Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4640. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Feb-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_FC.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- Chair_TS_FC ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.57862 0.3302 0.50409 H 1.51139 1.35322 0.18419 H 2.49317 -0.19186 0.30226 C 0.51961 -0.28959 1.15402 H 0.64389 -1.31583 1.45135 C -0.6893 0.32826 1.44537 H -1.47722 -0.19525 1.95013 H -0.86983 1.35119 1.1725 C -1.57086 -0.26843 -0.47993 H -1.50363 -1.29146 -0.16003 H -2.48541 0.25362 -0.2781 C -0.51185 0.35136 -1.12986 H -0.63613 1.37759 -1.42719 C 0.69706 -0.2665 -1.42121 H 1.48498 0.25701 -1.92597 H 0.87759 -1.28943 -1.14834 Add virtual bond connecting atoms C9 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.16D+00. The following ModRedundant input section has been read: B 6 9 F B 1 14 2.2000 B B 6 9 2.2000 B B 1 14 F Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 estimate D2E/DX2 ! ! R2 R(1,3) 1.0722 estimate D2E/DX2 ! ! R3 R(1,4) 1.3885 estimate D2E/DX2 ! ! R4 R(1,14) 2.2 Frozen ! ! R5 R(4,5) 1.0756 estimate D2E/DX2 ! ! R6 R(4,6) 1.3885 estimate D2E/DX2 ! ! R7 R(6,7) 1.0722 estimate D2E/DX2 ! ! R8 R(6,8) 1.074 estimate D2E/DX2 ! ! R9 R(6,9) 2.2 Frozen ! ! R10 R(9,10) 1.074 estimate D2E/DX2 ! ! R11 R(9,11) 1.0722 estimate D2E/DX2 ! ! R12 R(9,12) 1.3885 estimate D2E/DX2 ! ! R13 R(12,13) 1.0756 estimate D2E/DX2 ! ! R14 R(12,14) 1.3885 estimate D2E/DX2 ! ! R15 R(14,15) 1.0722 estimate D2E/DX2 ! ! R16 R(14,16) 1.074 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.4591 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.1212 estimate D2E/DX2 ! ! A3 A(2,1,14) 88.4298 estimate D2E/DX2 ! ! A4 A(3,1,4) 121.4197 estimate D2E/DX2 ! ! A5 A(3,1,14) 92.579 estimate D2E/DX2 ! ! A6 A(4,1,14) 89.0226 estimate D2E/DX2 ! ! A7 A(1,4,5) 117.8473 estimate D2E/DX2 ! ! A8 A(1,4,6) 124.3054 estimate D2E/DX2 ! ! A9 A(5,4,6) 117.8473 estimate D2E/DX2 ! ! A10 A(4,6,7) 121.4197 estimate D2E/DX2 ! ! A11 A(4,6,8) 121.1212 estimate D2E/DX2 ! ! A12 A(4,6,9) 92.5541 estimate D2E/DX2 ! ! A13 A(7,6,8) 117.4591 estimate D2E/DX2 ! ! A14 A(7,6,9) 89.1459 estimate D2E/DX2 ! ! A15 A(8,6,9) 88.2016 estimate D2E/DX2 ! ! A16 A(6,9,10) 88.4298 estimate D2E/DX2 ! ! A17 A(6,9,11) 92.579 estimate D2E/DX2 ! ! A18 A(6,9,12) 89.0226 estimate D2E/DX2 ! ! A19 A(10,9,11) 117.4591 estimate D2E/DX2 ! ! A20 A(10,9,12) 121.1212 estimate D2E/DX2 ! ! A21 A(11,9,12) 121.4197 estimate D2E/DX2 ! ! A22 A(9,12,13) 117.8473 estimate D2E/DX2 ! ! A23 A(9,12,14) 124.3054 estimate D2E/DX2 ! ! A24 A(13,12,14) 117.8473 estimate D2E/DX2 ! ! A25 A(1,14,12) 92.5541 estimate D2E/DX2 ! ! A26 A(1,14,15) 89.1459 estimate D2E/DX2 ! ! A27 A(1,14,16) 88.2016 estimate D2E/DX2 ! ! A28 A(12,14,15) 121.4197 estimate D2E/DX2 ! ! A29 A(12,14,16) 121.1212 estimate D2E/DX2 ! ! A30 A(15,14,16) 117.4591 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(14,1,4,5) 92.4251 estimate D2E/DX2 ! ! D6 D(14,1,4,6) -87.5749 estimate D2E/DX2 ! ! D7 D(2,1,14,12) -65.4677 estimate D2E/DX2 ! ! D8 D(2,1,14,15) 55.946 estimate D2E/DX2 ! ! D9 D(2,1,14,16) 173.4534 estimate D2E/DX2 ! ! D10 D(3,1,14,12) 177.1115 estimate D2E/DX2 ! ! D11 D(3,1,14,15) -61.4747 estimate D2E/DX2 ! ! D12 D(3,1,14,16) 56.0326 estimate D2E/DX2 ! ! D13 D(4,1,14,12) 55.7029 estimate D2E/DX2 ! ! D14 D(4,1,14,15) 177.1166 estimate D2E/DX2 ! ! D15 D(4,1,14,16) -65.3761 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D17 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D18 D(1,4,6,9) 89.4405 estimate D2E/DX2 ! ! D19 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D20 D(5,4,6,8) -180.0 estimate D2E/DX2 ! ! D21 D(5,4,6,9) -90.5595 estimate D2E/DX2 ! ! D22 D(4,6,9,10) 65.4677 estimate D2E/DX2 ! ! D23 D(4,6,9,11) -177.1115 estimate D2E/DX2 ! ! D24 D(4,6,9,12) -55.7029 estimate D2E/DX2 ! ! D25 D(7,6,9,10) -55.946 estimate D2E/DX2 ! ! D26 D(7,6,9,11) 61.4747 estimate D2E/DX2 ! ! D27 D(7,6,9,12) -177.1166 estimate D2E/DX2 ! ! D28 D(8,6,9,10) -173.4534 estimate D2E/DX2 ! ! D29 D(8,6,9,11) -56.0326 estimate D2E/DX2 ! ! D30 D(8,6,9,12) 65.3761 estimate D2E/DX2 ! ! D31 D(6,9,12,13) -92.4251 estimate D2E/DX2 ! ! D32 D(6,9,12,14) 87.5749 estimate D2E/DX2 ! ! D33 D(10,9,12,13) 180.0 estimate D2E/DX2 ! ! D34 D(10,9,12,14) 0.0 estimate D2E/DX2 ! ! D35 D(11,9,12,13) 0.0 estimate D2E/DX2 ! ! D36 D(11,9,12,14) 180.0 estimate D2E/DX2 ! ! D37 D(9,12,14,1) -89.4405 estimate D2E/DX2 ! ! D38 D(9,12,14,15) 180.0 estimate D2E/DX2 ! ! D39 D(9,12,14,16) 0.0 estimate D2E/DX2 ! ! D40 D(13,12,14,1) 90.5595 estimate D2E/DX2 ! ! D41 D(13,12,14,15) 0.0 estimate D2E/DX2 ! ! D42 D(13,12,14,16) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.578624 0.330196 0.504093 2 1 0 1.511387 1.353222 0.184194 3 1 0 2.493169 -0.191856 0.302260 4 6 0 0.519605 -0.289594 1.154023 5 1 0 0.643886 -1.315828 1.451354 6 6 0 -0.689296 0.328259 1.445371 7 1 0 -1.477221 -0.195246 1.950132 8 1 0 -0.869831 1.351189 1.172495 9 6 0 -1.570865 -0.268432 -0.479933 10 1 0 -1.503627 -1.291458 -0.160034 11 1 0 -2.485410 0.253620 -0.278101 12 6 0 -0.511846 0.351357 -1.129863 13 1 0 -0.636126 1.377592 -1.427194 14 6 0 0.697055 -0.266496 -1.421211 15 1 0 1.484980 0.257009 -1.925973 16 1 0 0.877590 -1.289426 -1.148335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073983 0.000000 3 H 1.072225 1.834422 0.000000 4 C 1.388549 2.150126 2.151745 0.000000 5 H 2.116703 3.079299 2.450220 1.075643 0.000000 6 C 2.455498 2.735712 3.421302 1.388549 2.116703 7 H 3.421302 3.801061 4.298778 2.151745 2.450220 8 H 2.735712 2.578166 3.801061 2.150126 3.079299 9 C 3.353497 3.545575 4.139331 2.653361 3.119620 10 H 3.545575 4.025312 4.170998 2.612269 2.684954 11 H 4.139331 4.170998 5.032049 3.372859 3.904699 12 C 2.653361 2.612269 3.372859 2.586667 3.282972 13 H 3.119620 2.684954 3.904699 3.282972 4.144753 14 C 2.200000 2.421559 2.490372 2.581444 3.058685 15 H 2.432970 2.378063 2.486554 3.273698 3.819371 16 H 2.417673 3.026701 2.432896 2.535482 2.610306 6 7 8 9 10 6 C 0.000000 7 H 1.072225 0.000000 8 H 1.073983 1.834422 0.000000 9 C 2.200000 2.432970 2.417673 0.000000 10 H 2.421559 2.378063 3.026701 1.073983 0.000000 11 H 2.490372 2.486554 2.432896 1.072225 1.834422 12 C 2.581444 3.273698 2.535482 1.388549 2.150126 13 H 3.058685 3.819371 2.610306 2.116703 3.079299 14 C 3.239290 4.012295 3.435018 2.455498 2.735712 15 H 4.012295 4.899323 4.042631 3.421302 3.801061 16 H 3.435018 4.042631 3.925886 2.735712 2.578166 11 12 13 14 15 11 H 0.000000 12 C 2.151745 0.000000 13 H 2.450220 1.075643 0.000000 14 C 3.421302 1.388549 2.116703 0.000000 15 H 4.298778 2.151745 2.450220 1.072225 0.000000 16 H 3.801061 2.150126 3.079299 1.073983 1.834422 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.574744 0.299314 0.492013 2 1 0 1.507507 1.322340 0.172114 3 1 0 2.489290 -0.222738 0.290181 4 6 0 0.515726 -0.320476 1.141943 5 1 0 0.640006 -1.346710 1.439274 6 6 0 -0.693176 0.297378 1.433291 7 1 0 -1.481101 -0.226128 1.938053 8 1 0 -0.873710 1.320307 1.160415 9 6 0 -1.574744 -0.299314 -0.492013 10 1 0 -1.507507 -1.322340 -0.172114 11 1 0 -2.489290 0.222738 -0.290181 12 6 0 -0.515726 0.320476 -1.141943 13 1 0 -0.640006 1.346710 -1.439274 14 6 0 0.693176 -0.297378 -1.433291 15 1 0 1.481101 0.226128 -1.938053 16 1 0 0.873710 -1.320307 -1.160415 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4422940 4.0854774 2.4947359 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5098212438 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.74D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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. Initial guess orbital symmetries: Occupied (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.573124242 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17350 -11.17318 -11.16825 -11.16806 -11.15429 Alpha occ. eigenvalues -- -11.15386 -1.09943 -1.02649 -0.95315 -0.87154 Alpha occ. eigenvalues -- -0.76220 -0.75592 -0.65403 -0.63822 -0.61577 Alpha occ. eigenvalues -- -0.58139 -0.54138 -0.51749 -0.50128 -0.49980 Alpha occ. eigenvalues -- -0.48540 -0.29115 -0.27977 Alpha virt. eigenvalues -- 0.13602 0.19094 0.26833 0.27580 0.28079 Alpha virt. eigenvalues -- 0.29454 0.33385 0.34014 0.36966 0.37303 Alpha virt. eigenvalues -- 0.38499 0.38969 0.42545 0.52832 0.55716 Alpha virt. eigenvalues -- 0.57497 0.61043 0.89131 0.89602 0.91122 Alpha virt. eigenvalues -- 0.94446 0.96315 1.00435 1.04290 1.05155 Alpha virt. eigenvalues -- 1.06038 1.08898 1.12730 1.14753 1.18391 Alpha virt. eigenvalues -- 1.22452 1.29318 1.30755 1.32422 1.34759 Alpha virt. eigenvalues -- 1.35741 1.37266 1.41893 1.42345 1.42890 Alpha virt. eigenvalues -- 1.48723 1.55570 1.60863 1.64346 1.72406 Alpha virt. eigenvalues -- 1.79250 1.83220 2.15239 2.17660 2.26582 Alpha virt. eigenvalues -- 2.75668 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.347000 0.398574 0.391543 0.457435 -0.038966 -0.093978 2 H 0.398574 0.457105 -0.020598 -0.050209 0.001838 0.001774 3 H 0.391543 -0.020598 0.453873 -0.046462 -0.001300 0.002369 4 C 0.457435 -0.050209 -0.046462 5.345492 0.404782 0.460810 5 H -0.038966 0.001838 -0.001300 0.404782 