Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1200. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 05-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\d)\chairguesspartdTS2.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # opt=(ts,modredundant,noeigen) hf/3-21g geom=connectivity ---------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.60335 0.00378 0.0038 H 2.68123 0.01266 -0.0046 C 0.95293 -1.09481 -0.57091 H 0.22142 -0.93557 -1.33144 H 1.51693 -2.00287 -0.70894 C 0.9443 1.09013 0.57565 H 0.1955 0.9322 1.31737 H 1.50319 1.99975 0.72529 C -1.60333 0.00363 -0.00383 H -2.68121 0.01237 0.00457 C -0.94443 1.09017 -0.57559 H -1.50341 1.99975 -0.72516 H -0.19567 0.93243 -1.31739 C -0.95281 -1.0949 0.5709 H -1.51673 -2.00303 0.70876 H -0.22127 -0.9357 1.33141 Add virtual bond connecting atoms H13 and H4 Dist= 3.62D+00. Add virtual bond connecting atoms H16 and H7 Dist= 3.62D+00. The following ModRedundant input section has been read: B 6 11 D B 3 14 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.078 estimate D2E/DX2 ! ! R2 R(1,3) 1.4001 estimate D2E/DX2 ! ! R3 R(1,6) 1.3934 estimate D2E/DX2 ! ! R4 R(3,4) 1.0672 estimate D2E/DX2 ! ! R5 R(3,5) 1.0778 estimate D2E/DX2 ! ! R6 R(3,14) 2.2216 calc D2E/DXDY, step= 0.0026 ! ! R7 R(4,13) 1.914 estimate D2E/DX2 ! ! R8 R(6,7) 1.0657 estimate D2E/DX2 ! ! R9 R(6,8) 1.078 estimate D2E/DX2 ! ! R10 R(6,11) 2.2119 calc D2E/DXDY, step= 0.0026 ! ! R11 R(7,16) 1.9139 estimate D2E/DX2 ! ! R12 R(9,10) 1.0779 estimate D2E/DX2 ! ! R13 R(9,11) 1.3934 estimate D2E/DX2 ! ! R14 R(9,14) 1.4001 estimate D2E/DX2 ! ! R15 R(11,12) 1.078 estimate D2E/DX2 ! ! R16 R(11,13) 1.0657 estimate D2E/DX2 ! ! R17 R(14,15) 1.0778 estimate D2E/DX2 ! ! R18 R(14,16) 1.0672 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.8911 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.0167 estimate D2E/DX2 ! ! A3 A(3,1,6) 124.0901 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.5962 estimate D2E/DX2 ! ! A5 A(1,3,5) 118.0693 estimate D2E/DX2 ! ! A6 A(4,3,5) 113.1499 estimate D2E/DX2 ! ! A7 A(3,4,13) 106.844 estimate D2E/DX2 ! ! A8 A(1,6,7) 120.1601 estimate D2E/DX2 ! ! A9 A(1,6,8) 118.0092 estimate D2E/DX2 ! ! A10 A(7,6,8) 113.1218 estimate D2E/DX2 ! ! A11 A(6,7,16) 107.6223 estimate D2E/DX2 ! ! A12 A(10,9,11) 118.0156 estimate D2E/DX2 ! ! A13 A(10,9,14) 117.889 estimate D2E/DX2 ! ! A14 A(11,9,14) 124.0932 estimate D2E/DX2 ! ! A15 A(9,11,12) 118.0116 estimate D2E/DX2 ! ! A16 A(9,11,13) 120.1597 estimate D2E/DX2 ! ! A17 A(12,11,13) 113.1176 estimate D2E/DX2 ! ! A18 A(4,13,11) 107.6176 estimate D2E/DX2 ! ! A19 A(9,14,15) 118.0661 estimate D2E/DX2 ! ! A20 A(9,14,16) 119.6025 estimate D2E/DX2 ! ! A21 A(15,14,16) 113.1537 estimate D2E/DX2 ! ! A22 A(7,16,14) 106.8367 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -125.6207 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 18.9949 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 53.8401 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -161.5444 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -128.3128 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 17.1249 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 52.2271 estimate D2E/DX2 ! ! D8 D(3,1,6,8) -162.3353 estimate D2E/DX2 ! ! D9 D(1,3,4,13) -13.0671 estimate D2E/DX2 ! ! D10 D(5,3,4,13) -159.3085 estimate D2E/DX2 ! ! D11 D(3,4,13,11) -84.9644 estimate D2E/DX2 ! ! D12 D(1,6,7,16) -11.6722 estimate D2E/DX2 ! ! D13 D(8,6,7,16) -158.6747 estimate D2E/DX2 ! ! D14 D(6,7,16,14) -84.9742 estimate D2E/DX2 ! ! D15 D(10,9,11,12) 17.1242 estimate D2E/DX2 ! ! D16 D(10,9,11,13) -128.3081 estimate D2E/DX2 ! ! D17 D(14,9,11,12) -162.3287 estimate D2E/DX2 ! ! D18 D(14,9,11,13) 52.2389 estimate D2E/DX2 ! ! D19 D(10,9,14,15) 19.0043 estimate D2E/DX2 ! ! D20 D(10,9,14,16) -125.6242 estimate D2E/DX2 ! ! D21 D(11,9,14,15) -161.5421 estimate D2E/DX2 ! ! D22 D(11,9,14,16) 53.8294 estimate D2E/DX2 ! ! D23 D(9,11,13,4) -11.6807 estimate D2E/DX2 ! ! D24 D(12,11,13,4) -158.6802 estimate D2E/DX2 ! ! D25 D(9,14,16,7) -13.0614 estimate D2E/DX2 ! ! D26 D(15,14,16,7) -159.3127 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 76 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.603347 0.003783 0.003802 2 1 0 2.681229 0.012662 -0.004595 3 6 0 0.952926 -1.094810 -0.570913 4 1 0 0.221424 -0.935570 -1.331438 5 1 0 1.516930 -2.002871 -0.708936 6 6 0 0.944304 1.090127 0.575650 7 1 0 0.195504 0.932195 1.317369 8 1 0 1.503188 1.999750 0.725293 9 6 0 -1.603335 0.003631 -0.003832 10 1 0 -2.681213 0.012371 0.004572 11 6 0 -0.944429 1.090175 -0.575592 12 1 0 -1.503414 1.999754 -0.725155 13 1 0 -0.195668 0.932427 -1.317394 14 6 0 -0.952810 -1.094903 0.570903 15 1 0 -1.516731 -2.003034 0.708760 16 1 0 -0.221265 -0.935696 1.331413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077951 0.000000 3 C 1.400090 2.129376 0.000000 4 H 2.138917 2.951321 1.067170 0.000000 5 H 2.131227 2.431884 1.077834 1.790245 0.000000 6 C 1.393374 2.124741 2.467515 2.874542 3.397750 7 H 2.137622 2.961749 2.871941 3.241203 3.803511 8 H 2.124727 2.422610 3.399888 3.806464 4.251844 9 C 3.206691 4.284573 2.839476 2.444254 3.776145 10 H 4.284569 5.362450 3.842395 3.332990 4.711126 11 C 2.829683 3.825241 2.893810 2.456452 3.955123 12 H 3.763940 4.688174 3.953950 3.458146 5.014354 13 H 2.417518 3.293318 2.446669 