Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/oa1811/Documents/Physical Computational Labs/Gau-530.inp" -scrdir="/Users/oa1811/Documents/Physical Computational Labs/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 555. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 21-Oct-2013 ****************************************** %chk=OJA_Chair_TS_Guess_1.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=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=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(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=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-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 Guess -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.14641 -0.12645 -0.20106 H 0.11147 -0.42091 0.8329 C 0.18308 1.23167 -0.4878 H 0.17699 1.96789 0.29169 H 0.21868 1.58417 -1.50166 C 0.15188 -1.12946 -1.16128 H 0.18593 -0.89491 -2.20878 H 0.12237 -2.16568 -0.88734 C 2.45565 0.11959 -1.37652 H 2.54979 0.43677 -2.40002 C 2.4204 -1.24478 -1.12093 H 2.4845 -1.96382 -1.91374 H 2.32764 -1.61957 -0.11875 C 2.37737 1.10142 -0.39778 H 2.28246 0.84384 0.64053 H 2.40918 2.14362 -0.64774 Add virtual bond connecting atoms C11 and C6 Dist= 4.29D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.2 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.2718 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3885 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8473 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8473 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.3054 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.4197 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.1212 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 87.7065 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 117.4591 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 90.9492 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 91.4321 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 121.1212 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 121.4197 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 91.6228 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 89.8138 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 88.5035 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.8473 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.8473 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 124.3054 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 88.4071 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 94.6237 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 87.0214 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 121.4197 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 121.1212 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 117.4591 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 93.9708 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 88.0294 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 87.8509 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 121.1212 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 121.4197 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 117.4591 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 89.7114 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -90.2886 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -89.2375 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -180.0 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 90.7625 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) 57.0763 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) -63.9888 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 178.4301 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 178.4844 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) 57.4192 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) -60.1619 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -64.0164 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 174.9185 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) 57.3373 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -54.4058 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -175.8023 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 66.8726 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 66.7234 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) -54.6732 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -171.9983 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -175.8017 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) 62.8017 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) -54.5234 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -94.4455 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 85.5545 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 180.0 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 89.9058 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -180.0 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 0.0 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) -90.0942 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.146410 -0.126454 -0.201060 2 1 0 0.111472 -0.420915 0.832905 3 6 0 0.183076 1.231670 -0.487804 4 1 0 0.176988 1.967887 0.291692 5 1 0 0.218682 1.584173 -1.501665 6 6 0 0.151878 -1.129459 -1.161278 7 1 0 0.185926 -0.894910 -2.208784 8 1 0 0.122371 -2.165681 -0.887342 9 6 0 2.455650 0.119585 -1.376525 10 1 0 2.549788 0.436775 -2.400018 11 6 0 2.420400 -1.244782 -1.120933 12 1 0 2.484505 -1.963819 -1.913741 13 1 0 2.327636 -1.619570 -0.118751 14 6 0 2.377371 1.101421 -0.397782 15 1 0 2.282458 0.843842 0.640527 16 1 0 2.409176 2.143620 -0.647738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075644 0.000000 3 C 1.388549 2.116704 0.000000 4 H 2.151745 2.450220 1.072226 0.000000 5 H 2.150126 3.079300 1.073983 1.834422 0.000000 6 C 1.388549 2.116704 2.455497 3.421302 2.735712 7 H 2.150126 3.079300 2.735712 3.801062 2.578166 8 H 2.151745 2.450220 3.421302 4.298778 3.801062 9 C 2.602854 3.266327 2.681632 3.375125 2.676696 10 H 3.305885 4.139180 3.144796 3.901255 2.749111 11 C 2.695896 3.134867 3.396952 4.165291 3.604927 12 H 3.431599 3.944097 4.188200 5.064275 4.229894 13 H 2.644601 2.693289 3.586768 4.202808 4.077266 14 C 2.554128 2.994394 2.200000 2.463296 2.472154 15 H 2.492478 2.519881 2.414735 2.412088 3.065329 16 H 3.236181 3.748144 2.410965 2.428183 2.416699 6 7 8 9 10 6 C 0.000000 7 H 1.073983 0.000000 8 H 1.072226 1.834422 0.000000 9 C 2.629412 2.621737 3.302413 0.000000 10 H 3.120502 2.719889 3.866952 1.075644 0.000000 11 C 2.271809 2.509721 2.486676 1.388549 2.116704 12 H 2.589112 2.552074 2.583393 2.151745 2.450220 13 H 2.461908 3.079008 2.398367 2.150126 3.079300 14 C 3.242309 3.473831 3.999831 1.388549 2.116704 15 H 3.417571 3.941735 4.007192 2.150126 3.079300 16 H 4.009010 4.075827 4.884358 2.151745 2.450220 11 12 13 14 15 11 C 0.000000 12 H 1.072226 0.000000 13 H 1.073983 1.834422 0.000000 14 C 2.455497 3.421302 2.735712 0.000000 15 H 2.735712 3.801062 2.578166 1.073983 0.000000 16 H 3.421302 4.298778 3.801062 1.072226 1.834422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820646 0.925785 -0.369002 2 1 0 -0.978243 1.107809 -1.417354 3 6 0 -1.667014 0.027918 0.267836 4 1 0 -2.453982 -0.470967 -0.262695 5 1 0 -1.556946 -0.192900 1.313094 6 6 0 0.215786 1.604130 0.258473 7 1 0 0.419913 1.462054 1.303263 8 1 0 0.842189 2.288467 -0.279086 9 6 0 0.827774 -0.950945 0.362738 10 1 0 1.002411 -1.193105 1.396116 11 6 0 1.689854 -0.049048 -0.246744 12 1 0 2.505008 0.395008 0.289918 13 1 0 1.564099 0.230105 -1.276161 14 6 0 -0.244917 -1.560796 -0.274037 15 1 0 -0.467327 -1.357166 -1.304817 16 1 0 -0.882147 -2.251572 0.242137 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4569587 3.9800067 2.4626157 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5565027749 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724603. 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. SCF Done: E(RHF) = -231.574333079 A.U. after 14 cycles NFock= 14 Conv=0.14D-08 -V/T= 2.0019 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 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700927. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.26D-02 1.09D-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= 3.48D-03 2.26D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.80D-05 1.63D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.45D-07 9.06D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-09 5.93D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 9.90D-12 5.98D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 4.41D-14 2.84D-08. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 302 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17625 -11.17257 -11.16960 -11.16515 -11.15592 Alpha occ. eigenvalues -- -11.15438 -1.09664 -1.02803 -0.94932 -0.87333 Alpha occ. eigenvalues -- -0.76052 -0.75589 -0.65341 -0.63885 -0.61391 Alpha occ. eigenvalues -- -0.58166 -0.54093 -0.51822 -0.50072 -0.50005 Alpha occ. eigenvalues -- -0.48443 -0.29428 -0.27556 Alpha virt. eigenvalues -- 0.12898 0.19531 0.26807 0.27478 0.28018 Alpha virt. eigenvalues -- 0.29680 0.33291 0.33817 0.36955 0.37415 Alpha virt. eigenvalues -- 0.38489 0.38859 0.42567 0.52786 0.55660 Alpha virt. eigenvalues -- 0.57607 0.61044 0.88755 0.89246 0.90912 Alpha virt. eigenvalues -- 0.94663 0.96436 1.00797 1.04682 1.05020 Alpha virt. eigenvalues -- 1.05776 1.08989 1.11300 1.14516 1.18015 Alpha virt. eigenvalues -- 1.22123 1.29355 1.30683 1.32410 1.34851 Alpha virt. eigenvalues -- 1.35673 1.37338 1.41568 1.42217 1.42897 Alpha virt. eigenvalues -- 1.48520 1.55744 1.60377 1.64176 1.72344 Alpha virt. eigenvalues -- 1.79007 1.82029 2.13692 2.17616 2.25667 Alpha virt. eigenvalues -- 2.72479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.341215 0.404452 0.443692 -0.046588 -0.049674 0.473214 2 H 0.404452 0.454516 -0.039917 -0.001252 0.001842 -0.037470 3 C 0.443692 -0.039917 5.346836 0.391308 0.396755 -0.093457 4 H -0.046588 -0.001252 0.391308 0.453686 -0.020341 0.002357 5 H -0.049674 0.001842 0.396755 -0.020341 0.454287 0.001700 6 C 0.473214 -0.037470 -0.093457 0.002357 0.001700 5.333610 7 H -0.051500 0.001864 0.001518 0.000009 0.001420 0.399615 8 H -0.046970 -0.001361 0.002378 -0.000045 0.000008 0.393293 9 C -0.095473 0.000816 -0.047953 0.000903 -0.002277 -0.054303 10 H 0.000690 0.000005 0.000303 -0.000003 0.000564 0.000460 11 C -0.043817 0.000360 -0.011467 0.000044 0.000305 0.041958 12 H 0.000703 -0.000002 0.000022 0.000000 0.000001 -0.002824 13 H -0.003140 0.000549 0.000284 -0.000001 0.000010 -0.010972 14 C -0.067203 0.000091 0.059177 -0.007004 -0.011587 -0.019164 15 H -0.005641 0.000718 -0.015555 -0.000409 0.000905 0.000589 16 H 0.000727 0.000001 -0.007450 -0.000857 -0.000630 0.000129 7 8 9 10 11 12 1 C -0.051500 -0.046970 -0.095473 0.000690 -0.043817 0.000703 2 H 0.001864 -0.001361 0.000816 0.000005 0.000360 -0.000002 3 C 0.001518 0.002378 -0.047953 0.000303 -0.011467 0.000022 4 H 0.000009 -0.000045 0.000903 -0.000003 0.000044 0.000000 5 H 0.001420 0.000008 -0.002277 0.000564 0.000305 0.000001 6 C 0.399615 0.393293 -0.054303 0.000460 0.041958 -0.002824 7 H 0.461119 -0.020861 -0.003212 0.000408 -0.009482 -0.000245 8 H -0.020861 0.457750 0.000497 -0.000004 -0.005020 -0.000454 9 C -0.003212 0.000497 5.324994 0.404857 0.468128 -0.046241 10 H 0.000408 -0.000004 0.404857 0.454048 -0.038086 -0.001342 11 C -0.009482 -0.005020 0.468128 -0.038086 5.316335 0.391247 12 H -0.000245 -0.000454 -0.046241 -0.001342 0.391247 0.454807 13 H 0.000681 -0.000593 -0.050858 0.001842 0.398520 -0.021053 14 C 0.000481 0.000118 0.447649 -0.038797 -0.093670 0.002355 15 H 0.000013 -0.000005 -0.050556 0.001853 0.001745 0.000012 16 H -0.000002 0.000000 -0.045878 -0.001309 0.002355 -0.000044 13 14 15 16 1 C -0.003140 -0.067203 -0.005641 0.000727 2 H 0.000549 0.000091 0.000718 0.000001 3 C 0.000284 0.059177 -0.015555 -0.007450 4 H -0.000001 -0.007004 -0.000409 -0.000857 5 H 0.000010 -0.011587 0.000905 -0.000630 6 C -0.010972 -0.019164 0.000589 0.000129 7 H 0.000681 0.000481 0.000013 -0.000002 8 H -0.000593 0.000118 -0.000005 0.000000 9 C -0.050858 0.447649 -0.050556 -0.045878 10 H 0.001842 -0.038797 0.001853 -0.001309 11 C 0.398520 -0.093670 0.001745 0.002355 12 H -0.021053 0.002355 0.000012 -0.000044 13 H 0.459279 0.001701 0.001394 0.000008 14 C 0.001701 5.372843 0.400043 0.392327 15 H 0.001394 0.400043 0.461676 -0.020310 16 H 0.000008 0.392327 -0.020310 0.453704 Mulliken charges: 1 1 C -0.254689 2 H 0.214787 3 C -0.426476 4 H 0.228193 5 H 0.226711 6 C -0.428735 7 H 0.218173 8 H 0.221269 9 C -0.251094 10 H 0.214510 11 C -0.419453 12 H 0.223058 13 H 0.222349 14 C -0.439362 15 H 0.223527 16 H 0.227231 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039902 3 C 0.028428 6 C 0.010708 9 C -0.036583 11 C 0.025954 14 C 0.011395 APT charges: 1 1 C -0.493021 2 H 0.453827 3 C -0.826049 4 H 0.511697 5 H 0.357221 6 C -0.852960 7 H 0.352903 8 H 0.500921 9 C -0.510226 10 H 0.463512 11 C -0.838061 12 H 0.527694 13 H 0.346651 14 C -0.833200 15 H 0.339461 16 H 0.499630 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.039194 3 C 0.042869 6 C 0.000864 9 C -0.046714 11 C 0.036284 14 C 0.005892 Electronic spatial extent (au): = 573.2369 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0915 Y= -0.0731 Z= 0.0164 Tot= 0.1183 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.3506 YY= -42.6012 ZZ= -36.2520 XY= 5.7734 XZ= 1.2218 YZ= -1.7174 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0507 YY= -3.1999 ZZ= 3.1492 XY= 5.7734 XZ= 1.2218 YZ= -1.7174 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2817 YYY= -0.1325 ZZZ= 0.1379 XYY= 0.0183 XXY= -0.3290 XXZ= 0.2501 XZZ= -0.1736 YZZ= 0.1776 YYZ= 0.3631 XYZ= -0.2553 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -356.8673 YYYY= -354.8492 ZZZZ= -91.2817 XXXY= 24.8683 XXXZ= 9.0126 YYYX= 24.7486 YYYZ= -10.1246 ZZZX= 2.4330 ZZZY= -3.5559 XXYY= -120.7342 XXZZ= -73.9486 YYZZ= -71.1988 XXYZ= -2.3241 YYXZ= 1.0035 ZZXY= 2.8056 N-N= 2.305565027749D+02 E-N=-9.992852858331D+02 KE= 2.311429027212D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 77.127 6.665 69.772 -1.793 1.481 49.312 Calling FoFJK, ICntrl= 100147 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 -0.072139243 -0.009604661 -0.011521284 2 1 0.000743918 0.000137405 0.000148793 3 6 0.042425309 -0.021339967 0.004864484 4 1 -0.010298130 -0.000034231 -0.000614625 5 1 -0.013276714 0.000065245 0.001891868 6 6 0.029701414 0.016142933 0.020142663 7 1 -0.012123937 -0.001147921 0.002027695 8 1 -0.009474864 0.000691268 -0.000372263 9 6 0.066450949 -0.009618976 0.006607612 10 1 -0.000766429 -0.000061093 -0.000120463 11 6 -0.033442976 0.029955976 -0.006133979 12 1 0.005917546 0.000224931 0.000729544 13 1 0.014020896 -0.000013417 -0.001702997 14 6 -0.037473905 -0.006791893 -0.015919726 15 1 0.016694585 0.001839145 -0.001192935 16 1 0.013041581 -0.000444744 0.001165612 ------------------------------------------------------------------- Cartesian Forces: Max 0.072139243 RMS 0.019783330 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025694346 RMS 0.008342948 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06347 0.00878 0.00910 0.01542 0.01617 Eigenvalues --- 0.01671 0.02544 0.03337 0.03543 0.03913 Eigenvalues --- 0.04098 0.04141 0.05574 0.05724 0.06046 Eigenvalues --- 0.06177 0.06239 0.06462 0.06931 0.07040 Eigenvalues --- 0.07376 0.07839 0.11265 0.13248 0.14586 Eigenvalues --- 0.14796 0.15208 0.17661 0.34135 0.38989 Eigenvalues --- 0.39001 0.39635 0.39747 0.39824 0.39883 Eigenvalues --- 0.40312 0.40351 0.40499 0.40519 0.45536 Eigenvalues --- 0.48419 0.53645 Eigenvectors required to have negative eigenvalues: R6 R9 D42 D39 D11 1 -0.55452 0.53617 -0.17208 -0.15395 -0.15315 R12 D1 D8 R2 R3 1 0.14544 -0.14512 -0.14319 0.14240 -0.14056 RFO step: Lambda0=5.465485303D-04 Lambda=-4.13044096D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06591758 RMS(Int)= 0.00577990 Iteration 2 RMS(Cart)= 0.00411419 RMS(Int)= 0.00300063 Iteration 3 RMS(Cart)= 0.00002001 RMS(Int)= 0.00300056 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00300056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 0.00008 0.00000 -0.00063 -0.00063 2.03205 R2 2.62398 -0.01222 0.00000 -0.02808 -0.02826 2.59572 R3 2.62398 -0.02569 0.00000 -0.02385 -0.02379 2.60018 R4 2.02621 -0.00041 0.00000 0.00063 0.00063 2.02684 R5 2.02953 -0.00220 0.00000 -0.00563 -0.00563 2.02390 R6 4.15740 0.02132 0.00000 0.05561 0.05565 4.21305 R7 2.02953 -0.00261 0.00000 -0.00576 -0.00576 2.02378 R8 2.02621 -0.00050 0.00000 0.00039 0.00039 2.02661 R9 4.29310 0.02174 0.00000 -0.07717 -0.07720 4.21590 R10 2.03267 0.00003 0.00000 -0.00069 -0.00069 2.03199 R11 2.62398 -0.02084 0.00000 -0.01958 -0.01941 2.60457 R12 2.62398 -0.01319 0.00000 -0.03081 -0.03087 2.59311 R13 2.02621 -0.00034 0.00000 0.00037 0.00037 2.02658 R14 2.02953 -0.00280 0.00000 -0.00611 -0.00611 2.02342 R15 2.02953 -0.00307 0.00000 -0.00576 -0.00576 2.02378 R16 2.02621 -0.00032 0.00000 0.00065 0.00065 2.02687 A1 2.05682 0.00181 0.00000 0.01257 0.01238 2.06920 A2 2.05682 0.00218 0.00000 0.01522 0.01508 2.07191 A3 2.16954 -0.00400 0.00000 -0.02779 -0.03424 2.13530 A4 2.11917 -0.00118 0.00000 -0.00589 -0.01367 2.10551 A5 2.11396 0.00140 0.00000 0.00600 -0.00004 2.11393 A6 1.53077 0.01448 0.00000 0.10060 0.10194 1.63271 A7 2.05005 -0.00022 0.00000 -0.00011 -0.00379 2.04626 A8 1.58736 0.00392 0.00000 0.06551 0.06491 1.65227 A9 1.59579 -0.00216 0.00000 0.00594 0.00579 1.60158 A10 2.11396 0.00286 0.00000 0.00523 -0.00148 2.11249 A11 2.11917 -0.00262 0.00000 -0.00606 -0.01571 2.10346 A12 1.59912 0.00278 0.00000 0.06469 0.06671 1.66583 A13 2.05005 -0.00024 0.00000 0.00083 -0.00637 2.04367 A14 1.56755 -0.00273 0.00000 0.02596 0.02523 1.59278 A15 1.54468 0.01225 0.00000 0.11111 