.378269 4.251407 3.756544 1.076019 0.000000 16 H 2.705403 3.756577 2.555855 1.074259 1.801603 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 1.412660 -0.000054 0.277693 2 1 0 1.804281 -0.000075 1.279739 3 6 0 0.977220 1.206066 -0.256774 4 1 0 1.300672 2.125666 0.198784 5 1 0 0.823018 1.277972 -1.317473 6 6 0 0.977130 -1.206066 -0.256824 7 1 0 1.300519 -2.125745 0.198620 8 1 0 0.822780 -1.277868 -1.317505 9 6 0 -1.412656 -0.000013 -0.277692 10 1 0 -1.804277 -0.000022 -1.279738 11 6 0 -0.977167 -1.206040 0.256824 12 1 0 -1.300585 -2.125705 -0.198626 13 1 0 -0.822825 -1.277855 1.317506 14 6 0 -0.977184 1.206095 0.256774 15 1 0 -1.300611 2.125702 -0.198787 16 1 0 -0.822984 1.278000 1.317474 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911897 4.0329369 2.4715668 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7571339121 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: C:\Documents and Settings\rs307\My Documents\Module 3\Cope tutorial\chair_TSopt_freq_d.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) 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=4687201. SCF Done: E(RHF) = -231.619322390 A.U. after 1 cycles Convg = 0.3315D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.51D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.16D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.04D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.06D-12 6.84D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.50D-13 1.33D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.20D-14 4.52D-08. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 9.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. Inverted reduced A of dimension 302 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03229 -0.95519 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57224 -0.52885 -0.50794 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33703 -0.28112 Alpha virt. eigenvalues -- 0.14419 0.20670 0.28001 0.28797 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34104 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41871 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88005 0.88847 0.89369 Alpha virt. eigenvalues -- 0.93597 0.97943 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09163 1.12126 1.14686 1.20028 Alpha virt. eigenvalues -- 1.26120 1.28954 1.29573 1.31545 1.33175 Alpha virt. eigenvalues -- 1.34290 1.38372 1.40629 1.41954 1.43374 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61262 1.62747 1.67699 Alpha virt. eigenvalues -- 1.77718 1.95827 2.00052 2.28250 2.30793 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303676 0.407697 0.438440 -0.044494 -0.049728 0.438440 2 H 0.407697 0.468710 -0.042370 -0.002378 0.002273 -0.042372 3 C 0.438440 -0.042370 5.373053 0.387642 0.397083 -0.112913 4 H -0.044494 -0.002378 0.387642 0.471787 -0.024066 0.003388 5 H -0.049728 0.002273 0.397083 -0.024066 0.474368 0.000555 6 C 0.438440 -0.042372 -0.112913 0.003388 0.000555 5.373138 7 H -0.044493 -0.002378 0.003388 -0.000062 -0.000042 0.387645 8 H -0.049729 0.002274 0.000555 -0.000042 0.001855 0.397089 9 C -0.052595 0.000010 -0.055755 0.001082 -0.006379 -0.055773 10 H 0.000010 0.000004 0.000217 -0.000016 0.000397 0.000216 11 C -0.055772 0.000216 -0.018473 0.000187 0.000460 0.093319 12 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010561 13 H -0.006382 0.000398 0.000461 -0.000011 -0.000005 -0.020990 14 C -0.055755 0.000217 0.093359 -0.010558 -0.020981 -0.018473 15 H 0.001082 -0.000016 -0.010558 -0.000292 -0.000562 0.000187 16 H -0.006378 0.000397 -0.020981 -0.000562 0.000958 0.000460 7 8 9 10 11 12 1 C -0.044493 -0.049729 -0.052595 0.000010 -0.055772 0.001082 2 H -0.002378 0.002274 0.000010 0.000004 0.000216 -0.000016 3 C 0.003388 0.000555 -0.055755 0.000217 -0.018473 0.000187 4 H -0.000062 -0.000042 0.001082 -0.000016 0.000187 0.000000 5 H -0.000042 0.001855 -0.006379 0.000397 0.000460 -0.000011 6 C 0.387645 0.397089 -0.055773 0.000216 0.093319 -0.010561 7 H 0.471775 -0.024064 0.001082 -0.000016 -0.010561 -0.000292 