1.914047 3.452417 14 C 2.839481 3.842413 2.221615 2.241231 2.926092 15 H 3.776131 4.711132 2.926028 2.884973 3.348576 16 H 2.444254 3.332982 2.241179 2.699398 2.884997 6 7 8 9 10 6 C 0.000000 7 H 1.065735 0.000000 8 H 1.078034 1.788928 0.000000 9 C 2.829618 2.417359 3.763854 0.000000 10 H 3.825188 3.293177 4.688105 1.077947 0.000000 11 C 2.211939 2.215335 2.917269 1.393429 2.124775 12 H 2.917335 2.863200 3.338181 2.124806 2.422685 13 H 2.215405 2.663643 2.863190 2.137671 2.961762 14 C 2.893686 2.446418 3.953813 1.400099 2.129358 15 H 3.955004 3.452205 5.014225 2.131194 2.431822 16 H 2.456357 1.913873 3.458029 2.139002 2.951387 11 12 13 14 15 11 C 0.000000 12 H 1.078039 0.000000 13 H 1.065738 1.788892 0.000000 14 C 2.467607 3.399975 2.872107 0.000000 15 H 3.397797 4.251894 3.803608 1.077828 0.000000 16 H 2.874680 3.806605 3.241406 1.067183 1.790289 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.603347 -0.003783 -0.003802 2 1 0 2.681229 -0.012662 0.004595 3 6 0 0.952926 1.094810 0.570913 4 1 0 0.221424 0.935570 1.331438 5 1 0 1.516930 2.002871 0.708936 6 6 0 0.944304 -1.090127 -0.575650 7 1 0 0.195504 -0.932195 -1.317369 8 1 0 1.503188 -1.999750 -0.725293 9 6 0 -1.603335 -0.003631 0.003832 10 1 0 -2.681213 -0.012371 -0.004572 11 6 0 -0.944429 -1.090175 0.575592 12 1 0 -1.503414 -1.999754 0.725155 13 1 0 -0.195668 -0.932427 1.317394 14 6 0 -0.952810 1.094903 -0.570903 15 1 0 -1.516731 2.003034 -0.708760 16 1 0 -0.221265 0.935696 -1.331413 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9607891 3.2887304 2.4567987 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5344748127 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724202. 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) = -231.500131173 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17475 -11.17427 -11.17324 -11.17276 -11.16365 Alpha occ. eigenvalues -- -11.16346 -1.09450 -1.03569 -0.93576 -0.90092 Alpha occ. eigenvalues -- -0.76987 -0.72544 -0.66463 -0.64303 -0.60849 Alpha occ. eigenvalues -- -0.57536 -0.53482 -0.53317 -0.51430 -0.50741 Alpha occ. eigenvalues -- -0.43531 -0.28508 -0.27621 Alpha virt. eigenvalues -- 0.12427 0.13006 0.26232 0.27391 0.29907 Alpha virt. eigenvalues -- 0.31487 0.34143 0.36405 0.38317 0.39512 Alpha virt. eigenvalues -- 0.39827 0.41765 0.45292 0.52125 0.54706 Alpha virt. eigenvalues -- 0.56073 0.59600 0.86534 0.90776 0.94423 Alpha virt. eigenvalues -- 1.01988 1.03587 1.03867 1.04198 1.04597 Alpha virt. eigenvalues -- 1.10363 1.10384 1.10936 1.15447 1.18700 Alpha virt. eigenvalues -- 1.21883 1.26946 1.27254 1.28406 1.34717 Alpha virt. eigenvalues -- 1.37087 1.37129 1.39712 1.39985 1.44239 Alpha virt. eigenvalues -- 1.44597 1.45885 1.56490 1.57686 1.63456 Alpha virt. eigenvalues -- 1.82382 1.87440 1.93867 2.10000 2.17003 Alpha virt. eigenvalues -- 2.81911 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.337418 0.400793 0.398220 -0.054801 -0.045205 0.409168 2 H 0.400793 0.455358 -0.042547 0.000919 -0.001583 -0.042704 3 C 0.398220 -0.042547 5.411835 0.401975 0.385488 -0.100951 4 H -0.054801 0.000919 0.401975 0.447682 -0.026067 -0.006519 5 H -0.045205 -0.001583 0.385488 -0.026067 0.476917 0.003140 6 C 0.409168 -0.042704 -0.100951 -0.006519 0.003140 5.420775 7 H -0.054281 0.000942 -0.006426 0.000381 0.000019 0.404180 8 H -0.045573 -0.001690 0.003151 0.000015 -0.000061 0.385783 9 C 0.011908 -0.000126 -0.026964 -0.015086 0.000411 -0.028047 10 H -0.000126 0.000001 0.001156 0.000043 -0.000002 0.001149 11 C -0.028039 0.001149 -0.003454 0.001196 0.000017 0.036308 12 H 0.000449 -0.000002 0.000021 -0.000011 0.000000 0.001479 13 H -0.016634 0.000053 0.001012 0.009896 -0.000009 -0.028560 14 C -0.026962 0.001155 0.055457 -0.027565 0.001127 -0.003461 15 H 0.000411 -0.000002 0.001126 0.000405 -0.000118 0.000017 16 H -0.015085 0.000043 -0.027566 0.000487 0.000405 0.001194 7 8 9 10 11 12 1 C -0.054281 -0.045573 0.011908 -0.000126 -0.028039 0.000449 2 H 0.000942 -0.001690 -0.000126 0.000001 0.001149 -0.000002 3 C -0.006426 0.003151 -0.026964 0.001156 -0.003454 0.000021 4 H 0.000381 0.000015 -0.015086 0.000043 0.001196 -0.000011 5 H 0.000019 -0.000061 0.000411 -0.000002 0.000017 0.000000 6 C 0.404180 0.385783 -0.028047 0.001149 0.036308 0.001479 7 H 0.444820 -0.026035 -0.016641 0.000053 -0.028564 0.000444 8 H -0.026035 0.476676 0.000449 -0.000002 0.001478 -0.000130 9 C -0.016641 0.000449 5.337378 0.400791 0.409178 -0.045564 10 H 0.000053 -0.000002 0.400791 0.455368 -0.042703 -0.001689 11 C -0.028564 0.001478 0.409178 -0.042703 5.420746 0.385774 12 H 0.000444 -0.000130 -0.045564 -0.001689 0.385774 0.476682 13 H 0.000362 0.000443 -0.054276 0.000942 0.404171 -0.026042 14 C 0.001011 0.000021 0.398237 -0.042554 -0.100928 0.003150 15 H -0.000009 0.000000 -0.045211 -0.001583 0.003140 -0.000061 16 H 0.009897 -0.000011 -0.054789 0.000919 -0.006517 0.000015 13 14 15 16 1 C -0.016634 -0.026962 0.000411 -0.015085 2 H 0.000053 0.001155 -0.000002 0.000043 3 C 0.001012 0.055457 0.001126 -0.027566 4 H 0.009896 -0.027565 0.000405 0.000487 5 H -0.000009 0.001127 -0.000118 0.000405 6 C -0.028560 -0.003461 0.000017 0.001194 7 H 0.000362 0.001011 -0.000009 0.009897 8 H 0.000443 0.000021 0.000000 -0.000011 9 C -0.054276 0.398237 -0.045211 -0.054789 10 H 0.000942 -0.042554 -0.001583 0.000919 11 C 0.404171 -0.100928 0.003140 -0.006517 12 