0.11044 1.65512 A16 2.05682 0.00211 0.00000 0.00960 0.00942 2.06625 A17 2.05682 0.00228 0.00000 0.01544 0.01522 2.07204 A18 2.16954 -0.00439 0.00000 -0.02504 -0.03119 2.13835 A19 1.54300 0.01237 0.00000 0.10819 0.11000 1.65300 A20 1.65149 0.00159 0.00000 0.03770 0.03715 1.68864 A21 1.51881 -0.00013 0.00000 0.05212 0.05148 1.57029 A22 2.11917 -0.00316 0.00000 -0.01016 -0.01741 2.10176 A23 2.11396 0.00343 0.00000 0.00882 -0.00151 2.11245 A24 2.05005 -0.00027 0.00000 0.00134 -0.00410 2.04595 A25 1.64010 0.00039 0.00000 0.02697 0.02912 1.66922 A26 1.53640 0.00233 0.00000 0.03952 0.03902 1.57543 A27 1.53329 0.01336 0.00000 0.10857 0.10740 1.64069 A28 2.11396 0.00182 0.00000 0.00448 -0.00063 2.11333 A29 2.11917 -0.00172 0.00000 -0.00479 -0.01020 2.10897 A30 2.05005 -0.00010 0.00000 0.00030 -0.00673 2.04332 D1 0.00000 -0.01300 0.00000 -0.11892 -0.11829 -0.11829 D2 3.14159 0.00666 0.00000 0.08706 0.08709 -3.05450 D3 1.56576 0.00050 0.00000 0.01963 0.01862 1.58438 D4 3.14159 -0.00151 0.00000 0.00834 0.00825 -3.13335 D5 0.00000 0.01814 0.00000 0.21433 0.21363 0.21363 D6 -1.57583 0.01198 0.00000 0.14689 0.14515 -1.43068 D7 3.14159 -0.00590 0.00000 -0.10094 -0.10084 3.04075 D8 0.00000 0.00870 0.00000 0.13827 0.13741 0.13741 D9 -1.55749 -0.00730 0.00000 -0.03132 -0.03093 -1.58841 D10 0.00000 -0.01738 0.00000 -0.22821 -0.22757 -0.22757 D11 3.14159 -0.00278 0.00000 0.01101 0.01068 -3.13091 D12 1.58410 -0.01879 0.00000 -0.15859 -0.15765 1.42645 D13 0.99617 0.00267 0.00000 0.02137 0.01671 1.01288 D14 -1.11681 0.00070 0.00000 0.01445 0.01288 -1.10393 D15 3.11419 0.00173 0.00000 0.02287 0.02012 3.13432 D16 3.11514 0.00127 0.00000 0.01256 0.01226 3.12740 D17 1.00215 -0.00070 0.00000 0.00564 0.00844 1.01059 D18 -1.05002 0.00033 0.00000 0.01406 0.01568 -1.03434 D19 -1.11730 0.00112 0.00000 0.01505 0.01257 -1.10473 D20 3.05290 -0.00084 0.00000 0.00813 0.00874 3.06165 D21 1.00073 0.00018 0.00000 0.01655 0.01599 1.01671 D22 -0.94956 -0.00485 0.00000 -0.02418 -0.02079 -0.97035 D23 -3.06833 -0.00267 0.00000 -0.02303 -0.02129 -3.08962 D24 1.16715 -0.00236 0.00000 -0.02709 -0.02305 1.14409 D25 1.16454 -0.00204 0.00000 -0.01728 -0.01708 1.14747 D26 -0.95423 0.00014 0.00000 -0.01613 -0.01758 -0.97180 D27 -3.00194 0.00045 0.00000 -0.02018 -0.01934 -3.02128 D28 -3.06832 -0.00240 0.00000 -0.01917 -0.01969 -3.08801 D29 1.09610 -0.00023 0.00000 -0.01802 -0.02019 1.07591 D30 -0.95161 0.00008 0.00000 -0.02208 -0.02195 -0.97356 D31 -1.64838 0.00040 0.00000 0.01853 0.01903 -1.62936 D32 0.00000 0.00976 0.00000 0.12857 0.12770 0.12770 D33 3.14159 -0.00670 0.00000 -0.10756 -0.10755 3.03404 D34 1.49321 -0.01021 0.00000 -0.10676 -0.10536 1.38785 D35 3.14159 -0.00085 0.00000 0.00328 0.00331 -3.13828 D36 0.00000 -0.01731 0.00000 -0.23285 -0.23194 -0.23194 D37 1.56915 0.00493 0.00000 0.02937 0.02881 1.59796 D38 -3.14159 0.00802 0.00000 0.09222 0.09218 -3.04941 D39 0.00000 -0.01088 0.00000 -0.11421 -0.11397 -0.11397 D40 -1.57244 0.01554 0.00000 0.15466 0.15360 -1.41884 D41 0.00000 0.01863 0.00000 0.21751 0.21696 0.21696 D42 3.14159 -0.00027 0.00000 0.01108 0.01081 -3.13078 Item Value Threshold Converged? Maximum Force 0.025694 0.000450 NO RMS Force 0.008343 0.000300 NO Maximum Displacement 0.263123 0.001800 NO RMS Displacement 0.067633 0.001200 NO Predicted change in Energy=-2.978444D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050053 -0.153307 -0.180307 2 1 0 -0.027767 -0.445021 0.851751 3 6 0 0.184897 1.181040 -0.477119 4 1 0 0.103671 1.923184 0.292948 5 1 0 0.186362 1.525080 -1.491358 6 6 0 0.157127 -1.135036 -1.138431 7 1 0 0.144491 -0.892374 -2.181437 8 1 0 0.036940 -2.167830 -0.875741 9 6 0 2.538920 0.146669 -1.395441 10 1 0 2.648807 0.455987 -2.419393 11 6 0 2.387201 -1.197183 -1.129558 12 1 0 2.496271 -1.921434 -1.912915 13 1 0 2.372468 -1.562580 -0.123194 14 6 0 2.412600 1.109343 -0.425765 15 1 0 2.385221 0.848131 0.612465 16 1 0 2.526523 2.148714 -0.664801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075313 0.000000 3 C 1.373595 2.110734 0.000000 4 H 2.130413 2.436786 1.072557 0.000000 5 H 2.134108 3.068763 1.071002 1.830048 0.000000 6 C 1.375957 2.114506 2.408799 3.377042 2.683585 7 H 2.135336 3.070835 2.684284 3.748548 2.514368 8 H 2.131221 2.440592 3.375755 4.255194 3.746851 9 C 2.785856 3.462349 2.730323 3.455012 2.728323 10 H 3.484002 4.321603 3.220091 3.998398 2.840395 11 C 2.730020 3.213006 3.306322 4.120039 3.519275 12 H 3.480256 4.024170 4.126658 5.037008 4.170353 13 H 2.717153 2.821451 3.526781 4.179852 4.023005 14 C 2.690011 3.162829 2.229448 2.551478 2.502890 15 H 2.661649 2.748093 2.477791 2.542302 3.117581 16 H 3.415690 3.943576 2.540636 2.615026 2.558998 6 7 8 9 10 6 C 0.000000 7 H 1.070937 0.000000 8 H 1.072434 1.828441 0.000000 9 C 2.716940 2.725930 3.447738 0.000000 10 H 3.221907 2.854173 4.011125 1.075281 0.000000 11 C 2.230957 2.495818 2.555446 1.378278 2.113074 12 H 2.586472 2.581073 2.680438 2.132287 2.435552 13 H 2.474113 3.106352 2.527320 2.137253 3.069773 14 C 3.260719 3.497653 4.072603 1.372213 2.111213 15 H 3.458756 3.981975 4.101854 2.132455 3.068456 16 H 4.076932 4.149998 4.987492 2.131238 2.441081 11 12 13 14 15 11 C 0.000000 12 H 1.072420 0.000000 13 H 1.070748 1.829537 0.000000 14 C 2.411644 3.377014 2.689299 0.000000 15 H 2.686626 3.749716 2.520493 1.070936 0.000000 16 H 3.380893 4.257324 3.753768 1.072571 1.828357 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 -1.335612 0.160128 -0.343033 2 1 0 -1.643209 0.190979 -1.372950 3 6 0 -1.235446 -1.061971 0.276002 4 1 0 -1.561722 -1.954728 -0.220895 5 1 0 -1.010059 -1.136627 1.320355 6 6 0 -0.919328 1.325926 0.257702 7 1 0 -0.692595 1.357565 1.303884 8 1 0 -1.020279 2.265786 -0.248841 9 6 0 1.345367 -0.172952 0.336970 10 1 0 1.680568 -0.227224 1.357227 11 6 0 1.237280 1.068405 -0.252096 12 1 0 1.592347 1.943441 0.256161 13 1 0 1.002680 1.167364 -1.292130 14 6 0 0.909115 -1.320691 -0.275688 15 1 0 0.646350 -1.327719 -1.313863 16 1 0 0.997661 -2.271912 0.211905 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5415021 3.8120422 2.4085376 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6852875908 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_Guess_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.932245 -0.003577 -0.010315 -0.361663 Ang= -42.43 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724589. 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. SCF Done: E(RHF) = -231.604078923 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0016 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 -0.033722347 0.000798045 -0.004708500 2 1 0.000213651 -0.000182028 -0.000054125 3 6 0.026605988 -0.004549913 0.007673457 4 1 -0.004735617 0.001383441 -0.001510914 5 1 -0.007476724 0.000833261 0.000336440 6 6 0.026122467 -0.002650339 0.007158439 7 1 -0.007692313 -0.000543464 -0.000046451 8 1 -0.004439622 -0.000339903 -0.001892356 9 6 0.032028041 -0.004167160 0.003111244 10 1 -0.000531246 0.000253742 -0.000026507 11 6 -0.026973532 0.006718422 -0.006214669 12 1 0.003349395 -0.001559292 0.001439157 13 1 0.008494475 -0.000933132 -0.000175003 14 6 -0.025358516 0.004047252 -0.007146851 15 1 0.008572003 0.000839242 0.000243451 16 1 0.005543898 0.000051826 0.001813187 ------------------------------------------------------------------- Cartesian Forces: Max 0.033722347 RMS 0.010826745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009213590 RMS 0.003045593 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06340 0.00891 0.01281 0.01545 0.01618 Eigenvalues --- 0.01759 0.02534 0.03323 0.03535 0.03885 Eigenvalues --- 0.04072 0.04131 0.05546 0.05697 0.06037 Eigenvalues --- 0.06165 0.06220 0.06440 0.06891 0.07011 Eigenvalues --- 0.07317 0.07780 0.10803 0.13207 0.14436 Eigenvalues --- 0.14656 0.15092 0.17510 0.34065 0.38985 Eigenvalues --- 0.39002 0.39635 0.39746 0.39823 0.39882 Eigenvalues --- 0.40311 0.40351 0.40499 0.40519 0.45480 Eigenvalues --- 0.48413 0.53791 Eigenvectors required to have negative eigenvalues: R6 R9 D42 D39 D11 1 -0.56126 0.53632 -0.16961 -0.15029 -0.14944 R2 R12 D1 R11 R3 1 0.14555 0.14385 -0.14166 -0.14055 -0.14041 RFO step: Lambda0=8.505473130D-07 Lambda=-1.70913579D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.926 Iteration 1 RMS(Cart)= 0.03482899 RMS(Int)= 0.00337762 Iteration 2 RMS(Cart)= 0.00251293 RMS(Int)= 0.00236873 Iteration 3 RMS(Cart)= 0.00000565 RMS(Int)= 0.00236872 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00236872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03205 -0.00002 0.00000 -0.00072 -0.00072 2.03132 R2 2.59572 0.00131 0.00000 0.01120 0.01132 2.60704 R3 2.60018 0.00037 0.00000 0.00964 0.00960 2.60978 R4 2.02684 0.00023 0.00000 0.00138 0.00138 2.02822 R5 2.02390 -0.00006 0.00000 0.00041 0.00041 2.02431 R6 4.21305 0.00351 0.00000 -0.13144 -0.13156 4.08149 R7 2.02378 0.00001 0.00000 0.00080 0.00080 2.02457 R8 2.02661 0.00036 0.00000 0.00188 0.00188 2.02849 R9 4.21590 0.00135 0.00000 -0.15728 -0.15716 4.05873 R10 2.03199 0.00004 0.00000 -0.00045 -0.00045 2.03153 R11 2.60457 0.00008 0.00000 0.00575 0.00564 2.61021 R12 2.59311 0.00212 0.00000 0.01297 0.01302 2.60612 R13 2.02658 0.00034 0.00000 0.00178 0.00178 2.02836 R14 2.02342 0.00004 0.00000 0.00110 0.00110 2.02452 R15 2.02378 -0.00019 0.00000 0.00076 0.00076 2.02453 R16 2.02687 0.00023 0.00000 0.00136 0.00136 2.02823 A1 2.06920 0.00001 0.00000 0.00513 0.00506 2.07426 A2 2.07191 -0.00020 0.00000 0.00496 0.00485 2.07676 A3 2.13530 -0.00039 0.00000 -0.02221 -0.02760 2.10770 A4 2.10551 0.00010 0.00000 -0.00539 -0.01197 2.09353 A5 2.11393 -0.00082 0.00000 -0.01734 -0.02343 2.09050 A6 1.63271 0.00502 0.00000 0.08115 0.08209 1.71480 A7 2.04626 -0.00088 0.00000 -0.01183 -0.01634 2.02992 A8 1.65227 0.00278 0.00000 0.06303 0.06224 1.71451 A9 1.60158 0.00009 0.00000 0.02736 0.02813 1.62971 A10 2.11249 -0.00040 0.00000 -0.01680 -0.02231 2.09017 A11 2.10346 -0.00035 0.00000 -0.00658 -0.01169 2.09177 A12 1.66583 0.00233 0.00000 0.06045 0.06167 1.72751 A13 2.04367 -0.00092 0.00000 -0.01439 -0.01898 2.02470 A14 1.59278 0.00037 0.00000 0.03549 0.03606 1.62884 A15 1.65512 0.00445 0.00000 0.06623 0.06528 1.72040 A16 2.06625 0.00030 0.00000 0.00636 0.00638 2.07262 A17 2.07204 -0.00005 0.00000 0.00305 0.00320 2.07524 A18 2.13835 -0.00078 0.00000 -0.02091 -0.02625 2.11210 A19 1.65300 0.00480 0.00000 0.07303 0.07404 1.72704 A20 1.68864 0.00128 0.00000 0.03584 0.03501 1.72365 A21 1.57029 0.00156 0.00000 0.05368 0.05446 1.62475 A22 2.10176 -0.00044 0.00000 -0.00588 -0.00999 2.09177 A23 2.11245 -0.00037 0.00000 -0.01673 -0.02377 2.08868 A24 2.04595 -0.00097 0.00000 -0.01500 -0.01924 2.02671 A25 1.66922 0.00130 0.00000 0.04681 0.04811 1.71734 A26 1.57543 0.00167 0.00000 0.05022 0.05047 1.62590 A27 1.64069 0.00502 0.00000 0.08133 0.08069 1.72137 A28 2.11333 -0.00060 0.00000 -0.01716 -0.02311 2.09023 A29 2.10897 -0.00009 0.00000 -0.00751 -0.01326 2.09571 A30 2.04332 -0.00091 0.00000 -0.01108 -0.01764 2.02568 D1 -0.11829 -0.00572 0.00000 -0.11062 -0.10967 -0.22796 D2 -3.05450 0.00368 0.00000 0.09129 0.09032 -2.96418 D3 1.58438 0.00060 0.00000 0.01155 0.01174 1.59611 D4 -3.13335 -0.00027 0.00000 0.00160 0.00198 -3.13137 D5 0.21363 0.00914 0.00000 0.20351 0.20197 0.41560 D6 -1.43068 0.00605 0.00000 0.12377 0.12339 -1.30729 D7 3.04075 -0.00376 0.00000 -0.09364 -0.09276 2.94799 D8 0.13741 0.00464 0.00000 0.09624 0.09547 0.23288 D9 -1.58841 -0.00195 0.00000 -0.01737 -0.01734 -1.60575 D10 -0.22757 -0.00921 0.00000 -0.20603 -0.20456 -0.43213 D11 -3.13091 -0.00081 0.00000 -0.01614 -0.01633 3.13595 D12 1.42645 -0.00740 0.00000 -0.12975 -0.12913 1.29732 D13 1.01288 -0.00086 0.00000 -0.00395 -0.00703 1.00585 D14 -1.10393 -0.00054 0.00000 0.00432 0.00303 -1.10091 D15 3.13432 0.00002 0.00000 0.00803 0.00656 3.14087 D16 3.12740 0.00024 0.00000 0.00906 0.00869 3.13609 D17 1.01059 0.00057 0.00000 0.01733 0.01874 1.02933 D18 -1.03434 0.00113 0.00000 0.02104 0.02227 -1.01207 D19 -1.10473 -0.00042 0.00000 0.00498 0.00316 -1.10157 D20 3.06165 -0.00010 0.00000 0.01326 0.01321 3.07485 D21 1.01671 0.00047 0.00000 0.01696 0.01674 1.03345 D22 -0.97035 0.00008 0.00000 -0.00674 -0.00445 -0.97480 D23 -3.08962 -0.00060 0.00000 -0.02060 -0.01939 -3.10901 D24 1.14409 0.00009 0.00000 -0.01480 -0.01246 1.13163 D25 1.14747 -0.00008 0.00000 -0.01417 -0.01335 1.13412 D26 -0.97180 -0.00075 0.00000 -0.02804 -0.02829 -1.00009 D27 -3.02128 -0.00006 0.00000 -0.02223 -0.02136 -3.04263 D28 -3.08801 -0.00065 0.00000 -0.02033 -0.02021 -3.10822 D29 1.07591 -0.00133 0.00000 -0.03420 -0.03515 1.04076 D30 -0.97356 -0.00064 0.00000 -0.02839 -0.02822 -1.00179 D31 -1.62936 0.00056 0.00000 0.01054 0.01053 -1.61883 D32 0.12770 0.00492 0.00000 0.09631 0.09570 0.22340 D33 3.03404 -0.00414 0.00000 -0.09481 -0.09366 2.94038 D34 1.38785 -0.00452 0.00000 -0.09790 -0.09746 1.29039 D35 -3.13828 -0.00016 0.00000 -0.01213 -0.01229 3.13261 D36 -0.23194 -0.00921 0.00000 -0.20325 -0.20164 -0.43359 D37 1.59796 0.00146 0.00000 0.00861 0.00891 1.60688 D38 -3.04941 0.00414 0.00000 0.09387 0.09298 -2.95643 D39 -0.11397 -0.00524 0.00000 -0.11479 -0.11369 -0.22767 D40 -1.41884 0.00653 0.00000 0.11718 0.11685 -1.30200 D41 0.21696 0.00921 0.00000 0.20244 0.20092 0.41788 D42 -3.13078 -0.00017 0.00000 -0.00622 -0.00576 -3.13654 Item Value Threshold Converged? Maximum Force 0.009214 0.000450 NO RMS Force 0.003046 0.000300 NO Maximum Displacement 0.160970 0.001800 NO RMS Displacement 0.035450 0.001200 NO Predicted change in Energy=-1.191727D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000228 -0.165805 -0.168924 2 1 0 -0.112949 -0.458577 0.859207 3 6 0 0.226346 1.163217 -0.461530 4 1 0 0.080626 1.910780 0.294686 5 1 0 0.178701 1.499923 -1.477339 6 6 0 0.193575 -1.142727 -1.125649 7 1 0 0.129636 -0.889564 -2.164700 8 1 0 0.017843 -2.172914 -0.880532 9 6 0 2.576626 0.155394 -1.408688 10 1 0 2.701006 0.461344 -2.431741 11 6 0 2.341032 -1.178446 -1.138032 12 1 0 2.487827 -1.913505 -1.906309 13 1 0 2.398734 -1.533050 -0.128738 14 6 0 2.385681 1.120980 -0.442715 15 1 0 2.430423 0.852712 0.593526 16 1 0 2.568908 2.153621 -0.670819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074930 0.000000 3 C 1.379585 2.118887 0.000000 4 H 2.129243 2.443359 1.073288 0.000000 5 H 2.125704 3.062716 1.071219 1.821674 0.000000 6 C 1.381035 2.121714 2.399897 3.369571 2.665991 7 H 2.126926 3.064084 2.669091 3.727319 2.486870 8 H 2.129601 2.445967 3.368799 4.249898 3.724485 9 C 2.877562 3.571292 2.727019 3.494693 2.750003 10 H 3.579151 4.426617 3.240108 4.049772 2.889906 11 C 2.728756 3.244873 3.226908 4.087228 3.458969 12 H 3.501910 4.065579 4.082634 5.026345 4.143377 13 H 2.761520 2.905009 3.478487 4.172874 3.993270 14 C 2.724580 3.230039 2.159830 2.545746 2.466740 15 H 2.743496 2.873813 2.463232 2.594293 3.126918 16 H 3.497442 4.044368 2.551921 2.680060 2.605933 6 7 8 9 10 6 C 0.000000 7 H 1.071358 0.000000 8 H 1.073429 1.818948 0.000000 9 C 2.728399 2.766090 3.499620 0.000000 10 H 3.250559 2.916884 4.067546 1.075041 0.000000 11 C 2.147789 2.455152 2.540173 1.381264 2.119475 12 H 2.543053 2.583851 2.687067 2.129755 2.441605 13 H 2.451307 3.115770 2.577453 2.126209 3.061503 14 C 3.224297 3.478111 4.080206 1.379101 2.119144 15 H 3.455550 3.992112 4.140990 2.125203 3.062454 16 H 4.088397 4.176447 5.027010 2.130123 2.445833 11 12 13 14 15 11 C 0.000000 12 H 1.073364 0.000000 13 H 1.071331 1.820012 0.000000 14 C 2.402669 3.370555 2.672569 0.000000 15 H 2.670559 3.728864 2.492896 1.071338 0.000000 16 H 3.372372 4.251415 3.730196 1.073291 1.819371 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 -1.403813 0.002280 -0.314723 2 1 0 -1.769051 -0.004783 -1.325676 3 6 0 -1.050954 -1.194502 0.273883 4 1 0 -1.334113 -2.121935 -0.186156 5 1 0 -0.842173 -1.229739 1.323968 6 6 0 -1.037907 1.205295 0.256351 7 1 0 -0.843511 1.257084 1.308651 8 1 0 -1.315829 2.127813 -0.216904 9 6 0 1.404676 -0.009145 0.311871 10 1 0 1.780675 -0.016396 1.318988 11 6 0 1.047987 1.198640 -0.255506 12 1 0 1.335629 2.117462 0.218981 13 1 0 0.849637 1.252674 -1.306927 14 6 0 1.038824 -1.203957 -0.271650 15 1 0 0.825723 -1.240068 -1.320958 16 1 0 1.320141 -2.133786 0.184675 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5941408 3.8199247 2.4112688 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9176226996 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_Guess_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998054 0.000489 -0.009647 -0.061596 Ang= 7.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724575. 