8 H -0.024064 0.474363 -0.006382 0.000398 -0.020990 -0.000563 9 C 0.001082 -0.006382 5.303676 0.407697 0.438440 -0.044493 10 H -0.000016 0.000398 0.407697 0.468710 -0.042373 -0.002378 11 C -0.010561 -0.020990 0.438440 -0.042373 5.373138 0.387645 12 H -0.000292 -0.000563 -0.044493 -0.002378 0.387645 0.471776 13 H -0.000563 0.000958 -0.049729 0.002274 0.397089 -0.024064 14 C 0.000187 0.000461 0.438440 -0.042371 -0.112912 0.003388 15 H 0.000000 -0.000011 -0.044495 -0.002378 0.003388 -0.000062 16 H -0.000011 -0.000005 -0.049728 0.002273 0.000555 -0.000042 13 14 15 16 1 C -0.006382 -0.055755 0.001082 -0.006378 2 H 0.000398 0.000217 -0.000016 0.000397 3 C 0.000461 0.093359 -0.010558 -0.020981 4 H -0.000011 -0.010558 -0.000292 -0.000562 5 H -0.000005 -0.020981 -0.000562 0.000958 6 C -0.020990 -0.018473 0.000187 0.000460 7 H -0.000563 0.000187 0.000000 -0.000011 8 H 0.000958 0.000461 -0.000011 -0.000005 9 C -0.049729 0.438440 -0.044495 -0.049728 10 H 0.002274 -0.042371 -0.002378 0.002273 11 C 0.397089 -0.112912 0.003388 0.000555 12 H -0.024064 0.003388 -0.000062 -0.000042 13 H 0.474363 0.000555 -0.000042 0.001855 14 C 0.000555 5.373054 0.387642 0.397083 15 H -0.000042 0.387642 0.471788 -0.024066 16 H 0.001855 0.397083 -0.024066 0.474368 Mulliken atomic charges: 1 1 C -0.225100 2 H 0.207336 3 C -0.433335 4 H 0.218395 5 H 0.223823 6 C -0.433356 7 H 0.218404 8 H 0.223834 9 C -0.225099 10 H 0.207336 11 C -0.433357 12 H 0.218404 13 H 0.223833 14 C -0.433336 15 H 0.218395 16 H 0.223823 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017764 3 C 0.008883 6 C 0.008882 9 C -0.017763 11 C 0.008881 14 C 0.008882 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212341 2 H 0.027470 3 C 0.084163 4 H 0.017966 5 H -0.009694 6 C 0.084145 7 H 0.017979 8 H -0.009687 9 C -0.212338 10 H 0.027469 11 C 0.084144 12 H 0.017979 13 H -0.009686 14 C 0.084160 15 H 0.017965 16 H -0.009694 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.184871 2 H 0.000000 3 C 0.092434 4 H 0.000000 5 H 0.000000 6 C 0.092438 7 H 0.000000 8 H 0.000000 9 C -0.184869 10 H 0.000000 11 C 0.092436 12 H 0.000000 13 H 0.000000 14 C 0.092432 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9013 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3775 YY= -35.6436 ZZ= -36.8745 XY= 0.0001 XZ= 2.0259 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4123 YY= 3.3216 ZZ= 2.0907 XY= 0.0001 XZ= 2.0259 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0014 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0007 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0004 YYZ= 0.0000 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7209 YYYY= -308.1913 ZZZZ= -86.4994 XXXY= 0.0009 XXXZ= 13.2388 YYYX= 0.0003 YYYZ= -0.0002 ZZZX= 2.6559 ZZZY= -0.0001 XXYY= -111.4995 XXZZ= -73.4721 YYZZ= -68.8177 XXYZ= -0.0001 YYXZ= 4.0287 ZZXY= 0.0000 N-N= 2.317571339121D+02 E-N=-1.001855060369D+03 KE= 2.312267168929D+02 Exact polarizability: 64.161 0.000 70.940 5.797 0.000 49.768 Approx polarizability: 63.867 0.000 69.192 7.395 0.000 45.881 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 --- -817.7588 -4.0597 -2.8356 0.0000 0.0006 0.0008 Low frequencies --- 5.8153 209.5283 395.8823 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0399567 2.5556458 0.4524089 Diagonal vibrational hyperpolarizability: -0.0002087 0.0087923 -0.0001031 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 -- -817.7588 209.5283 395.8823 Red. masses -- 9.8866 2.2194 6.7644 Frc consts -- 3.8954 0.0574 0.6246 IR Inten -- 5.8466 1.5766 0.0000 Raman Activ -- 0.0000 0.0000 16.9376 Depolar (P) -- 0.3000 0.7465 0.3828 Depolar (U) -- 0.4615 0.8548 0.5537 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 2 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 3 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 4 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 5 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 9 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 10 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 