0.454244 -0.038360 6 C -0.093978 0.001774 0.002369 0.460810 -0.038360 5.363480 7 H 0.002376 0.000006 -0.000045 -0.046436 -0.001325 0.392613 8 H 0.001722 0.001372 0.000008 -0.050741 0.001850 0.400249 9 C -0.012615 0.000366 0.000049 -0.051665 0.000388 0.046311 10 H 0.000366 0.000012 -0.000001 -0.003624 0.000615 -0.013516 11 H 0.000049 -0.000001 0.000000 0.000920 -0.000004 -0.005472 12 C -0.051665 -0.003624 0.000920 -0.101367 0.000830 -0.063154 13 H 0.000388 0.000615 -0.000004 0.000830 0.000004 0.000390 14 C 0.046311 -0.013516 -0.005472 -0.063154 0.000390 -0.018456 15 H -0.006643 -0.000739 -0.000707 0.000788 -0.000005 0.000126 16 H -0.014347 0.000965 -0.000471 -0.005043 0.000603 0.000562 7 8 9 10 11 12 1 C 0.002376 0.001722 -0.012615 0.000366 0.000049 -0.051665 2 H 0.000006 0.001372 0.000366 0.000012 -0.000001 -0.003624 3 H -0.000045 0.000008 0.000049 -0.000001 0.000000 0.000920 4 C -0.046436 -0.050741 -0.051665 -0.003624 0.000920 -0.101367 5 H -0.001325 0.001850 0.000388 0.000615 -0.000004 0.000830 6 C 0.392613 0.400249 0.046311 -0.013516 -0.005472 -0.063154 7 H 0.455046 -0.020492 -0.006643 -0.000739 -0.000707 0.000788 8 H -0.020492 0.460309 -0.014347 0.000965 -0.000471 -0.005043 9 C -0.006643 -0.014347 5.347000 0.398574 0.391543 0.457435 10 H -0.000739 0.000965 0.398574 0.457105 -0.020598 -0.050209 11 H -0.000707 -0.000471 0.391543 -0.020598 0.453873 -0.046462 12 C 0.000788 -0.005043 0.457435 -0.050209 -0.046462 5.345492 13 H -0.000005 0.000603 -0.038966 0.001838 -0.001300 0.404782 14 C 0.000126 0.000562 -0.093978 0.001774 0.002369 0.460810 15 H 0.000000 -0.000004 0.002376 0.000006 -0.000045 -0.046436 16 H -0.000004 0.000014 0.001722 0.001372 0.000008 -0.050741 13 14 15 16 1 C 0.000388 0.046311 -0.006643 -0.014347 2 H 0.000615 -0.013516 -0.000739 0.000965 3 H -0.000004 -0.005472 -0.000707 -0.000471 4 C 0.000830 -0.063154 0.000788 -0.005043 5 H 0.000004 0.000390 -0.000005 0.000603 6 C 0.000390 -0.018456 0.000126 0.000562 7 H -0.000005 0.000126 0.000000 -0.000004 8 H 0.000603 0.000562 -0.000004 0.000014 9 C -0.038966 -0.093978 0.002376 0.001722 10 H 0.001838 0.001774 0.000006 0.001372 11 H -0.001300 0.002369 -0.000045 0.000008 12 C 0.404782 0.460810 -0.046436 -0.050741 13 H 0.454244 -0.038360 -0.001325 0.001850 14 C -0.038360 5.363480 0.392613 0.400249 15 H -0.001325 0.392613 0.455046 -0.020492 16 H 0.001850 0.400249 -0.020492 0.460309 Mulliken charges: 1 1 C -0.427549 2 H 0.226059 3 H 0.226297 4 C -0.252357 5 H 0.214415 6 C -0.435748 7 H 0.225440 8 H 0.223443 9 C -0.427549 10 H 0.226059 11 H 0.226297 12 C -0.252357 13 H 0.214415 14 C -0.435748 15 H 0.225440 16 H 0.223443 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024807 4 C -0.037942 6 C 0.013135 9 C 0.024807 12 C -0.037942 14 C 0.013135 Electronic spatial extent (au): = 567.7285 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4853 YY= -36.5167 ZZ= -45.3058 XY= -0.9127 XZ= -4.0214 YZ= -2.4787 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9506 YY= 2.9192 ZZ= -5.8698 XY= -0.9127 XZ= -4.0214 YZ= -2.4787 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -326.7886 YYYY= -92.0760 ZZZZ= -376.5788 XXXY= -8.5947 XXXZ= -16.9275 YYYX= -3.6324 YYYZ= -7.9240 ZZZX= -19.5015 ZZZY= -15.5112 XXYY= -72.1567 XXZZ= -117.9418 YYZZ= -72.8535 XXYZ= -5.9578 YYXZ= -2.3813 ZZXY= -1.0204 N-N= 2.315098212438D+02 E-N=-1.001218603219D+03 KE= 2.311838283281D+02 Symmetry AG KE= 1.141671140766D+02 Symmetry AU KE= 1.170167142515D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.033197424 -0.020163228 -0.021575666 2 1 0.006669291 0.001978926 0.014029290 3 1 0.002869400 0.002750017 0.007666862 4 6 0.024721093 0.024582248 0.064439166 5 1 -0.000163894 -0.000361274 -0.000673892 6 6 0.004498534 -0.020350252 -0.033544854 7 1 0.004368888 0.003536566 0.009711631 8 1 0.005216936 0.001845196 0.015243652 9 6 0.033197424 0.020163228 0.021575666 10 1 -0.006669291 -0.001978926 -0.014029290 11 1 -0.002869400 -0.002750017 -0.007666862 12 6 -0.024721093 -0.024582248 -0.064439166 13 1 0.000163894 0.000361274 0.000673892 14 6 -0.004498534 0.020350252 0.033544854 15 1 -0.004368888 -0.003536566 -0.009711631 16 1 -0.005216936 -0.001845196 -0.015243652 ------------------------------------------------------------------- Cartesian Forces: Max 0.064439166 RMS 0.020011342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026359486 RMS 0.008637724 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00860 0.01847 0.02240 0.02240 0.03493 Eigenvalues --- 0.03714 0.04828 0.05049 0.05851 0.05912 Eigenvalues --- 0.05921 0.06101 0.08090 0.08094 0.08097 Eigenvalues --- 0.08117 0.08144 0.08151 0.09002 0.10194 Eigenvalues --- 0.10473 0.12001 0.16000 0.16000 0.16539 Eigenvalues --- 0.22003 0.36526 0.36526 0.36731 0.36731 Eigenvalues --- 0.36731 0.36731 0.36950 0.36950 0.36950 Eigenvalues --- 0.36950 0.42525 0.44408 0.47572 0.47572 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.45046015D-02 EMin= 8.60043788D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06197817 RMS(Int)= 0.00743597 Iteration 2 RMS(Cart)= 0.00513644 RMS(Int)= 0.00287419 Iteration 3 RMS(Cart)= 0.00002646 RMS(Int)= 0.00287406 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00287406 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.58D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02953 -0.00271 0.00000 -0.00658 -0.00658 2.02295 R2 2.02621 -0.00033 0.00000 -0.00081 -0.00081 2.02540 R3 2.62398 -0.01638 0.00000 -0.03149 -0.03149 2.59249 R4 4.15740 0.02636 0.00000 0.00000 0.00000 4.15740 R5 2.03267 0.00014 0.00000 0.00034 0.00034 2.03301 R6 2.62398 -0.01863 0.00000 -0.03581 -0.03581 2.58817 R7 2.02621 -0.00037 0.00000 -0.00088 -0.00088 2.02533 R8 2.02953 -0.00299 0.00000 -0.00727 -0.00727 2.02227 R9 4.15740 0.02636 0.00000 0.00000 0.00000 4.15740 R10 2.02953 -0.00271 0.00000 -0.00658 -0.00658 2.02295 R11 2.02621 -0.00033 0.00000 -0.00081 -0.00081 2.02540 R12 2.62398 -0.01638 0.00000 -0.03149 -0.03149 2.59249 R13 2.03267 0.00014 0.00000 0.00034 0.00034 2.03301 R14 2.62398 -0.01863 0.00000 -0.03581 -0.03581 2.58817 R15 2.02621 -0.00037 0.00000 -0.00088 -0.00088 2.02533 R16 2.02953 -0.00299 0.00000 -0.00727 -0.00727 2.02227 A1 2.05005 -0.00031 0.00000 -0.00248 -0.00665 2.04340 A2 2.11396 0.00279 0.00000 0.01330 0.00525 2.11921 A3 1.54339 -0.00005 0.00000 0.02614 0.02529 1.56868 A4 2.11917 -0.00249 0.00000 -0.01082 -0.01748 2.10170 A5 1.61581 0.00386 0.00000 0.04813 0.04732 1.66313 A6 1.55374 0.01221 0.00000 0.10505 0.10700 1.66074 A7 2.05682 0.00226 0.00000 0.01472 0.01453 2.07136 A8 2.16954 -0.00473 0.00000 -0.03050 -0.03886 2.13067 A9 2.05682 0.00247 0.00000 0.01578 0.01562 2.07245 A10 2.11917 -0.00241 0.00000 -0.01021 -0.01606 2.10312 A11 2.11396 0.00264 0.00000 0.01381 0.00763 2.12159 A12 1.61537 0.00305 0.00000 0.05998 0.06247 1.67785 A13 2.05005 -0.00023 0.00000 -0.00360 -0.00879 2.04126 A14 1.55589 0.01172 0.00000 0.08189 0.08092 1.63681 A15 1.53941 0.00065 0.00000 0.03040 0.02932 1.56872 A16 1.54339 -0.00005 0.00000 0.02614 0.02529 1.56868 A17 1.61581 0.00386 0.00000 0.04813 0.04732 1.66313 A18 1.55374 0.01221 0.00000 0.10505 0.10700 1.66074 A19 2.05005 -0.00031 0.00000 -0.00248 -0.00665 2.04340 A20 2.11396 0.00279 0.00000 0.01330 0.00525 2.11921 A21 2.11917 -0.00249 0.00000 -0.01082 -0.01748 2.10170 A22 2.05682 0.00226 0.00000 0.01472 0.01453 2.07136 A23 2.16954 -0.00473 0.00000 -0.03050 -0.03886 2.13067 A24 2.05682 0.00247 0.00000 0.01578 0.01562 2.07245 A25 1.61537 0.00305 0.00000 0.05998 0.06247 1.67785 A26 1.55589 0.01172 0.00000 0.08189 0.08092 1.63681 A27 1.53941 0.00065 0.00000 0.03040 0.02932 1.56872 A28 2.11917 -0.00241 0.00000 -0.01021 -0.01606 2.10312 A29 2.11396 0.00264 0.00000 0.01381 0.00763 2.12159 A30 2.05005 -0.00023 0.00000 -0.00360 -0.00879 2.04126 D1 3.14159 0.00757 0.00000 0.09323 0.09353 -3.04807 D2 0.00000 0.01918 0.00000 0.23746 0.23681 0.23681 D3 0.00000 -0.01161 0.00000 -0.12077 -0.12010 -0.12010 D4 3.14159 0.00000 0.00000 0.02346 0.02318 -3.11841 D5 1.61312 0.00036 0.00000 -0.00031 -0.00143 1.61169 D6 -1.52847 0.01196 0.00000 0.14391 0.14185 -1.38662 D7 -1.14263 0.00190 0.00000 0.01758 0.01437 -1.12826 D8 0.97644 0.00002 0.00000 0.01148 0.01140 0.98784 D9 3.02733 -0.00073 0.00000 0.00333 0.00272 3.03006 D10 3.09118 0.00224 0.00000 0.01947 0.01838 3.10956 D11 -1.07294 0.00036 0.00000 0.01337 0.01541 -1.05752 D12 0.97795 -0.00039 0.00000 0.00523 0.00674 0.98469 D13 0.97220 0.00419 0.00000 0.02549 0.02102 0.99321 D14 3.09127 0.00230 0.00000 0.01939 0.01804 3.10931 D15 -1.14103 0.00155 0.00000 0.01125 0.00937 -1.13166 D16 3.14159 -0.00115 0.00000 -0.03447 -0.03410 3.10749 D17 0.00000 -0.01934 0.00000 -0.23892 -0.23847 -0.23847 D18 1.56103 -0.01664 0.00000 -0.16667 -0.16510 1.39593 D19 0.00000 0.01045 0.00000 0.10976 0.10927 0.10927 D20 3.14159 -0.00773 0.00000 -0.09469 -0.09510 3.04650 D21 -1.58056 -0.00503 0.00000 -0.02244 -0.02173 -1.60229 D22 1.14263 -0.00190 0.00000 -0.01758 -0.01437 1.12826 D23 -3.09118 -0.00224 0.00000 -0.01947 -0.01838 -3.10956 D24 -0.97220 -0.00419 0.00000 -0.02549 -0.02102 -0.99321 D25 -0.97644 -0.00002 0.00000 -0.01148 -0.01140 -0.98784 D26 1.07294 -0.00036 0.00000 -0.01337 -0.01541 1.05752 D27 -3.09127 -0.00230 0.00000 -0.01939 -0.01804 -3.10931 D28 -3.02733 0.00073 0.00000 -0.00333 -0.00272 -3.03006 D29 -0.97795 0.00039 0.00000 -0.00523 -0.00674 -0.98469 D30 1.14103 -0.00155 0.00000 -0.01125 -0.00937 1.13166 D31 -1.61312 -0.00036 0.00000 0.00031 0.00143 -1.61169 D32 1.52847 -0.01196 0.00000 -0.14391 -0.14185 1.38662 D33 -3.14159 -0.00757 0.00000 -0.09323 -0.09353 3.04807 D34 0.00000 -0.01918 0.00000 -0.23746 -0.23681 -0.23681 D35 0.00000 0.01161 0.00000 0.12077 0.12010 0.12010 D36 3.14159 0.00000 0.00000 -0.02346 -0.02318 3.11841 D37 -1.56103 0.01664 0.00000 0.16667 0.16510 -1.39593 D38 3.14159 0.00115 0.00000 0.03447 0.03410 -3.10749 D39 0.00000 0.01934 0.00000 0.23892 0.23847 0.23847 D40 1.58056 0.00503 0.00000 0.02244 0.02173 1.60229 D41 0.00000 -0.01045 0.00000 -0.10976 -0.10927 -0.10927 D42 3.14159 0.00773 0.00000 0.09469 0.09510 -3.04650 Item Value Threshold Converged? Maximum Force 0.019338 0.000450 NO RMS Force 0.007758 0.000300 NO Maximum Displacement 0.238292 0.001800 NO RMS Displacement 0.065406 0.001200 NO Predicted change in Energy=-3.256068D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.535745 0.302897 0.515285 2 1 0 1.485225 1.337481 0.245005 3 1 0 2.469826 -0.197946 0.355915 4 6 0 0.546333 -0.291812 1.256536 5 1 0 0.682612 -1.309572 1.577453 6 6 0 -0.669369 0.305499 1.459251 7 1 0 -1.435431 -0.195585 2.016682 8 1 0 -0.829070 1.340070 1.237097 9 6 0 -1.527986 -0.241133 -0.491125 10 1 0 -1.477466 -1.275718 -0.220846 11 1 0 -2.462067 0.259710 -0.331755 12 6 0 -0.538574 0.353575 -1.232376 13 1 0 -0.674853 1.371335 -1.553293 14 6 0 0.677128 -0.243736 -1.435092 15 1 0 1.443190 0.257349 -1.992522 16 1 0 0.836829 -1.278307 -1.212937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070499 0.000000 3 H 1.071798 1.827369 0.000000 4 C 1.371885 2.135253 2.125972 0.000000 5 H 2.110946 3.070259 2.433516 1.075823 0.000000 6 C 2.398668 2.679861 3.365317 1.369600 2.109568 7 H 3.366091 3.744244 4.243724 2.124728 2.433104 8 H 2.681248 2.517978 3.744956 2.134280 3.069467 9 C 3.270364 3.480425 4.086789 2.712874 3.210502 10 H 3.480425 3.977859 4.132234 2.691930 2.810865 11 H 4.086789 4.132234 5.000591 3.446348 3.999591 12 C 2.712874 2.691930 3.446348 2.790740 3.486042 13 H 3.210502 2.810865 3.999591 3.486042 4.339533 14 C 2.200000 2.444584 2.534476 2.695232 3.195537 15 H 2.509928 2.484951 2.603158 3.415012 3.972209 16 H 2.444471 3.064043 2.509015 2.675043 2.794823 6 7 8 9 10 6 C 0.000000 7 H 1.071758 0.000000 8 H 1.070137 1.825832 0.000000 9 C 2.200000 2.509928 2.444471 0.000000 10 H 2.444584 2.484951 3.064043 1.070499 0.000000 11 H 2.534476 2.603158 2.509015 1.071798 1.827369 12 C 2.695232 3.415012 2.675043 1.371885 2.135253 13 H 3.195537 3.972209 2.794823 2.110946 3.070259 14 C 3.239125 4.047217 3.452197 2.398668 2.679861 15 H 4.047217 4.956343 4.094618 3.366091 3.744244 16 H 3.452197 4.094618 3.953958 2.681248 2.517978 11 12 13 14 15 11 H 0.000000 12 C 2.125972 0.000000 13 H 2.433516 1.075823 0.000000 14 C 3.365317 1.369600 2.109568 0.000000 15 H 4.243724 2.124728 2.433104 1.071758 0.000000 16 H 3.744956 2.134280 3.069467 1.070137 1.825832 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.531866 0.272015 0.503205 2 1 0 1.481346 1.306599 0.232926 3 1 0 2.465947 -0.228828 0.343835 4 6 0 0.542453 -0.322694 1.244456 5 1 0 0.678733 -1.340454 1.565373 6 6 0 -0.673248 0.274617 1.447171 7 1 0 -1.439311 -0.226467 2.004602 8 1 0 -0.832950 1.309188 1.225017 9 6 0 -1.531866 -0.272015 -0.503205 10 1 0 -1.481346 -1.306599 -0.232926 11 1 0 -2.465947 0.228828 -0.343835 12 6 0 -0.542453 0.322694 -1.244456 13 1 0 -0.678733 1.340454 -1.565373 14 6 0 0.673248 -0.274617 -1.447171 15 1 0 1.439311 0.226467 -2.004602 16 1 0 0.832950 -1.309188 -1.225017 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5811538 3.8687456 2.4367538 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7747397254 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 7.08D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_FC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001558 0.000950 0.000841 Ang= -0.23 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 symmetry-blocked form, NReq=5820854. 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) = -231.604387571 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.007638944 -0.012136811 -0.022566775 2 1 0.004153475 0.002504705 0.008414501 3 1 0.003369474 0.002973964 0.003372553 4 6 0.013290335 0.009370407 0.027800348 5 1 -0.000179022 0.000240927 -0.000491420 6 6 -0.014969420 -0.011762603 -0.019881040 7 1 0.000694248 0.003280331 0.006033552 8 1 0.003327612 0.002735625 0.008780634 9 6 0.007638944 0.012136811 0.022566775 10 1 -0.004153475 -0.002504705 -0.008414501 11 1 -0.003369474 -0.002973964 -0.003372553 12 6 -0.013290335 -0.009370407 -0.027800348 13 1 0.000179022 -0.000240927 0.000491420 14 6 0.014969420 0.011762603 0.019881040 15 1 -0.000694248 -0.003280331 -0.006033552 16 1 -0.003327612 -0.002735625 -0.008780634 ------------------------------------------------------------------- Cartesian Forces: Max 0.027800348 RMS 0.010761515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009554272 RMS 0.003501108 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.13D-02 DEPred=-3.26D-02 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 6.92D-01 DXNew= 5.0454D-01 2.0751D+00 Trust test= 9.60D-01 RLast= 6.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00809 0.01801 0.02253 0.02261 0.03509 Eigenvalues --- 0.03859 0.04797 0.05617 0.05840 0.05842 Eigenvalues --- 0.05935 0.06116 0.07794 0.08014 0.08082 Eigenvalues --- 0.08145 0.08149 0.08201 0.08402 0.09830 Eigenvalues --- 0.10516 0.13422 0.15635 0.15842 0.16448 Eigenvalues --- 0.22031 0.36526 0.36527 0.36731 0.36731 Eigenvalues --- 0.36731 0.36747 0.36950 0.36950 0.36950 Eigenvalues --- 0.36977 0.43070 0.44660 0.47571 0.52144 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.41909741D-03 EMin= 8.09488896D-03 Quartic linear search produced a step of 0.65470. Iteration 1 RMS(Cart)= 0.05471190 RMS(Int)= 0.00766097 Iteration 2 RMS(Cart)= 0.00488080 RMS(Int)= 0.00479928 Iteration 3 RMS(Cart)= 0.00003288 RMS(Int)= 0.00479916 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00479916 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.05D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02295 0.00010 -0.00431 0.00455 0.00024 2.02319 R2 2.02540 0.00105 -0.00053 0.00499 0.00446 2.02987 R3 2.59249 0.00582 -0.02062 0.03871 0.01810 2.61058 R4 4.15740 0.00513 0.00000 0.00000 0.00000 4.15740 R5 2.03301 -0.00040 0.00022 -0.00194 -0.00171 2.03130 R6 2.58817 0.00713 -0.02344 0.04575 0.02230 2.61047 R7 2.02533 0.00111 -0.00058 0.00531 0.00473 2.03006 R8 2.02227 0.00033 -0.00476 0.00595 0.00119 2.02345 R9 4.15740 0.00513 0.00000 0.00000 0.00000 4.15740 R10 2.02295 0.00010 -0.00431 0.00455 0.00024 2.02319 R11 2.02540 0.00105 -0.00053 0.00499 0.00446 2.02987 R12 2.59249 0.00582 -0.02062 0.03871 0.01810 2.61058 R13 2.03301 -0.00040 0.00022 -0.00194 -0.00171 2.03130 R14 2.58817 0.00713 -0.02344 0.04575 0.02230 2.61047 R15 2.02533 0.00111 -0.00058 0.00531 0.00473 2.03006 R16 2.02227 0.00033 -0.00476 0.00595 0.00119 2.02345 A1 2.04340 -0.00094 -0.00436 -0.01256 -0.02620 2.01720 A2 2.11921 -0.00130 0.00344 -0.02498 -0.03524 2.08397 A3 1.56868 0.00250 0.01656 0.04551 0.06299 1.63166 A4 2.10170 0.00038 -0.01144 0.02182 -0.00034 2.10136 A5 1.66313 0.00250 0.03098 0.02656 0.05580 1.71893 A6 1.66074 0.00388 0.07006 0.00281 0.07432 1.73507 A7 2.07136 -0.00057 0.00952 -0.01670 -0.00744 2.06392 A8 2.13067 0.00043 -0.02544 0.02914 -0.00767 2.12301 A9 2.07245 -0.00042 0.01023 -0.01547 -0.00551 2.06693 A10 2.10312 0.00039 -0.01051 0.02137 0.00005 2.10316 A11 2.12159 -0.00132 0.00499 -0.02736 -0.03408 2.08751 A12 1.67785 0.00145 0.04090 0.01334 0.05603 1.73388 A13 2.04126 -0.00087 -0.00575 -0.01142 -0.02860 2.01266 A14 1.63681 0.00501 0.05298 0.02999 0.08093 1.71774 A15 1.56872 0.00265 0.01919 0.04362 0.06328 1.63201 A16 1.56868 0.00250 0.01656 0.04551 0.06299 1.63166 A17 1.66313 0.00250 0.03098 0.02656 0.05580 1.71893 A18 1.66074 0.00388 0.07006 0.00281 0.07432 1.73507 A19 2.04340 -0.00094 -0.00436 -0.01256 -0.02620 2.01720 A20 2.11921 -0.00130 0.00344 -0.02498 -0.03524 2.08397 A21 2.10170 0.00038 -0.01144 0.02182 -0.00034 2.10136 A22 2.07136 -0.00057 0.00952 -0.01670 -0.00744 2.06392 A23 2.13067 0.00043 -0.02544 0.02914 -0.00767 2.12301 A24 2.07245 -0.00042 0.01023 -0.01547 -0.00551 2.06693 A25 1.67785 0.00145 0.04090 0.01334 0.05603 1.73388 A26 1.63681 0.00501 0.05298 0.02999 0.08093 1.71774 A27 1.56872 0.00265 0.01919 0.04362 0.06328 1.63201 A28 2.10312 0.00039 -0.01051 0.02137 0.00005 2.10316 A29 2.12159 -0.00132 0.00499 -0.02736 -0.03408 2.08751 A30 2.04126 -0.00087 -0.00575 -0.01142 -0.02860 2.01266 D1 -3.04807 0.00494 0.06123 0.05008 0.10937 -2.93870 D2 0.23681 0.00955 0.15504 0.07620 0.22805 0.46486 D3 -0.12010 -0.00562 -0.07863 -0.03920 -0.11606 -0.23616 D4 -3.11841 -0.00100 0.01518 -0.01307 0.00262 -3.11579 D5 1.61169 -0.00024 -0.00094 -0.00222 -0.00294 1.60875 D6 -1.38662 0.00437 0.09287 0.02391 0.11574 -1.27088 D7 -1.12826 -0.00058 0.00941 -0.01246 -0.00722 -1.13547 D8 0.98784 0.00085 0.00746 0.01613 0.02311 1.01095 D9 3.03006 0.00032 0.00178 0.00881 0.00970 3.03976 D10 3.10956 0.00000 0.01204 -0.00572 0.00460 3.11417 D11 -1.05752 0.00143 0.01009 0.02287 0.03493 -1.02260 D12 0.98469 0.00090 0.00441 0.01555 0.02152 1.00622 D13 0.99321 -0.00142 0.01376 -0.03266 -0.02425 0.96896 D14 3.10931 0.00001 0.01181 -0.00408 0.00607 3.11538 D15 -1.13166 -0.00052 0.00614 -0.01140 -0.00733 -1.13899 D16 3.10749 0.00115 -0.02233 0.02900 0.00606 3.11355 D17 -0.23847 -0.00955 -0.15612 -0.07440 -0.22764 -0.46611 D18 1.39593 -0.00571 -0.10809 -0.01853 -0.12569 1.27024 D19 0.10927 0.00578 0.07154 0.05523 0.12509 0.23436 D20 3.04650 -0.00493 -0.06226 -0.04816 -0.10861 2.93788 D21 -1.60229 -0.00108 -0.01423 0.00771 -0.00666 -1.60895 D22 1.12826 0.00058 -0.00941 0.01246 0.00722 1.13547 D23 -3.10956 0.00000 -0.01204 0.00572 -0.00460 -3.11417 D24 -0.99321 0.00142 -0.01376 0.03266 0.02425 -0.96896 D25 -0.98784 -0.00085 -0.00746 -0.01613 -0.02311 -1.01095 D26 1.05752 -0.00143 -0.01009 -0.02287 -0.03493 1.02260 D27 -3.10931 -0.00001 -0.01181 0.00408 -0.00607 -3.11538 D28 -3.03006 -0.00032 -0.00178 -0.00881 -0.00970 -3.03976 D29 -0.98469 -0.00090 -0.00441 -0.01555 -0.02152 -1.00622 D30 1.13166 0.00052 -0.00614 0.01140 0.00733 1.13899 D31 -1.61169 0.00024 0.00094 0.00222 0.00294 -1.60875 D32 1.38662 -0.00437 -0.09287 -0.02391 -0.11574 1.27088 D33 3.04807 -0.00494 -0.06123 -0.05008 -0.10937 2.93870 D34 -0.23681 -0.00955 -0.15504 -0.07620 -0.22805 -0.46486 D35 0.12010 0.00562 0.07863 0.03920 0.11606 0.23616 D36 3.11841 0.00100 -0.01518 0.01307 -0.00262 3.11579 D37 -1.39593 0.00571 0.10809 0.01853 0.12569 -1.27024 D38 -3.10749 -0.00115 0.02233 -0.02900 -0.00606 -3.11355 D39 0.23847 0.00955 0.15612 0.07440 0.22764 0.46611 D40 1.60229 0.00108 0.01423 -0.00771 0.00666 1.60895 D41 -0.10927 -0.00578 -0.07154 -0.05523 -0.12509 -0.23436 D42 -3.04650 0.00493 0.06226 0.04816 0.10861 -2.93788 Item Value Threshold Converged? Maximum Force 0.009554 0.000450 NO RMS Force 0.003454 0.000300 NO Maximum Displacement 0.166207 0.001800 NO RMS Displacement 0.057653 0.001200 NO Predicted change in Energy=-1.080465D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.535152 0.284292 0.515974 2 1 0 1.511813 1.337470 0.324905 3 1 0 2.493887 -0.186539 0.402120 4 6 0 0.572315 -0.278613 1.331154 5 1 0 0.716340 -1.290139 1.665094 6 6 0 -0.679238 0.288711 1.472688 7 1 0 -1.422853 -0.178419 2.091448 8 1 0 -0.802314 1.342084 1.325050 9 6 0 -1.527393 -0.222529 -0.491814 10 1 0 -1.504054 -1.275706 -0.300745 11 1 0 -2.486127 0.248303 -0.377960 12 6 0 -0.564556 0.340376 -1.306994 13 1 0 -0.708581 1.351903 -1.640934 14 6 0 0.686997 -0.226947 -1.448528 15 1 0 1.430612 0.240182 -2.067288 16 1 0 0.810073 -1.280320 -1.300890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070624 0.000000 3 H 1.074159 1.814672 0.000000 4 C 1.381461 2.122950 2.136356 0.000000 5 H 2.114182 3.055031 2.443912 1.074916 0.000000 6 C 2.412228 2.686635 3.382411 1.381403 2.115993 7 H 3.383196 3.745779 4.265530 2.137471 2.448234 8 H 2.690219 2.521011 3.748790 2.125159 3.057865 9 C 3.263692 3.512463 4.119600 2.781210 3.290347 10 H 3.512463 4.039255 4.202836 2.822871 2.965617 11 H 4.119600 4.202836 5.059462 3.542991 4.098375 12 C 2.781210 2.822871 3.542991 2.938614 3.623891 13 H 3.290347 2.965617 4.098375 3.623891 4.465491 14 C 2.200000 2.504553 2.586770 2.782527 3.290271 15 H 2.585753 2.633101 2.722245 3.543336 4.096675 16 H 2.504944 3.160455 2.632836 2.826235 2.967481 6 7 8 9 10 6 C 0.000000 7 H 1.074261 0.000000 8 H 1.070766 1.812281 0.000000 9 C 2.200000 2.585753 2.504944 0.000000 10 H 2.504553 2.633101 3.160455 1.070624 0.000000 11 H 2.586770 2.722245 2.632836 1.074159 1.814672 12 C 2.782527 3.543336 2.826235 1.381461 2.122950 13 H 3.290271 4.096675 2.967481 2.114182 3.055031 14 C 3.265886 4.121318 3.517477 2.412228 2.686635 15 H 4.121318 5.060887 4.208100 3.383196 3.745779 16 H 3.517477 4.208100 4.046277 2.690219 2.521011 11 12 13 14 15 11 H 0.000000 12 C 2.136356 0.000000 13 H 2.443912 1.074916 0.000000 14 C 3.382411 1.381403 2.115993 0.000000 15 H 4.265530 2.137471 2.448234 1.074261 0.000000 16 H 3.748790 2.125159 3.057865 1.070766 1.812281 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.531272 0.253410 0.503894 2 1 0 1.507934 1.306588 0.312825 3 1 0 2.490007 -0.217421 0.390040 4 6 0 0.568436 -0.309495 1.319074 5 1 0 0.712461 -1.321021 1.653014 6 6 0 -0.683118 0.257829 1.460608 7 1 0 -1.426733 -0.209301 2.079368 8 1 0 -0.806194 1.311202 1.312970 9 6 0 -1.531272 -0.253410 -0.503894 10 1 0 -1.507934 -1.306588 -0.312825 11 1 0 -2.490007 0.217421 -0.390040 12 6 0 -0.568436 0.309495 -1.319074 13 1 0 -0.712461 1.321021 -1.653014 14 6 0 0.683118 -0.257829 -1.460608 15 1 0 1.426733 0.209301 -2.079368 16 1 0 0.806194 -1.311202 -1.312970 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5695168 3.6761157 2.3395522 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9953819055 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 7.57D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_FC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000181 0.000589 -0.000074 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 symmetry-blocked form, NReq=5820854. 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) = -231.615027057 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.005949701 -0.005003589 -0.010440703 2 1 0.001327565 0.001644593 0.000068567 3 1 0.000134723 0.000580360 0.000831820 4 6 0.000816764 0.001755245 0.001408404 5 1 -0.000226746 -0.000691095 0.000118846 6 6 -0.004185987 -0.005102103 -0.011447868 7 1 0.000766307 0.000288572 0.000724299 8 1 -0.000334970 0.001583621 0.000802854 9 6 0.005949701 0.005003589 0.010440703 10 1 -0.001327565 -0.001644593 -0.000068567 11 1 -0.000134723 -0.000580360 -0.000831820 12 6 -0.000816764 -0.001755245 -0.001408404 13 1 0.000226746 0.000691095 -0.000118846 14 6 0.004185987 0.005102103 0.011447868 15 1 -0.000766307 -0.000288572 -0.000724299 16 1 0.000334970 -0.001583621 -0.000802854 ------------------------------------------------------------------- Cartesian Forces: Max 0.011447868 RMS 0.003874618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010056554 RMS 0.001595754 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.06D-02 DEPred=-1.08D-02 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 6.64D-01 DXNew= 8.4853D-01 1.9912D+00 Trust test= 9.85D-01 RLast= 6.64D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00777 0.01723 0.02279 0.02304 0.03492 Eigenvalues --- 0.03992 0.04624 0.05935 0.05957 0.06023 Eigenvalues --- 0.06241 0.06568 0.07315 0.07546 0.07919 Eigenvalues --- 0.08020 0.08021 0.08061 0.08891 0.09135 Eigenvalues --- 0.11081 0.14111 0.15180 0.15485 0.16749 Eigenvalues --- 0.22057 0.36526 0.36535 0.36731 0.36731 Eigenvalues --- 0.36732 0.36807 0.36950 0.36950 0.36950 Eigenvalues --- 0.36980 0.43452 0.44973 0.47572 0.52159 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.39942331D-04 EMin= 7.77027958D-03 Quartic linear search produced a step of 0.08880. Iteration 1 RMS(Cart)= 0.00773375 RMS(Int)= 0.00030696 Iteration 2 RMS(Cart)= 0.00005083 RMS(Int)= 0.00030291 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030291 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.40D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02319 0.00158 0.00002 0.00466 0.00468 2.02787 R2 2.02987 -0.00022 0.00040 -0.00086 -0.00046 2.02940 R3 2.61058 -0.00025 0.00161 -0.00143 0.00018 2.61076 R4 4.15740 -0.01006 0.00000 0.00000 0.00000 4.15740 R5 2.03130 0.00066 -0.00015 0.00204 0.00189 2.03318 R6 2.61047 -0.00047 0.00198 -0.00214 -0.00016 2.61031 R7 2.03006 -0.00024 0.00042 -0.00092 -0.00050 2.02956 R8 2.02345 0.00149 0.00011 0.00435 0.00445 2.02791 R9 4.15740 -0.01006 0.00000 0.00000 0.00000 4.15740 R10 2.02319 0.00158 0.00002 0.00466 0.00468 2.02787 R11 2.02987 -0.00022 0.00040 -0.00086 -0.00046 2.02940 R12 2.61058 -0.00025 0.00161 -0.00143 0.00018 2.61076 R13 2.03130 0.00066 -0.00015 0.00204 0.00189 2.03318 R14 2.61047 -0.00047 0.00198 -0.00214 -0.00016 2.61031 R15 2.03006 -0.00024 0.00042 -0.00092 -0.00050 2.02956 R16 2.02345 0.00149 0.00011 0.00435 0.00445 2.02791 A1 2.01720 -0.00048 -0.00233 -0.00506 -0.00807 2.00913 A2 2.08397 0.00025 -0.00313 0.00815 0.00421 2.08818 A3 1.63166 0.00030 0.00559 0.00221 0.00793 1.63959 A4 2.10136 -0.00019 -0.00003 -0.00497 -0.00565 2.09571 A5 1.71893 0.00062 0.00496 0.00514 0.01004 1.72897 A6 1.73507 0.00006 0.00660 -0.00253 0.00406 1.73913 A7 2.06392 0.00028 -0.00066 0.00000 -0.00069 2.06323 A8 2.12301 -0.00008 -0.00068 0.00338 0.00214 2.12515 A9 2.06693 -0.00025 -0.00049 -0.00355 -0.00406 2.06287 A10 2.10316 -0.00030 0.00000 -0.00628 -0.00700 2.09616 A11 2.08751 -0.00002 -0.00303 0.00456 0.00078 2.08829 A12 1.73388 0.00024 0.00498 -0.00004 0.00495 1.73882 A13 2.01266 -0.00016 -0.00254 -0.00102 -0.00441 2.00826 A14 1.71774 0.00058 0.00719 0.00464 0.01177 1.72952 A15 1.63201 0.00032 0.00562 0.00230 0.00804 1.64004 A16 1.63166 0.00030 0.00559 0.00221 0.00793 1.63959 A17 1.71893 0.00062 0.00496 0.00514 0.01004 1.72897 A18 