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. SCF Done: E(RHF) = -231.615470138 A.U. after 13 cycles NFock= 13 Conv=0.76D-08 -V/T= 2.0017 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 -0.011095547 0.003045778 -0.004768905 2 1 0.000217356 -0.000210175 0.000081959 3 6 0.012706990 -0.002659684 0.005538982 4 1 -0.001351697 0.001608185 -0.001036745 5 1 -0.003335778 0.001598395 0.000173546 6 6 0.014600482 -0.002347293 0.003831042 7 1 -0.003635838 -0.000960006 -0.000597692 8 1 -0.001312282 -0.000752761 -0.001523788 9 6 0.011550888 -0.000802119 0.004141441 10 1 -0.000545087 0.000249213 -0.000133097 11 6 -0.014938089 0.001424721 -0.003476549 12 1 0.001336093 -0.001519065 0.000916789 13 1 0.003663795 -0.001534648 -0.000118299 14 6 -0.012276809 0.001020441 -0.004945786 15 1 0.003329114 0.001138257 0.000655943 16 1 0.001086410 0.000700760 0.001261160 ------------------------------------------------------------------- Cartesian Forces: Max 0.014938089 RMS 0.005057990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004054916 RMS 0.001346818 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06289 0.00890 0.01433 0.01544 0.01630 Eigenvalues --- 0.01697 0.02506 0.03289 0.03500 0.03808 Eigenvalues --- 0.04010 0.04104 0.05466 0.05621 0.06030 Eigenvalues --- 0.06139 0.06181 0.06395 0.06805 0.06949 Eigenvalues --- 0.07228 0.07684 0.10739 0.13088 0.14248 Eigenvalues --- 0.14408 0.14988 0.17146 0.33939 0.38974 Eigenvalues --- 0.39000 0.39634 0.39746 0.39821 0.39880 Eigenvalues --- 0.40311 0.40350 0.40500 0.40527 0.45377 Eigenvalues --- 0.48392 0.53869 Eigenvectors required to have negative eigenvalues: R6 R9 D42 R2 D11 1 -0.55839 0.54692 -0.16560 0.14700 -0.14578 R12 R11 D39 R3 D8 1 0.14329 -0.14253 -0.14148 -0.14059 -0.13823 RFO step: Lambda0=3.634083879D-05 Lambda=-5.65556405D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02277865 RMS(Int)= 0.00142179 Iteration 2 RMS(Cart)= 0.00105173 RMS(Int)= 0.00112609 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00112609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03132 0.00011 0.00000 0.00101 0.00101 2.03233 R2 2.60704 0.00093 0.00000 0.01105 0.01106 2.61809 R3 2.60978 0.00251 0.00000 0.00709 0.00698 2.61676 R4 2.02822 0.00057 0.00000 0.00287 0.00287 2.03109 R5 2.02431 0.00049 0.00000 0.00347 0.00347 2.02778 R6 4.08149 -0.00276 0.00000 -0.18649 -0.18658 3.89491 R7 2.02457 0.00057 0.00000 0.00356 0.00356 2.02814 R8 2.02849 0.00059 0.00000 0.00305 0.00305 2.03154 R9 4.05873 -0.00405 0.00000 -0.16218 -0.16209 3.89664 R10 2.03153 0.00013 0.00000 0.00069 0.00069 2.03222 R11 2.61021 0.00253 0.00000 0.00695 0.00695 2.61716 R12 2.60612 0.00126 0.00000 0.01322 0.01334 2.61946 R13 2.02836 0.00057 0.00000 0.00325 0.00325 2.03161 R14 2.02452 0.00059 0.00000 0.00355 0.00355 2.02807 R15 2.02453 0.00049 0.00000 0.00342 0.00342 2.02796 R16 2.02823 0.00059 0.00000 0.00306 0.00306 2.03129 A1 2.07426 -0.00060 0.00000 -0.00572 -0.00582 2.06844 A2 2.07676 -0.00100 0.00000 -0.00830 -0.00845 2.06830 A3 2.10770 0.00122 0.00000 -0.00361 -0.00661 2.10109 A4 2.09353 0.00089 0.00000 -0.00387 -0.00685 2.08668 A5 2.09050 -0.00077 0.00000 -0.01613 -0.01960 2.07090 A6 1.71480 0.00084 0.00000 0.05306 0.05293 1.76773 A7 2.02992 -0.00119 0.00000 -0.03097 -0.03357 1.99636 A8 1.71451 0.00102 0.00000 0.03916 0.03888 1.75339 A9 1.62971 0.00078 0.00000 0.03599 0.03636 1.66606 A10 2.09017 -0.00085 0.00000 -0.01263 -0.01527 2.07490 A11 2.09177 0.00072 0.00000 -0.00365 -0.00506 2.08670 A12 1.72751 0.00074 0.00000 0.03716 0.03715 1.76465 A13 2.02470 -0.00102 0.00000 -0.02694 -0.02875 1.99595 A14 1.62884 0.00121 0.00000 0.03750 0.03784 1.66668 A15 1.72040 0.00078 0.00000 0.02907 0.02875 1.74915 A16 2.07262 -0.00030 0.00000 -0.00334 -0.00372 2.06890 A17 2.07524 -0.00059 0.00000 -0.00618 -0.00645 2.06879 A18 2.11210 0.00051 0.00000 -0.00846 -0.01140 2.10070 A19 1.72704 0.00094 0.00000 0.04315 0.04327 1.77030 A20 1.72365 0.00055 0.00000 0.02371 0.02336 1.74701 A21 1.62475 0.00137 0.00000 0.04024 0.04046 1.66521 A22 2.09177 0.00062 0.00000 -0.00484 -0.00632 2.08545 A23 2.08868 -0.00069 0.00000 -0.01050 -0.01353 2.07515 A24 2.02671 -0.00113 0.00000 -0.02919 -0.03095 1.99576 A25 1.71734 0.00091 0.00000 0.04443 0.04460 1.76193 A26 1.62590 0.00087 0.00000 0.04351 0.04379 1.66969 A27 1.72137 0.00070 0.00000 0.03905 0.03889 1.76026 A28 2.09023 -0.00075 0.00000 -0.01576 -0.01922 2.07101 A29 2.09571 0.00069 0.00000 -0.00781 -0.01040 2.08531 A30 2.02568 -0.00096 0.00000 -0.02753 -0.03035 1.99533 D1 -0.22796 -0.00175 0.00000 -0.08023 -0.07960 -0.30756 D2 -2.96418 0.00150 0.00000 0.06929 0.06847 -2.89571 D3 1.59611 0.00026 0.00000 -0.00113 -0.00080 1.59532 D4 -3.13137 0.00021 0.00000 0.00534 0.00582 -3.12555 D5 0.41560 0.00346 0.00000 0.15486 0.15389 0.56949 D6 -1.30729 0.00222 0.00000 0.08444 0.08463 -1.22267 D7 2.94799 -0.00157 0.00000 -0.06171 -0.06117 2.88682 D8 0.23288 0.00174 0.00000 0.05912 0.05875 0.29163 D9 -1.60575 0.00009 0.00000 0.00178 0.00172 -1.60404 D10 -0.43213 -0.00347 0.00000 -0.14706 -0.14623 -0.57836 D11 3.13595 -0.00017 0.00000 -0.02623 -0.02631 3.10964 D12 1.29732 -0.00181 0.00000 -0.08357 -0.08335 1.21397 D13 1.00585 -0.00154 0.00000 -0.02810 -0.02902 0.97683 D14 -1.10091 -0.00109 0.00000 -0.02762 -0.02836 -1.12927 D15 3.14087 -0.00037 0.00000 -0.01357 -0.01389 3.12698 D16 3.13609 -0.00012 0.00000 -0.00801 -0.00805 3.12804 D17 1.02933 0.00033 0.00000 -0.00754 -0.00739 1.02194 D18 -1.01207 0.00104 0.00000 0.00652 0.00708 -1.00499 D19 -1.10157 -0.00104 0.00000 -0.02716 -0.02788 -1.12945 D20 3.07485 -0.00059 0.00000 -0.02668 -0.02722 3.04763 D21 1.03345 0.00012 0.00000 -0.01263 -0.01275 1.02070 D22 -0.97480 0.00124 0.00000 0.00907 0.00989 -0.96491 D23 -3.10901 0.00017 0.00000 -0.00472 -0.00440 -3.11341 D24 1.13163 0.00097 0.00000 0.01372 0.01453 1.14616 D25 1.13412 0.00075 0.00000 0.01033 0.01090 1.14502 D26 -1.00009 -0.00033 0.00000 -0.00346 -0.00338 -1.00347 D27 -3.04263 0.00048 0.00000 0.01498 0.01555 -3.02709 D28 -3.10822 0.00005 0.00000 -0.00561 -0.00535 -3.11357 D29 1.04076 -0.00102 0.00000 -0.01940 -0.01964 1.02112 D30 -1.00179 -0.00022 0.00000 -0.00096 -0.00071 -1.00250 D31 -1.61883 0.00046 0.00000 0.01559 0.01560 -1.60323 D32 0.22340 0.00192 0.00000 0.07002 0.06969 0.29309 D33 2.94038 -0.00154 0.00000 -0.05511 -0.05454 2.88584 D34 1.29039 -0.00151 0.00000 -0.07382 -0.07360 1.21679 D35 3.13261 -0.00005 0.00000 -0.01939 -0.01950 3.11311 D36 -0.43359 -0.00351 0.00000 -0.14452 -0.14374 -0.57732 D37 1.60688 0.00005 0.00000 -0.00647 -0.00616 1.60072 D38 -2.95643 0.00145 0.00000 0.06766 0.06695 -2.88948 D39 -0.22767 -0.00159 0.00000 -0.07919 -0.07845 -0.30611 D40 -1.30200 0.00198 0.00000 0.08270 0.08267 -1.21932 D41 0.41788 0.00338 0.00000 0.15683 0.15578 0.57366 D42 -3.13654 0.00035 0.00000 0.00998 0.01039 -3.12615 Item Value Threshold Converged? Maximum Force 0.004055 0.000450 NO RMS Force 0.001347 0.000300 NO Maximum Displacement 0.098087 0.001800 NO RMS Displacement 0.022778 0.001200 NO Predicted change in Energy=-3.507147D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012231 -0.167290 -0.176993 2 1 0 -0.138608 -0.465188 0.848634 3 6 0 0.278251 1.159708 -0.449256 4 1 0 0.095063 1.907283 0.300936 5 1 0 0.180177 1.511352 -1.458300 6 6 0 0.234714 -1.146874 -1.124045 7 1 0 0.127813 -0.901753 -2.163438 8 1 0 0.031903 -2.175889 -0.888007 9 6 0 2.586855 0.153370 -1.404610 10 1 0 2.715471 0.456142 -2.428467 11 6 0 2.296493 -1.174434 -1.138751 12 1 0 2.469655 -1.916174 -1.897458 13 1 0 2.399999 -1.536806 -0.133888 14 6 0 2.339120 1.129118 -0.451731 15 1 0 2.442536 0.873698 0.585436 16 1 0 2.556575 2.157119 -0.678360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075464 0.000000 3 C 1.385436 2.120984 0.000000 4 H 2.131615 2.446056 1.074809 0.000000 5 H 2.120521 3.054550 1.073053 1.805247 0.000000 6 C 1.384729 2.120266 2.403655 3.373122 2.679715 7 H 2.122501 3.055183 2.685270 3.736963 2.514565 8 H 2.131187 2.443664 3.373336 4.253218 3.734028 9 C 2.892250 3.589968 2.693523 3.492009 2.763891 10 H 3.591401 4.442297 3.217503 4.052405 2.912457 11 C 2.696205 3.222180 3.161791 4.051663 3.434291 12 H 3.489749 4.055787 4.044822 5.009036 4.145178 13 H 2.774217 2.925447 3.445643 4.166959 3.996617 14 C 2.699074 3.220542 2.061097 2.491553 2.412534 15 H 2.773235 2.919622 2.415888 2.580672 3.114760 16 H 3.500430 4.058597 2.497614 2.660917 2.583135 6 7 8 9 10 6 C 0.000000 7 H 1.073243 0.000000 8 H 1.075043 1.805366 0.000000 9 C 2.702206 2.781364 3.495727 0.000000 10 H 3.228828 2.934295 4.062282 1.075404 0.000000 11 C 2.062015 2.414024 2.488805 1.384939 2.120775 12 H 2.486956 2.565934 2.651240 2.130645 2.443415 13 H 2.412657 3.112104 2.566125 2.122816 3.055561 14 C 3.171856 3.456046 4.054214 1.386159 2.121797 15 H 3.446667 4.008300 4.157182 2.121316 3.054907 16 H 4.062763 4.178640 5.019250 2.131517 2.445700 11 12 13 14 15 11 C 0.000000 12 H 1.075081 0.000000 13 H 1.073208 1.805256 0.000000 14 C 2.404197 3.373569 2.685494 0.000000 15 H 2.681230 3.734820 2.515903 1.073149 0.000000 16 H 3.373255 4.252701 3.737117 1.074911 1.804814 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 -1.416431 -0.046605 -0.287940 2 1 0 -1.806197 -0.062912 -1.290158 3 6 0 -0.955410 -1.231824 0.261738 4 1 0 -1.244134 -2.168468 -0.179342 5 1 0 -0.782123 -1.275170 1.319819 6 6 0 -1.039885 1.170336 0.254960 7 1 0 -0.877289 1.237586 1.313681 8 1 0 -1.381524 2.082481 -0.200005 9 6 0 1.416385 0.044481 0.288229 10 1 0 1.808326 0.055645 1.289604 11 6 0 0.956917 1.232342 -0.255768 12 1 0 1.238449 2.165737 0.197346 13 1 0 0.788937 1.287250 -1.314325 14 6 0 1.037367 -1.170504 -0.260946 15 1 0 0.871024 -1.227307 -1.319601 16 1 0 1.390877 -2.084201 0.181344 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6104894 3.9476973 2.4497720 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1670332863 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_Guess_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999811 0.000350 -0.005952 -0.018526 Ang= 2.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724581. 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. SCF Done: E(RHF) = -231.618965371 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0017 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 -0.001542046 -0.000141986 0.000330035 2 1 0.000139717 -0.000028415 0.000175735 3 6 0.003828657 0.001419910 -0.000098653 4 1 0.000211459 0.000351690 0.000303502 5 1 -0.000747930 0.001069224 -0.000153701 6 6 0.003525518 -0.000951115 -0.000542138 7 1 -0.000466315 -0.000503783 -0.000445043 8 1 -0.000099930 -0.000249459 -0.000014864 9 6 0.001502108 -0.000138254 0.000303699 10 1 -0.000244224 0.000080520 -0.000185362 11 6 -0.003081202 -0.001352841 -0.000535296 12 1 0.000147198 -0.000280524 -0.000077173 13 1 0.000520593 -0.000648693 0.000104814 14 6 -0.003514561 0.000187805 0.000265193 15 1 0.000445284 0.000674311 0.000657673 16 1 -0.000624328 0.000511610 -0.000088419 ------------------------------------------------------------------- Cartesian Forces: Max 0.003828657 RMS 0.001160903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002897055 RMS 0.000653155 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06249 0.00886 0.01334 0.01535 0.01619 Eigenvalues --- 0.01801 0.02476 0.03253 0.03467 0.03730 Eigenvalues --- 0.03943 0.04062 0.05383 0.05547 0.05972 Eigenvalues --- 0.06113 0.06150 0.06351 0.06720 0.06893 Eigenvalues --- 0.07160 0.07606 0.10707 0.12941 0.13862 Eigenvalues --- 0.14073 0.14796 0.16783 0.33803 0.38960 Eigenvalues --- 0.38999 0.39634 0.39745 0.39819 0.39878 Eigenvalues --- 0.40311 0.40349 0.40499 0.40526 0.45287 Eigenvalues --- 0.48371 0.53873 Eigenvectors required to have negative eigenvalues: R6 R9 D42 R2 R12 1 0.56582 -0.54466 0.16144 -0.14870 -0.14405 D11 R11 R3 D39 D8 1 0.14386 0.14322 0.14046 0.13847 0.13351 RFO step: Lambda0=3.483014229D-06 Lambda=-6.78039921D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01448780 RMS(Int)= 0.00016686 Iteration 2 RMS(Cart)= 0.00014614 RMS(Int)= 0.00008985 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03233 0.00016 0.00000 0.00068 0.00068 2.03301 R2 2.61809 0.00219 0.00000 0.00614 0.00614 2.62424 R3 2.61676 0.00225 0.00000 0.00755 0.00754 2.62429 R4 2.03109 0.00042 0.00000 0.00212 0.00212 2.03321 R5 2.02778 0.00056 0.00000 0.00226 0.00226 2.03003 R6 3.89491 -0.00290 0.00000 -0.07595 -0.07595 3.81896 R7 2.02814 0.00036 0.00000 0.00148 0.00148 2.02962 R8 2.03154 0.00025 0.00000 0.00151 0.00151 2.03305 R9 3.89664 -0.00194 0.00000 -0.07680 -0.07680 3.81984 R10 2.03222 0.00017 0.00000 0.00080 0.00080 2.03302 R11 2.61716 0.00178 0.00000 0.00679 0.00679 2.62395 R12 2.61946 0.00188 0.00000 0.00534 0.00535 2.62481 R13 2.03161 0.00027 0.00000 0.00153 0.00153 2.03314 R14 2.02807 0.00037 0.00000 0.00172 0.00172 2.02979 R15 2.02796 0.00052 0.00000 0.00211 0.00211 2.03007 R16 2.03129 0.00038 0.00000 0.00203 0.00203 2.03332 A1 2.06844 -0.00018 0.00000 -0.00493 -0.00499 2.06345 A2 2.06830 -0.00028 0.00000 -0.00587 -0.00594 2.06237 A3 2.10109 0.00041 0.00000 0.00237 0.00210 2.10319 A4 2.08668 0.00037 0.00000 -0.00677 -0.00685 2.07983 A5 2.07090 0.00001 0.00000 0.00282 0.00256 2.07346 A6 1.76773 -0.00047 0.00000 0.01144 0.01134 1.77907 A7 1.99636 -0.00039 0.00000 -0.01242 -0.01255 1.98380 A8 1.75339 -0.00003 0.00000 0.00469 0.00475 1.75814 A9 1.66606 0.00053 0.00000 0.01473 0.01468 1.68074 A10 2.07490 -0.00011 0.00000 0.00062 0.00032 2.07522 A11 2.08670 0.00020 0.00000 -0.00963 -0.00978 2.07692 A12 1.76465 0.00012 0.00000 0.01244 0.01239 1.77704 A13 1.99595 -0.00023 0.00000 -0.00965 -0.00987 1.98608 A14 1.66668 0.00036 0.00000 0.01342 0.01339 1.68007 A15 1.74915 -0.00023 0.00000 0.00988 0.00997 1.75911 A16 2.06890 -0.00025 0.00000 -0.00555 -0.00565 2.06326 A17 2.06879 -0.00035 0.00000 -0.00620 -0.00628 2.06251 A18 2.10070 0.00055 0.00000 0.00278 0.00251 2.10321 A19 1.77030 -0.00054 0.00000 0.00835 0.00828 1.77858 A20 1.74701 0.00027 0.00000 0.00952 0.00956 1.75657 A21 1.66521 0.00041 0.00000 0.01524 0.01525 1.68045 A22 2.08545 0.00034 0.00000 -0.00684 -0.00694 2.07851 A23 2.07515 -0.00011 0.00000 0.00002 -0.00022 2.07493 A24 1.99576 -0.00030 0.00000 -0.01051 -0.01072 1.98504 A25 1.76193 0.00042 0.00000 0.01434 0.01427 1.77620 A26 1.66969 0.00030 0.00000 0.01229 0.01219 1.68188 A27 1.76026 -0.00088 0.00000 -0.00401 -0.00395 1.75632 A28 2.07101 -0.00008 0.00000 0.00383 0.00359 2.07460 A29 2.08531 0.00038 0.00000 -0.00591 -0.00591 2.07940 A30 1.99533 -0.00023 0.00000 -0.01010 -0.01012 1.98520 D1 -0.30756 0.00013 0.00000 -0.01321 -0.01316 -0.32072 D2 -2.89571 0.00027 0.00000 0.02271 0.02268 -2.87303 D3 1.59532 -0.00008 0.00000 -0.00260 -0.00262 1.59269 D4 -3.12555 0.00034 0.00000 0.01708 0.01714 -3.10841 D5 0.56949 0.00048 0.00000 0.05300 0.05297 0.62246 D6 -1.22267 0.00013 0.00000 0.02769 0.02767 -1.19500 D7 2.88682 -0.00009 0.00000 -0.01447 -0.01442 2.87239 D8 0.29163 0.00026 0.00000 0.02571 0.02562 0.31725 D9 -1.60404 0.00037 0.00000 0.00925 0.00927 -1.59477 D10 -0.57836 -0.00028 0.00000 -0.04459 -0.04453 -0.62289 D11 3.10964 0.00007 0.00000 -0.00441 -0.00449 3.10515 D12 1.21397 0.00018 0.00000 -0.02087 -0.02084 1.19313 D13 0.97683 -0.00042 0.00000 -0.01688 -0.01684 0.95999 D14 -1.12927 -0.00052 0.00000 -0.02767 -0.02772 -1.15699 D15 3.12698 -0.00018 0.00000 -0.01959 -0.01957 3.10741 D16 3.12804 -0.00021 0.00000 -0.01848 -0.01845 3.10960 D17 1.02194 -0.00030 0.00000 -0.02927 -0.02932 0.99262 D18 -1.00499 0.00004 0.00000 -0.02118 -0.02117 -1.02616 D19 -1.12945 -0.00048 0.00000 -0.02671 -0.02672 -1.15617 D20 3.04763 -0.00058 0.00000 -0.03749 -0.03759 3.01004 D21 1.02070 -0.00023 0.00000 -0.02941 -0.02944 0.99126 D22 -0.96491 0.00044 0.00000 0.00615 0.00619 -0.95873 D23 -3.11341 0.00016 0.00000 0.00724 0.00727 -3.10613 D24 1.14616 0.00033 0.00000 0.01256 0.01260 1.15876 D25 1.14502 0.00046 0.00000 0.01349 0.01353 1.15855 D26 -1.00347 0.00018 0.00000 0.01459 0.01462 -0.98885 D27 -3.02709 0.00034 0.00000 0.01991 0.01995 -3.00714 D28 -3.11357 0.00026 0.00000 0.00876 0.00876 -3.10481 D29 1.02112 -0.00002 0.00000 0.00985 0.00985 1.03097 D30 -1.00250 0.00015 0.00000 0.01517 0.01517 -0.98732 D31 -1.60323 0.00002 0.00000 0.01107 0.01110 -1.59213 D32 0.29309 0.00013 0.00000 0.02545 0.02539 0.31848 D33 2.88584 -0.00010 0.00000 -0.01217 -0.01212 2.87373 D34 1.21679 -0.00024 0.00000 -0.02135 -0.02131 1.19548 D35 3.11311 -0.00013 0.00000 -0.00697 -0.00703 3.10608 D36 -0.57732 -0.00035 0.00000 -0.04459 -0.04453 -0.62185 D37 1.60072 -0.00052 0.00000 -0.00797 -0.00796 1.59276 D38 -2.88948 0.00006 0.00000 0.01648 0.01650 -2.87298 D39 -0.30611 0.00011 0.00000 -0.01026 -0.01022 -0.31634 D40 -1.21932 -0.00029 0.00000 0.02433 0.02433 -1.19499 D41 0.57366 0.00030 0.00000 0.04878 0.04879 0.62245 D42 -3.12615 0.00035 0.00000 0.02204 0.02206 -3.10409 Item Value Threshold Converged? Maximum Force 0.002897 0.000450 NO RMS Force 0.000653 0.000300 NO Maximum Displacement 0.043704 0.001800 NO RMS Displacement 0.014472 0.001200 NO Predicted change in Energy=-3.497224D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008707 -0.165295 -0.185048 2 1 0 -0.135786 -0.466258 0.839973 3 6 0 0.298749 1.163525 -0.446122 4 1 0 0.112472 1.903595 0.312312 5 1 0 0.183585 1.534218 -1.447786 6 6 0 0.256630 -1.148794 -1.128902 7 1 0 0.139195 -0.913968 -2.170345 8 1 0 0.039974 -2.174731 -0.888169 9 6 0 2.584141 0.148364 -1.397356 10 1 0 2.709698 0.449748 -2.422444 11 6 0 2.277738 -1.180606 -1.136628 12 1 0 2.461960 -1.918832 -1.897304 13 1 0 2.393268 -1.552992 -0.135774 14 6 0 2.319390 1.131444 -0.452497 15 1 0 2.438031 0.895362 0.588770 16 1 0 2.533447 2.158601 -0.690978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075823 0.000000 3 C 1.388687 2.121097 0.000000 4 H 2.131281 2.440545 1.075930 0.000000 5 H 2.125990 3.055773 1.074248 1.799845 0.000000 6 C 1.388717 2.120452 2.411385 3.378603 2.702883 7 H 2.126921 3.055827 2.704511 3.755391 2.552974 8 H 2.129456 2.436442 3.377325 4.251959 3.753678 9 C 2.879398 3.575109 2.675521 3.480366 2.772328 10 H 3.574066 4.424840 3.198125 4.042048 2.916724 11 C 2.676601 3.200366 3.144542 4.037338 3.442755 12 H 3.480073 4.043630 4.035633 5.001345 4.161324 13 H 2.774458 2.920477 3.444240 4.165430 4.016832 14 C 2.678264 3.201721 2.020906 2.460008 2.390499 15 H 2.776746 2.922609 2.391535 2.549743 3.104549 16 H 3.481237 4.044564 2.458457 2.633010 2.546461 6 7 8 9 10 6 C 0.000000 7 H 1.074029 0.000000 8 H 1.075844 1.800929 0.000000 9 C 2.678058 2.775576 3.482647 0.000000 10 H 3.200958 2.920746 4.045901 1.075827 0.000000 11 C 2.021374 2.390195 2.461220 1.388532 2.120841 12 H 2.459041 2.545494 2.636257 2.130299 2.438712 13 H 2.390587 3.103011 2.547676 2.126649 3.056135 14 C 3.148330 3.447892 4.039349 1.388991 2.120788 15 H 3.447823 4.021323 4.166233 2.126981 3.056106 16 H 4.039126 4.166732 5.003405 2.131336 2.439103 11 12 13 14 15 11 C 0.000000 12 H 1.075892 0.000000 13 H 1.074117 1.800429 0.000000 14 C 2.411502 3.378161 2.704065 0.000000 15 H 2.704133 3.755106 2.553704 1.074266 0.000000 16 H 3.378505 4.252740 3.755506 1.075986 1.800731 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 -1.412638 -0.023340 -0.277458 2 1 0 -1.805632 -0.029823 -1.278912 3 6 0 -0.956114 -1.221125 0.256721 4 1 0 -1.266742 -2.147940 -0.192891 5 1 0 -0.798126 -1.287985 1.317183 6 6 0 -0.998143 1.189894 