H -0.026042 0.003150 -0.000061 0.000015 13 H 0.444829 -0.006423 0.000019 0.000380 14 C -0.006423 5.411815 0.385493 0.401971 15 H 0.000019 0.385493 0.476905 -0.026062 16 H 0.000380 0.401971 -0.026062 0.447661 Mulliken charges: 1 1 C -0.271660 2 H 0.228242 3 C -0.451533 4 H 0.267050 5 H 0.205521 6 C -0.452953 7 H 0.269846 8 H 0.205486 9 C -0.271650 10 H 0.228238 11 C -0.452951 12 H 0.205486 13 H 0.269836 14 C -0.451544 15 H 0.205531 16 H 0.267055 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043418 3 C 0.021039 6 C 0.022379 9 C -0.043412 11 C 0.022370 14 C 0.021042 Electronic spatial extent (au): = 590.4826 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0292 Z= 0.0000 Tot= 0.0292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.6838 YY= -38.0119 ZZ= -40.1315 XY= -0.0001 XZ= 0.1222 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9253 YY= 0.5971 ZZ= -1.5224 XY= -0.0001 XZ= 0.1222 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0007 YYY= -0.1133 ZZZ= 0.0004 XYY= -0.0006 XXY= 0.0581 XXZ= 0.0004 XZZ= 0.0005 YZZ= -0.0140 YYZ= 0.0003 XYZ= 2.7286 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -389.3624 YYYY= -265.9476 ZZZZ= -121.8116 XXXY= -0.0012 XXXZ= 0.4287 YYYX= -0.0010 YYYZ= -0.0002 ZZZX= 0.2596 ZZZY= -0.0004 XXYY= -105.7237 XXZZ= -100.9686 YYZZ= -64.8067 XXYZ= 0.0008 YYXZ= 0.0079 ZZXY= 0.0010 N-N= 2.285344748127D+02 E-N=-9.950564544972D+02 KE= 2.311114867980D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001111 -0.000022767 -0.000019519 2 1 -0.000007289 -0.000000308 0.000005943 3 6 -0.001287645 -0.000025672 0.000763977 4 1 -0.000008379 0.000006910 -0.000000318 5 1 0.000002416 -0.000004770 0.000007601 6 6 0.006233899 0.000042767 0.003812182 7 1 0.000013231 -0.000002390 0.000010366 8 1 -0.000017438 0.000013180 0.000004085 9 6 0.000019263 0.000011701 0.000021721 10 1 0.000003946 -0.000000529 -0.000008398 11 6 -0.006243756 -0.000000869 -0.003802508 12 1 0.000012322 0.000008057 0.000002654 13 1 -0.000005282 -0.000009043 -0.000004934 14 6 0.001293953 -0.000017903 -0.000790416 15 1 -0.000001717 -0.000007340 0.000002264 16 1 -0.000006411 0.000008979 -0.000004699 ------------------------------------------------------------------- Cartesian Forces: Max 0.006243756 RMS 0.001523325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006820832 RMS 0.000886125 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00087948 RMS(Int)= 0.00015416 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00015416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.602922 0.003694 0.004111 2 1 0 2.680806 0.012114 -0.004346 3 6 0 0.951911 -1.094787 -0.570195 4 1 0 0.220486 -0.935451 -1.330757 5 1 0 1.515479 -2.003157 -0.707966 6 6 0 0.944307 1.090399 0.575634 7 1 0 0.195628 0.932487 1.317367 8 1 0 1.503335 1.999966 0.725077 9 6 0 -1.602909 0.003541 -0.004140 10 1 0 -2.680791 0.011824 0.004324 11 6 0 -0.944432 1.090447 -0.575577 12 1 0 -1.503562 1.999970 -0.724940 13 1 0 -0.195791 0.932719 -1.317392 14 6 0 -0.951795 -1.094880 0.570185 15 1 0 -1.515280 -2.003319 0.707790 16 1 0 -0.220327 -0.935577 1.330731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077951 0.000000 3 C 1.400108 2.129436 0.000000 4 H 2.138923 2.951342 1.067157 0.000000 5 H 2.131232 2.431951 1.077834 1.790216 0.000000 6 C 1.393320 2.124737 2.467392 2.874424 3.397640 7 H 2.137235 2.961440 2.871358 3.240736 3.802892 8 H 2.124809 2.422819 3.399897 3.806420 4.251912 9 C 3.205842 4.283724 2.837930 2.442619 3.774461 10 H 4.283721 5.361605 3.840727 3.331242 4.709160 11 C 2.829502 3.825109 2.893336 2.455930 3.954627 12 H 3.763891 4.688258 3.953582 3.457753 5.013973 13 H 2.417607 3.293390 2.446693 1.914034 3.452422 14 C 2.837936 3.840744 2.219135 2.239026 2.923368 15 H 3.774447 4.709166 2.923304 2.882515 3.345125 16 H 2.442619 3.331235 2.238975 2.697746 2.882540 6 7 8 9 10 6 C 0.000000 7 H 1.065657 0.000000 8 H 1.078034 1.788971 0.000000 9 C 2.829436 2.417449 3.763805 0.000000 10 H 3.825057 3.293249 4.688188 1.077947 0.000000 11 C 2.211927 2.215384 2.917274 1.393376 2.124772 12 H 2.917340 2.863177 3.338260 2.124888 2.422895 13 H 2.215454 2.663675 2.863168 2.137284 2.961453 14 C 2.893212 2.446442 3.953445 1.400117 2.129418 15 H 3.954507 3.452209 5.013844 2.131200 2.431889 16 H 2.455835 1.913860 3.457636 2.139008 2.951408 11 12 13 14 15 11 C 0.000000 12 H 1.078039 0.000000 13 H 1.065660 1.788935 0.000000 14 C 2.467484 3.399984 2.871523 0.000000 15 H 3.397688 4.251961 3.802990 1.077828 0.000000 16 H 2.874562 3.806561 3.240939 1.067170 1.790260 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.602924 -0.003649 -0.003299 2 1 0 2.680804 -0.012069 0.005704 3 6 0 0.951622 1.094832 0.570677 4 1 0 0.219812 0.935496 1.330868 5 1 0 1.515121 2.003202 0.708733 6 6 0 0.944598 -1.090355 -0.575156 7 1 0 0.196295 -0.932442 -1.317268 8 1 0 1.503702 -1.999922 -0.724316 9 6 0 -1.602911 -0.003496 0.003328 10 1 0 -2.680789 -0.011779 -0.005681 11 6 0 -0.944723 -1.090402 0.575098 12 1 0 -1.503929 -1.999925 0.724178 13 1 0 -0.196458 -0.932674 1.317293 14 6 0 -0.951506 1.094925 -0.570667 15 1 0 -1.514921 2.003364 -0.708557 16 1 0 -0.219654 0.935622 -1.330843 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9612521 3.2912878 2.4576888 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.5689924553 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\d)\chairguesspartdTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000222 0.000000 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724202. 