1.73507 0.00006 0.00660 -0.00253 0.00406 1.73913 A19 2.01720 -0.00048 -0.00233 -0.00506 -0.00807 2.00913 A20 2.08397 0.00025 -0.00313 0.00815 0.00421 2.08818 A21 2.10136 -0.00019 -0.00003 -0.00497 -0.00565 2.09571 A22 2.06392 0.00028 -0.00066 0.00000 -0.00069 2.06323 A23 2.12301 -0.00008 -0.00068 0.00338 0.00214 2.12515 A24 2.06693 -0.00025 -0.00049 -0.00355 -0.00406 2.06287 A25 1.73388 0.00024 0.00498 -0.00004 0.00495 1.73882 A26 1.71774 0.00058 0.00719 0.00464 0.01177 1.72952 A27 1.63201 0.00032 0.00562 0.00230 0.00804 1.64004 A28 2.10316 -0.00030 0.00000 -0.00628 -0.00700 2.09616 A29 2.08751 -0.00002 -0.00303 0.00456 0.00078 2.08829 A30 2.01266 -0.00016 -0.00254 -0.00102 -0.00441 2.00826 D1 -2.93870 0.00049 0.00971 0.00134 0.01086 -2.92784 D2 0.46486 0.00076 0.02025 0.00264 0.02267 0.48753 D3 -0.23616 -0.00069 -0.01031 -0.00475 -0.01493 -0.25109 D4 -3.11579 -0.00042 0.00023 -0.00345 -0.00312 -3.11891 D5 1.60875 0.00003 -0.00026 -0.00188 -0.00208 1.60667 D6 -1.27088 0.00031 0.01028 -0.00058 0.00973 -1.26114 D7 -1.13547 -0.00035 -0.00064 -0.01123 -0.01205 -1.14753 D8 1.01095 -0.00043 0.00205 -0.01650 -0.01448 0.99646 D9 3.03976 -0.00045 0.00086 -0.01644 -0.01560 3.02416 D10 3.11417 -0.00001 0.00041 -0.00723 -0.00692 3.10725 D11 -1.02260 -0.00008 0.00310 -0.01250 -0.00935 -1.03194 D12 1.00622 -0.00010 0.00191 -0.01244 -0.01047 0.99575 D13 0.96896 -0.00001 -0.00215 -0.00278 -0.00515 0.96381 D14 3.11538 -0.00009 0.00054 -0.00805 -0.00758 3.10780 D15 -1.13899 -0.00011 -0.00065 -0.00799 -0.00870 -1.14769 D16 3.11355 0.00055 0.00054 0.00538 0.00580 3.11936 D17 -0.46611 -0.00072 -0.02021 -0.00197 -0.02196 -0.48807 D18 1.27024 -0.00021 -0.01116 0.00192 -0.00926 1.26098 D19 0.23436 0.00075 0.01111 0.00617 0.01713 0.25149 D20 2.93788 -0.00052 -0.00964 -0.00118 -0.01064 2.92725 D21 -1.60895 -0.00001 -0.00059 0.00270 0.00206 -1.60689 D22 1.13547 0.00035 0.00064 0.01123 0.01205 1.14753 D23 -3.11417 0.00001 -0.00041 0.00723 0.00692 -3.10725 D24 -0.96896 0.00001 0.00215 0.00278 0.00515 -0.96381 D25 -1.01095 0.00043 -0.00205 0.01650 0.01448 -0.99646 D26 1.02260 0.00008 -0.00310 0.01250 0.00935 1.03194 D27 -3.11538 0.00009 -0.00054 0.00805 0.00758 -3.10780 D28 -3.03976 0.00045 -0.00086 0.01644 0.01560 -3.02416 D29 -1.00622 0.00010 -0.00191 0.01244 0.01047 -0.99575 D30 1.13899 0.00011 0.00065 0.00799 0.00870 1.14769 D31 -1.60875 -0.00003 0.00026 0.00188 0.00208 -1.60667 D32 1.27088 -0.00031 -0.01028 0.00058 -0.00973 1.26114 D33 2.93870 -0.00049 -0.00971 -0.00134 -0.01086 2.92784 D34 -0.46486 -0.00076 -0.02025 -0.00264 -0.02267 -0.48753 D35 0.23616 0.00069 0.01031 0.00475 0.01493 0.25109 D36 3.11579 0.00042 -0.00023 0.00345 0.00312 3.11891 D37 -1.27024 0.00021 0.01116 -0.00192 0.00926 -1.26098 D38 -3.11355 -0.00055 -0.00054 -0.00538 -0.00580 -3.11936 D39 0.46611 0.00072 0.02021 0.00197 0.02196 0.48807 D40 1.60895 0.00001 0.00059 -0.00270 -0.00206 1.60689 D41 -0.23436 -0.00075 -0.01111 -0.00617 -0.01713 -0.25149 D42 -2.93788 0.00052 0.00964 0.00118 0.01064 -2.92725 Item Value Threshold Converged? Maximum Force 0.001577 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.025511 0.001800 NO RMS Displacement 0.007732 0.001200 NO Predicted change in Energy=-1.424004D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.536049 0.284157 0.516328 2 1 0 1.525313 1.340787 0.329338 3 1 0 2.495560 -0.187142 0.413833 4 6 0 0.574230 -0.274591 1.335718 5 1 0 0.716677 -1.287287 1.670003 6 6 0 -0.680087 0.287523 1.472657 7 1 0 -1.414424 -0.180590 2.101218 8 1 0 -0.806007 1.344417 1.335866 9 6 0 -1.528289 -0.222393 -0.492168 10 1 0 -1.517554 -1.279024 -0.305178 11 1 0 -2.487801 0.248906 -0.389674 12 6 0 -0.566470 0.336355 -1.311558 13 1 0 -0.708917 1.349051 -1.645844 14 6 0 0.687846 -0.225759 -1.448498 15 1 0 1.422183 0.242354 -2.077058 16 1 0 0.813766 -1.282654 -1.311706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073102 0.000000 3 H 1.073914 1.811929 0.000000 4 C 1.381555 2.127630 2.132846 0.000000 5 H 2.114657 3.059093 2.439817 1.075914 0.000000 6 C 2.413677 2.698209 3.380999 1.381316 2.114219 7 H 3.381295 3.754491 4.258554 2.132972 2.439736 8 H 2.698336 2.539323 3.754486 2.127497 3.058771 9 C 3.265551 3.527448 4.124736 2.786481 3.293760 10 H 3.527448 4.065103 4.220695 2.842004 2.982146 11 H 4.124736 4.220695 5.066523 3.553457 4.107412 12 C 2.786481 2.842004 3.553457 2.946613 3.629379 13 H 3.293760 2.982146 4.107412 3.629379 4.469613 14 C 2.200000 2.513189 2.595688 2.786961 3.294347 15 H 2.596221 2.647251 2.746115 3.554335 4.108286 16 H 2.513622 3.175180 2.646897 2.842960 2.983293 6 7 8 9 10 6 C 0.000000 7 H 1.073997 0.000000 8 H 1.073123 1.811514 0.000000 9 C 2.200000 2.596221 2.513622 0.000000 10 H 2.513189 2.647251 3.175180 1.073102 0.000000 11 H 2.595688 2.746115 2.646897 1.073914 1.811929 12 C 2.786961 3.554335 2.842960 1.381555 2.127630 13 H 3.294347 4.108286 2.983293 2.114657 3.059093 14 C 3.266167 4.125780 3.528418 2.413677 2.698209 15 H 4.125780 5.067861 4.222253 3.381295 3.754491 16 H 3.528418 4.222253 4.066301 2.698336 2.539323 11 12 13 14 15 11 H 0.000000 12 C 2.132846 0.000000 13 H 2.439817 1.075914 0.000000 14 C 3.380999 1.381316 2.114219 0.000000 15 H 4.258554 2.132972 2.439736 1.073997 0.000000 16 H 3.754486 2.127497 3.058771 1.073123 1.811514 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.532169 0.253275 0.504248 2 1 0 1.521433 1.309905 0.317258 3 1 0 2.491681 -0.218024 0.401753 4 6 0 0.570350 -0.305473 1.323638 5 1 0 0.712797 -1.318169 1.657923 6 6 0 -0.683967 0.256641 1.460578 7 1 0 -1.418303 -0.211472 2.089138 8 1 0 -0.809886 1.313536 1.323786 9 6 0 -1.532169 -0.253275 -0.504248 10 1 0 -1.521433 -1.309905 -0.317258 11 1 0 -2.491681 0.218024 -0.401753 12 6 0 -0.570350 0.305473 -1.323638 13 1 0 -0.712797 1.318169 -1.657923 14 6 0 0.683967 -0.256641 -1.460578 15 1 0 1.418303 0.211472 -2.089138 16 1 0 0.809886 -1.313536 -1.323786 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5671833 3.6620904 2.3319438 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7570136431 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 7.72D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_FC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000289 0.000055 -0.000220 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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 symmetry-blocked form, NReq=5820854. 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) = -231.615178098 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.004643700 -0.002825803 -0.009944829 2 1 0.000233439 -0.000180837 -0.000058810 3 1 0.000272329 0.000038304 0.000041224 4 6 0.000015419 0.000436523 -0.000350413 5 1 0.000025991 0.000003077 -0.000033433 6 6 -0.004296277 -0.002627464 -0.010119269 7 1 -0.000096647 -0.000020192 0.000163250 8 1 -0.000179375 -0.000180184 0.000063118 9 6 0.004643700 0.002825803 0.009944829 10 1 -0.000233439 0.000180837 0.000058810 11 1 -0.000272329 -0.000038304 -0.000041224 12 6 -0.000015419 -0.000436523 0.000350413 13 1 -0.000025991 -0.000003077 0.000033433 14 6 0.004296277 0.002627464 0.010119269 15 1 0.000096647 0.000020192 -0.000163250 16 1 0.000179375 0.000180184 -0.000063118 ------------------------------------------------------------------- Cartesian Forces: Max 0.010119269 RMS 0.003271075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011329712 RMS 0.001711195 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.51D-04 DEPred=-1.42D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.53D-02 DXNew= 1.4270D+00 2.5591D-01 Trust test= 1.06D+00 RLast= 8.53D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00775 0.01558 0.02282 0.02300 0.03484 Eigenvalues --- 0.04118 0.04614 0.05925 0.05964 0.05986 Eigenvalues --- 0.06055 0.06613 0.07269 0.07514 0.07897 Eigenvalues --- 0.07993 0.08007 0.08036 0.08949 0.09172 Eigenvalues --- 0.11143 0.14299 0.15180 0.15445 0.16775 Eigenvalues --- 0.22056 0.36519 0.36526 0.36731 0.36731 Eigenvalues --- 0.36732 0.36836 0.36950 0.36950 0.36951 Eigenvalues --- 0.38213 0.43472 0.44995 0.47638 0.52310 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.11653806D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06789 -0.06789 Iteration 1 RMS(Cart)= 0.00243342 RMS(Int)= 0.00000419 Iteration 2 RMS(Cart)= 0.00000348 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000281 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.01D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02787 -0.00017 0.00032 -0.00062 -0.00030 2.02757 R2 2.02940 0.00022 -0.00003 0.00065 0.00062 2.03002 R3 2.61076 -0.00007 0.00001 -0.00020 -0.00018 2.61058 R4 4.15740 -0.01133 0.00000 0.00000 0.00000 4.15740 R5 2.03318 -0.00001 0.00013 -0.00008 0.00005 2.03323 R6 2.61031 0.00018 -0.00001 0.00037 0.00036 2.61067 R7 2.02956 0.00017 -0.00003 0.00050 0.00046 2.03002 R8 2.02791 -0.00016 0.00030 -0.00060 -0.00030 2.02761 R9 4.15740 -0.01133 0.00000 0.00000 0.00000 4.15740 R10 2.02787 -0.00017 0.00032 -0.00062 -0.00030 2.02757 R11 2.02940 0.00022 -0.00003 0.00065 0.00062 2.03002 R12 2.61076 -0.00007 0.00001 -0.00020 -0.00018 2.61058 R13 2.03318 -0.00001 0.00013 -0.00008 0.00005 2.03323 R14 2.61031 0.00018 -0.00001 