0.256200 7 1 0 -0.842510 1.264603 1.316263 8 1 0 -1.340052 2.103385 -0.197752 9 6 0 1.412337 0.023226 0.277770 10 1 0 1.803906 0.029326 1.279788 11 6 0 0.956905 1.221254 -0.256397 12 1 0 1.266221 2.146948 0.196326 13 1 0 0.799346 1.289968 -1.316671 14 6 0 0.998135 -1.189896 -0.257083 15 1 0 0.843622 -1.263352 -1.317638 16 1 0 1.337073 -2.105202 0.195778 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5938580 4.0321625 2.4716012 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7849550870 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_Guess_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.000154 -0.001864 0.008112 Ang= -0.95 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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. SCF Done: E(RHF) = -231.619314909 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0017 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 -0.000055530 -0.000195771 0.000496157 2 1 -0.000087176 0.000049736 0.000046136 3 6 -0.000037053 0.000895242 -0.000686944 4 1 0.000204280 -0.000214120 0.000321305 5 1 -0.000106499 -0.000025519 -0.000064208 6 6 -0.000020434 -0.000034894 -0.000455747 7 1 -0.000195182 0.000069137 -0.000116460 8 1 0.000260202 -0.000153375 0.000065012 9 6 0.000176529 0.000357109 -0.000341135 10 1 0.000074749 -0.000036758 -0.000036159 11 6 0.000045486 -0.000780884 0.000427307 12 1 -0.000129637 0.000075863 -0.000200512 13 1 0.000176780 0.000040847 0.000112442 14 6 -0.000373481 0.000080802 0.000689077 15 1 0.000113583 -0.000053648 -0.000016648 16 1 -0.000046617 -0.000073765 -0.000239624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000895242 RMS 0.000289780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000496356 RMS 0.000134919 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06230 0.00869 0.01326 0.01535 0.01623 Eigenvalues --- 0.01823 0.02467 0.03241 0.03472 0.03708 Eigenvalues --- 0.03929 0.04040 0.05356 0.05530 0.05990 Eigenvalues --- 0.06108 0.06148 0.06341 0.06691 0.06877 Eigenvalues --- 0.07144 0.07597 0.10671 0.12897 0.13707 Eigenvalues --- 0.13944 0.14714 0.16660 0.33766 0.38955 Eigenvalues --- 0.38998 0.39634 0.39745 0.39817 0.39877 Eigenvalues --- 0.40311 0.40349 0.40499 0.40525 0.45261 Eigenvalues --- 0.48363 0.53844 Eigenvectors required to have negative eigenvalues: R6 R9 D42 R2 R12 1 -0.56905 0.54330 -0.16014 0.14898 0.14451 R11 D11 R3 D39 D8 1 -0.14359 -0.14270 -0.14096 -0.13780 -0.13107 RFO step: Lambda0=1.309190343D-07 Lambda=-1.65078065D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00224569 RMS(Int)= 0.00000479 Iteration 2 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000200 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03301 0.00004 0.00000 0.00007 0.00007 2.03308 R2 2.62424 0.00050 0.00000 0.00114 0.00114 2.62538 R3 2.62429 0.00048 0.00000 0.00105 0.00105 2.62535 R4 2.03321 0.00004 0.00000 0.00016 0.00016 2.03337 R5 2.03003 0.00006 0.00000 0.00010 0.00010 2.03013 R6 3.81896 -0.00005 0.00000 -0.00073 -0.00073 3.81823 R7 2.02962 0.00015 0.00000 0.00050 0.00050 2.03012 R8 2.03305 0.00011 0.00000 0.00024 0.00024 2.03329 R9 3.81984 0.00010 0.00000 -0.00178 -0.00178 3.81807 R10 2.03302 0.00003 0.00000 0.00004 0.00004 2.03306 R11 2.62395 0.00046 0.00000 0.00135 0.00135 2.62530 R12 2.62481 0.00029 0.00000 0.00054 0.00054 2.62536 R13 2.03314 0.00007 0.00000 0.00016 0.00016 2.03330 R14 2.02979 0.00011 0.00000 0.00032 0.00032 2.03011 R15 2.03007 0.00001 0.00000 -0.00005 -0.00005 2.03001 R16 2.03332 -0.00003 0.00000 -0.00003 -0.00003 2.03329 A1 2.06345 -0.00003 0.00000 -0.00077 -0.00077 2.06268 A2 2.06237 0.00006 0.00000 0.00028 0.00028 2.06265 A3 2.10319 -0.00003 0.00000 0.00004 0.00004 2.10323 A4 2.07983 -0.00009 0.00000 -0.00206 -0.00206 2.07777 A5 2.07346 0.00003 0.00000 0.00113 0.00113 2.07459 A6 1.77907 -0.00019 0.00000 -0.00135 -0.00135 1.77772 A7 1.98380 0.00012 0.00000 0.00209 0.00210 1.98590 A8 1.75814 -0.00007 0.00000 -0.00282 -0.00283 1.75531 A9 1.68074 0.00017 0.00000 0.00236 0.00236 1.68310 A10 2.07522 -0.00007 0.00000 -0.00142 -0.00142 2.07380 A11 2.07692 0.00008 0.00000 0.00135 0.00134 2.07827 A12 1.77704 0.00002 0.00000 0.00019 0.00019 1.77723 A13 1.98608 0.00002 0.00000 0.00033 0.00033 1.98642 A14 1.68007 0.00021 0.00000 0.00466 0.00466 1.68474 A15 1.75911 -0.00028 0.00000 -0.00530 -0.00530 1.75381 A16 2.06326 0.00000 0.00000 -0.00026 -0.00026 2.06300 A17 2.06251 0.00002 0.00000 0.00005 0.00004 2.06255 A18 2.10321 -0.00003 0.00000 -0.00033 -0.00033 2.10287 A19 1.77858 -0.00014 0.00000 -0.00059 -0.00059 1.77799 A20 1.75657 -0.00001 0.00000 -0.00161 -0.00161 1.75496 A21 1.68045 0.00014 0.00000 0.00377 0.00377 1.68423 A22 2.07851 -0.00003 0.00000 -0.00078 -0.00078 2.07773 A23 2.07493 -0.00003 0.00000 -0.00126 -0.00126 2.07367 A24 1.98504 0.00007 0.00000 0.00126 0.00126 1.98630 A25 1.77620 0.00013 0.00000 0.00180 0.00181 1.77801 A26 1.68188 0.00012 0.00000 0.00174 0.00174 1.68362 A27 1.75632 -0.00014 0.00000 -0.00057 -0.00057 1.75575 A28 2.07460 -0.00005 0.00000 -0.00020 -0.00020 2.07440 A29 2.07940 -0.00011 0.00000 -0.00296 -0.00296 2.07644 A30 1.98520 0.00010 0.00000 0.00157 0.00157 1.98677 D1 -0.32072 0.00018 0.00000 0.00410 0.00410 -0.31662 D2 -2.87303 0.00003 0.00000 0.00127 0.00128 -2.87176 D3 1.59269 -0.00007 0.00000 -0.00111 -0.00111 1.59158 D4 -3.10841 0.00017 0.00000 0.00548 0.00547 -3.10294 D5 0.62246 0.00003 0.00000 0.00265 0.00265 0.62511 D6 -1.19500 -0.00007 0.00000 0.00026 0.00026 -1.19474 D7 2.87239 -0.00006 0.00000 -0.00155 -0.00155 2.87085 D8 0.31725 -0.00012 0.00000 -0.00212 -0.00212 0.31513 D9 -1.59477 0.00018 0.00000 0.00364 0.00364 -1.59113 D10 -0.62289 -0.00007 0.00000 -0.00313 -0.00313 -0.62602 D11 3.10515 -0.00013 0.00000 -0.00370 -0.00370 3.10145 D12 1.19313 0.00017 0.00000 0.00206 0.00206 1.19520 D13 0.95999 0.00010 0.00000 -0.00113 -0.00113 0.95885 D14 -1.15699 0.00008 0.00000 -0.00193 -0.00194 -1.15892 D15 3.10741 -0.00003 0.00000 -0.00390 -0.00390 3.10351 D16 3.10960 -0.00009 0.00000 -0.00492 -0.00492 3.10468 D17 0.99262 -0.00011 0.00000 -0.00572 -0.00572 0.98691 D18 -1.02616 -0.00022 0.00000 -0.00768 -0.00768 -1.03384 D19 -1.15617 0.00006 0.00000 -0.00272 -0.00272 -1.15889 D20 3.01004 0.00004 0.00000 -0.00352 -0.00352 3.00652 D21 0.99126 -0.00007 0.00000 -0.00549 -0.00549 0.98577 D22 -0.95873 -0.00003 0.00000 -0.00143 -0.00143 -0.96016 D23 -3.10613 0.00006 0.00000 0.00022 0.00022 -3.10591 D24 1.15876 -0.00005 0.00000 -0.00173 -0.00173 1.15703 D25 1.15855 -0.00003 0.00000 -0.00143 -0.00142 1.15713 D26 -0.98885 0.00005 0.00000 0.00023 0.00023 -0.98862 D27 -3.00714 -0.00005 0.00000 -0.00173 -0.00172 -3.00887 D28 -3.10481 -0.00002 0.00000 -0.00099 -0.00099 -3.10580 D29 1.03097 0.00007 0.00000 0.00067 0.00066 1.03163 D30 -0.98732 -0.00004 0.00000 -0.00129 -0.00129 -0.98862 D31 -1.59213 -0.00001 0.00000 0.00100 0.00100 -1.59113 D32 0.31848 -0.00013 0.00000 -0.00168 -0.00168 0.31680 D33 2.87373 -0.00009 0.00000 -0.00270 -0.00270 2.87103 D34 1.19548 -0.00001 0.00000 -0.00071 -0.00071 1.19477 D35 3.10608 -0.00013 0.00000 -0.00339 -0.00339 3.10270 D36 -0.62185 -0.00009 0.00000 -0.00441 -0.00440 -0.62626 D37 1.59276 -0.00015 0.00000 -0.00083 -0.00083 1.59193 D38 -2.87298 0.00006 0.00000 0.00230 0.00230 -2.87068 D39 -0.31634 -0.00002 0.00000 -0.00010 -0.00010 -0.31643 D40 -1.19499 -0.00015 0.00000 0.00094 0.00094 -1.19406 D41 0.62245 0.00006 0.00000 0.00407 0.00407 0.62651 D42 -3.10409 -0.00002 0.00000 0.00166 0.00167 -3.10242 Item Value Threshold Converged? Maximum Force 0.000496 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.008924 0.001800 NO RMS Displacement 0.002246 0.001200 NO Predicted change in Energy=-8.187712D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009152 -0.164870 -0.185996 2 1 0 -0.134927 -0.465845 0.839221 3 6 0 0.297704 1.164825 -0.446545 4 1 0 0.114708 1.902212 0.315411 5 1 0 0.180629 1.537621 -1.447261 6 6 0 0.257147 -1.148248 -1.130525 7 1 0 0.136608 -0.912496 -2.171678 8 1 0 0.044696 -2.175300 -0.890228 9 6 0 2.584723 0.147419 -1.396293 10 1 0 2.710934 0.448035 -2.421548 11 6 0 2.277295 -1.181953 -1.135012 12 1 0 2.460359 -1.919846 -1.896411 13 1 0 2.394935 -1.553457 -0.133895 14 6 0 2.317936 1.131209 -0.452323 15 1 0 2.437968 0.896591 0.589086 16 1 0 2.532221 2.157484 -0.694299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075860 0.000000 3 C 1.389293 2.121190 0.000000 4 H 2.130629 2.438112 1.076013 0.000000 5 H 2.127271 3.056379 1.074298 1.801190 0.000000 6 C 1.389274 2.121155 2.412422 3.378805 2.705563 7 H 2.126764 3.055936 2.705051 3.756152 2.555346 8 H 2.130885 2.438339 3.378950 4.252596 3.756933 9 C 2.879329 3.573530 2.677236 3.479972 2.777576 10 H 3.573823 4.423428 3.199704 4.043014 2.922136 11 C 2.676365 3.198316 3.146448 4.036407 3.448129 12 H 3.479073 4.041450 4.036631 5.000237 4.165692 13 H 2.776784 2.920626 3.447490 4.164488 4.022791 14 C 2.676955 3.199250 2.020520 2.457249 2.392311 15 H 2.777742 2.922086 2.392741 2.546312 3.106961 16 H 3.479983 4.043169 2.457605 2.632308 2.545814 6 7 8 9 10 6 C 0.000000 7 H 1.074294 0.000000 8 H 1.075972 1.801454 0.000000 9 C 2.677125 2.778113 3.478917 0.000000 10 H 3.199364 2.922436 4.041738 1.075847 0.000000 11 C 2.020434 2.393705 2.455841 1.389248 2.121338 12 H 2.456846 2.547616 2.629275 2.130533 2.438322 13 H 2.393242 3.108607 2.546046 2.126652 3.056008 14 C 3.146860 3.448348 4.036382 1.389279 2.121090 15 H 3.448827 4.023789 4.165650 2.127093 3.056081 16 H 4.036598 4.164900 4.999919 2.129769 2.436708 11 12 13 14 15 11 C 0.000000 12 H 1.075977 0.000000 13 H 1.074287 1.801385 0.000000 14 C 2.412143 3.378552 2.704581 0.000000 15 H 2.705306 3.756397 2.554857 1.074237 0.000000 16 H 3.378026 4.251454 3.755528 1.075971 1.801614 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 -1.412473 -0.002462 -0.277895 2 1 0 -1.803261 -0.002869 -1.280272 3 6 0 -0.974986 -1.208032 0.256279 4 1 0 -1.296703 -2.128472 -0.198793 5 1 0 -0.821077 -1.279812 1.317069 6 6 0 -0.979479 1.204386 0.257004 7 1 0 -0.826885 1.275528 1.318023 8 1 0 -1.303213 2.124119 -0.197972 9 6 0 1.412722 0.002747 0.277783 10 1 0 1.803920 0.003502 1.279986 11 6 0 0.974519 1.207808 -0.256835 12 1 0 1.296138 2.128575 0.197563 13 1 0 0.821134 1.278227 -1.317781 14 6 0 0.979417 -1.204330 -0.256360 15 1 0 0.826335 -1.276625 -1.317173 16 1 0 1.305293 -2.122870 0.199495 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907889 4.0333466 2.4715942 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7565406922 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_Guess_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.000110 0.000246 0.007410 Ang= -0.85 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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. SCF Done: E(RHF) = -231.619321466 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0017 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 0.000020451 -0.000044357 0.000195984 2 1 -0.000013067 0.000011402 0.000009787 3 6 -0.000008822 0.000038286 -0.000148003 4 1 0.000005718 -0.000083257 0.000049086 5 1 0.000015322 -0.000033264 0.000006042 6 6 0.000101285 0.000096459 -0.000078986 7 1 0.000137413 -0.000059242 -0.000015729 8 1 -0.000119069 0.000051164 0.000083315 9 6 -0.000179739 0.000045734 -0.000128147 10 1 0.000021393 -0.000021905 -0.000016278 11 6 0.000087463 -0.000028589 0.000041745 12 1 0.000022015 0.000038104 -0.000042533 13 1 -0.000124950 -0.000058230 -0.000013680 14 6 0.000134510 -0.000031348 -0.000019809 15 1 -0.000058420 0.000034012 0.000025357 16 1 -0.000041502 0.000045032 0.000051849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195984 RMS 0.000074142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118402 RMS 0.000043439 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06245 0.00641 0.01148 0.01536 0.01630 Eigenvalues --- 0.01886 0.02512 0.03216 0.03632 0.03706 Eigenvalues --- 0.03956 0.04317 0.05358 0.05626 0.06039 Eigenvalues --- 0.06112 0.06180 0.06516 0.06687 0.06905 Eigenvalues --- 0.07184 0.07983 0.10687 0.12839 0.13705 Eigenvalues --- 0.13940 0.14749 0.16698 0.33769 0.38957 Eigenvalues --- 0.38999 0.39634 0.39745 0.39817 0.39877 Eigenvalues --- 0.40312 0.40352 0.40499 0.40525 0.45308 Eigenvalues --- 0.48372 0.53832 Eigenvectors required to have negative eigenvalues: R6 R9 D42 R2 R11 1 -0.56581 0.54609 -0.16159 0.14853 -0.14401 R12 D11 R3 D39 D1 1 0.14401 -0.14206 -0.14114 -0.13845 -0.13310 RFO step: Lambda0=8.836766395D-09 Lambda=-2.60364201D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00109012 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00001 0.00000 -0.00001 -0.00001 2.03307 R2 2.62538 -0.00004 0.00000 0.00007 0.00007 2.62546 R3 2.62535 -0.00001 0.00000 0.00009 0.00009 2.62544 R4 2.03337 -0.00002 0.00000 -0.00002 -0.00002 2.03335 R5 2.03013 -0.00002 0.00000 -0.00013 -0.00013 2.03000 R6 3.81823 -0.00006 0.00000 -0.00152 -0.00152 3.81670 R7 2.03012 -0.00001 0.00000 -0.00013 -0.00013 2.03000 R8 2.03329 -0.00001 0.00000 0.00006 0.00006 2.03336 R9 3.81807 -0.00008 0.00000 -0.00096 -0.00096 3.81711 R10 2.03306 0.00001 0.00000 0.00005 0.00005 2.03310 R11 2.62530 0.00005 0.00000 0.00015 0.00015 2.62544 R12 2.62536 0.00007 0.00000 0.00009 0.00009 2.62545 R13 2.03330 0.00001 0.00000 0.00008 0.00008 2.03338 R14 2.03011 -0.00001 0.00000 -0.00008 -0.00008 2.03003 R15 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R16 2.03329 0.00002 0.00000 0.00009 0.00009 2.03338 A1 2.06268 0.00005 0.00000 0.00015 0.00015 2.06283 A2 2.06265 0.00004 0.00000 0.00004 0.00004 2.06268 A3 2.10323 -0.00008 0.00000 -0.00011 -0.00011 2.10312 A4 2.07777 -0.00007 0.00000 -0.00155 -0.00155 2.07622 A5 2.07459 0.00002 0.00000 0.00022 0.00022 2.07481 A6 1.77772 0.00006 0.00000 0.00062 0.00062 1.77834 A7 1.98590 0.00005 0.00000 0.00077 0.00077 1.98667 A8 1.75531 0.00001 0.00000 0.00017 0.00017 1.75548 A9 1.68310 -0.00004 0.00000 0.00027 0.00027 1.68337 A10 2.07380 0.00007 0.00000 0.00132 0.00132 2.07512 A11 2.07827 -0.00010 0.00000 -0.00178 -0.00178 2.07649 A12 1.77723 0.00006 0.00000 0.00049 0.00049 1.77772 A13 1.98642 0.00002 0.00000 0.00012 0.00013 1.98654 A14 1.68474 -0.00012 0.00000 -0.00174 -0.00174 1.68300 A15 1.75381 0.00007 0.00000 0.00189 0.00189 1.75570 A16 2.06300 -0.00002 0.00000 -0.00037 -0.00038 2.06262 A17 2.06255 0.00004 0.00000 0.00014 0.00014 2.06270 A18 2.10287 -0.00001 0.00000 0.00060 0.00060 2.10348 A19 1.77799 -0.00004 0.00000 -0.00062 -0.00062 1.77737 A20 1.75496 0.00004 0.00000 0.00047 0.00047 1.75543 A21 1.68423 -0.00007 0.00000 -0.00133 -0.00133 1.68290 A22 2.07773 -0.00003 0.00000 -0.00090 -0.00090 2.07682 A23 2.07367 0.00007 0.00000 0.00163 0.00163 2.07529 A24 1.98630 0.00000 0.00000 0.00013 0.00013 1.98643 A25 1.77801 -0.00003 0.00000 -0.00011 -0.00011 1.77790 A26 1.68362 -0.00004 0.00000 -0.00033 -0.00033 1.68329 A27 1.75575 -0.00001 0.00000 -0.00037 -0.00037 1.75538 A28 2.07440 0.00004 0.00000 0.00070 0.00070 2.07510 A29 2.07644 0.00004 0.00000 0.00005 0.00005 2.07649 A30 1.98677 -0.00003 0.00000 -0.00030 -0.00030 1.98647 D1 -0.31662 0.00002 0.00000 0.00126 0.00126 -0.31536 D2 -2.87176 0.00003 0.00000 0.00202 0.00202 -2.86974 D3 1.59158 0.00004 0.00000 0.00123 0.00123 1.59281 D4 -3.10294 0.00000 0.00000 0.00101 0.00101 -3.10193 D5 0.62511 0.00000 0.00000 0.00177 0.00177 0.62688 D6 -1.19474 0.00002 0.00000 0.00098 0.00098 -1.19375 D7 2.87085 0.00005 0.00000 0.00050 0.00050 2.87135 D8 0.31513 0.00006 0.00000 0.00108 0.00108 0.31621 D9 -1.59113 -0.00003 0.00000 -0.00080 -0.00080 -1.59193 D10 -0.62602 0.00007 0.00000 0.00077 0.00077 -0.62524 D11 3.10145 0.00008 0.00000 0.00136 0.00135 3.10281 D12 1.19520 0.00000 0.00000 -0.00053 -0.00053 1.19467 D13 0.95885 0.00003 0.00000 -0.00080 -0.00080 0.95806 D14 -1.15892 0.00001 0.00000 -0.00140 -0.00140 -1.16033 D15 3.10351 0.00005 0.00000 -0.00092 -0.00092 3.10259 D16 3.10468 -0.00002 0.00000 -0.00219 -0.00219 3.10250 D17 0.98691 -0.00004 0.00000 -0.00279 -0.00279 0.98411 D18 -1.03384 0.00000 0.00000 -0.00231 -0.00231 -1.03615 D19 -1.15889 0.00001 0.00000 -0.00128 -0.00128 -1.16016 D20 3.00652 -0.00001 0.00000 -0.00188 -0.00188 3.00464 D21 0.98577 0.00004 0.00000 -0.00140 -0.00140 0.98437 D22 -0.96016 -0.00005 0.00000 -0.00010 -0.00010 -0.96026 D23 -3.10591 -0.00001 0.00000 0.00092 0.00093 -3.10499 D24 1.15703 0.00000 0.00000 0.00104 0.00104 1.15806 D25 1.15713 0.00001 0.00000 0.00087 0.00087 1.15800 D26 -0.98862 0.00004 0.00000 0.00190 0.00190 -0.98672 D27 -3.00887 0.00005 0.00000 0.00201 0.00201 -3.00686 D28 -3.10580 0.00002 0.00000 0.00096 0.00096 -3.10485 D29 1.03163 0.00005 0.00000 0.00198 0.00198 1.03361 D30 -0.98862 0.00006 0.00000 0.00209 0.00209 -0.98652 D31 -1.59113 -0.00003 0.00000 -0.00091 -0.00091 -1.59204 D32 0.31680 -0.00002 0.00000 -0.00113 -0.00113 0.31567 D33 2.87103 0.00006 0.00000 0.00049 0.00049 2.87151 D34 1.19477 0.00001 0.00000 0.00028 0.00028 1.19505 D35 3.10270 0.00001 0.00000 0.00007 0.00007 3.10277 D36 -0.62626 0.00009 0.00000 0.00168 0.00168 -0.62458 D37 1.59193 0.00002 0.00000 0.00106 0.00106 1.59299 D38 -2.87068 -0.00003 0.00000 0.00085 0.00085 -2.86983 D39 -0.31643 0.00005 0.00000 0.00156 0.00156 -0.31487 D40 -1.19406 0.00000 0.00000 -0.00003 -0.00003 -1.19409 D41 0.62651 -0.00005 0.00000 -0.00024 -0.00024 0.62628 D42 -3.10242 0.00002 0.00000 0.00047 0.00047 -3.10195 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004903 0.001800 NO RMS Displacement 0.001090 0.001200 YES Predicted change in Energy=-1.297399D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009025 -0.164829 -0.186043 2 1 0 -0.135894 -0.465932 0.838998 3 6 0 0.298346 1.164845 -0.446294 4 1 0 0.115256 1.900899 0.316913 5 1 0 0.180612 1.538348 -1.446595 6 6 0 0.257810 -1.148143 -1.130556 7 1 0 0.139203 -0.913317 -2.172071 8 1 0 0.043163 -2.174554 -0.889315 9 6 0 2.584304 0.147348 -1.396321 10 1 0 2.711078 0.447426 -2.421690 11 6 0 2.277444 -1.182219 -1.134956 12 1 0 2.460922 -1.919368 -1.897034 13 1 0 