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) = -231.500137977 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104509 0.000283623 0.000057599 2 1 -0.000014727 0.000029466 -0.000070632 3 6 -0.001550916 -0.000252931 0.000757325 4 1 0.000144495 0.000053402 -0.000152053 5 1 -0.000013594 -0.000015596 0.000022080 6 6 0.006508558 -0.000138977 0.003864540 7 1 -0.000101070 0.000054625 0.000009540 8 1 0.000001297 -0.000006666 0.000023742 9 6 -0.000086408 0.000318100 -0.000055380 10 1 0.000011378 0.000029246 0.000068181 11 6 -0.006518373 -0.000182640 -0.003854885 12 1 -0.000006420 -0.000011794 -0.000017016 13 1 0.000109008 0.000047989 -0.000004091 14 6 0.001557247 -0.000245138 -0.000783791 15 1 0.000014290 -0.000018161 -0.000012213 16 1 -0.000159276 0.000055451 0.000147054 ------------------------------------------------------------------- Cartesian Forces: Max 0.006518373 RMS 0.001588930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006968733 RMS 0.000905949 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00088011 RMS(Int)= 0.00015470 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00015470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.603773 0.003693 0.004116 2 1 0 2.681658 0.012124 -0.004340 3 6 0 0.952922 -1.094541 -0.570930 4 1 0 0.221292 -0.935284 -1.331438 5 1 0 1.516786 -2.002658 -0.709159 6 6 0 0.945312 1.090149 0.576378 7 1 0 0.196438 0.932319 1.318064 8 1 0 1.504629 1.999463 0.726277 9 6 0 -1.603761 0.003541 -0.004145 10 1 0 -2.681643 0.011834 0.004317 11 6 0 -0.945437 1.090196 -0.576320 12 1 0 -1.504856 1.999467 -0.726139 13 1 0 -0.196601 0.932551 -1.318089 14 6 0 -0.952806 -1.094634 0.570921 15 1 0 -1.516587 -2.002820 0.708983 16 1 0 -0.221133 -0.935410 1.331413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077951 0.000000 3 C 1.400144 2.129380 0.000000 4 H 2.139308 2.951639 1.067248 0.000000 5 H 2.131143 2.431675 1.077834 1.790202 0.000000 6 C 1.393356 2.124681 2.467640 2.875126 3.397741 7 H 2.137615 2.961728 2.872060 3.241670 3.803557 8 H 2.124722 2.422543 3.399998 3.807084 4.251775 9 C 3.207545 4.285427 2.839658 2.444160 3.776201 10 H 4.285424 5.363307 3.842530 3.332912 4.711054 11 C 2.831231 3.826907 2.894283 2.456426 3.955494 12 H 3.765629 4.690141 3.954446 3.458140 5.014739 13 H 2.419163 3.295071 2.447192 1.914059 3.452816 14 C 2.839664 3.842547 2.221627 2.241176 2.926090 15 H 3.776186 4.711061 2.926026 2.884991 3.348505 16 H 2.444160 3.332905 2.241125 2.699355 2.885016 6 7 8 9 10 6 C 0.000000 7 H 1.065749 0.000000 8 H 1.078034 1.788959 0.000000 9 C 2.831165 2.419004 3.765543 0.000000 10 H 3.826854 3.294931 4.690071 1.077947 0.000000 11 C 2.214417 2.217542 2.919991 1.393412 2.124716 12 H 2.920057 2.865653 3.341633 2.124801 2.422618 13 H 2.217613 2.665292 2.865644 2.137664 2.961741 14 C 2.894159 2.446941 3.954309 1.400153 2.129362 15 H 3.955375 3.452604 5.014610 2.131111 2.431612 16 H 2.456331 1.913885 3.458023 2.139393 2.951705 11 12 13 14 15 11 C 0.000000 12 H 1.078039 0.000000 13 H 1.065752 1.788923 0.000000 14 C 2.467731 3.400085 2.872226 0.000000 15 H 3.397789 4.251825 3.803654 1.077828 0.000000 16 H 2.875264 3.807226 3.241873 1.067261 1.790247 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.603775 -0.003650 -0.003300 2 1 0 2.681655 -0.012080 0.005705 3 6 0 0.952631 1.094585 0.571415 4 1 0 0.220614 0.935328 1.331551 5 1 0 1.516425 2.002702 0.709931 6 6 0 0.945605 -1.090105 -0.575897 7 1 0 0.197108 -0.932275 -1.317964 8 1 0 1.504999 -1.999419 -0.725511 9 6 0 -1.603763 -0.003497 0.003329 10 1 0 -2.681640 -0.011790 -0.005682 11 6 0 -0.945730 -1.090153 0.575839 12 1 0 -1.505225 -1.999423 0.725374 13 1 0 -0.197272 -0.932507 1.317989 14 6 0 -0.952516 1.094677 -0.571405 15 1 0 -1.516227 2.002864 -0.709755 16 1 0 -0.220456 0.935454 -1.331525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9602981 3.2861788 2.4559170 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4996803676 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\d)\chairguesspartdTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724202. 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) = -231.500165060 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111823 0.000287232 0.000053275 2 1 -0.000001486 0.000029132 -0.000070144 3 6 -0.001560641 -0.000208586 0.000810551 4 1 0.000108088 0.000062923 0.000000286 5 1 -0.000017882 -0.000025349 0.000028824 6 6 0.006479961 -0.000185386 0.003796624 7 1 -0.000140721 0.000044665 -0.000145958 8 1 -0.000002013 0.000002303 0.000018409 9 6 0.000129938 0.000321728 -0.000051048 10 1 -0.000001863 0.000028910 0.000067695 11 6 -0.006489774 -0.000229001 -0.003786944 12 1 -0.000003116 -0.000002833 -0.000011688 13 1 0.000148666 0.000038014 0.000151376 14 6 0.001566954 -0.000200814 -0.000837005 15 1 0.000018579 -0.000027913 -0.000018957 16 1 -0.000122870 0.000064975 -0.000005295 ------------------------------------------------------------------- Cartesian Forces: Max 0.006489774 RMS 0.001578778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006733901 RMS 0.000882185 Search for a saddle point. Step number 1 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.11879 -0.01376 0.00906 0.01670 0.01780 