0.00037 0.00036 2.61067 R15 2.02956 0.00017 -0.00003 0.00050 0.00046 2.03002 R16 2.02791 -0.00016 0.00030 -0.00060 -0.00030 2.02761 A1 2.00913 -0.00013 -0.00055 -0.00148 -0.00203 2.00710 A2 2.08818 -0.00001 0.00029 0.00135 0.00163 2.08981 A3 1.63959 0.00000 0.00054 -0.00039 0.00015 1.63974 A4 2.09571 0.00013 -0.00038 0.00019 -0.00020 2.09551 A5 1.72897 0.00009 0.00068 0.00088 0.00157 1.73054 A6 1.73913 -0.00007 0.00028 -0.00062 -0.00035 1.73878 A7 2.06323 -0.00013 -0.00005 -0.00194 -0.00199 2.06124 A8 2.12515 0.00021 0.00015 0.00343 0.00357 2.12872 A9 2.06287 -0.00007 -0.00028 -0.00136 -0.00164 2.06123 A10 2.09616 0.00009 -0.00048 -0.00022 -0.00070 2.09546 A11 2.08829 -0.00002 0.00005 0.00148 0.00153 2.08982 A12 1.73882 -0.00001 0.00034 -0.00032 0.00001 1.73884 A13 2.00826 -0.00008 -0.00030 -0.00092 -0.00122 2.00703 A14 1.72952 0.00004 0.00080 0.00033 0.00113 1.73065 A15 1.64004 -0.00002 0.00055 -0.00079 -0.00024 1.63980 A16 1.63959 0.00000 0.00054 -0.00039 0.00015 1.63974 A17 1.72897 0.00009 0.00068 0.00088 0.00157 1.73054 A18 1.73913 -0.00007 0.00028 -0.00062 -0.00035 1.73878 A19 2.00913 -0.00013 -0.00055 -0.00148 -0.00203 2.00710 A20 2.08818 -0.00001 0.00029 0.00135 0.00163 2.08981 A21 2.09571 0.00013 -0.00038 0.00019 -0.00020 2.09551 A22 2.06323 -0.00013 -0.00005 -0.00194 -0.00199 2.06124 A23 2.12515 0.00021 0.00015 0.00343 0.00357 2.12872 A24 2.06287 -0.00007 -0.00028 -0.00136 -0.00164 2.06123 A25 1.73882 -0.00001 0.00034 -0.00032 0.00001 1.73884 A26 1.72952 0.00004 0.00080 0.00033 0.00113 1.73065 A27 1.64004 -0.00002 0.00055 -0.00079 -0.00024 1.63980 A28 2.09616 0.00009 -0.00048 -0.00022 -0.00070 2.09546 A29 2.08829 -0.00002 0.00005 0.00148 0.00153 2.08982 A30 2.00826 -0.00008 -0.00030 -0.00092 -0.00122 2.00703 D1 -2.92784 0.00002 0.00074 0.00027 0.00101 -2.92683 D2 0.48753 -0.00003 0.00154 -0.00002 0.00152 0.48906 D3 -0.25109 -0.00005 -0.00101 0.00002 -0.00099 -0.25208 D4 -3.11891 -0.00010 -0.00021 -0.00026 -0.00047 -3.11938 D5 1.60667 0.00006 -0.00014 0.00074 0.00060 1.60727 D6 -1.26114 0.00001 0.00066 0.00046 0.00112 -1.26002 D7 -1.14753 -0.00017 -0.00082 -0.00452 -0.00534 -1.15287 D8 0.99646 -0.00007 -0.00098 -0.00475 -0.00573 0.99073 D9 3.02416 -0.00015 -0.00106 -0.00581 -0.00686 3.01729 D10 3.10725 -0.00006 -0.00047 -0.00306 -0.00353 3.10371 D11 -1.03194 0.00004 -0.00063 -0.00329 -0.00393 -1.03587 D12 0.99575 -0.00004 -0.00071 -0.00435 -0.00506 0.99069 D13 0.96381 -0.00020 -0.00035 -0.00335 -0.00370 0.96011 D14 3.10780 -0.00010 -0.00051 -0.00357 -0.00409 3.10371 D15 -1.14769 -0.00018 -0.00059 -0.00463 -0.00522 -1.15291 D16 3.11936 0.00008 0.00039 -0.00018 0.00021 3.11957 D17 -0.48807 0.00006 -0.00149 0.00042 -0.00107 -0.48914 D18 1.26098 0.00002 -0.00063 -0.00029 -0.00092 1.26006 D19 0.25149 0.00004 0.00116 -0.00038 0.00078 0.25227 D20 2.92725 0.00002 -0.00072 0.00022 -0.00050 2.92675 D21 -1.60689 -0.00002 0.00014 -0.00049 -0.00035 -1.60724 D22 1.14753 0.00017 0.00082 0.00452 0.00534 1.15287 D23 -3.10725 0.00006 0.00047 0.00306 0.00353 -3.10371 D24 -0.96381 0.00020 0.00035 0.00335 0.00370 -0.96011 D25 -0.99646 0.00007 0.00098 0.00475 0.00573 -0.99073 D26 1.03194 -0.00004 0.00063 0.00329 0.00393 1.03587 D27 -3.10780 0.00010 0.00051 0.00357 0.00409 -3.10371 D28 -3.02416 0.00015 0.00106 0.00581 0.00686 -3.01729 D29 -0.99575 0.00004 0.00071 0.00435 0.00506 -0.99069 D30 1.14769 0.00018 0.00059 0.00463 0.00522 1.15291 D31 -1.60667 -0.00006 0.00014 -0.00074 -0.00060 -1.60727 D32 1.26114 -0.00001 -0.00066 -0.00046 -0.00112 1.26002 D33 2.92784 -0.00002 -0.00074 -0.00027 -0.00101 2.92683 D34 -0.48753 0.00003 -0.00154 0.00002 -0.00152 -0.48906 D35 0.25109 0.00005 0.00101 -0.00002 0.00099 0.25208 D36 3.11891 0.00010 0.00021 0.00026 0.00047 3.11938 D37 -1.26098 -0.00002 0.00063 0.00029 0.00092 -1.26006 D38 -3.11936 -0.00008 -0.00039 0.00018 -0.00021 -3.11957 D39 0.48807 -0.00006 0.00149 -0.00042 0.00107 0.48914 D40 1.60689 0.00002 -0.00014 0.00049 0.00035 1.60724 D41 -0.25149 -0.00004 -0.00116 0.00038 -0.00078 -0.25227 D42 -2.92725 -0.00002 0.00072 -0.00022 0.00050 -2.92675 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.009354 0.001800 NO RMS Displacement 0.002433 0.001200 NO Predicted change in Energy=-6.721727D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537376 0.283956 0.515958 2 1 0 1.530263 1.340242 0.327771 3 1 0 2.496856 -0.188596 0.415541 4 6 0 0.574117 -0.272658 1.334945 5 1 0 0.716684 -1.285380 1.669187 6 6 0 -0.681162 0.287505 1.472975 7 1 0 -1.413790 -0.182302 2.102685 8 1 0 -0.810335 1.344018 1.337517 9 6 0 -1.529616 -0.222193 -0.491798 10 1 0 -1.522504 -1.278478 -0.303611 11 1 0 -2.489097 0.250360 -0.391381 12 6 0 -0.566358 0.334421 -1.310785 13 1 0 -0.708925 1.347143 -1.645027 14 6 0 0.688922 -0.225741 -1.448815 15 1 0 1.421550 0.244066 -2.078525 16 1 0 0.818095 -1.282255 -1.313357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072942 0.000000 3 H 1.074240 1.810898 0.000000 4 C 1.381458 2.128393 2.132908 0.000000 5 H 2.113359 3.058626 2.437945 1.075941 0.000000 6 C 2.416155 2.703729 3.382993 1.381507 2.113395 7 H 3.382969 3.759775 4.259067 2.132924 2.437954 8 H 2.703782 2.549118 3.759849 2.128463 3.058681 9 C 3.267751 3.532103 4.127575 2.786616 3.293340 10 H 3.532103 4.071329 4.226142 2.844707 2.984282 11 H 4.127575 4.226142 5.069865 3.554859 4.108706 12 C 2.786616 2.844707 3.554859 2.944336 3.626318 13 H 3.293340 2.984282 4.108706 3.626318 4.466156 14 C 2.200000 2.513248 2.597274 2.786521 3.293257 15 H 2.597374 2.646447 2.750244 3.554845 4.108696 16 H 2.513319 3.174582 2.646397 2.844699 2.984269 6 7 8 9 10 6 C 0.000000 7 H 1.074242 0.000000 8 H 1.072966 1.810882 0.000000 9 C 2.200000 2.597374 2.513319 0.000000 10 H 2.513248 2.646447 3.174582 1.072942 0.000000 11 H 2.597274 2.750244 2.646397 1.074240 1.810898 12 C 2.786521 3.554845 2.844699 1.381458 2.128393 13 H 3.293257 4.108696 2.984269 2.113359 3.058626 14 C 3.267631 4.127522 3.532076 2.416155 2.703729 15 H 4.127522 5.069858 4.226174 3.382969 3.759775 16 H 3.532076 4.226174 4.071391 2.703782 2.549118 11 12 13 14 15 11 H 0.000000 12 C 2.132908 0.000000 13 H 2.437945 1.075941 0.000000 14 C 3.382993 1.381507 2.113395 0.000000 15 H 4.259067 2.132924 2.437954 1.074242 0.000000 16 H 3.759849 2.128463 3.058681 1.072966 1.810882 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.533496 0.253074 0.503878 2 1 0 1.526383 1.309360 0.315691 3 1 0 2.492976 -0.219478 0.403461 4 6 0 0.570237 -0.303540 1.322865 5 1 0 0.712804 -1.316261 1.657107 6 6 0 -0.685042 0.256623 1.460895 7 1 0 -1.417670 -0.213184 2.090605 8 1 0 -0.814215 1.313137 1.325437 9 6 0 -1.533496 -0.253074 -0.503878 10 1 0 -1.526383 -1.309360 -0.315691 11 1 0 -2.492976 0.219478 -0.403461 12 6 0 -0.570237 0.303540 -1.322865 13 1 0 -0.712804 1.316261 -1.657107 14 6 0 0.685042 -0.256623 -1.460895 15 1 0 1.417670 0.213184 -2.090605 16 1 0 0.814215 -1.313137 -1.325437 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5608619 3.6641354 2.3301569 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.7130956113 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 7.76D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jas213\Desktop\comp TS\chairboat\chair_TS_FC.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000134 -0.000007 -0.000042 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.615184889 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.004522297 -0.002621021 -0.009996699 2 1 0.000014136 -0.000020333 -0.000047709 3 1 -0.000013368 -0.000032116 0.000032022 4 6 -0.000063510 0.000053246 -0.000056797 5 1 0.000014486 -0.000026068 0.000036640 6 6 -0.004137525 -0.002618739 -0.010125747 7 1 0.000028297 -0.000037294 0.000004275 8 1 -0.000038549 -0.000037543 -0.000027757 9 6 0.004522297 0.002621021 0.009996699 10 1 -0.000014136 0.000020333 0.000047709 11 1 0.000013368 0.000032116 -0.000032022 12 6 0.000063510 -0.000053246 0.000056797 13 1 -0.000014486 0.000026068 -0.000036640 14 6 0.004137525 0.002618739 0.010125747 15 1 -0.000028297 0.000037294 -0.000004275 16 1 0.000038549 0.000037543 0.000027757 ------------------------------------------------------------------- Cartesian Forces: Max 0.010125747 RMS 0.003251832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011311688 RMS 0.001705951 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -6.79D-06 DEPred=-6.72D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-02 DXNew= 1.4270D+00 6.8961D-02 Trust test= 1.01D+00 RLast= 2.30D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00776 0.01383 0.02282 0.02321 0.03476 Eigenvalues --- 0.04207 0.04617 0.05750 0.05965 0.05986 Eigenvalues --- 0.06055 0.06612 0.07264 0.07509 0.07871 Eigenvalues --- 0.07990 0.08005 0.08035 0.08956 0.09046 Eigenvalues --- 0.11142 0.15108 0.15447 0.15699 0.16790 Eigenvalues --- 0.22055 0.36442 0.36526 0.36728 0.36731 Eigenvalues --- 0.36731 0.36888 0.36950 0.36950 0.36951 Eigenvalues --- 0.38044 0.43463 0.45007 0.47596 0.54430 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-8.42617636D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00257 0.00371 -0.00628 Iteration 1 RMS(Cart)= 0.00037146 