11 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 12 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.25 -0.01 0.02 13 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 14 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 15 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 16 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 4 5 6 A A A Frequencies -- 419.1698 422.1395 497.1999 Red. masses -- 4.3761 1.9983 1.8041 Frc consts -- 0.4530 0.2098 0.2628 IR Inten -- 0.0000 6.3691 0.0000 Raman Activ -- 17.2309 0.0001 3.8806 Depolar (P) -- 0.7500 0.7499 0.5429 Depolar (U) -- 0.8571 0.8571 0.7037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 3 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 5 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 6 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 8 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 11 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 13 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 14 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 16 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.1350 574.6902 876.2684 Red. masses -- 1.5780 2.6379 1.6027 Frc consts -- 0.2593 0.5133 0.7251 IR Inten -- 1.2872 0.0000 171.5942 Raman Activ -- 0.0000 36.1905 0.0000 Depolar (P) -- 0.7454 0.7495 0.7217 Depolar (U) -- 0.8541 0.8568 0.8384 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.05 0.22 0.00 0.02 0.15 0.00 -0.02 2 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 3 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 4 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.36 0.03 0.11 5 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.14 0.03 -0.03 6 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 -0.01 7 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 8 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 9 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 10 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 11 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 12 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 13 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 14 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 15 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 16 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 10 11 12 A A A Frequencies -- 876.7711 905.3134 909.7465 Red. masses -- 1.3912 1.1815 1.1447 Frc consts -- 0.6301 0.5705 0.5582 IR Inten -- 0.0000 30.1388 0.0001 Raman Activ -- 9.7584 0.0000 0.7396 Depolar (P) -- 0.7221 0.5441 0.7500 Depolar (U) -- 0.8386 0.7047 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 2 1 0.42 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 3 6 0.01 0.04 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 4 1 0.31 0.02 -0.16 -0.42 0.02 0.17 -0.21 -0.11 0.25 5 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 6 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 7 1 0.31 -0.02 -0.16 0.42 0.02 -0.17 0.21 -0.11 -0.25 8 1 -0.14 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 9 6 0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 10 1 -0.42 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 -0.04 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 12 1 -0.31 -0.02 0.16 -0.42 0.02 0.17 0.21 0.11 -0.26 13 1 0.14 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 14 6 -0.01 0.04 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 15 1 -0.31 0.02 0.16 0.42 0.02 -0.17 -0.21 0.11 0.25 16 1 0.14 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 13 14 15 A A A Frequencies -- 1019.1945 1087.3474 1097.2642 Red. masses -- 1.2971 1.9458 1.2728 Frc consts -- 0.7938 1.3554 0.9029 IR Inten -- 3.5003 0.0000 38.4784 Raman Activ -- 0.0000 36.3439 0.0000 Depolar (P) -- 0.2209 0.1283 0.7305 Depolar (U) -- 0.3619 0.2275 0.8443 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 -0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 3 6 0.00 0.01 0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 4 1 0.02 0.15 -0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 5 1 -0.24 -0.29 0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 6 6 0.00 0.01 -0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 7 1 -0.02 0.15 0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 8 1 0.24 -0.29 -0.10 -0.02 -0.09 0.01 0.24 -0.08 -0.05 9 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 -0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 11 6 0.00 0.01 0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 12 1 0.02 0.15 -0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 13 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 0.24 0.08 -0.05 14 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 15 1 -0.02 0.15 0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 16 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 16 17 18 A A A Frequencies -- 1107.5132 1135.4935 1137.3110 Red. masses -- 1.0524 1.7027 1.0261 Frc consts -- 0.7606 1.2935 0.7820 IR Inten -- 0.0001 4.2566 2.7711 Raman Activ -- 3.5534 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.0872 Depolar (U) -- 0.8571 0.8571 0.1604 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 3 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 4 1 0.26 -0.16 0.10 -0.31 0.26 -0.10 0.24 -0.12 0.06 5 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 6 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 7 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.10 -0.24 -0.12 -0.06 8 1 0.23 0.25 -0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 9 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 0.16 0.00 11 6 0.01 0.01 0.03 0.02 0.11 -0.02 -0.01 -0.01 0.01 12 1 -0.26 0.16 -0.10 -0.31 0.26 -0.10 0.24 -0.12 0.06 13 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 14 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 15 1 0.26 0.16 0.10 -0.31 -0.26 -0.10 -0.24 -0.12 -0.06 16 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 19 20 21 A A A Frequencies -- 1165.0250 1221.9505 1247.3415 Red. masses -- 1.2572 1.1709 1.2331 Frc consts -- 1.0054 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9493 12.5550 7.7241 Depolar (P) -- 0.6640 0.0857 0.7500 Depolar (U) -- 0.7981 0.1579 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 2 1 0.19 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 3 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 4 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 5 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 6 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 7 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 8 1 -0.16 0.00 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 10 1 -0.19 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 11 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 12 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 13 1 0.16 0.00 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 14 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 15 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 16 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 22 23 24 A A A Frequencies -- 1267.1078 1367.9031 1391.6110 Red. masses -- 1.3423 1.4593 1.8722 Frc consts -- 1.2698 1.6088 2.1362 IR Inten -- 6.2078 2.9318 0.0000 Raman Activ -- 0.0000 0.0000 23.8775 Depolar (P) -- 0.7499 0.3159 0.2105 Depolar (U) -- 0.8571 0.4801 0.3478 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 4 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 5 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 6 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 12 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 13 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 14 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 15 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 16 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.9092 1414.4681 1575.2753 Red. masses -- 1.3652 1.9617 1.4006 Frc consts -- 1.6035 2.3124 2.0478 IR Inten -- 0.0002 1.1762 4.9143 Raman Activ -- 26.1118 0.0038 0.0000 Depolar (P) -- 