Eigenvalues --- 0.01860 0.02134 0.02275 0.02369 0.02402 Eigenvalues --- 0.02525 0.02582 0.02874 0.03130 0.05409 Eigenvalues --- 0.07607 0.10141 0.14142 0.14641 0.15029 Eigenvalues --- 0.15285 0.15988 0.15999 0.16000 0.16000 Eigenvalues --- 0.17199 0.17488 0.20648 0.34411 0.35617 Eigenvalues --- 0.36232 0.36233 0.36243 0.36245 0.36257 Eigenvalues --- 0.36258 0.36717 0.37464 0.44101 0.44758 Eigenvalues --- 0.45813 0.48313 Eigenvectors required to have negative eigenvalues: R6 R10 D23 D12 D9 1 0.55148 -0.53331 -0.22779 -0.22777 0.22693 D25 D24 D13 D10 D26 1 0.22692 -0.12501 -0.12498 0.12323 0.12321 RFO step: Lambda0=1.863517859D-04 Lambda=-1.42237565D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.567 Iteration 1 RMS(Cart)= 0.07018093 RMS(Int)= 0.00138436 Iteration 2 RMS(Cart)= 0.00159204 RMS(Int)= 0.00030317 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00030317 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00030317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03703 -0.00001 0.00000 0.00146 0.00146 2.03849 R2 2.64579 0.00018 0.00000 -0.01373 -0.01398 2.63181 R3 2.63309 -0.00003 0.00000 -0.01233 -0.01256 2.62053 R4 2.01666 0.00022 0.00000 -0.00029 -0.00024 2.01642 R5 2.03681 0.00000 0.00000 0.00057 0.00057 2.03738 R6 4.19824 -0.00139 0.00000 0.20209 0.20204 4.40028 R7 3.61702 0.00002 0.00000 0.05525 0.05555 3.67258 R8 2.01395 -0.00001 0.00000 -0.00018 -0.00011 2.01384 R9 2.03719 0.00000 0.00000 0.00058 0.00058 2.03777 R10 4.17996 0.00682 0.00000 0.19405 0.19406 4.37402 R11 3.61670 0.00003 0.00000 0.05533 0.05564 3.67233 R12 2.03702 0.00000 0.00000 0.00146 0.00146 2.03849 R13 2.63320 -0.00008 0.00000 -0.01239 -0.01262 2.62058 R14 2.64580 0.00016 0.00000 -0.01375 -0.01401 2.63180 R15 2.03720 0.00000 0.00000 0.00058 0.00058 2.03777 R16 2.01395 -0.00001 0.00000 -0.00018 -0.00011 2.01384 R17 2.03680 0.00001 0.00000 0.00057 0.00057 2.03737 R18 2.01668 0.00021 0.00000 -0.00030 -0.00025 2.01643 A1 2.05759 -0.00009 0.00000 0.00345 0.00366 2.06125 A2 2.05978 -0.00009 0.00000 0.00305 0.00326 2.06304 A3 2.16578 0.00018 0.00000 -0.00648 -0.00690 2.15889 A4 2.08735 0.00066 0.00000 0.00003 -0.00062 2.08673 A5 2.06070 -0.00031 0.00000 0.01286 0.01253 2.07323 A6 1.97484 -0.00027 0.00000 0.01778 0.01727 1.99211 A7 1.86478 0.00085 0.00000 0.02096 0.02142 1.88620 A8 2.09719 -0.00016 0.00000 -0.00395 -0.00442 2.09277 A9 2.05965 0.00012 0.00000 0.01303 0.01277 2.07242 A10 1.97435 0.00009 0.00000 0.01757 0.01714 1.99149 A11 1.87836 -0.00025 0.00000 0.02014 0.02071 1.89907 A12 2.05976 -0.00009 0.00000 0.00306 0.00327 2.06303 A13 2.05755 -0.00008 0.00000 0.00347 0.00368 2.06123 A14 2.16584 0.00017 0.00000 -0.00651 -0.00692 2.15891 A15 2.05969 0.00010 0.00000 0.01299 0.01273 2.07242 A16 2.09718 -0.00015 0.00000 -0.00391 -0.00439 2.09279 A17 1.97428 0.00010 0.00000 0.01760 0.01717 1.99144 A18 1.87828 -0.00025 0.00000 0.02015 0.02072 1.89900 A19 2.06064 -0.00030 0.00000 0.01287 0.01255 2.07319 A20 2.08746 0.00066 0.00000 -0.00002 -0.00067 2.08679 A21 1.97490 -0.00027 0.00000 0.01775 0.01724 1.99214 A22 1.86465 0.00087 0.00000 0.02100 0.02146 1.88611 D1 -2.19249 -0.00007 0.00000 -0.08298 -0.08280 -2.27529 D2 0.33152 -0.00002 0.00000 -0.02384 -0.02364 0.30788 D3 0.93969 0.00001 0.00000 -0.07953 -0.07935 0.86034 D4 -2.81948 0.00006 0.00000 -0.02038 -0.02019 -2.83967 D5 -2.23948 -0.00010 0.00000 -0.07422 -0.07402 -2.31350 D6 0.29889 0.00002 0.00000 -0.02051 -0.02032 0.27856 D7 0.91154 -0.00018 0.00000 -0.07768 -0.07747 0.83406 D8 -2.83328 -0.00006 0.00000 -0.02397 -0.02378 -2.85706 D9 -0.22806 -0.00012 0.00000 0.03434 0.03471 -0.19335 D10 -2.78046 -0.00013 0.00000 -0.02083 -0.02063 -2.80108 D11 -1.48291 0.00002 0.00000 -0.13042 -0.13074 -1.61365 D12 -0.20372 0.00012 0.00000 0.02020 0.02052 -0.18320 D13 -2.76940 -0.00001 0.00000 -0.03006 -0.02985 -2.79924 D14 -1.48308 0.00002 0.00000 -0.13042 -0.13074 -1.61382 D15 0.29887 0.00002 0.00000 -0.02049 -0.02031 0.27857 D16 -2.23940 -0.00010 0.00000 -0.07423 -0.07403 -2.31343 D17 -2.83317 -0.00006 0.00000 -0.02398 -0.02380 -2.85697 D18 0.91174 -0.00019 0.00000 -0.07773 -0.07752 0.83422 D19 0.33169 -0.00003 0.00000 -0.02391 -0.02371 0.30798 D20 -2.19256 -0.00007 0.00000 -0.08295 -0.08276 -2.27532 D21 -2.81944 0.00006 0.00000 -0.02042 -0.02023 -2.83967 D22 0.93950 0.00002 0.00000 -0.07945 -0.07928 0.86023 D23 -0.20387 0.00012 0.00000 0.02021 0.02053 -0.18334 D24 -2.76949 -0.00001 0.00000 -0.03006 -0.02984 -2.79934 D25 -0.22796 -0.00012 0.00000 0.03431 0.03468 -0.19328 D26 -2.78053 -0.00013 0.00000 -0.02078 -0.02057 -2.80110 Item Value Threshold Converged? Maximum Force 0.006821 0.000450 NO RMS Force 0.000886 0.000300 NO Maximum Displacement 0.152839 0.001800 NO RMS Displacement 0.070756 0.001200 NO Predicted change in Energy=-2.344439D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.678632 0.005795 0.002527 2 1 0 2.757253 0.017005 -0.007238 3 6 0 1.029099 -1.097981 -0.544625 4 1 0 0.242878 -0.949566 -1.250607 5 1 0 1.587059 -2.008808 -0.691070 6 6 0 1.016876 1.093276 0.552502 7 1 0 0.223036 0.936987 1.246085 8 1 0 1.564900 2.008637 0.709361 9 6 0 -1.678621 0.005637 -0.002548 10 1 0 -2.757241 0.016735 0.007246 11 6 0 -1.016990 1.093266 -0.552441 12 1 0 -1.565120 2.008586 -0.709184 13 1 0 -0.223190 0.937160 -1.246119 14 6 0 -1.028982 -1.098088 0.544571 15 1 0 -1.586869 -2.008972 