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.18D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02757 -0.00001 0.00003 -0.00007 -0.00004 2.02753 R2 2.03002 0.00000 0.00000 0.00004 0.00004 2.03006 R3 2.61058 -0.00016 0.00000 -0.00030 -0.00030 2.61028 R4 4.15740 -0.01131 0.00000 0.00000 0.00000 4.15740 R5 2.03323 0.00004 0.00001 0.00009 0.00010 2.03334 R6 2.61067 -0.00021 0.00000 -0.00036 -0.00036 2.61031 R7 2.03002 0.00000 0.00000 0.00003 0.00003 2.03005 R8 2.02761 -0.00003 0.00003 -0.00011 -0.00008 2.02753 R9 4.15740 -0.01131 0.00000 0.00000 0.00000 4.15740 R10 2.02757 -0.00001 0.00003 -0.00007 -0.00004 2.02753 R11 2.03002 0.00000 0.00000 0.00004 0.00004 2.03006 R12 2.61058 -0.00016 0.00000 -0.00030 -0.00030 2.61028 R13 2.03323 0.00004 0.00001 0.00009 0.00010 2.03334 R14 2.61067 -0.00021 0.00000 -0.00036 -0.00036 2.61031 R15 2.03002 0.00000 0.00000 0.00003 0.00003 2.03005 R16 2.02761 -0.00003 0.00003 -0.00011 -0.00008 2.02753 A1 2.00710 0.00001 -0.00006 0.00001 -0.00004 2.00705 A2 2.08981 0.00004 0.00003 0.00050 0.00053 2.09034 A3 1.63974 -0.00005 0.00005 -0.00043 -0.00038 1.63936 A4 2.09551 -0.00005 -0.00004 -0.00042 -0.00046 2.09505 A5 1.73054 0.00002 0.00007 0.00018 0.00025 1.73078 A6 1.73878 0.00003 0.00002 0.00006 0.00008 1.73886 A7 2.06124 0.00003 -0.00001 0.00002 0.00001 2.06125 A8 2.12872 -0.00005 0.00002 0.00003 0.00005 2.12877 A9 2.06123 0.00003 -0.00003 0.00005 0.00002 2.06125 A10 2.09546 -0.00004 -0.00005 -0.00039 -0.00044 2.09502 A11 2.08982 0.00004 0.00001 0.00048 0.00049 2.09031 A12 1.73884 0.00002 0.00003 0.00003 0.00006 1.73890 A13 2.00703 0.00001 -0.00003 0.00009 0.00006 2.00709 A14 1.73065 0.00002 0.00008 0.00009 0.00017 1.73081 A15 1.63980 -0.00005 0.00005 -0.00050 -0.00045 1.63935 A16 1.63974 -0.00005 0.00005 -0.00043 -0.00038 1.63936 A17 1.73054 0.00002 0.00007 0.00018 0.00025 1.73078 A18 1.73878 0.00003 0.00002 0.00006 0.00008 1.73886 A19 2.00710 0.00001 -0.00006 0.00001 -0.00004 2.00705 A20 2.08981 0.00004 0.00003 0.00050 0.00053 2.09034 A21 2.09551 -0.00005 -0.00004 -0.00042 -0.00046 2.09505 A22 2.06124 0.00003 -0.00001 0.00002 0.00001 2.06125 A23 2.12872 -0.00005 0.00002 0.00003 0.00005 2.12877 A24 2.06123 0.00003 -0.00003 0.00005 0.00002 2.06125 A25 1.73884 0.00002 0.00003 0.00003 0.00006 1.73890 A26 1.73065 0.00002 0.00008 0.00009 0.00017 1.73081 A27 1.63980 -0.00005 0.00005 -0.00050 -0.00045 1.63935 A28 2.09546 -0.00004 -0.00005 -0.00039 -0.00044 2.09502 A29 2.08982 0.00004 0.00001 0.00048 0.00049 2.09031 A30 2.00703 0.00001 -0.00003 0.00009 0.00006 2.00709 D1 -2.92683 -0.00001 0.00007 0.00017 0.00024 -2.92659 D2 0.48906 -0.00001 0.00015 -0.00025 -0.00010 0.48895 D3 -0.25208 0.00000 -0.00010 0.00040 0.00031 -0.25178 D4 -3.11938 0.00000 -0.00002 -0.00002 -0.00004 -3.11942 D5 1.60727 0.00003 -0.00001 0.00051 0.00050 1.60777 D6 -1.26002 0.00002 0.00006 0.00009 0.00015 -1.25987 D7 -1.15287 0.00001 -0.00009 -0.00048 -0.00057 -1.15344 D8 0.99073 -0.00002 -0.00011 -0.00086 -0.00097 0.98976 D9 3.01729 -0.00002 -0.00012 -0.00086 -0.00098 3.01632 D10 3.10371 0.00001 -0.00005 -0.00043 -0.00048 3.10323 D11 -1.03587 -0.00002 -0.00007 -0.00081 -0.00088 -1.03675 D12 0.99069 -0.00002 -0.00008 -0.00081 -0.00089 0.98980 D13 0.96011 0.00004 -0.00004 -0.00006 -0.00010 0.96001 D14 3.10371 0.00001 -0.00006 -0.00044 -0.00050 3.10322 D15 -1.15291 0.00001 -0.00007 -0.00044 -0.00051 -1.15341 D16 3.11957 -0.00001 0.00004 -0.00011 -0.00008 3.11949 D17 -0.48914 0.00001 -0.00014 0.00034 0.00020 -0.48894 D18 1.26006 -0.00003 -0.00006 -0.00010 -0.00016 1.25989 D19 0.25227 -0.00001 0.00011 -0.00053 -0.00042 0.25185 D20 2.92675 0.00001 -0.00007 -0.00008 -0.00015 2.92660 D21 -1.60724 -0.00003 0.00001 -0.00052 -0.00051 -1.60775 D22 1.15287 -0.00001 0.00009 0.00048 0.00057 1.15344 D23 -3.10371 -0.00001 0.00005 0.00043 0.00048 -3.10323 D24 -0.96011 -0.00004 0.00004 0.00006 0.00010 -0.96001 D25 -0.99073 0.00002 0.00011 0.00086 0.00097 -0.98976 D26 1.03587 0.00002 0.00007 0.00081 0.00088 1.03675 D27 -3.10371 -0.00001 0.00006 0.00044 0.00050 -3.10322 D28 -3.01729 0.00002 0.00012 0.00086 0.00098 -3.01632 D29 -0.99069 0.00002 0.00008 0.00081 0.00089 -0.98980 D30 1.15291 -0.00001 0.00007 0.00044 0.00051 1.15341 D31 -1.60727 -0.00003 0.00001 -0.00051 -0.00050 -1.60777 D32 1.26002 -0.00002 -0.00006 -0.00009 -0.00015 1.25987 D33 2.92683 0.00001 -0.00007 -0.00017 -0.00024 2.92659 D34 -0.48906 0.00001 -0.00015 0.00025 0.00010 -0.48895 D35 0.25208 0.00000 0.00010 -0.00040 -0.00031 0.25178 D36 3.11938 0.00000 0.00002 0.00002 0.00004 3.11942 D37 -1.26006 0.00003 0.00006 0.00010 0.00016 -1.25989 D38 -3.11957 0.00001 -0.00004 0.00011 0.00008 -3.11949 D39 0.48914 -0.00001 0.00014 -0.00034 -0.00020 0.48894 D40 1.60724 0.00003 -0.00001 0.00052 0.00051 1.60775 D41 -0.25227 0.00001 -0.00011 0.00053 0.00042 -0.25185 D42 -2.92675 -0.00001 0.00007 0.00008 0.00015 -2.92660 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.000876 0.001800 YES RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-3.712790D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0729 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3815 -DE/DX = -0.0002 ! ! R4 R(1,14) 2.2 -DE/DX = -0.0113 ! ! R5 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3815 -DE/DX = -0.0002 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.073 -DE/DX = 0.0 ! ! R9 R(6,9) 2.2 -DE/DX = -0.0113 ! ! R10 R(9,10) 1.0729 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3815 -DE/DX = -0.0002 ! ! R13 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3815 -DE/DX = -0.0002 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.073 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.9983 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.7371 -DE/DX = 0.0 ! ! A3 A(2,1,14) 93.9501 -DE/DX = -0.0001 ! ! A4 A(3,1,4) 120.0638 -DE/DX = 0.0 ! ! A5 A(3,1,14) 99.1525 -DE/DX = 0.0 ! ! A6 A(4,1,14) 99.6247 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1004 -DE/DX = 0.0 ! ! A8 A(1,4,6) 121.9668 -DE/DX = -0.0001 ! ! A9 A(5,4,6) 118.0997 -DE/DX = 0.0 ! ! A10 A(4,6,7) 120.061 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.7377 -DE/DX = 0.0 ! ! A12 A(4,6,9) 99.6281 -DE/DX = 0.0 ! ! A13 A(7,6,8) 114.9946 -DE/DX = 0.0 ! ! A14 A(7,6,9) 99.1588 -DE/DX = 0.0 ! ! A15 A(8,6,9) 93.9537 -DE/DX = -0.0001 ! ! A16 A(6,9,10) 93.9501 -DE/DX = -0.0001 ! ! A17 A(6,9,11) 99.1525 -DE/DX = 0.0 ! ! A18 A(6,9,12) 99.6247 -DE/DX = 0.0 ! ! A19 A(10,9,11) 114.9983 -DE/DX = 0.0 ! ! A20 A(10,9,12) 119.7371 -DE/DX = 0.0 ! ! A21 A(11,9,12) 120.0638 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.1004 -DE/DX = 0.0 ! ! A23 A(9,12,14) 121.9668 -DE/DX = -0.0001 ! ! A24 A(13,12,14) 118.0997 -DE/DX = 0.0 ! ! A25 A(1,14,12) 99.6281 -DE/DX = 0.0 ! ! A26 A(1,14,15) 99.1588 -DE/DX = 0.0 ! ! A27 A(1,14,16) 93.9537 -DE/DX = -0.0001 ! ! A28 A(12,14,15) 120.061 -DE/DX = 0.0 ! ! A29 A(12,14,16) 119.7377 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.9946 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -167.6951 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 28.0208 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -14.4433 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -178.7274 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 92.09 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -72.1941 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -66.0546 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 56.7646 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 172.8783 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 177.8297 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -59.3511 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 56.7626 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 55.0105 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 177.8297 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -66.0567 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 178.738 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -28.0256 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) 72.1959 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 14.4538 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) 167.6902 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) -92.0883 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) 66.0546 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) -177.8297 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) -55.0105 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) -56.7646 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) 59.3511 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) -177.8297 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) -172.8783 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) -56.7626 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) 66.0567 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) -92.09 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) 72.1941 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 167.6951 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -28.0208 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 14.4433 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 