0.7500 0.7500 0.2358 Depolar (U) -- 0.8571 0.8571 0.3816 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 4 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 5 1 -0.08 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 6 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 7 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 0.07 0.19 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 12 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 13 1 0.07 -0.19 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 14 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 15 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 16 1 -0.08 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9777 1677.7417 1679.4864 Red. masses -- 1.2439 1.4327 1.2234 Frc consts -- 1.8902 2.3760 2.0331 IR Inten -- 0.0000 0.1986 11.5098 Raman Activ -- 18.3174 0.0005 0.0000 Depolar (P) -- 0.7500 0.7497 0.7475 Depolar (U) -- 0.8571 0.8569 0.8555 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 3 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 4 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 5 1 0.08 0.26 0.02 0.11 0.34 0.03 0.07 0.33 0.05 6 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 7 1 0.07 0.19 0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 8 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 9 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 12 1 0.07 -0.19 0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 13 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 0.07 0.33 0.05 14 6 0.00 0.00 0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 15 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 16 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.7311 1732.1125 3298.9775 Red. masses -- 1.2188 2.5188 1.0604 Frc consts -- 2.0284 4.4524 6.7995 IR Inten -- 0.0000 0.0000 18.9833 Raman Activ -- 18.7557 3.3452 0.0082 Depolar (P) -- 0.7470 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 2 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.10 0.00 -0.26 3 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 4 1 0.06 -0.15 0.33 0.03 -0.02 0.22 0.11 0.33 0.17 5 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.26 6 6 -0.01 -0.06 -0.03 0.02 0.12 0.03 0.00 0.03 0.01 7 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 0.11 -0.32 0.16 8 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.25 9 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 10 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 -0.26 11 6 0.01 -0.06 0.03 0.02 -0.12 0.03 0.00 -0.03 0.01 12 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 0.11 0.32 0.16 13 1 0.07 0.32 0.05 0.04 0.32 0.06 -0.04 0.01 -0.25 14 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 15 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 0.11 -0.33 0.17 16 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.26 34 35 36 A A A Frequencies -- 3299.4446 3303.8053 3305.8156 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7916 6.8380 6.8064 IR Inten -- 0.0031 0.0004 42.2002 Raman Activ -- 48.6979 150.0941 0.0012 Depolar (P) -- 0.7500 0.2655 0.4300 Depolar (U) -- 0.8571 0.4196 0.6014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 4 1 0.11 0.32 0.17 -0.10 -0.30 -0.15 -0.11 -0.31 -0.16 5 1 -0.05 0.01 -0.32 0.04 -0.01 0.23 0.06 -0.02 0.33 6 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 7 1 -0.11 0.32 -0.17 -0.10 0.29 -0.15 0.11 -0.31 0.16 8 1 0.05 0.01 0.32 0.04 0.01 0.23 -0.06 -0.02 -0.33 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.14 0.00 -0.36 0.00 0.00 0.00 11 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 12 1 -0.11 -0.33 -0.17 0.10 0.29 0.15 -0.11 -0.31 -0.16 13 1 0.05 -0.01 0.32 -0.04 0.01 -0.23 0.06 -0.02 0.33 14 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 15 1 0.11 -0.32 0.17 0.10 -0.30 0.15 0.11 -0.31 0.16 16 1 -0.05 -0.01 -0.32 -0.04 -0.01 -0.23 -0.06 -0.02 -0.33 37 38 39 A A A Frequencies -- 3316.8139 3319.3747 3372.3012 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0508 7.0354 7.4685 