2.393526 -1.554862 -0.134124 14 6 0 2.317776 1.131629 -0.452718 15 1 0 2.437860 0.898201 0.588958 16 1 0 2.531404 2.157911 -0.695450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075857 0.000000 3 C 1.389331 2.121315 0.000000 4 H 2.129705 2.436707 1.076003 0.000000 5 H 2.127384 3.056346 1.074228 1.801575 0.000000 6 C 1.389321 2.121216 2.412420 3.378187 2.706118 7 H 2.127560 3.056529 2.705991 3.757050 2.557086 8 H 2.129861 2.436907 3.378309 4.250823 3.757005 9 C 2.878816 3.573827 2.676462 3.479412 2.777614 10 H 3.573784 4.423975 3.199711 4.043615 2.923042 11 C 2.676464 3.199026 3.146394 4.035914 3.448957 12 H 3.479445 4.042500 4.036552 4.999815 4.166354 13 H 2.776173 2.920736 3.447323 4.163680 4.023371 14 C 2.676924 3.200192 2.019713 2.456665 2.391794 15 H 2.778111 2.923626 2.391728 2.544385 3.106191 16 H 3.479712 4.043954 2.456584 2.632243 2.544464 6 7 8 9 10 6 C 0.000000 7 H 1.074227 0.000000 8 H 1.076006 1.801500 0.000000 9 C 2.676099 2.775845 3.479321 0.000000 10 H 3.198655 2.920354 4.042365 1.075871 0.000000 11 C 2.019927 2.391650 2.457047 1.389325 2.121194 12 H 2.456824 2.545224 2.631762 2.130083 2.437120 13 H 2.391564 3.105926 2.545296 2.127689 3.056625 14 C 3.146472 3.447340 4.036746 1.389327 2.121242 15 H 3.449184 4.023518 4.166735 2.127571 3.056443 16 H 4.035906 4.163589 4.999917 2.129878 2.436790 11 12 13 14 15 11 C 0.000000 12 H 1.076019 0.000000 13 H 1.074245 1.801460 0.000000 14 C 2.412668 3.378627 2.706376 0.000000 15 H 2.706614 3.757577 2.557798 1.074242 0.000000 16 H 3.378480 4.251233 3.757497 1.076016 1.801478 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 -1.412557 -0.000520 -0.277331 2 1 0 -1.804751 -0.000171 -1.279155 3 6 0 -0.976097 -1.206777 0.256230 4 1 0 -1.299728 -2.125837 -0.200251 5 1 0 -0.822581 -1.279583 1.316937 6 6 0 -0.977183 1.205642 0.257303 7 1 0 -0.822178 1.277502 1.317857 8 1 0 -1.302147 2.124985 -0.197665 9 6 0 1.412315 0.000903 0.277354 10 1 0 1.804441 0.001631 1.279221 11 6 0 0.976083 1.206734 -0.257338 12 1 0 1.299749 2.126517 0.197695 13 1 0 0.820885 1.278592 -1.317882 14 6 0 0.977517 -1.205934 -0.256245 15 1 0 0.823981 -1.279204 -1.316931 16 1 0 1.301856 -2.124714 0.200327 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903499 4.0350054 2.4718933 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7677202738 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_Guess_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000164 0.000687 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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. SCF Done: E(RHF) = -231.619322088 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0017 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 0.000088675 -0.000051561 -0.000086983 2 1 -0.000002589 0.000004584 -0.000006211 3 6 -0.000068303 0.000014880 0.000068687 4 1 0.000007230 0.000060434 -0.000044515 5 1 0.000013721 0.000003814 -0.000008322 6 6 -0.000129706 -0.000009145 0.000076997 7 1 -0.000036050 0.000020095 0.000007561 8 1 0.000034568 -0.000021362 -0.000040361 9 6 0.000039753 -0.000092765 0.000024106 10 1 -0.000006852 -0.000005479 0.000013257 11 6 0.000033179 0.000050367 -0.000023105 12 1 -0.000010576 0.000002543 0.000014007 13 1 0.000054624 0.000043562 -0.000003352 14 6 -0.000023683 0.000010633 -0.000019634 15 1 0.000001136 -0.000031383 -0.000009460 16 1 0.000004873 0.000000784 0.000037330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129706 RMS 0.000042216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094415 RMS 0.000024040 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06244 0.00803 0.01070 0.01536 0.01606 Eigenvalues --- 0.01823 0.02602 0.03183 0.03656 0.03702 Eigenvalues --- 0.03979 0.04378 0.05430 0.05695 0.06023 Eigenvalues --- 0.06103 0.06187 0.06567 0.06685 0.06981 Eigenvalues --- 0.07221 0.08276 0.10934 0.12866 0.13740 Eigenvalues --- 0.13959 0.14790 0.16869 0.33872 0.38960 Eigenvalues --- 0.39006 0.39634 0.39745 0.39819 0.39877 Eigenvalues --- 0.40312 0.40357 0.40502 0.40525 0.45395 Eigenvalues --- 0.48374 0.53877 Eigenvectors required to have negative eigenvalues: R6 R9 D42 R2 R12 1 -0.57477 0.53669 -0.15688 0.14910 0.14412 R11 R3 D11 D39 D8 1 -0.14275 -0.14010 -0.13867 -0.13115 -0.12676 RFO step: Lambda0=3.025196828D-08 Lambda=-7.56480537D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069523 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000009 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 2.03307 R2 2.62546 0.00004 0.00000 -0.00011 -0.00011 2.62534 R3 2.62544 -0.00005 0.00000 -0.00011 -0.00011 2.62533 R4 2.03335 0.00001 0.00000 -0.00002 -0.00002 2.03333 R5 2.03000 0.00001 0.00000 0.00004 0.00004 2.03003 R6 3.81670 0.00002 0.00000 0.00151 0.00151 3.81821 R7 2.03000 0.00000 0.00000 0.00001 0.00001 2.03001 R8 2.03336 0.00000 0.00000 -0.00004 -0.00004 2.03332 R9 3.81711 0.00007 0.00000 0.00110 0.00110 3.81821 R10 2.03310 -0.00001 0.00000 -0.00004 -0.00004 2.03307 R11 2.62544 -0.00009 0.00000 -0.00012 -0.00012 2.62532 R12 2.62545 0.00000 0.00000 -0.00008 -0.00008 2.62536 R13 2.03338 -0.00001 0.00000 -0.00005 -0.00005 2.03333 R14 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R15 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R16 2.03338 -0.00001 0.00000 -0.00004 -0.00004 2.03333 A1 2.06283 -0.00003 0.00000 0.00006 0.00006 2.06289 A2 2.06268 -0.00001 0.00000 0.00010 0.00010 2.06279 A3 2.10312 0.00005 0.00000 0.00000 0.00000 2.10311 A4 2.07622 0.00004 0.00000 0.00095 0.00095 2.07717 A5 2.07481 0.00000 0.00000 -0.00014 -0.00014 2.07468 A6 1.77834 -0.00005 0.00000 -0.00054 -0.00054 1.77780 A7 1.98667 -0.00003 0.00000 -0.00022 -0.00022 1.98645 A8 1.75548 0.00000 0.00000 -0.00021 -0.00021 1.75527 A9 1.68337 0.00002 0.00000 -0.00034 -0.00034 1.68304 A10 2.07512 -0.00002 0.00000 -0.00035 -0.00035 2.07477 A11 2.07649 0.00004 0.00000 0.00060 0.00060 2.07708 A12 1.77772 -0.00003 0.00000 -0.00021 -0.00021 1.77751 A13 1.98654 -0.00001 0.00000 0.00004 0.00004 1.98658 A14 1.68300 0.00004 0.00000 0.00010 0.00010 1.68310 A15 1.75570 -0.00001 0.00000 -0.00042 -0.00042 1.75528 A16 2.06262 0.00001 0.00000 0.00023 0.00023 2.06286 A17 2.06270 0.00000 0.00000 0.00011 0.00011 2.06281 A18 2.10348 -0.00001 0.00000 -0.00036 -0.00036 2.10312 A19 1.77737 0.00002 0.00000 0.00023 0.00023 1.77760 A20 1.75543 -0.00001 0.00000 -0.00016 -0.00016 1.75527 A21 1.68290 0.00002 0.00000 0.00019 0.00019 1.68309 A22 2.07682 0.00001 0.00000 0.00035 0.00035 2.07718 A23 2.07529 -0.00004 0.00000 -0.00059 -0.00059 2.07470 A24 1.98643 0.00001 0.00000 0.00008 0.00008 1.98651 A25 1.77790 0.00002 0.00000 -0.00021 -0.00021 1.77769 A26 1.68329 0.00001 0.00000 -0.00012 -0.00012 1.68317 A27 1.75538 -0.00002 0.00000 -0.00017 -0.00017 1.75521 A28 2.07510 -0.00002 0.00000 -0.00036 -0.00036 2.07474 A29 2.07649 0.00001 0.00000 0.00056 0.00056 2.07705 A30 1.98647 0.00000 0.00000 0.00007 0.00007 1.98654 D1 -0.31536 0.00001 0.00000 -0.00016 -0.00016 -0.31552 D2 -2.86974 -0.00002 0.00000 -0.00117 -0.00117 -2.87091 D3 1.59281 -0.00001 0.00000 -0.00038 -0.00038 1.59243 D4 -3.10193 0.00000 0.00000 -0.00069 -0.00069 -3.10262 D5 0.62688 -0.00003 0.00000 -0.00170 -0.00170 0.62518 D6 -1.19375 -0.00002 0.00000 -0.00091 -0.00091 -1.19466 D7 2.87135 -0.00002 0.00000 -0.00006 -0.00006 2.87128 D8 0.31621 -0.00002 0.00000 -0.00060 -0.00060 0.31561 D9 -1.59193 0.00000 0.00000 -0.00020 -0.00020 -1.59213 D10 -0.62524 -0.00001 0.00000 0.00046 0.00046 -0.62479 D11 3.10281 -0.00002 0.00000 -0.00008 -0.00008 3.10272 D12 1.19467 0.00000 0.00000 0.00032 0.00032 1.19499 D13 0.95806 -0.00001 0.00000 0.00102 0.00102 0.95908 D14 -1.16033 0.00000 0.00000 0.00149 0.00149 -1.15883 D15 3.10259 0.00001 0.00000 0.00149 0.00149 3.10408 D16 3.10250 0.00002 0.00000 0.00177 0.00177 3.10427 D17 0.98411 0.00003 0.00000 0.00225 0.00225 0.98636 D18 -1.03615 0.00003 0.00000 0.00224 0.00224 -1.03391 D19 -1.16016 -0.00001 0.00000 0.00141 0.00141 -1.15876 D20 3.00464 0.00001 0.00000 0.00188 0.00188 3.00652 D21 0.98437 0.00001 0.00000 0.00188 0.00188 0.98625 D22 -0.96026 0.00002 0.00000 0.00032 0.00032 -0.95993 D23 -3.10499 0.00001 0.00000 -0.00008 -0.00008 -3.10507 D24 1.15806 0.00000 0.00000 -0.00018 -0.00018 1.15788 D25 1.15800 0.00000 0.00000 -0.00007 -0.00007 1.15794 D26 -0.98672 -0.00001 0.00000 -0.00047 -0.00047 -0.98719 D27 -3.00686 -0.00003 0.00000 -0.00057 -0.00057 -3.00743 D28 -3.10485 -0.00001 0.00000 -0.00009 -0.00009 -3.10494 D29 1.03361 -0.00002 0.00000 -0.00050 -0.00050 1.03312 D30 -0.98652 -0.00003 0.00000 -0.00060 -0.00060 -0.98712 D31 -1.59204 0.00000 0.00000 0.00003 0.00003 -1.59201 D32 0.31567 0.00000 0.00000 0.00014 0.00014 0.31581 D33 2.87151 -0.00003 0.00000 -0.00013 -0.00013 2.87138 D34 1.19505 -0.00001 0.00000 0.00001 0.00001 1.19506 D35 3.10277 0.00000 0.00000 0.00011 0.00011 3.10288 D36 -0.62458 -0.00004 0.00000 -0.00016 -0.00016 -0.62473 D37 1.59299 -0.00002 0.00000 -0.00054 -0.00054 1.59245 D38 -2.86983 -0.00001 0.00000 -0.00095 -0.00095 -2.87078 D39 -0.31487 -0.00002 0.00000 -0.00043 -0.00043 -0.31530 D40 -1.19409 -0.00002 0.00000 -0.00054 -0.00054 -1.19463 D41 0.62628 0.00000 0.00000 -0.00094 -0.00094 0.62533 D42 -3.10195 -0.00002 0.00000 -0.00043 -0.00043 -3.10238 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002657 0.001800 NO RMS Displacement 0.000695 0.001200 YES Predicted change in Energy=-3.631131D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009011 -0.164792 -0.185813 2 1 0 -0.135604 -0.465619 0.839338 3 6 0 0.297870 1.164829 -0.446600 4 1 0 0.114899 1.901850 0.315688 5 1 0 0.180821 1.537516 -1.447305 6 6 0 0.257383 -1.148240 -1.130227 7 1 0 0.138309 -0.913224 -2.171653 8 1 0 0.043424 -2.174810 -0.889138 9 6 0 2.584471 0.147524 -1.396524 10 1 0 2.711004 0.447965 -2.421796 11 6 0 2.277606 -1.181997 -1.135266 12 1 0 2.460787 -1.919322 -1.897205 13 1 0 2.394276 -1.554244 -0.134360 14 6 0 2.318095 1.131319 -0.452437 15 1 0 2.437695 0.896795 0.589047 16 1 0 2.531760 2.157833 -0.694046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075852 0.000000 3 C 1.389273 2.121297 0.000000 4 H 2.130227 2.437595 1.075993 0.000000 5 H 2.127264 3.056373 1.074247 1.801452 0.000000 6 C 1.389264 2.121226 2.412317 3.378464 2.705492 7 H 2.127302 3.056378 2.705470 3.756601 2.555897 8 H 2.130161 2.437420 3.378427 4.251573 3.756566 9 C 2.879151 3.574050 2.676903 3.479671 2.777083 10 H 3.574013 4.424116 3.199766 4.043186 2.922085 11 C 2.676711 3.199350 3.146618 4.036419 3.448134 12 H 3.479531 4.042668 4.036638 5.000144 4.165379 13 H 2.776511 2.921213 3.447574 4.164455 4.022709 14 C 2.677016 3.199927 2.020511 2.457195 2.392216 15 H 2.777363 2.922445 2.392333 2.545632 3.106563 16 H 3.479714 4.043340 2.457143 2.631788 2.545409 6 7 8 9 10 6 C 0.000000 7 H 1.074234 0.000000 8 H 1.075987 1.801513 0.000000 9 C 2.676800 2.776638 3.479597 0.000000 10 H 3.199418 2.921329 4.042768 1.075852 0.000000 11 C 2.020512 2.392265 2.457199 1.389261 2.121266 12 H 2.457196 2.545871 2.631562 2.130218 2.437591 13 H 2.392259 3.106583 2.545840 2.127263 3.056390 14 C 3.146796 3.447800 4.036747 1.389283 2.121255 15 H 3.448454 4.023035 4.165612 2.127308 3.056357 16 H 4.036480 4.164531 5.000168 2.130164 2.437395 11 12 13 14 15 11 C 0.000000 12 H 1.075990 0.000000 13 H 1.074241 1.801480 0.000000 14 C 2.412327 3.378479 2.705406 0.000000 15 H 2.705597 3.756660 2.555933 1.074241 0.000000 16 H 3.378422 4.251567 3.756550 1.075993 1.801497 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 -1.412547 -0.001093 -0.277666 2 1 0 -1.804398 -0.001186 -1.279619 3 6 0 -0.976078 -1.206988 0.256554 4 1 0 -1.298966 -2.126829 -0.198855 5 1 0 -0.821915 -1.278845 1.317250 6 6 0 -0.978080 1.205328 0.256975 7 1 0 -0.823656 1.277052 1.317629 8 1 0 -1.302618 2.124742 -0.198110 9 6 0 1.412538 0.001264 0.277668 10 1 0 1.804339 0.001762 1.279641 11 6 0 0.975975 1.206929 -0.256964 12 1 0 1.298963 2.126959 0.197984 13 1 0 0.821420 1.278313 -1.317628 14 6 0 0.978189 -1.205397 -0.256577 15 1 0 0.824287 -1.277618 -1.317281 16 1 0 1.302567 -2.124606 0.199048 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907648 4.0334853 2.4715904 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7578312239 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_Guess_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000062 -0.000168 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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. SCF Done: E(RHF) = -231.619322455 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0017 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 0.000017621 0.000000215 0.000001766 2 1 -0.000000505 0.000005490 -0.000000334 3 6 0.000004612 0.000015144 -0.000021026 4 1 -0.000002270 -0.000008565 0.000005230 5 1 0.000001375 -0.000001255 0.000001955 6 6 0.000007930 0.000008657 0.000007637 7 1 -0.000008640 -0.000003280 -0.000001680 8 1 0.000000454 -0.000003274 -0.000002878 9 6 -0.000019187 0.000005160 0.000002835 10 1 0.000000514 -0.000004786 0.000000103 11 6 0.000007037 -0.000004316 0.000008712 12 1 -0.000002121 0.000005254 -0.000005159 13 1 0.000007071 -0.000003592 -0.000002615 14 6 -0.000013315 -0.000009283 0.000001070 15 1 -0.000007476 -0.000000269 0.000000192 16 1 0.000006899 -0.000001300 0.000004192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021026 RMS 0.000007274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014730 RMS 0.000004390 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06274 0.00622 0.01167 0.01537 0.01608 Eigenvalues --- 0.01751 0.02632 0.03162 0.03657 0.03755 Eigenvalues --- 0.04028 0.04363 0.05471 0.05719 0.06006 Eigenvalues --- 0.06086 0.06192 0.06569 0.06687 0.07000 Eigenvalues --- 0.07231 0.08390 0.10880 0.12826 0.13747 Eigenvalues --- 0.13973 0.14850 0.16909 0.33915 0.38961 Eigenvalues --- 0.39007 0.39635 0.39745 0.39819 0.39877 Eigenvalues --- 0.40312 0.40359 0.40503 0.40526 0.45416 Eigenvalues --- 0.48374 0.53866 Eigenvectors required to have negative eigenvalues: R6 R9 D42 R2 R11 1 -0.56440 0.54670 -0.15850 0.14855 -0.14383 R12 R3 D11 D8 D39 1 0.14352 -0.14085 -0.13551 -0.12869 -0.12682 RFO step: Lambda0=6.372790490D-10 Lambda=-3.94998753D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023741 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 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62534 0.00000 0.00000 -0.00002 -0.00002 2.62532 R3 2.62533 0.00000 0.00000 0.00000 0.00000 2.62532 R4 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R5 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R6 3.81821 -0.00001 0.00000 0.00007 0.00007 3.81829 R7 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R8 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 R9 3.81821 -0.00001 0.00000 -0.00009 -0.00009 3.81812 R10 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R11 2.62532 -0.00001 0.00000 0.00000 0.00000 2.62532 R12 2.62536 0.00000 0.00000 -0.00004 -0.00004 2.62532 R13 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R14 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R15 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03002 R16 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 2.06289 -0.00001 0.00000 -0.00007 -0.00007 2.06282 A2 2.06279 0.00000 0.00000 0.00003 0.00003 2.06282 A3 2.10311 0.00000 0.00000 0.00007 0.00007 2.10319 A4 2.07717 -0.00001 0.00000 -0.00008 -0.00008 2.07709 A5 2.07468 0.00000 0.00000 0.00008 0.00008 2.07476 A6 1.77780 -0.00001 0.00000 -0.00018 -0.00018 1.77762 A7 1.98645 0.00000 0.00000 0.00006 0.00006 1.98651 A8 1.75527 0.00000 0.00000 0.00005 0.00005 1.75532 A9 1.68304 0.00000 0.00000 0.00004 0.00004 1.68307 A10 2.07477 -0.00001 0.00000 -0.00006 -0.00006 2.07471 A11 2.07708 0.00001 0.00000 -0.00001 -0.00001 2.07707 A12 1.77751 0.00000 0.00000 0.00007 0.00007 1.77758 A13 1.98658 0.00000 0.00000 -0.00005 -0.00005 1.98653 A14 1.68310 0.00001 0.00000 0.00011 0.00011 1.68321 A15 1.75528 0.00000 0.00000 0.00003 0.00003 1.75531 A16 2.06286 0.00000 0.00000 -0.00003 -0.00003 2.06283 A17 2.06281 0.00000 0.00000 -0.00001 -0.00001 2.06280 A18 2.10312 0.00000 0.00000 0.00008 0.00008 2.10320 A19 1.77760 -0.00001 0.00000 -0.00001 -0.00001 1.77759 A20 1.75527 0.00000 0.00000 0.00002 0.00002 1.75530 A21 1.68309 0.00000 0.00000 0.00007 0.00007 1.68316 A22 2.07718 0.00000 0.00000 -0.00010 -0.00010 2.07708 A23 2.07470 0.00000 0.00000 0.00004 0.00004 2.07474 A24 1.98651 0.00000 0.00000 0.00002 0.00002 1.98653 A25 1.77769 0.00000 0.00000 -0.00012 -0.00012 1.77757 A26 1.68317 0.00000 0.00000 -0.00007 -0.00007 1.68310 A27 1.75521 0.00000 0.00000 0.00010 0.00010 1.75531 A28 2.07474 0.00000 0.00000 0.00005 0.00005 2.07480 A29 2.07705 0.00000 0.00000 0.00001 0.00001 2.07707 A30 1.98654 0.00000 0.00000 -0.00002 -0.00002 1.98652 D1 -0.31552 0.00000 0.00000 -0.00002 -0.00002 -0.31554 D2 -2.87091 0.00000 0.00000 -0.00015 -0.00015 -2.87106 D3 1.59243 0.00000 0.00000 -0.00011 -0.00011 1.59232 D4 -3.10262 0.00000 0.00000 -0.00010 -0.00010 -3.10272 D5 0.62518 0.00000 0.00000 -0.00023 -0.00023 0.62495 D6 -1.19466 -0.00001 0.00000 -0.00019 -0.00019 -1.19486 D7 2.87128 0.00000 0.00000 -0.00027 -0.00027 2.87101 D8 0.31561 0.00000 0.00000 -0.00003 -0.00003 0.31557 D9 -1.59213 0.00000 0.00000 -0.00011 -0.00011 -1.59224 D10 -0.62479 0.00000 0.00000 -0.00021 -0.00021 -0.62499 D11 3.10272 0.00000 0.00000 0.00003 0.00003 3.10275 D12 1.19499 0.00001 0.00000 -0.00005 -0.00005 1.19494 D13 0.95908 0.00000 0.00000 0.00030 0.00030 0.95938 D14 -1.15883 0.00000 0.00000 0.00030 0.00030 -1.15854 D15 3.10408 0.00000 0.00000 0.00031 0.00031 3.10439 D16 3.10427 0.00000 0.00000 0.00017 0.00017 3.10444 D17 0.98636 0.00000 0.00000 0.00016 0.00016 0.98652 D18 -1.03391 0.00000 0.00000 0.00018 0.00018 -1.03373 D19 -1.15876 0.00000 0.00000 0.00025 0.00025 -1.15850 D20 3.00652 0.00000 0.00000 0.00025 0.00025 3.00677 D21 0.98625 0.00000 0.00000 0.00026 0.00026 0.98651 D22 -0.95993 0.00001 0.00000 0.00037 0.00037 -0.95957 D23 -3.10507 0.00001 