178.7274 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) -72.1959 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -178.738 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 28.0256 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) 92.0883 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -14.4538 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -167.6902 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537376 0.283956 0.515958 2 1 0 1.530263 1.340242 0.327771 3 1 0 2.496856 -0.188596 0.415541 4 6 0 0.574117 -0.272658 1.334945 5 1 0 0.716684 -1.285380 1.669187 6 6 0 -0.681162 0.287505 1.472975 7 1 0 -1.413790 -0.182302 2.102685 8 1 0 -0.810335 1.344018 1.337517 9 6 0 -1.529616 -0.222193 -0.491798 10 1 0 -1.522504 -1.278478 -0.303611 11 1 0 -2.489097 0.250360 -0.391381 12 6 0 -0.566358 0.334421 -1.310785 13 1 0 -0.708925 1.347143 -1.645027 14 6 0 0.688922 -0.225741 -1.448815 15 1 0 1.421550 0.244066 -2.078525 16 1 0 0.818095 -1.282255 -1.313357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072942 0.000000 3 H 1.074240 1.810898 0.000000 4 C 1.381458 2.128393 2.132908 0.000000 5 H 2.113359 3.058626 2.437945 1.075941 0.000000 6 C 2.416155 2.703729 3.382993 1.381507 2.113395 7 H 3.382969 3.759775 4.259067 2.132924 2.437954 8 H 2.703782 2.549118 3.759849 2.128463 3.058681 9 C 3.267751 3.532103 4.127575 2.786616 3.293340 10 H 3.532103 4.071329 4.226142 2.844707 2.984282 11 H 4.127575 4.226142 5.069865 3.554859 4.108706 12 C 2.786616 2.844707 3.554859 2.944336 3.626318 13 H 3.293340 2.984282 4.108706 3.626318 4.466156 14 C 2.200000 2.513248 2.597274 2.786521 3.293257 15 H 2.597374 2.646447 2.750244 3.554845 4.108696 16 H 2.513319 3.174582 2.646397 2.844699 2.984269 6 7 8 9 10 6 C 0.000000 7 H 1.074242 0.000000 8 H 1.072966 1.810882 0.000000 9 C 2.200000 2.597374 2.513319 0.000000 10 H 2.513248 2.646447 3.174582 1.072942 0.000000 11 H 2.597274 2.750244 2.646397 1.074240 1.810898 12 C 2.786521 3.554845 2.844699 1.381458 2.128393 13 H 3.293257 4.108696 2.984269 2.113359 3.058626 14 C 3.267631 4.127522 3.532076 2.416155 2.703729 15 H 4.127522 5.069858 4.226174 3.382969 3.759775 16 H 3.532076 4.226174 4.071391 2.703782 2.549118 11 12 13 14 15 11 H 0.000000 12 C 2.132908 0.000000 13 H 2.437945 1.075941 0.000000 14 C 3.382993 1.381507 2.113395 0.000000 15 H 4.259067 2.132924 2.437954 1.074242 0.000000 16 H 3.759849 2.128463 3.058681 1.072966 1.810882 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.533496 0.253074 0.503878 2 1 0 1.526383 1.309360 0.315691 3 1 0 2.492976 -0.219478 0.403461 4 6 0 0.570237 -0.303540 1.322865 5 1 0 0.712804 -1.316261 1.657107 6 6 0 -0.685042 0.256623 1.460895 7 1 0 -1.417670 -0.213184 2.090605 8 1 0 -0.814215 1.313137 1.325437 9 6 0 -1.533496 -0.253074 -0.503878 10 1 0 -1.526383 -1.309360 -0.315691 11 1 0 -2.492976 0.219478 -0.403461 12 6 0 -0.570237 0.303540 -1.322865 13 1 0 -0.712804 1.316261 -1.657107 14 6 0 0.685042 -0.256623 -1.460895 15 1 0 1.417670 0.213184 -2.090605 16 1 0 0.814215 -1.313137 -1.325437 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5608619 3.6641354 2.3301569 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17056 -11.16991 -11.16965 -11.16941 -11.15292 Alpha occ. eigenvalues -- -11.15290 -1.08952 -1.03939 -0.94003 -0.87941 Alpha occ. eigenvalues -- -0.75811 -0.74724 -0.65312 -0.63691 -0.60326 Alpha occ. eigenvalues -- -0.57875 -0.52967 -0.51248 -0.50417 -0.49622 Alpha occ. eigenvalues -- -0.47969 -0.30265 -0.30061 Alpha virt. eigenvalues -- 0.15808 0.16890 0.28186 0.28802 0.31320 Alpha virt. eigenvalues -- 0.31958 0.32711 0.32982 0.37701 0.38165 Alpha virt. eigenvalues -- 0.38740 0.38751 0.41742 0.53955 0.53989 Alpha virt. eigenvalues -- 0.58236 0.58618 0.87530 0.88078 0.88564 Alpha virt. eigenvalues -- 0.93227 0.98207 0.99645 1.06223 1.07141 Alpha virt. eigenvalues -- 1.07232 1.08340 1.11645 1.13221 1.18320 Alpha virt. eigenvalues -- 1.24303 1.29992 1.30316 1.31632 1.33884 Alpha virt. eigenvalues -- 1.34732 1.38118 1.40396 1.41086 1.43295 Alpha virt. eigenvalues -- 1.46204 1.51076 1.60769 1.64763 1.65646 Alpha virt. eigenvalues -- 1.75743 1.86337 1.97285 2.23392 2.26177 Alpha virt. eigenvalues -- 2.66248 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304052 0.397079 0.389694 0.441348 -0.040901 -0.105983 2 H 0.397079 0.469817 -0.023625 -0.051709 0.002197 0.000584 3 H 0.389694 -0.023625 0.470857 -0.046042 -0.002134 0.003060 4 C 0.441348 -0.051709 -0.046042 5.272688 0.405850 0.441366 5 H -0.040901 0.002197 -0.002134 0.405850 0.464270 -0.040896 6 C -0.105983 0.000584 0.003060 0.441366 -0.040896 5.304057 7 H 0.003060 -0.000016 -0.000058 -0.046042 -0.002134 0.389689 8 H 0.000585 0.001818 -0.000016 -0.051704 0.002197 0.397073 9 C -0.016845 0.000322 0.000123 -0.036307 0.000131 0.096411 10 H 0.000322 0.000002 -0.000005 -0.003737 0.000266 -0.011837 11 H 0.000123 -0.000005 0.000000 0.000511 -0.000007 -0.006586 12 C -0.036307 -0.003737 0.000511 -0.038511 0.000026 -0.036317 13 H 0.000131 0.000266 -0.000007 0.000026 0.000003 0.000131 14 C 0.096411 -0.011837 -0.006586 -0.036317 0.000131 -0.016851 15 H -0.006586 -0.000245 -0.000047 0.000511 -0.000007 0.000124 16 H -0.011836 0.000523 -0.000245 -0.003737 0.000266 0.000322 7 8 9 10 11 12 1 C 0.003060 0.000585 -0.016845 0.000322 0.000123 -0.036307 2 H -0.000016 0.001818 0.000322 0.000002 -0.000005 -0.003737 3 H -0.000058 -0.000016 0.000123 -0.000005 0.000000 0.000511 4 C -0.046042 -0.051704 -0.036307 -0.003737 0.000511 -0.038511 5 H -0.002134 0.002197 0.000131 0.000266 -0.000007 0.000026 6 C 0.389689 0.397073 0.096411 -0.011837 -0.006586 -0.036317 7 H 0.470876 -0.023630 -0.006586 -0.000245 -0.000047 0.000511 8 H -0.023630 0.469838 -0.011836 0.000523 -0.000245 -0.003737 9 C -0.006586 -0.011836 5.304052 0.397079 0.389694 0.441348 10 H -0.000245 0.000523 0.397079 0.469817 -0.023625 -0.051709 11 H -0.000047 -0.000245 0.389694 -0.023625 0.470857 -0.046042 12 C 0.000511 -0.003737 0.441348 -0.051709 -0.046042 5.272688 13 H -0.000007 0.000266 -0.040901 0.002197 -0.002134 0.405850 14 C 0.000124 0.000322 -0.105983 0.000584 0.003060 0.441366 15 H 0.000000 -0.000005 0.003060 -0.000016 -0.000058 -0.046042 16 H -0.000005 0.000002 0.000585 0.001818 -0.000016 -0.051704 13 14 15 16 1 C 0.000131 0.096411 -0.006586 -0.011836 2 H 0.000266 -0.011837 -0.000245 0.000523 3 H -0.000007 -0.006586 -0.000047 -0.000245 4 C 0.000026 -0.036317 0.000511 -0.003737 5 H 0.000003 0.000131 -0.000007 0.000266 6 C 0.000131 -0.016851 0.000124 0.000322 7 H -0.000007 0.000124 0.000000 -0.000005 8 H 0.000266 0.000322 -0.000005 0.000002 9 C -0.040901 -0.105983 0.003060 0.000585 10 H 0.002197 0.000584 -0.000016 0.001818 11 H -0.002134 0.003060 -0.000058 -0.000016 12 C 0.405850 0.441366 -0.046042 -0.051704 13 H 0.464270 -0.040896 -0.002134 0.002197 14 C -0.040896 5.304057 0.389689 0.397073 15 H -0.002134 0.389689 0.470876 -0.023630 16 H 0.002197 0.397073 -0.023630 0.469838 Mulliken charges: 1 1 C -0.414348 2 H 0.218566 3 H 0.214520 4 C -0.248194 5 H 0.210740 6 C -0.414345 7 H 0.214510 8 H 0.218551 9 C -0.414348 10 H 0.218566 11 H 0.214520 12 C -0.248194 13 H 0.210740 14 C -0.414345 15 H 0.214510 16 H 0.218551 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018738 4 C -0.037454 6 C 0.018715 9 C 0.018738 12 C -0.037454 14 C 0.018715 Electronic spatial extent (au): = 594.6567 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9311 YY= -36.6129 ZZ= -42.6643 XY= -0.7568 XZ= -3.0430 YZ= -1.7501 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8050 YY= 2.1232 ZZ= -3.9282 XY= -0.7568 XZ= -3.0430 YZ= -1.7501 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -322.0336 YYYY= -87.1266 ZZZZ= -413.9924 XXXY= -4.9019 XXXZ= -18.0154 YYYX= -0.9309 YYYZ= -2.6021 ZZZX= -30.7979 ZZZY= -12.5226 XXYY= -70.3538 XXZZ= -123.1709 YYZZ= -77.2104 XXYZ= -4.0288 YYXZ= -3.6243 ZZXY= -2.0168 N-N= 2.277130956113D+02 E-N=-9.936973865969D+02 KE= 2.311140256756D+02 Symmetry AG KE= 1.142061867844D+02 Symmetry AU KE= 1.169078388912D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RHF|3-21G|C6H10|JAS213|02-Feb-2016 |0||# opt=modredundant hf/3-21g geom=connectivity integral=grid=ultraf ine||Chair_TS_FC||0,1|C,1.5373755037,0.2839560859,0.5159579687|H,1.530 2629203,1.3402415525,0.3277707708|H,2.4968561364,-0.1885960294,0.41554 05697|C,0.5741169145,-0.2726577668,1.3349446993|H,0.7166839797,-1.2853 795399,1.6691867224|C,-0.6811622716,0.2875048628,1.472975137|H,-1.4137 90251,-0.1823023526,2.1026848031|H,-0.8103353999,1.3440184176,1.337516 6258|C,-1.5296162046,-0.2221925754,-0.4917982456|H,-1.5225036212,-1.27 8478042,-0.3036110477|H,-2.4890968373,0.2503595398,-0.3913808467|C,-0. 5663576154,0.3344212772,-1.3107849763|H,-0.7089246806,1.3471430503,-1. 6450269994|C,0.6889215707,-0.2257413523,-1.4488154139|H,1.4215495501,0 .2440658631,-2.0785250801|H,0.818094699,-1.2822549071,-1.3133569028||V ersion=EM64W-G09RevD.01|State=1-AG|HF=-231.6151849|RMSD=4.497e-009|RMS F=3.252e-003|Dipole=0.,0.,0.|Quadrupole=1.3419733,1.5785584,-2.9205317 ,-0.562691,-2.2623748,-1.3011343|PG=CI [X(C6H10)]||@ THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 02 14:49:18 2016.