IR Inten -- 26.5560 0.0000 6.2266 Raman Activ -- 0.0001 319.1592 0.0002 Depolar (P) -- 0.1477 0.1424 0.5914 Depolar (U) -- 0.2574 0.2493 0.7433 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 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 4 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 5 1 -0.04 0.01 -0.21 -0.04 0.01 -0.26 0.06 -0.03 0.36 6 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 7 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 8 1 -0.04 -0.01 -0.21 -0.04 -0.01 -0.26 -0.06 -0.03 -0.36 9 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 12 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 13 1 -0.04 0.01 -0.21 0.04 -0.01 0.26 0.06 -0.03 0.36 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 16 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 -0.06 -0.03 -0.36 40 41 42 A A A Frequencies -- 3377.9424 3378.2935 3382.8250 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4930 7.4879 7.4986 IR Inten -- 0.0000 0.0001 43.3181 Raman Activ -- 124.6618 93.1540 0.0002 Depolar (P) -- 0.6440 0.7500 0.7489 Depolar (U) -- 0.7835 0.8571 0.8564 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 0.16 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 0.09 0.28 0.14 -0.09 -0.28 -0.13 -0.09 -0.27 -0.13 5 1 0.06 -0.03 0.35 -0.06 0.03 -0.37 -0.06 0.03 -0.36 6 6 -0.01 0.02 -0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 7 1 0.09 -0.28 0.14 0.09 -0.28 0.13 -0.09 0.27 -0.13 8 1 0.06 0.03 0.35 0.06 0.03 0.37 -0.06 -0.03 -0.36 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 -0.16 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 -0.10 -0.28 -0.14 0.09 0.28 0.13 -0.09 -0.27 -0.13 13 1 -0.06 0.03 -0.35 0.06 -0.03 0.37 -0.06 0.03 -0.36 14 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 15 1 -0.09 0.28 -0.14 -0.09 0.28 -0.13 -0.09 0.27 -0.13 16 1 -0.06 -0.03 -0.35 -0.06 -0.03 -0.38 -0.06 -0.03 -0.36 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 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 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 393.08792 447.50048 730.20128 X 0.99990 0.00001 0.01382 Y -0.00001 1.00000 0.00000 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22034 0.19355 0.11862 Rotational constants (GHZ): 4.59119 4.03294 2.47157 1 imaginary frequencies ignored. Zero-point vibrational energy 400708.3 (Joules/Mol) 95.77159 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.46 569.59 603.09 607.36 715.36 (Kelvin) 759.87 826.85 1260.75 1261.48 1302.54 1308.92 1466.39 1564.45 1578.72 1593.46 1633.72 1636.33 1676.21 1758.11 1794.64 1823.08 1968.11 2002.22 2031.42 2035.10 2266.47 2310.64 2413.89 2416.40 2418.19 2492.12 4746.49 4747.16 4753.43 4756.33 4772.15 4775.83 4851.98 4860.10 4860.60 4867.12 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.847 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.357 14.886 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814365D-57 -57.089181 -131.452697 Total V=0 0.129360D+14 13.111799 30.191033 Vib (Bot) 0.217176D-69 -69.663188 -160.405417 Vib (Bot) 1 0.948100D+00 -0.023146 -0.053295 Vib (Bot) 2 0.451579D+00 -0.345267 -0.795006 Vib (Bot) 3 0.419164D+00 -0.377616 -0.869494 Vib (Bot) 4 0.415270D+00 -0.381669 -0.878826 Vib (Bot) 5 0.331378D+00 -0.479676 -1.104496 Vib (Bot) 6 0.303344D+00 -0.518064 -1.192887 Vib (Bot) 7 0.266564D+00 -0.574199 -1.322141 Vib (V=0) 0.344979D+01 0.537792 1.238313 Vib (V=0) 1 0.157186D+01 0.196415 0.452262 Vib (V=0) 2 0.117374D+01 0.069571 0.160194 Vib (V=0) 3 0.115246D+01 0.061624 0.141895 Vib (V=0) 4 0.114996D+01 0.060683 0.139728 Vib (V=0) 5 0.109984D+01 0.041331 0.095167 Vib (V=0) 6 0.108482D+01 0.035359 0.081417 Vib (V=0) 7 0.106662D+01 0.028009 0.064493 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128295D+06 5.108209 11.762087 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054533 0.000031303 0.000003339 2 1 0.000003979 -0.000002168 -0.000007729 3 6 -0.000017374 0.000063223 0.000033013 4 1 0.000005998 -0.000011088 -0.000031249 5 1 0.000002069 -0.000000263 0.000018801 