0.00000 0.00047 0.00047 -3.10460 D24 1.15788 0.00000 0.00000 0.00043 0.00043 1.15831 D25 1.15794 0.00000 0.00000 0.00036 0.00036 1.15830 D26 -0.98719 0.00000 0.00000 0.00046 0.00046 -0.98673 D27 -3.00743 0.00000 0.00000 0.00042 0.00042 -3.00701 D28 -3.10494 0.00000 0.00000 0.00034 0.00034 -3.10459 D29 1.03312 0.00000 0.00000 0.00045 0.00045 1.03356 D30 -0.98712 0.00000 0.00000 0.00040 0.00040 -0.98672 D31 -1.59201 -0.00001 0.00000 -0.00018 -0.00018 -1.59219 D32 0.31581 -0.00001 0.00000 -0.00021 -0.00021 0.31561 D33 2.87138 -0.00001 0.00000 -0.00028 -0.00028 2.87111 D34 1.19506 0.00000 0.00000 -0.00006 -0.00006 1.19499 D35 3.10288 0.00000 0.00000 -0.00009 -0.00009 3.10279 D36 -0.62473 0.00000 0.00000 -0.00016 -0.00016 -0.62489 D37 1.59245 -0.00001 0.00000 -0.00014 -0.00014 1.59231 D38 -2.87078 0.00000 0.00000 -0.00027 -0.00027 -2.87105 D39 -0.31530 -0.00001 0.00000 -0.00019 -0.00019 -0.31549 D40 -1.19463 -0.00001 0.00000 -0.00025 -0.00025 -1.19488 D41 0.62533 -0.00001 0.00000 -0.00039 -0.00039 0.62494 D42 -3.10238 -0.00001 0.00000 -0.00030 -0.00030 -3.10268 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000674 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-1.943118D-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) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0205 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0205 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1949 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1891 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4996 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.013 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8703 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8606 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8152 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5697 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.431 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8755 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0081 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8439 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8226 -DE/DX = 0.0 ! ! A14 A(7,6,11) 96.4345 -DE/DX = 0.0 ! ! A15 A(8,6,11) 100.5702 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.193 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1902 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.4999 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.849 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.5698 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.4339 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0134 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8716 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8187 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8539 -DE/DX = 0.0 ! ! A26 A(3,14,15) 96.4386 -DE/DX = 0.0 ! ! A27 A(3,14,16) 100.5663 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.874 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0063 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8201 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0781 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.4908 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.2395 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7668 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.8204 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -68.4492 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 164.5124 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 18.0829 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -91.2223 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -35.7977 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.7728 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 68.4676 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.951 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -66.3963 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 177.8508 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.8617 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 56.5143 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -59.2386 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -66.3918 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 172.2609 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 56.508 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -55.0002 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.9072 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 66.3419 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 66.3449 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -56.5621 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -172.313 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -177.8998 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 59.1932 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -56.5577 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -91.2155 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0947 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.5181 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 68.4717 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.7819 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.7947 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 91.2407 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -164.4834 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -18.0655 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -68.447 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 35.8289 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.7533 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009011 -0.164792 -0.185813 2 1 0 -0.135604 -0.465619 0.839338 3 6 0 0.297870 1.164829 -0.446600 4 1 0 0.114899 1.901850 0.315688 5 1 0 0.180821 1.537516 -1.447305 6 6 0 0.257383 -1.148240 -1.130227 7 1 0 0.138309 -0.913224 -2.171653 8 1 0 0.043424 -2.174810 -0.889138 9 6 0 2.584471 0.147524 -1.396524 10 1 0 2.711004 0.447965 -2.421796 11 6 0 2.277606 -1.181997 -1.135266 12 1 0 2.460787 -1.919322 -1.897205 13 1 0 2.394276 -1.554244 -0.134360 14 6 0 2.318095 1.131319 -0.452437 15 1 0 2.437695 0.896795 0.589047 16 1 0 2.531760 2.157833 -0.694046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075852 0.000000 3 C 1.389273 2.121297 0.000000 4 H 2.130227 2.437595 1.075993 0.000000 5 H 2.127264 3.056373 1.074247 1.801452 0.000000 6 C 1.389264 2.121226 2.412317 3.378464 2.705492 7 H 2.127302 3.056378 2.705470 3.756601 2.555897 8 H 2.130161 2.437420 3.378427 4.251573 3.756566 9 C 2.879151 3.574050 2.676903 3.479671 2.777083 10 H 3.574013 4.424116 3.199766 4.043186 2.922085 11 C 2.676711 3.199350 3.146618 4.036419 3.448134 12 H 3.479531 4.042668 4.036638 5.000144 4.165379 13 H 2.776511 2.921213 3.447574 4.164455 4.022709 14 C 2.677016 3.199927 2.020511 2.457195 2.392216 15 H 2.777363 2.922445 2.392333 2.545632 3.106563 16 H 3.479714 4.043340 2.457143 2.631788 2.545409 6 7 8 9 10 6 C 0.000000 7 H 1.074234 0.000000 8 H 1.075987 1.801513 0.000000 9 C 2.676800 2.776638 3.479597 0.000000 10 H 3.199418 2.921329 4.042768 1.075852 0.000000 11 C 2.020512 2.392265 2.457199 1.389261 2.121266 12 H 2.457196 2.545871 2.631562 2.130218 2.437591 13 H 2.392259 3.106583 2.545840 2.127263 3.056390 14 C 3.146796 3.447800 4.036747 1.389283 2.121255 15 H 3.448454 4.023035 4.165612 2.127308 3.056357 16 H 4.036480 4.164531 5.000168 2.130164 2.437395 11 12 13 14 15 11 C 0.000000 12 H 1.075990 0.000000 13 H 1.074241 1.801480 0.000000 14 C 2.412327 3.378479 2.705406 0.000000 15 H 2.705597 3.756660 2.555933 1.074241 0.000000 16 H 3.378422 4.251567 3.756550 1.075993 1.801497 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 -1.412547 -0.001093 -0.277666 2 1 0 -1.804398 -0.001186 -1.279619 3 6 0 -0.976078 -1.206988 0.256554 4 1 0 -1.298966 -2.126829 -0.198855 5 1 0 -0.821915 -1.278845 1.317250 6 6 0 -0.978080 1.205328 0.256975 7 1 0 -0.823656 1.277052 1.317629 8 1 0 -1.302618 2.124742 -0.198110 9 6 0 1.412538 0.001264 0.277668 10 1 0 1.804339 0.001762 1.279641 11 6 0 0.975975 1.206929 -0.256964 12 1 0 1.298963 2.126959 0.197984 13 1 0 0.821420 1.278313 -1.317628 14 6 0 0.978189 -1.205397 -0.256577 15 1 0 0.824287 -1.277618 -1.317281 16 1 0 1.302567 -2.124606 0.199048 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907648 4.0334853 2.4715904 ********************************************************************** 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 -1.10053 -1.03225 -0.95521 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63083 -0.60682 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50793 -0.50753 -0.50299 Alpha occ. eigenvalues -- -0.47901 -0.33709 -0.28107 Alpha virt. eigenvalues -- 0.14414 0.20675 0.28003 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33095 0.34109 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57355 0.88002 0.88842 0.89368 Alpha virt. eigenvalues -- 0.93601 0.97946 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09163 1.12131 1.14694 1.20025 Alpha virt. eigenvalues -- 1.26120 1.28950 1.29576 1.31544 1.33178 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40629 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45974 1.48858 1.61264 1.62739 1.67682 Alpha virt. eigenvalues -- 1.77717 1.95837 2.00055 2.28241 2.30807 Alpha virt. eigenvalues -- 2.75415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303715 0.407686 0.438446 -0.044472 -0.049739 0.438458 2 H 0.407686 0.468727 -0.042367 -0.002378 0.002274 -0.042381 3 C 0.438446 -0.042367 5.373081 0.387643 0.397084 -0.112857 4 H -0.044472 -0.002378 0.387643 0.471765 -0.024082 0.003385 5 H -0.049739 0.002274 0.397084 -0.024082 0.474413 0.000553 6 C 0.438458 -0.042381 -0.112857 0.003385 0.000553 5.373138 7 H -0.049729 0.002274 0.000556 -0.000042 0.001855 0.397083 8 H -0.044483 -0.002377 0.003386 -0.000062 -0.000042 0.387645 9 C -0.052636 0.000010 -0.055790 0.001083 -0.006385 -0.055802 10 H 0.000010 0.000004 0.000219 -0.000016 0.000397 0.000214 11 C -0.055814 0.000215 -0.018454 0.000187 0.000460 0.093308 12 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010550 13 H -0.006391 0.000398 0.000461 -0.000011 -0.000005 -0.021003 14 C -0.055771 0.000218 0.093333 -0.010549 -0.021003 -0.018448 15 H -0.006381 0.000397 -0.020994 -0.000564 0.000959 0.000460 16 H 0.001083 -0.000016 -0.010551 -0.000292 -0.000563 0.000187 7 8 9 10 11 12 1 C -0.049729 -0.044483 -0.052636 0.000010 -0.055814 0.001083 2 H 0.002274 -0.002377 0.000010 0.000004 0.000215 -0.000016 3 C 0.000556 0.003386 -0.055790 0.000219 -0.018454 0.000187 4 H -0.000042 -0.000062 0.001083 -0.000016 0.000187 0.000000 5 H 0.001855 -0.000042 -0.006385 0.000397 0.000460 -0.000011 6 C 0.397083 0.387645 -0.055802 0.000214 0.093308 -0.010550 7 H 0.474379 -0.024071 -0.006390 0.000398 -0.021002 -0.000562 8 H -0.024071 0.471743 0.001083 -0.000016 -0.010548 -0.000292 9 C -0.006390 0.001083 5.303722 0.407687 0.438459 -0.044471 10 H 0.000398 -0.000016 0.407687 0.468732 -0.042375 -0.002377 11 C -0.021002 -0.010548 0.438459 -0.042375 5.373144 0.387643 12 H -0.000562 -0.000292 -0.044471 -0.002377 0.387643 0.471739 13 H 0.000959 -0.000562 -0.049738 0.002274 0.397083 -0.024075 14 C 0.000461 0.000187 0.438446 -0.042376 -0.112857 0.003385 15 H -0.000005 -0.000011 -0.049729 0.002274 0.000553 -0.000042 16 H -0.000011 0.000000 -0.044486 -0.002379 0.003386 -0.000062 13 14 15 16 1 C -0.006391 -0.055771 -0.006381 0.001083 2 H 0.000398 0.000218 0.000397 -0.000016 3 C 0.000461 0.093333 -0.020994 -0.010551 4 H -0.000011 -0.010549 -0.000564 -0.000292 5 H -0.000005 -0.021003 0.000959 -0.000563 6 C -0.021003 -0.018448 0.000460 0.000187 7 H 0.000959 0.000461 -0.000005 -0.000011 8 H -0.000562 0.000187 -0.000011 0.000000 9 C -0.049738 0.438446 -0.049729 -0.044486 10 H 0.002274 -0.042376 0.002274 -0.002379 11 C 0.397083 -0.112857 0.000553 0.003386 12 H -0.024075 0.003385 -0.000042 -0.000062 13 H 0.474400 0.000556 0.001855 -0.000042 14 C 0.000556 5.373079 0.397080 0.387642 15 H 0.001855 0.397080 0.474385 -0.024077 16 H -0.000042 0.387642 -0.024077 0.471775 Mulliken charges: 1 1 C -0.225064 2 H 0.207332 3 C -0.433381 4 H 0.218404 5 H 0.223834 6 C -0.433391 7 H 0.223846 8 H 0.218421 9 C -0.225064 10 H 0.207330 11 C -0.433389 12 H 0.218421 13 H 0.223838 14 C -0.433382 15 H 0.223839 16 H 0.218405 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017732 3 C 0.008858 6 C 0.008877 9 C -0.017734 11 C 0.008871 14 C 0.008861 Electronic spatial extent (au): = 569.8960 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3751 YY= -35.6418 ZZ= -36.8767 XY= -0.0077 XZ= 2.0257 YZ= 0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4106 YY= 3.3227 ZZ= 2.0879 XY= -0.0077 XZ= 2.0257 YZ= 0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= 0.0024 ZZZ= -0.0001 XYY= -0.0002 XXY= 0.0016 XXZ= -0.0005 XZZ= 0.0003 YZZ= -0.0014 YYZ= 0.0001 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6657 YYYY= -308.2098 ZZZZ= -86.4972 XXXY= -0.0523 XXXZ= 13.2389 YYYX= -0.0138 YYYZ= 0.0090 ZZZX= 2.6552 ZZZY= 0.0031 XXYY= -111.4843 XXZZ= -73.4666 YYZZ= -68.8258 XXYZ= 0.0038 YYXZ= 4.0257 ZZXY= -0.0034 N-N= 2.317578312239D+02 E-N=-1.001856374658D+03 KE= 2.312266268767D+02 1\1\GINC-DYN1195-203\FTS\RHF\3-21G\C6H10\OA1811\21-Oct-2013\0\\# opt=( calcfc,ts,noeigen) freq hf/3-21g geom=connectivity\\Chair TS Guess\\0, 1\C,-0.0090109273,-0.1647922566,-0.1858130558\H,-0.135603716,-0.465619 2295,0.8393384967\C,0.2978700842,1.1648289202,-0.446600343\H,0.1148992 641,1.9018495294,0.3156882706\H,0.1808207774,1.5375155978,-1.447305224 7\C,0.2573830472,-1.1482404231,-1.1302272562\H,0.1383090542,-0.9132237 609,-2.171652967\H,0.0434237501,-2.174810193,-0.8891381728\C,2.5844708 932,0.1475239733,-1.3965237054\H,2.7110037992,0.4479651395,-2.42179563 86\C,2.2776063077,-1.1819966793,-1.1352657615\H,2.4607868501,-1.919321 6736,-1.8972053419\H,2.3942759387,-1.554243959,-0.1343596202\C,2.31809 50813,1.1313186835,-0.4524372342\H,2.4376950927,0.8967950426,0.5890468 333\H,2.5317600135,2.1578334086,-0.6940459594\\Version=EM64M-G09RevD.0 1\State=1-A\HF=-231.6193225\RMSD=6.430e-09\RMSF=7.274e-06\Dipole=-0.00 00107,-0.000124,-0.0000355\Quadrupole=-4.4011923,2.4259376,1.9752547,0 .0977739,0.0762052,0.1447368\PG=C01 [X(C6H10)]\\@ LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST BE LIVED FORWARD. -- KIRKEGAARD Job cpu time: 0 days 0 hours 1 minutes 14.9 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 14:59:22 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=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=1,140=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "OJA_Chair_TS_Guess_1.chk" -------------- Chair TS Guess -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0090109273,-0.1647922566,-0.1858130558 H,0,-0.135603716,-0.4656192295,0.8393384967 C,0,0.2978700842,1.1648289202,-0.446600343 H,0,0.1148992641,1.9018495294,0.3156882706 H,0,0.1808207774,1.5375155978,-1.4473052247 C,0,0.2573830472,-1.1482404231,-1.1302272562 H,0,0.1383090542,-0.9132237609,-2.171652967 H,0,0.0434237501,-2.174810193,-0.8891381728 C,0,2.5844708932,0.1475239733,-1.3965237054 H,0,2.7110037992,0.4479651395,-2.4217956386 C,0,2.2776063077,-1.1819966793,-1.1352657615 H,0,2.4607868501,-1.9193216736,-1.8972053419 H,0,2.3942759387,-1.554243959,-0.1343596202 C,0,2.3180950813,1.1313186835,-0.4524372342 H,0,2.4376950927,0.8967950426,0.5890468333 H,0,2.5317600135,2.1578334086,-0.6940459594 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) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0205 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.0205 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1949 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1891 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4996 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.013 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8703 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8606 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8152 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 100.5697 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 96.431 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8755 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.0081 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.8439 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8226 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 96.4345 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 100.5702 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.193 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1902 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.4999 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 101.849 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 100.5698 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 96.4339 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0134 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8716 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8187 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 101.8539 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 96.4386 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 100.5663 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.874 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.0063 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8201 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0781 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.4908 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 91.2395 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.7668 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 35.8204 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -68.4492 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 164.5124 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 