0.690914 16 1 0 -0.242733 -0.949679 1.250534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078723 0.000000 3 C 1.392691 2.125675 0.000000 4 H 2.131772 2.966869 1.067043 0.000000 5 H 2.132625 2.437396 1.078133 1.800527 0.000000 6 C 1.386726 2.121457 2.450600 2.832575 3.390355 7 H 2.128924 2.973120 2.827981 3.129369 3.780323 8 H 2.126953 2.429367 3.392733 3.786844 4.254593 9 C 3.357257 4.435891 2.973813 2.482383 3.898296 10 H 4.435890 5.514514 3.985414 3.393619 4.843905 11 C 2.959217 3.962385 2.998016 2.499573 4.052549 12 H 3.878097 4.810617 4.050655 3.508940 5.106468 13 H 2.458351 3.356271 2.490406 1.943445 3.501973 14 C 2.973810 3.985411 2.328528 2.205074 3.033132 15 H 3.898289 4.843903 3.033109 2.870509 3.461748 16 H 2.482357 3.393580 2.205027 2.547847 2.870491 6 7 8 9 10 6 C 0.000000 7 H 1.065676 0.000000 8 H 1.078342 1.799196 0.000000 9 C 2.959180 2.458210 3.878047 0.000000 10 H 3.962349 3.356134 4.810566 1.078722 0.000000 11 C 2.314630 2.190156 3.015991 1.386750 2.121472 12 H 3.016015 2.858129 3.436465 2.126975 2.429382 13 H 2.190246 2.531837 2.858187 2.128963 2.973133 14 C 2.997945 2.490222 4.050570 1.392688 2.125660 15 H 4.052479 3.501806 5.106385 2.132594 2.437348 16 H 2.499506 1.943315 3.508852 2.131810 2.966896 11 12 13 14 15 11 C 0.000000 12 H 1.078344 0.000000 13 H 1.065681 1.799174 0.000000 14 C 2.450635 3.392753 2.828092 0.000000 15 H 3.390365 4.254589 3.780399 1.078130 0.000000 16 H 2.832634 3.786890 3.129508 1.067050 1.800549 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.678631 -0.005335 -0.002531 2 1 0 2.757252 -0.016522 0.007235 3 6 0 1.029074 1.098427 0.544621 4 1 0 0.242856 0.949996 1.250604 5 1 0 1.587014 2.009266 0.691067 6 6 0 1.016898 -1.092830 -0.552506 7 1 0 0.223055 -0.936558 -1.246089 8 1 0 1.564941 -2.008180 -0.709365 9 6 0 -1.678622 -0.005249 0.002544 10 1 0 -2.757242 -0.016370 -0.007250 11 6 0 -1.016968 -1.092863 0.552438 12 1 0 -1.565078 -2.008196 0.709180 13 1 0 -0.223172 -0.936741 1.246116 14 6 0 -1.029007 1.098490 -0.544574 15 1 0 -1.586913 2.009362 -0.690918 16 1 0 -0.242755 0.950098 -1.250537 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0447099 3.0422668 2.2878736 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6984699433 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\d)\chairguesspartdTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000351 -0.000010 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723974. 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) = -231.498835584 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006295190 -0.001684788 -0.000536798 2 1 -0.000829884 -0.000256319 0.000300194 3 6 0.001171898 -0.000439434 -0.009783115 4 1 0.001086603 -0.000844702 -0.000523216 5 1 -0.001285221 0.000520197 0.000129647 6 6 0.004280623 0.002544236 0.011635454 7 1 0.001017658 0.000696675 0.000922327 8 1 -0.001367117 -0.000533146 -0.000278749 9 6 0.006304293 -0.001665539 0.000537173 10 1 0.000828668 -0.000256381 -0.000301698 11 6 -0.004287937 0.002530625 -0.011633871 12 1 0.001364935 -0.000534706 0.000280403 13 1 -0.001013252 0.000691090 -0.000916049 14 6 -0.001168176 -0.000441634 0.009771646 15 1 0.001286410 0.000517548 -0.000124330 16 1 -0.001094311 -0.000843723 0.000520982 ------------------------------------------------------------------- Cartesian Forces: Max 0.011635454 RMS 0.003591916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008674583 RMS 0.004373321 Search for a saddle point. Step number 2 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.11905 -0.01991 0.00936 0.01626 0.01768 Eigenvalues --- 0.01964 0.02133 0.02212 0.02256 0.02329 Eigenvalues --- 0.02406 0.02812 0.03133 0.03525 0.05657 Eigenvalues --- 0.07506 0.12679 0.14416 0.14802 0.15169 Eigenvalues --- 0.15994 0.15999 0.16000 0.16000 0.16562 Eigenvalues --- 0.17474 0.18459 0.20713 0.34777 0.35398 Eigenvalues --- 0.36233 0.36236 0.36243 0.36248 0.36258 Eigenvalues --- 0.36265 0.36944 0.37596 0.44418 0.44786 Eigenvalues --- 0.45832 0.48310 Eigenvectors required to have negative eigenvalues: R6 R10 D9 D25 D23 1 0.55594 -0.52606 0.23311 0.23310 -0.22377 D12 D10 D26 D24 D13 1 -0.22375 0.12495 0.12493 -0.12172 -0.12169 RFO step: Lambda0=2.585475473D-05 Lambda=-2.45631577D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.575 Iteration 1 RMS(Cart)= 0.07452393 RMS(Int)= 0.00233711 Iteration 2 RMS(Cart)= 0.00307852 RMS(Int)= 0.00111965 Iteration 3 RMS(Cart)= 0.00000748 RMS(Int)= 0.00111964 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00111964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03849 -0.00084 0.00000 -0.00080 -0.00080 2.03769 R2 2.63181 0.00407 0.00000 0.00318 0.00365 2.63546 R3 2.62053 0.00597 0.00000 0.00589 0.00634 2.62687 R4 2.01642 -0.00499 0.00000 -0.01465 -0.01516 2.00126 R5 2.03738 -0.00112 0.00000 -0.00245 -0.00245 2.03492 R6 4.40028 0.00290 0.00000 0.17896 0.17963 4.57991 R7 3.67258 -0.00358 0.00000 -0.05420 -0.05509 3.61749 R8 2.01384 -0.00464 0.00000 -0.01245 -0.01299 2.00085 R9 2.03777 -0.00119 0.00000 -0.00264 -0.00264 2.03513 R10 4.37402 0.00704 0.00000 0.18611 0.18671 4.56072 R11 3.67233 -0.00358 0.00000 -0.05411 -0.05500 3.61733 R12 2.03849 -0.00083 0.00000 -0.00080 -0.00080 2.03769 R13 2.62058 0.00595 0.00000 0.00587 0.00631 2.62689 R14 2.63180 0.00407 0.00000 0.00318 0.00365 2.63545 R15 2.03777 -0.00119 0.00000 -0.00264 -0.00264 2.03514 R16 2.01384 -0.00464 0.00000 -0.01245 -0.01299 2.00086 R17 2.03737 -0.00112 0.00000 -0.00245 -0.00245 2.03492 R18 2.01643 -0.00499 0.00000 -0.01466 -0.01517 2.00126 A1 2.06125 -0.00445 0.00000 -0.03187 -0.03169 2.02956 A2 2.06304 -0.00422 0.00000 -0.03079 -0.03061 2.03243 A3 2.15889 0.00867 0.00000 0.06267 0.06230 2.22119 A4 2.08673 0.00317 0.00000 0.02894 0.02744 2.11416 A5 2.07323 0.00142 0.00000 0.01193 0.01107 2.08429 A6 1.99211 -0.00378 0.00000 -0.00247 -0.00301 1.98910 A7 1.88620 -0.00025 0.00000 -0.00369 -0.00634 1.87986 A8 2.09277 0.00235 0.00000 0.02582 0.02433 2.11710 A9 2.07242 0.00186 0.00000 0.01296 0.01229 2.08471 A10 1.99149 -0.00355 0.00000 -0.00343 -0.00379 1.98770 A11 1.89907 -0.00099 0.00000 -0.00601 -0.00876 1.89032 A12 2.06303 -0.00422 0.00000 -0.03079 -0.03061 2.03242 A13 2.06123 -0.00445 0.00000 -0.03187 -0.03168 2.02955 A14 2.15891 0.00867 0.00000 0.06267 0.06230 2.22121 A15 2.07242 0.00186 0.00000 0.01295 0.01228 2.08470 A16 2.09279 0.00235 0.00000 0.02583 0.02433 2.11713 A17 1.99144 -0.00355 0.00000 -0.00340 -0.00377 1.98767 A18 1.89900 -0.00099 0.00000 -0.00599 -0.00874 1.89027 A19 2.07319 0.00142 0.00000 0.01194 0.01108 2.08427 A20 2.08679 0.00317 0.00000 0.02890 0.02740 2.11419 A21 1.99214 -0.00378 0.00000 -0.00250 -0.00304 1.98910 A22 1.88611 -0.00024 0.00000 -0.00367 -0.00632 1.87979 D1 -2.27529 0.00305 0.00000 -0.05913 -0.06052 -2.33581 D2 0.30788 0.00344 0.00000 0.01483 0.01459 0.32248 D3 0.86034 0.00301 0.00000 -0.05750 -0.05889 0.80145 D4 -2.83967 0.00340 0.00000 0.01646 0.01623 -2.82345 D5 -2.31350 0.00348 0.00000 -0.04622 -0.04760 -2.36110 D6 0.27856 0.00370 0.00000 0.02315 0.02291 0.30147 D7 0.83406 0.00352 0.00000 -0.04784 -0.04923 0.78483 D8 -2.85706 0.00374 0.00000 0.02153 0.02128 -2.83579 D9 -0.19335 0.00744 0.00000 0.11631 0.11597 -0.07738 D10 -2.80108 0.00561 0.00000 0.04180 0.04102 -2.76007 D11 -1.61365 0.00673 0.00000 -0.09422 -0.09121 -1.70486 D12 -0.18320 0.00785 0.00000 0.11968 0.11933 -0.06387 D13 -2.79924 0.00613 0.00000 0.04898 0.04824 -2.75100 D14 -1.61382 0.00673 0.00000 -0.09417 -0.09116 -1.70497 D15 0.27857 0.00370 0.00000 0.02317 0.02292 0.30149 D16 -2.31343 0.00348 0.00000 -0.04623 -0.04761 -2.36104 D17 -2.85697 0.00374 0.00000 0.02149 0.02124 -2.83573 D18 0.83422 0.00352 0.00000 -0.04791 -0.04930 0.78493 D19 0.30798 0.00344 0.00000 0.01474 0.01451 0.32248 D20 -2.27532 0.00305 0.00000 -0.05912 -0.06051 -2.33582 D21 -2.83967 0.00340 0.00000 0.01642 0.01619 -2.82348 D22 0.86023 0.00301 0.00000 -0.05744 -0.05882 0.80140 D23 -0.18334 0.00785 0.00000 0.11971 0.11937 -0.06397 D24 -2.79934 0.00613 0.00000 0.04900 0.04827 -2.75107 D25 -0.19328 0.00744 0.00000 0.11626 0.11593 -0.07736 D26 -2.80110 0.00562 0.00000 0.04183 0.04105 -2.76005 Item Value Threshold Converged? Maximum Force 0.008675 0.000450 NO RMS Force 0.004373 0.000300 NO Maximum Displacement 0.231072 0.001800 NO RMS Displacement 0.075906 0.001200 NO Predicted change in Energy=-8.254235D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.650528 0.003664 0.003761 2 1 0 2.728804 0.009463 0.000112 3 6 0 1.036601 -1.077660 -0.627751 4 1 0 0.228202 -0.934212 -1.296659 5 1 0 1.604180 -1.973756 -0.813332 6 6 0 1.027721 1.075716 0.632361 7 1 0 0.210146 0.929021 1.288956 8 1 0 1.589563 1.973148 0.829236 9 6 0 -1.650512 0.003513 -0.003775 10 1 0 -2.728789 0.009205 -0.000108 11 6 0 -1.027829 1.075696 -0.632299 12 1 0 -1.589780 1.973088 -0.829060 13 1 0 -0.210282 0.929169 -1.288973 14 6 0 -1.036484 -1.077791 0.627670 15 1 0 -1.604000 -1.973937 0.813192 16 1 0 -0.228082 -0.934336 1.296576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078299 0.000000 3 C 1.394624 2.107036 0.000000 4 H 2.143295 2.970715 1.059021 0.000000 5 H 2.140088 2.420667 1.076835 1.790970 0.000000 6 C 1.390080 2.104832 2.494993 2.898303 3.423684 7 H 2.140727 2.974953 2.895439 3.187063 3.845655 8 H 2.136351 2.416893 3.425786 3.850387 4.275078 9 C 3.301048 4.379322 2.962913 2.465855 3.893326 10 H 4.379321 5.457593 3.969051 3.363759 4.834054 11 C 2.954221 3.955893 2.983091 2.461446 4.032294 12 H 3.882243 4.815965 4.030566 3.460650 5.077322 13 H 2.447516 3.338537 2.453425 1.914292 3.456223 14 C 2.962910 3.969049 2.423585 2.307182 3.138845 15 H 3.893332 4.834064 3.138854 2.981521 3.596943 16 H 2.465844 3.363741 2.307163 2.633072 2.981491 6 7 8 9 10 6 C 0.000000 7 H 1.058803 0.000000 8 H 1.076945 1.790065 0.000000 9 C 2.954186 2.447400 3.882197 0.000000 10 H 3.955860 3.338426 4.815916 1.078298 0.000000 11 C 2.413431 2.290266 3.129257 1.390091 2.104835 12 H 3.129271 2.969141 3.585829 2.136354 2.416886 13 H 2.290339 2.611988 2.969200 2.140756 2.974959 14 C 2.983044 2.453300 4.030506 1.394622 2.107026 15 H 4.032250 3.456103 5.077262 2.140072 2.420632 16 H 2.461408 1.914211 3.460593 2.143310 2.970723 11 12 13 14 15 11 C 0.000000 12 H 1.076947 0.000000 13 H 1.058807 1.790056 0.000000 14 C 2.495015 3.425793 2.895517 0.000000 15 H 3.423694 4.275067 3.845722 1.076834 0.000000 16 H 2.898342 3.850411 3.187167 1.059023 1.790972 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.650527 -0.003058 -0.002656 2 1 0 2.728802 -0.008827 0.001720 3 6 0 1.036145 1.078265 0.628414 4 1 0 0.227300 0.934811 1.296782 5 1 0 1.603573 1.974382 0.814353 6 6 0 1.028175 -1.075145 -0.631646 7 1 0 0.211038 -0.928492 -1.288796 8 1 0 1.590175 -1.972566 -0.828119 9 6 0 -1.650516 -0.003002 0.002658 10 1 0 -2.728790 -0.008725 -0.001734 11 6 0 -1.028226 -1.075150 0.631631 12 1 0 -1.590283 -1.972553 0.828036 13 1 0 -0.211126 -0.928582 1.288851 14 6 0 -1.036094 1.078302 -0.628402 15 1 0 -1.603511 1.974428 -0.814330 16 1 0 -0.227238 0.934853 -1.296760 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8896505 2.9638949 2.3305482 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.5581195958 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\d)\chairguesspartdTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 0.000539 -0.000003 Ang= 0.