6 6 -0.000015305 -0.000092314 0.000014274 7 1 0.000007768 0.000012136 -0.000030288 8 1 0.000010486 -0.000001023 0.000015226 9 6 0.000053196 0.000031319 -0.000003792 10 1 -0.000003772 -0.000002137 0.000007816 11 6 0.000015501 -0.000092714 -0.000013812 12 1 -0.000007613 0.000012097 0.000030189 13 1 -0.000010105 -0.000000442 -0.000015570 14 6 0.000017334 0.000063301 -0.000032599 15 1 -0.000005848 -0.000010832 0.000031141 16 1 -0.000001781 -0.000000399 -0.000018759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092714 RMS 0.000029789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000075976 RMS 0.000025789 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 --- -0.05200 0.01073 0.02132 0.02239 0.02509 Eigenvalues --- 0.02574 0.02888 0.03159 0.03570 0.03586 Eigenvalues --- 0.03762 0.04189 0.05642 0.07269 0.08688 Eigenvalues --- 0.10791 0.12329 0.12625 0.12687 0.13779 Eigenvalues --- 0.13847 0.16151 0.16990 0.17615 0.18682 Eigenvalues --- 0.22132 0.23392 0.28078 0.36207 0.36341 Eigenvalues --- 0.37277 0.38016 0.39164 0.39262 0.39690 Eigenvalues --- 0.41665 0.41850 0.43147 0.46251 0.53697 Eigenvalues --- 0.54293 0.555871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvalue 1 is -5.20D-02 should be greater than 0.000000 Eigenvector: R13 R6 R7 R9 R14 1 0.39596 -0.39595 -0.21008 -0.21008 0.21008 R16 D7 D11 D15 D3 1 0.21007 0.17237 0.17237 0.17235 0.17235 Angle between quadratic step and forces= 55.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018307 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R2 2.62528 0.00003 0.00000 0.00002 0.00002 2.62531 R3 2.62520 0.00007 0.00000 0.00017 0.00017 2.62537 R4 2.03338 -0.00002 0.00000 -0.00006 -0.00006 2.03333 R5 2.03005 -0.00002 0.00000 -0.00004 -0.00004 2.03002 R6 3.81866 -0.00003 0.00000 -0.00052 -0.00052 3.81815 R7 4.64335 0.00000 0.00000 0.00000 0.00000 4.64335 R8 4.52121 0.00000 0.00000 -0.00049 -0.00049 4.52072 R9 4.64335 0.00000 0.00000 0.00001 0.00001 4.64335 R10 4.52121 0.00000 0.00000 -0.00049 -0.00049 4.52072 R11 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R12 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R13 3.81852 -0.00003 0.00000 -0.00053 -0.00053 3.81798 R14 4.64316 0.00000 0.00000 0.00011 0.00011 4.64327 R15 4.52095 0.00000 0.00000 -0.00027 -0.00027 4.52068 R16 4.64315 0.00000 0.00000 0.00011 0.00011 4.64327 R17 4.52094 0.00000 0.00000 -0.00026 -0.00026 4.52068 R18 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R19 2.62519 0.00007 0.00000 0.00017 0.00017 2.62537 R20 2.62528 0.00003 0.00000 0.00002 0.00002 2.62531 R21 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R22 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R23 2.03338 -0.00002 0.00000 -0.00006 -0.00006 2.03333 R24 2.03005 -0.00002 0.00000 -0.00004 -0.00004 2.03002 A1 2.06285 -0.00003 0.00000 -0.00002 -0.00002 2.06283 A2 2.06289 -0.00003 0.00000 -0.00007 -0.00007 2.06282 A3 2.10298 0.00008 0.00000 0.00017 0.00017 2.10314 A4 2.07702 0.00001 0.00000 0.00007 0.00007 2.07709 A5 2.07484 -0.00001 0.00000 -0.00008 -0.00008 2.07476 A6 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98652 A7 2.07707 0.00001 0.00000 -0.00001 -0.00001 2.07706 A8 2.07485 -0.00001 0.00000 -0.00012 -0.00012 2.07473 A9 1.98665 -0.00001 0.00000 -0.00015 -0.00015 1.98651 A10 2.06289 -0.00003 0.00000 -0.00007 -0.00007 2.06282 A11 2.06285 -0.00003 0.00000 -0.00001 -0.00001 2.06283 A12 2.10298 0.00007 0.00000 0.00016 0.00016 2.10314 A13 2.07706 0.00001 0.00000 0.00000 0.00000 2.07706 A14 2.07485 -0.00001 0.00000 -0.00012 -0.00012 2.07473 A15 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A16 2.07702 0.00001 0.00000 0.00007 0.00007 2.07709 A17 2.07484 -0.00001 0.00000 -0.00008 -0.00008 2.07476 A18 1.98665 -0.00001 0.00000 -0.00013 -0.00013 1.98652 D1 0.31537 0.00001 0.00000 0.00016 0.00016 0.31553 D2 2.87122 -0.00001 0.00000 -0.00016 -0.00016 2.87106 D3 3.10225 0.00003 0.00000 0.00039 0.00039 3.10265 D4 -0.62508 0.00002 0.00000 0.00008 0.00008 -0.62501 D5 -0.31544 0.00000 0.00000 -0.00016 -0.00016 -0.31560 D6 -2.87139 