18.0829 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -91.2223 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -35.7977 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 177.7728 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 68.4676 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) 54.951 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) -66.3963 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 177.8508 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 177.8617 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) 56.5143 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) -59.2386 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -66.3918 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 172.2609 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) 56.508 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -55.0002 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -177.9072 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 66.3419 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 66.3449 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) -56.5621 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -172.313 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -177.8998 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) 59.1932 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) -56.5577 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -91.2155 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 18.0947 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 164.5181 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 68.4717 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.7819 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -35.7947 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 91.2407 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -164.4834 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -18.0655 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) -68.447 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 35.8289 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -177.7533 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009011 -0.164792 -0.185813 2 1 0 -0.135604 -0.465619 0.839338 3 6 0 0.297870 1.164829 -0.446600 4 1 0 0.114899 1.901850 0.315688 5 1 0 0.180821 1.537516 -1.447305 6 6 0 0.257383 -1.148240 -1.130227 7 1 0 0.138309 -0.913224 -2.171653 8 1 0 0.043424 -2.174810 -0.889138 9 6 0 2.584471 0.147524 -1.396524 10 1 0 2.711004 0.447965 -2.421796 11 6 0 2.277606 -1.181997 -1.135266 12 1 0 2.460787 -1.919322 -1.897205 13 1 0 2.394276 -1.554244 -0.134360 14 6 0 2.318095 1.131319 -0.452437 15 1 0 2.437695 0.896795 0.589047 16 1 0 2.531760 2.157833 -0.694046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075852 0.000000 3 C 1.389273 2.121297 0.000000 4 H 2.130227 2.437595 1.075993 0.000000 5 H 2.127264 3.056373 1.074247 1.801452 0.000000 6 C 1.389264 2.121226 2.412317 3.378464 2.705492 7 H 2.127302 3.056378 2.705470 3.756601 2.555897 8 H 2.130161 2.437420 3.378427 4.251573 3.756566 9 C 2.879151 3.574050 2.676903 3.479671 2.777083 10 H 3.574013 4.424116 3.199766 4.043186 2.922085 11 C 2.676711 3.199350 3.146618 4.036419 3.448134 12 H 3.479531 4.042668 4.036638 5.000144 4.165379 13 H 2.776511 2.921213 3.447574 4.164455 4.022709 14 C 2.677016 3.199927 2.020511 2.457195 2.392216 15 H 2.777363 2.922445 2.392333 2.545632 3.106563 16 H 3.479714 4.043340 2.457143 2.631788 2.545409 6 7 8 9 10 6 C 0.000000 7 H 1.074234 0.000000 8 H 1.075987 1.801513 0.000000 9 C 2.676800 2.776638 3.479597 0.000000 10 H 3.199418 2.921329 4.042768 1.075852 0.000000 11 C 2.020512 2.392265 2.457199 1.389261 2.121266 12 H 2.457196 2.545871 2.631562 2.130218 2.437591 13 H 2.392259 3.106583 2.545840 2.127263 3.056390 14 C 3.146796 3.447800 4.036747 1.389283 2.121255 15 H 3.448454 4.023035 4.165612 2.127308 3.056357 16 H 4.036480 4.164531 5.000168 2.130164 2.437395 11 12 13 14 15 11 C 0.000000 12 H 1.075990 0.000000 13 H 1.074241 1.801480 0.000000 14 C 2.412327 3.378479 2.705406 0.000000 15 H 2.705597 3.756660 2.555933 1.074241 0.000000 16 H 3.378422 4.251567 3.756550 1.075993 1.801497 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 -1.412547 -0.001093 -0.277666 2 1 0 -1.804398 -0.001186 -1.279619 3 6 0 -0.976078 -1.206988 0.256554 4 1 0 -1.298966 -2.126829 -0.198855 5 1 0 -0.821915 -1.278845 1.317250 6 6 0 -0.978080 1.205328 0.256975 7 1 0 -0.823656 1.277052 1.317629 8 1 0 -1.302618 2.124742 -0.198110 9 6 0 1.412538 0.001264 0.277668 10 1 0 1.804339 0.001762 1.279641 11 6 0 0.975975 1.206929 -0.256964 12 1 0 1.298963 2.126959 0.197984 13 1 0 0.821420 1.278313 -1.317628 14 6 0 0.978189 -1.205397 -0.256577 15 1 0 0.824287 -1.277618 -1.317281 16 1 0 1.302567 -2.124606 0.199048 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907648 4.0334853 2.4715904 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7578312239 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "OJA_Chair_TS_Guess_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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. SCF Done: E(RHF) = -231.619322455 A.U. after 1 cycles NFock= 1 Conv=0.62D-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=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 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= 5.14D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.74D-05 3.26D-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= 4.06D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.59D-12 7.08D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.95D-13 2.82D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.42D-14 7.46D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-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= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.77D-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. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 302 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03225 -0.95521 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63083 -0.60682 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50793 -0.50753 -0.50299 Alpha occ. eigenvalues -- -0.47901 -0.33709 -0.28107 Alpha virt. eigenvalues -- 0.14414 0.20675 0.28003 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33095 0.34109 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57355 0.88002 0.88842 0.89368 Alpha virt. eigenvalues -- 0.93601 0.97946 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09163 1.12131 1.14694 1.20025 Alpha virt. eigenvalues -- 1.26120 1.28950 1.29576 1.31544 1.33178 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40629 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45974 1.48858 1.61264 1.62739 1.67682 Alpha virt. eigenvalues -- 1.77717 1.95837 2.00055 2.28241 2.30807 Alpha virt. eigenvalues -- 2.75415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303715 0.407686 0.438446 -0.044472 -0.049739 0.438458 2 H 0.407686 0.468727 -0.042367 -0.002378 0.002274 -0.042381 3 C 0.438446 -0.042367 5.373081 0.387643 0.397084 -0.112857 4 H -0.044472 -0.002378 0.387643 0.471765 -0.024082 0.003385 5 H -0.049739 0.002274 0.397084 -0.024082 0.474413 0.000553 6 C 0.438458 -0.042381 -0.112857 0.003385 0.000553 5.373138 7 H -0.049729 0.002274 0.000556 -0.000042 0.001855 0.397083 8 H -0.044483 -0.002377 0.003386 -0.000062 -0.000042 0.387645 9 C -0.052636 0.000010 -0.055790 0.001083 -0.006385 -0.055802 10 H 0.000010 0.000004 0.000219 -0.000016 0.000397 0.000214 11 C -0.055814 0.000215 -0.018454 0.000187 0.000460 0.093308 12 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010550 13 H -0.006391 0.000398 0.000461 -0.000011 -0.000005 -0.021003 14 C -0.055771 0.000218 0.093333 -0.010549 -0.021003 -0.018448 15 H -0.006381 0.000397 -0.020994 -0.000564 0.000959 0.000460 16 H 0.001083 -0.000016 -0.010551 -0.000292 -0.000563 0.000187 7 8 9 10 11 12 1 C -0.049729 -0.044483 -0.052636 0.000010 -0.055814 0.001083 2 H 0.002274 -0.002377 0.000010 0.000004 0.000215 -0.000016 3 C 0.000556 0.003386 -0.055790 0.000219 -0.018454 0.000187 4 H -0.000042 -0.000062 0.001083 -0.000016 0.000187 0.000000 5 H 0.001855 -0.000042 -0.006385 0.000397 0.000460 -0.000011 6 C 0.397083 0.387645 -0.055802 0.000214 0.093308 -0.010550 7 H 0.474379 -0.024071 -0.006390 0.000398 -0.021002 -0.000562 8 H -0.024071 0.471743 0.001083 -0.000016 -0.010548 -0.000292 9 C -0.006390 0.001083 5.303722 0.407687 0.438459 -0.044471 10 H 0.000398 -0.000016 0.407687 0.468732 -0.042375 -0.002377 11 C -0.021002 -0.010548 0.438459 -0.042375 5.373144 0.387643 12 H -0.000562 -0.000292 -0.044471 -0.002377 0.387643 0.471739 13 H 0.000959 -0.000562 -0.049738 0.002274 0.397083 -0.024075 14 C 0.000461 0.000187 0.438446 -0.042376 -0.112857 0.003385 15 H -0.000005 -0.000011 -0.049729 0.002274 0.000553 -0.000042 16 H -0.000011 0.000000 -0.044486 -0.002379 0.003386 -0.000062 13 14 15 16 1 C -0.006391 -0.055771 -0.006381 0.001083 2 H 0.000398 0.000218 0.000397 -0.000016 3 C 0.000461 0.093333 -0.020994 -0.010551 4 H -0.000011 -0.010549 -0.000564 -0.000292 5 H -0.000005 -0.021003 0.000959 -0.000563 6 C -0.021003 -0.018448 0.000460 0.000187 7 H 0.000959 0.000461 -0.000005 -0.000011 8 H -0.000562 0.000187 -0.000011 0.000000 9 C -0.049738 0.438446 -0.049729 -0.044486 10 H 0.002274 -0.042376 0.002274 -0.002379 11 C 0.397083 -0.112857 0.000553 0.003386 12 H -0.024075 0.003385 -0.000042 -0.000062 13 H 0.474400 0.000556 0.001855 -0.000042 14 C 0.000556 5.373079 0.397080 0.387642 15 H 0.001855 0.397080 0.474385 -0.024077 16 H -0.000042 0.387642 -0.024077 0.471775 Mulliken charges: 1 1 C -0.225064 2 H 0.207332 3 C -0.433381 4 H 0.218404 5 H 0.223834 6 C -0.433391 7 H 0.223846 8 H 0.218421 9 C -0.225064 10 H 0.207330 11 C -0.433389 12 H 0.218421 13 H 0.223838 14 C -0.433382 15 H 0.223839 16 H 0.218405 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017732 3 C 0.008858 6 C 0.008877 9 C -0.017734 11 C 0.008871 14 C 0.008861 APT charges: 1 1 C -0.212421 2 H 0.027453 3 C 0.084181 4 H 0.018010 5 H -0.009729 6 C 0.084186 7 H -0.009711 8 H 0.018032 9 C -0.212431 10 H 0.027452 11 C 0.084172 12 H 0.018037 13 H -0.009724 14 C 0.084211 15 H -0.009715 16 H 0.017998 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184968 3 C 0.092461 6 C 0.092506 9 C -0.184979 11 C 0.092486 14 C 0.092494 Electronic spatial extent (au): = 569.8960 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3751 YY= -35.6418 ZZ= -36.8767 XY= -0.0077 XZ= 2.0257 YZ= 0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4106 YY= 3.3227 ZZ= 2.0879 XY= -0.0077 XZ= 2.0257 YZ= 0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= 0.0024 ZZZ= -0.0001 XYY= -0.0002 XXY= 0.0016 XXZ= -0.0005 XZZ= 0.0003 YZZ= -0.0014 YYZ= 0.0001 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6657 YYYY= -308.2098 ZZZZ= -86.4972 XXXY= -0.0523 XXXZ= 13.2389 YYYX= -0.0138 YYYZ= 0.0090 ZZZX= 2.6552 ZZZY= 0.0031 XXYY= -111.4843 XXZZ= -73.4666 YYZZ= -68.8258 XXYZ= 0.0038 YYXZ= 4.0257 ZZXY= -0.0034 N-N= 2.317578312239D+02 E-N=-1.001856374658D+03 KE= 2.312266268726D+02 Exact polarizability: 64.163 -0.008 70.941 5.802 0.005 49.764 Approx polarizability: 63.870 -0.007 69.192 7.399 0.007 45.876 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 --- -817.9369 0.0008 0.0009 0.0009 0.1848 2.2831 Low frequencies --- 2.6829 209.5428 395.9496 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0444469 2.5566386 0.4527737 Diagonal vibrational hyperpolarizability: -0.0019362 -0.0156990 -0.0003315 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 -- -817.9369 209.5428 395.9496 Red. masses -- 9.8851 2.2190 6.7648 Frc consts -- 3.8965 0.0574 0.6249 IR Inten -- 5.8584 1.5748 0.0000 Raman Activ -- 0.0000 0.0000 16.9148 Depolar (P) -- 0.5401 0.3524 0.3837 Depolar (U) -- 0.7014 0.5212 0.5546 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 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 8 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 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 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 16 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 4 5 6 A A A Frequencies -- 419.1892 422.0447 497.0867 Red. masses -- 4.3759 1.9981 1.8038 Frc consts -- 0.4530 0.2097 0.2626 IR Inten -- 0.0003 6.3556 0.0000 Raman Activ -- 17.2203 0.0009 3.8798 Depolar (P) -- 0.7500 0.7497 0.5425 Depolar (U) -- 0.8571 0.8569 0.7034 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 -0.25 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 8 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 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 -0.25 -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 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 16 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 7 8 9 A A A Frequencies -- 528.0824 574.7857 876.1877 Red. masses -- 1.5775 2.6374 1.6029 Frc consts -- 0.2592 0.5134 0.7250 IR Inten -- 1.2912 0.0000 171.7240 Raman Activ -- 0.0000 36.2111 0.0010 Depolar (P) -- 0.7439 0.7495 0.7234 Depolar (U) -- 0.8532 0.8568 0.8395 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 -0.37 0.03 0.12 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 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 8 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.12 9 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.15 0.00 -0.01 10 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.32 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 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 16 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 10 11 12 A A A Frequencies -- 876.6595 905.2154 909.6355 Red. masses -- 1.3912 1.1816 1.1447 Frc consts -- 0.6300 0.5704 0.5581 IR Inten -- 0.0177 30.2013 0.0002 Raman Activ -- 9.7534 0.0000 0.7407 Depolar (P) -- 0.7222 0.6513 0.7500 Depolar (U) -- 0.8387 0.7888 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 0.41 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 0.30 0.02 -0.15 -0.42 0.02 0.17 -0.21 -0.11 0.25 5 1 -0.13 -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 -0.13 0.06 0.04 0.18 0.03 -0.05 -0.29 0.19 0.07 8 1 0.30 -0.02 -0.16 0.42 0.02 -0.17 0.21 -0.11 -0.25 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 0.14 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 16 1 -0.31 0.02 0.16 0.42 0.02 -0.17 -0.21 0.11 0.26 13 14 15 A A A Frequencies -- 1019.1394 1087.1598 1097.1311 Red. masses -- 1.2973 1.9468 1.2733 Frc consts -- 0.7939 1.3557 0.9030 IR Inten -- 3.4817 0.0000 38.4144 Raman Activ -- 0.0000 36.4052 0.0000 Depolar (P) -- 0.3073 0.1282 0.5558 Depolar (U) -- 0.4701 0.2272 0.7145 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 0.01 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 0.24 -0.29 -0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 8 1 -0.02 0.15 0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 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 0.01 0.15 -0.23 0.14 0.22 -0.28 -0.11 -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 0.24 -0.29 -0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 16 1 -0.02 0.15 0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 16 17 18 A A A Frequencies -- 1107.4218 1135.3445 1137.2953 Red. masses -- 1.0524 1.7026 1.0261 Frc consts -- 0.7604 1.2931 0.7820 IR Inten -- 0.0001 4.2967 2.7753 Raman Activ -- 3.5595 0.0000 0.0000 Depolar (P) -- 0.7500 0.6210 0.2796 Depolar (U) -- 0.8571 0.7662 0.4370 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 -0.09 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 0.23 0.25 -0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 8 1 -0.26 -0.16 -0.10 -0.31 -0.27 -0.09 -0.24 -0.12 -0.06 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 -0.09 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 -0.23 -0.25 0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 16 1 0.26 0.16 0.10 -0.31 -0.27 -0.09 -0.24 -0.12 -0.06 19 20 21 A A A Frequencies -- 1164.9209 1221.9613 1247.3400 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9768 12.5973 7.7129 Depolar (P) -- 0.6645 0.0863 0.7500 Depolar (U) -- 0.7985 0.1588 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 0.20 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 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 8 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.07 0.09 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 10 1 -0.20 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 -0.01 -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 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 16 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.07 -0.09 22 23 24 A A A Frequencies -- 1267.1295 1367.8249 1391.5518 Red. masses -- 1.3422 1.4595 1.8721 Frc consts -- 1.2697 1.6089 2.1359 IR Inten -- 6.2034 2.9387 0.0000 Raman Activ -- 0.0000 0.0000 23.8849 Depolar (P) -- 0.6562 0.6076 0.2107 Depolar (U) -- 0.7924 0.7559 0.3481 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 0.20 -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 0.40 0.08 -0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 8 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 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 0.40 0.08 -0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 16 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8602 1414.4103 1575.2094 Red. masses -- 1.3655 1.9621 1.4007 Frc consts -- 1.6037 2.3127 2.0477 IR Inten -- 0.0000 1.1719 4.9101 Raman Activ -- 26.1146 0.0000 0.0000 Depolar (P) -- 0.7500 0.7364 0.7500 Depolar (U) -- 0.8571 0.8482 0.8571 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 0.00 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 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 5 1 -0.07 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 