0.00002 0.00000 0.00038 0.00038 -2.87101 D7 -3.10231 -0.00003 0.00000 -0.00041 -0.00041 -3.10272 D8 0.62493 -0.00001 0.00000 0.00013 0.00013 0.62506 D9 -0.31543 0.00000 0.00000 -0.00017 -0.00017 -0.31560 D10 -2.87138 0.00002 0.00000 0.00037 0.00037 -2.87101 D11 -3.10231 -0.00003 0.00000 -0.00041 -0.00041 -3.10272 D12 0.62493 -0.00001 0.00000 0.00012 0.00012 0.62506 D13 0.31537 0.00001 0.00000 0.00016 0.00016 0.31553 D14 2.87122 -0.00001 0.00000 -0.00015 -0.00015 2.87106 D15 3.10226 0.00003 0.00000 0.00039 0.00039 3.10265 D16 -0.62509 0.00002 0.00000 0.00008 0.00008 -0.62501 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000412 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-8.903050D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0207 -DE/DX = 0.0 ! ! R7 R(3,15) 2.4572 -DE/DX = 0.0 ! ! R8 R(3,16) 2.3925 -DE/DX = 0.0 ! ! R9 R(4,14) 2.4572 -DE/DX = 0.0 ! ! R10 R(5,14) 2.3925 -DE/DX = 0.0 ! ! R11 R(6,7) 1.076 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R13 R(6,11) 2.0207 -DE/DX = 0.0 ! ! R14 R(6,12) 2.4571 -DE/DX = 0.0 ! ! R15 R(6,13) 2.3924 -DE/DX = 0.0 ! ! R16 R(7,11) 2.4571 -DE/DX = 0.0 ! ! R17 R(8,11) 2.3924 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R19 R(9,11) 1.3892 -DE/DX = 0.0001 ! ! R20 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R21 R(11,12) 1.076 -DE/DX = 0.0 ! ! R22 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R23 R(14,15) 1.076 -DE/DX = 0.0 ! ! R24 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1925 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1951 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4916 -DE/DX = 0.0001 ! ! A4 A(1,3,4) 119.0047 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8794 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8268 -DE/DX = 0.0 ! ! A7 A(1,6,7) 119.0071 -DE/DX = 0.0 ! ! A8 A(1,6,8) 118.88 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8269 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.195 -DE/DX = 0.0 ! ! A11 A(10,9,14) 118.1924 -DE/DX = 0.0 ! ! A12 A(11,9,14) 120.4919 -DE/DX = 0.0001 ! ! A13 A(9,11,12) 119.007 -DE/DX = 0.0 ! ! A14 A(9,11,13) 118.8803 -DE/DX = 0.0 ! ! A15 A(12,11,13) 113.8267 -DE/DX = 0.0 ! ! A16 A(9,14,15) 119.0045 -DE/DX = 0.0 ! ! A17 A(9,14,16) 118.8794 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8267 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0696 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5088 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 177.7461 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -35.8147 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -18.0732 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -164.5182 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -177.7492 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 35.8057 -DE/DX = 0.0 ! ! D9 D(10,9,11,12) -18.0729 -DE/DX = 0.0 ! ! D10 D(10,9,11,13) -164.5178 -DE/DX = 0.0 ! ! D11 D(14,9,11,12) -177.7491 -DE/DX = 0.0 ! ! D12 D(14,9,11,13) 35.806 -DE/DX = 0.0 ! ! D13 D(10,9,14,15) 18.0695 -DE/DX = 0.0 ! ! D14 D(10,9,14,16) 164.5085 -DE/DX = 0.0 ! ! D15 D(11,9,14,15) 177.7463 -DE/DX = 0.0 ! ! D16 D(11,9,14,16) -35.8148 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-15|Freq|RHF|3-21G|C6H10|RS307|17-Feb-2010|0||#N Geo m=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card R equired||0,1|C,1.41265957,-0.00005421,0.27769285|H,1.80428072,-0.00007 49,1.27973925|C,0.97721969,1.2060662,-0.25677392|H,1.30067168,2.125666 22,0.19878402|H,0.82301807,1.27797238,-1.31747338|C,0.97713004,-1.2060 6638,-0.25682386|H,1.30051873,-2.1257448,0.19861989|H,0.82277964,-1.27 786778,-1.31750511|C,-1.41265624,-0.000013,-0.2776915|H,-1.80427724,-0 .000022,-1.27973832|C,-0.97716737,-1.20603972,0.25682356|H,-1.30058449 ,-2.12570515,-0.19862645|H,-0.82282538,-1.27785489,1.31750559|C,-0.977 18356,1.20609517,0.2567741|H,-1.30061098,2.12570216,-0.19878665|H,-0.8 2298356,1.27800043,1.31747381||Version=IA32W-G09RevA.02|State=1-A|HF=- 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Feb 17 16:17:45 2010.