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 8 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 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 0.00 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 -0.20 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 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9470 1677.7030 1679.4535 Red. masses -- 1.2441 1.4321 1.2231 Frc consts -- 1.8905 2.3750 2.0326 IR Inten -- 0.0000 0.1991 11.5283 Raman Activ -- 18.3152 0.0001 0.0001 Depolar (P) -- 0.7500 0.7077 0.7473 Depolar (U) -- 0.8571 0.8288 0.8554 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 -0.08 0.26 -0.02 -0.11 0.34 -0.03 0.07 -0.32 0.05 8 1 0.07 0.19 0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 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 0.08 -0.26 0.02 -0.11 0.34 -0.03 0.07 -0.32 0.05 16 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.6954 1731.9794 3299.2017 Red. masses -- 1.2185 2.5163 1.0604 Frc consts -- 2.0280 4.4473 6.8007 IR Inten -- 0.0001 0.0000 18.9671 Raman Activ -- 18.7512 3.3333 0.1166 Depolar (P) -- 0.7470 0.7500 0.7491 Depolar (U) -- 0.8552 0.8571 0.8566 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 0.11 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 -0.34 -0.17 5 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 0.05 -0.01 0.27 6 6 -0.01 -0.06 -0.03 0.02 0.11 0.03 0.00 -0.03 -0.01 7 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 0.04 0.01 0.24 8 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 -0.10 0.30 -0.16 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 0.11 0.00 0.26 11 6 0.01 -0.06 0.03 0.02 -0.11 0.03 0.00 0.03 -0.01 12 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 -0.10 -0.31 -0.16 13 1 0.07 0.32 0.05 0.04 0.32 0.06 0.04 -0.01 0.24 14 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 0.01 -0.03 -0.01 15 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 0.05 0.01 0.27 16 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 -0.11 0.34 -0.17 34 35 36 A A A Frequencies -- 3299.6926 3303.9969 3306.0543 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7926 6.8396 6.8074 IR Inten -- 0.0454 0.0041 42.1403 Raman Activ -- 48.5539 148.8488 0.0120 Depolar (P) -- 0.7500 0.2694 0.3707 Depolar (U) -- 0.8571 0.4245 0.5409 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 -0.01 0.00 -0.01 -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 -0.10 -0.31 -0.16 0.10 0.30 0.15 0.11 0.31 0.16 5 1 0.05 -0.01 0.31 -0.04 0.01 -0.23 -0.05 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 -0.06 -0.01 -0.33 -0.04 -0.01 -0.23 0.06 0.02 0.34 8 1 0.11 -0.33 0.18 0.10 -0.29 0.15 -0.11 0.31 -0.16 9 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 10 1 -0.01 0.00 -0.01 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 0.34 0.18 -0.10 -0.29 -0.15 0.11 0.31 0.16 13 1 -0.06 0.01 -0.33 0.04 -0.01 0.23 -0.06 0.02 -0.34 14 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 15 1 0.05 0.01 0.31 0.04 0.01 0.23 0.05 0.02 0.33 16 1 -0.10 0.30 -0.16 -0.10 0.30 -0.15 -0.11 0.31 -0.16 37 38 39 A A A Frequencies -- 3316.8702 3319.4544 3372.5030 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0506 7.0348 7.4693 IR Inten -- 26.5815 0.0001 6.2481 Raman Activ -- 0.0001 320.2551 0.0058 Depolar (P) -- 0.5785 0.1413 0.6357 Depolar (U) -- 0.7330 0.2475 0.7772 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 -0.04 -0.01 -0.21 -0.04 -0.01 -0.26 -0.06 -0.03 -0.36 8 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 9 6 -0.02 0.00 -0.05 0.02 0.00 0.04 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 -0.04 -0.01 -0.21 0.04 0.02 0.26 -0.06 -0.03 -0.36 16 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 40 41 42 A A A Frequencies -- 3378.1310 3378.4925 3383.0086 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4939 7.4889 7.4995 IR Inten -- 0.0003 0.0023 43.2854 Raman Activ -- 124.6402 93.4167 0.0043 Depolar (P) -- 0.6440 0.7490 0.7479 Depolar (U) -- 0.7834 0.8565 0.8557 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 0.01 -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 0.10 0.30 0.15 -0.09 -0.26 -0.12 -0.09 -0.27 -0.13 5 1 0.06 -0.03 0.37 -0.05 0.02 -0.35 -0.06 0.03 -0.36 6 6 -0.01 0.02 -0.04 -0.01 0.02 -0.05 0.01 -0.02 0.04 7 1 0.05 0.03 0.32 0.06 0.03 0.40 -0.06 -0.03 -0.37 8 1 0.09 -0.26 0.13 0.10 -0.30 0.14 -0.09 0.27 -0.13 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 -0.01 0.00 -0.01 -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 -0.31 -0.15 0.09 0.25 0.12 -0.09 -0.27 -0.13 13 1 -0.06 0.03 -0.38 0.05 -0.02 0.34 -0.06 0.03 -0.36 14 6 0.01 -0.02 0.04 0.01 -0.02 0.05 0.01 -0.02 0.04 15 1 -0.05 -0.03 -0.31 -0.06 -0.03 -0.40 -0.06 -0.03 -0.36 16 1 -0.09 0.26 -0.12 -0.10 0.30 -0.14 -0.09 0.27 -0.13 ------------------- - 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 -- 393.12430 447.43964 730.19428 X 0.99990 -0.00053 0.01382 Y 0.00053 1.00000 0.00001 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19358 0.11862 Rotational constants (GHZ): 4.59076 4.03349 2.47159 1 imaginary frequencies ignored. Zero-point vibrational energy 400708.7 (Joules/Mol) 95.77168 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.48 569.68 603.12 607.23 715.20 (Kelvin) 759.79 826.99 1260.64 1261.32 1302.40 1308.76 1466.31 1564.18 1578.52 1593.33 1633.51 1636.31 1676.06 1758.13 1794.64 1823.11 1967.99 2002.13 2031.35 2035.02 2266.37 2310.60 2413.84 2416.36 2418.14 2491.93 4746.81 4747.52 4753.71 4756.67 4772.23 4775.95 4852.27 4860.37 4860.89 4867.39 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158926 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 20.849 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.357 14.887 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 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814265D-57 -57.089234 -131.452820 Total V=0 0.129363D+14 13.111809 30.191055 Vib (Bot) 0.217155D-69 -69.663229 -160.405514 Vib (Bot) 1 0.948029D+00 -0.023178 -0.053370 Vib (Bot) 2 0.451480D+00 -0.345362 -0.795225 Vib (Bot) 3 0.419138D+00 -0.377643 -0.869555 Vib (Bot) 4 0.415394D+00 -0.381540 -0.878529 Vib (Bot) 5 0.331487D+00 -0.479534 -1.104168 Vib (Bot) 6 0.303389D+00 -0.518000 -1.192739 Vib (Bot) 7 0.266494D+00 -0.574312 -1.322402 Vib (V=0) 0.344996D+01 0.537814 1.238362 Vib (V=0) 1 0.157180D+01 0.196398 0.452223 Vib (V=0) 2 0.117367D+01 0.069547 0.160137 Vib (V=0) 3 0.115244D+01 0.061618 0.141881 Vib (V=0) 4 0.115004D+01 0.060713 0.139797 Vib (V=0) 5 0.109990D+01 0.041354 0.095222 Vib (V=0) 6 0.108485D+01 0.035368 0.081438 Vib (V=0) 7 0.106659D+01 0.027996 0.064463 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128291D+06 5.108198 11.762060 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017624 0.000000212 0.000001764 2 1 -0.000000506 0.000005491 -0.000000335 3 6 0.000004610 0.000015142 -0.000021024 4 1 -0.000002271 -0.000008563 0.000005231 5 1 0.000001376 -0.000001255 0.000001954 6 6 0.000007927 0.000008656 0.000007635 7 1 -0.000008639 -0.000003280 -0.000001679 8 1 0.000000455 -0.000003272 -0.000002879 9 6 -0.000019184 0.000005157 0.000002836 10 1 0.000000514 -0.000004785 0.000000102 11 6 0.000007037 -0.000004318 0.000008713 12 1 -0.000002121 0.000005255 -0.000005158 13 1 0.000007072 -0.000003591 -0.000002615 14 6 -0.000013317 -0.000009283 0.000001068 15 1 -0.000007476 -0.000000270 0.000000194 16 1 0.000006900 -0.000001298 0.000004192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021024 RMS 0.000007273 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014730 RMS 0.000004390 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07446 0.00546 0.01088 0.01453 0.01663 Eigenvalues --- 0.02072 0.02900 0.03079 0.04509 0.04661 Eigenvalues --- 0.04988 0.05230 0.06163 0.06298 0.06414 Eigenvalues --- 0.06666 0.06715 0.06840 0.07155 0.08321 Eigenvalues --- 0.08362 0.08702 0.10410 0.12712 0.13930 Eigenvalues --- 0.16253 0.17255 0.18087 0.36653 0.38833 Eigenvalues --- 0.38928 0.39060 0.39133 0.39256 0.39261 Eigenvalues --- 0.39640 0.39717 0.39822 0.39824 0.47161 Eigenvalues --- 0.51473 0.54401 Eigenvectors required to have negative eigenvalues: R9 R6 R12 R2 R11 1 0.55169 -0.55166 0.14748 0.14748 -0.14747 R3 D35 D4 D11 D42 1 -0.14747 -0.11268 -0.11265 -0.11264 -0.11262 Angle between quadratic step and forces= 59.87 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028910 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62534 0.00000 0.00000 -0.00001 -0.00001 2.62534 R3 2.62533 0.00000 0.00000 0.00001 0.00001 2.62534 R4 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R5 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R6 3.81821 -0.00001 0.00000 -0.00015 -0.00015 3.81806 R7 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R8 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R9 3.81821 -0.00001 0.00000 -0.00015 -0.00015 3.81806 R10 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R11 2.62532 -0.00001 0.00000 0.00001 0.00001 2.62534 R12 2.62536 0.00000 0.00000 -0.00003 -0.00003 2.62534 R13 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R14 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R15 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R16 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 2.06289 -0.00001 0.00000 -0.00006 -0.00006 2.06283 A2 2.06279 0.00000 0.00000 0.00004 0.00004 2.06283 A3 2.10311 0.00000 0.00000 0.00003 0.00003 2.10314 A4 2.07717 -0.00001 0.00000 -0.00009 -0.00009 2.07707 A5 2.07468 0.00000 0.00000 0.00007 0.00007 2.07474 A6 1.77780 -0.00001 0.00000 -0.00018 -0.00018 1.77762 A7 1.98645 0.00000 0.00000 0.00006 0.00006 1.98651 A8 1.75527 0.00000 0.00000 0.00001 0.00001 1.75528 A9 1.68304 0.00000 0.00000 0.00012 0.00012 1.68316 A10 2.07477 -0.00001 0.00000 -0.00002 -0.00002 2.07474 A11 2.07708 0.00001 0.00000 -0.00001 -0.00001 2.07707 A12 1.77751 0.00000 0.00000 0.00011 0.00011 1.77762 A13 1.98658 0.00000 0.00000 -0.00007 -0.00007 1.98651 A14 1.68310 0.00001 0.00000 0.00006 0.00006 1.68316 A15 1.75528 0.00000 0.00000 0.00000 0.00000 1.75528 A16 2.06286 0.00000 0.00000 -0.00003 -0.00003 2.06283 A17 2.06281 0.00000 0.00000 0.00002 0.00002 2.06283 A18 2.10312 0.00000 0.00000 0.00002 0.00002 2.10314 A19 1.77760 -0.00001 0.00000 0.00002 0.00002 1.77762 A20 1.75527 0.00000 0.00000 0.00001 0.00001 1.75528 A21 1.68309 0.00000 0.00000 0.00007 0.00007 1.68316 A22 2.07718 0.00000 0.00000 -0.00010 -0.00010 2.07707 A23 2.07470 0.00000 0.00000 0.00004 0.00004 2.07474 A24 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A25 1.77769 0.00000 0.00000 -0.00006 -0.00006 1.77762 A26 1.68317 0.00000 0.00000 -0.00001 -0.00001 1.68316 A27 1.75521 0.00000 0.00000 0.00007 0.00007 1.75528 A28 2.07474 0.00000 0.00000 0.00000 0.00000 2.07474 A29 2.07705 0.00000 0.00000 0.00002 0.00002 2.07707 A30 1.98654 0.00000 0.00000 -0.00002 -0.00002 1.98651 D1 -0.31552 0.00000 0.00000 -0.00004 -0.00004 -0.31556 D2 -2.87091 0.00000 0.00000 -0.00013 -0.00013 -2.87103 D3 1.59243 0.00000 0.00000 -0.00019 -0.00019 1.59224 D4 -3.10262 0.00000 0.00000 -0.00007 -0.00007 -3.10268 D5 0.62518 0.00000 0.00000 -0.00015 -0.00015 0.62503 D6 -1.19466 -0.00001 0.00000 -0.00021 -0.00021 -1.19487 D7 2.87128 0.00000 0.00000 -0.00025 -0.00025 2.87103 D8 0.31561 0.00000 0.00000 -0.00004 -0.00004 0.31556 D9 -1.59213 0.00000 0.00000 -0.00012 -0.00012 -1.59224 D10 -0.62479 0.00000 0.00000 -0.00024 -0.00024 -0.62503 D11 3.10272 0.00000 0.00000 -0.00004 -0.00004 3.10268 D12 1.19499 0.00001 0.00000 -0.00011 -0.00011 1.19487 D13 0.95908 0.00000 0.00000 0.00042 0.00042 0.95950 D14 -1.15883 0.00000 0.00000 0.00044 0.00044 -1.15839 D15 3.10408 0.00000 0.00000 0.00045 0.00045 3.10453 D16 3.10427 0.00000 0.00000 0.00026 0.00026 3.10453 D17 0.98636 0.00000 0.00000 0.00028 0.00028 0.98664 D18 -1.03391 0.00000 0.00000 0.00029 0.00029 -1.03362 D19 -1.15876 0.00000 0.00000 0.00036 0.00036 -1.15839 D20 3.00652 0.00000 0.00000 0.00038 0.00038 3.00690 D21 0.98625 0.00000 0.00000 0.00039 0.00039 0.98664 D22 -0.95993 0.00001 0.00000 0.00044 0.00044 -0.95950 D23 -3.10507 0.00001 0.00000 0.00053 0.00053 -3.10453 D24 1.15788 0.00000 0.00000 0.00051 0.00051 1.15839 D25 1.15794 0.00000 0.00000 0.00046 0.00046 1.15839 D26 -0.98719 0.00000 0.00000 0.00055 0.00055 -0.98664 D27 -3.00743 0.00000 0.00000 0.00053 0.00053 -3.00690 D28 -3.10494 0.00000 0.00000 0.00040 0.00040 -3.10453 D29 1.03312 0.00000 0.00000 0.00050 0.00050 1.03362 D30 -0.98712 0.00000 0.00000 0.00048 0.00048 -0.98664 D31 -1.59201 -0.00001 0.00000 -0.00023 -0.00023 -1.59224 D32 0.31581 -0.00001 0.00000 -0.00025 -0.00025 0.31556 D33 2.87138 -0.00001 0.00000 -0.00035 -0.00035 2.87103 D34 1.19506 0.00000 0.00000 -0.00018 -0.00018 1.19487 D35 3.10288 0.00000 0.00000 -0.00020 -0.00020 3.10268 D36 -0.62473 0.00000 0.00000 -0.00030 -0.00030 -0.62503 D37 1.59245 -0.00001 0.00000 -0.00021 -0.00021 1.59224 D38 -2.87078 0.00000 0.00000 -0.00026 -0.00026 -2.87103 D39 -0.31530 -0.00001 0.00000 -0.00026 -0.00026 -0.31556 D40 -1.19463 -0.00001 0.00000 -0.00025 -0.00025 -1.19487 D41 0.62533 -0.00001 0.00000 -0.00030 -0.00030 0.62503 D42 -3.10238 -0.00001 0.00000 -0.00030 -0.00030 -3.10268 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000873 0.001800 YES RMS Displacement 0.000289 0.001200 YES Predicted change in Energy=-2.234511D-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) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0205 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0205 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1949 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1891 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4996 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.013 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8703 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8606 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8152 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5697 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.431 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8755 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0081 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8439 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8226 -DE/DX = 0.0 ! ! A14 A(7,6,11) 96.4345 -DE/DX = 0.0 ! ! A15 A(8,6,11) 100.5702 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.193 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1902 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.4999 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.849 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.5698 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.4339 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0134 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8716 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8187 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8539 -DE/DX = 0.0 ! ! A26 A(3,14,15) 96.4386 -DE/DX = 0.0 ! ! A27 A(3,14,16) 100.5663 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.874 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0063 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8201 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0781 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.4908 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.2395 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7668 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.8204 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) -68.4492 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 164.5124 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 18.0829 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -91.2223 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -35.7977 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 177.7728 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 68.4676 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) 54.951 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -66.3963 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 177.8508 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.8617 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 56.5143 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -59.2386 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) -66.3918 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 172.2609 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 56.508 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -55.0002 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.9072 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 66.3419 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 66.3449 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -56.5621 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -172.313 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -177.8998 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 59.1932 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -56.5577 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -91.2155 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0947 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.5181 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 68.4717 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.7819 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.7947 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 91.2407 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -164.4834 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -18.0655 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -68.447 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 35.8289 -DE/DX = 0.0 ! ! 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FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 0 days 0 hours 0 minutes 20.3 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 14:59:27 2013.