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724004. 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) = -231.501377214 A.U. after 13 cycles NFock= 13 Conv=0.67D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002340986 -0.001062161 -0.000737027 2 1 0.001396063 -0.000030857 0.000205970 3 6 -0.000350859 0.003456041 0.006277157 4 1 -0.005518273 -0.000552450 -0.000163934 5 1 0.001778574 0.001864448 0.000239553 6 6 0.001717809 -0.002484322 -0.003546611 7 1 -0.005118007 0.000616852 0.000028674 8 1 0.001762865 -0.001805255 -0.000424377 9 6 -0.002338463 -0.001055405 0.000734918 10 1 -0.001396666 -0.000030635 -0.000206019 11 6 -0.001720519 -0.002490635 0.003547389 12 1 -0.001763005 -0.001806437 0.000424481 13 1 0.005120562 0.000613618 -0.000024357 14 6 0.000350539 0.003455685 -0.006279798 15 1 -0.001777672 0.001862988 -0.000238637 16 1 0.005516066 -0.000551475 0.000162615 ------------------------------------------------------------------- Cartesian Forces: Max 0.006279798 RMS 0.002524365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005453595 RMS 0.002531539 Search for a saddle point. Step number 3 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.11946 -0.00685 0.01069 0.01534 0.01622 Eigenvalues --- 0.01939 0.02072 0.02132 0.02141 0.02179 Eigenvalues --- 0.02328 0.02823 0.03138 0.03519 0.05858 Eigenvalues --- 0.07318 0.13382 0.14806 0.15112 0.15389 Eigenvalues --- 0.15965 0.16000 0.16000 0.16000 0.17066 Eigenvalues --- 0.17440 0.20723 0.22372 0.34919 0.35384 Eigenvalues --- 0.36233 0.36239 0.36243 0.36254 0.36258 Eigenvalues --- 0.36268 0.37574 0.37966 0.44648 0.45784 Eigenvalues --- 0.45804 0.48476 Eigenvectors required to have negative eigenvalues: R6 R10 D9 D25 D23 1 0.54284 -0.52390 0.23403 0.23402 -0.23082 D12 D10 D26 D24 D13 1 -0.23080 0.12571 0.12569 -0.12439 -0.12437 RFO step: Lambda0=2.145889219D-05 Lambda=-8.53119800D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.790 Iteration 1 RMS(Cart)= 0.06793931 RMS(Int)= 0.00307835 Iteration 2 RMS(Cart)= 0.00355661 RMS(Int)= 0.00080967 Iteration 3 RMS(Cart)= 0.00000930 RMS(Int)= 0.00080959 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03769 0.00140 0.00000 0.00606 0.00606 2.04375 R2 2.63546 -0.00545 0.00000 -0.02370 -0.02363 2.61183 R3 2.62687 -0.00418 0.00000 -0.01579 -0.01575 2.61112 R4 2.00126 0.00454 0.00000 0.00798 0.00771 2.00897 R5 2.03492 -0.00066 0.00000 -0.00462 -0.00462 2.03030 R6 4.57991 -0.00307 0.00000 0.19715 0.19755 4.77746 R7 3.61749 0.00053 0.00000 -0.02626 -0.02650 3.59098 R8 2.00085 0.00407 0.00000 0.00784 0.00755 2.00840 R9 2.03513 -0.00066 0.00000 -0.00478 -0.00478 2.03035 R10 4.56072 0.00021 0.00000 0.19870 0.19901 4.75973 R11 3.61733 0.00054 0.00000 -0.02615 -0.02640 3.59094 R12 2.03769 0.00140 0.00000 0.00606 0.00606 2.04375 R13 2.62689 -0.00418 0.00000 -0.01580 -0.01576 2.61113 R14 2.63545 -0.00545 0.00000 -0.02369 -0.02362 2.61184 R15 2.03514 -0.00066 0.00000 -0.00478 -0.00478 2.03035 R16 2.00086 0.00407 0.00000 0.00783 0.00754 2.00840 R17 2.03492 -0.00065 0.00000 -0.00462 -0.00462 2.03030 R18 2.00126 0.00454 0.00000 0.00798 0.00772 2.00898 A1 2.02956 0.00239 0.00000 0.00239 0.00290 2.03246 A2 2.03243 0.00222 0.00000 0.00156 0.00207 2.03450 A3 2.22119 -0.00461 0.00000 -0.00394 -0.00496 2.21623 A4 2.11416 0.00102 0.00000 0.02158 0.02039 2.13455 A5 2.08429 -0.00331 0.00000 -0.01703 -0.01756 2.06673 A6 1.98910 0.00204 0.00000 0.02330 0.02314 2.01224 A7 1.87986 -0.00115 0.00000 -0.01077 -0.01191 1.86795 A8 2.11710 0.00067 0.00000 0.01789 0.01669 2.13379 A9 2.08471 -0.00318 0.00000 -0.01628 -0.01662 2.06809 A10 1.98770 0.00226 0.00000 0.02361 0.02362 2.01132 A11 1.89032 -0.00176 0.00000 -0.01405 -0.01532 1.87500 A12 2.03242 0.00222 0.00000 0.00156 0.00207 2.03448 A13 2.02955 0.00239 0.00000 0.00239 0.00290 2.03245 A14 2.22121 -0.00461 0.00000 -0.00394 -0.00496 2.21625 A15 2.08470 -0.00318 0.00000 -0.01626 -0.01660 2.06810 A16 2.11713 0.00067 0.00000 0.01786 0.01665 2.13378 A17 1.98767 0.00226 0.00000 0.02363 0.02364 2.01131 A18 1.89027 -0.00175 0.00000 -0.01403 -0.01530 1.87496 A19 2.08427 -0.00330 0.00000 -0.01700 -0.01754 2.06673 A20 2.11419 0.00101 0.00000 0.02159 0.02041 2.13460 A21 1.98910 0.00204 0.00000 0.02329 0.02312 2.01222 A22 1.87979 -0.00115 0.00000 -0.01071 -0.01186 1.86794 D1 -2.33581 -0.00159 0.00000 -0.12462 -0.12533 -2.46114 D2 0.32248 -0.00166 0.00000 -0.05258 -0.05299 0.26949 D3 0.80145 -0.00153 0.00000 -0.12204 -0.12274 0.67871 D4 -2.82345 -0.00159 0.00000 -0.05000 -0.05039 -2.87384 D5 -2.36110 -0.00143 0.00000 -0.09940 -0.10013 -2.46123 D6 0.30147 -0.00146 0.00000 -0.03277 -0.03315 0.26832 D7 0.78483 -0.00150 0.00000 -0.10199 -0.10272 0.68211 D8 -2.83579 -0.00152 0.00000 -0.03535 -0.03575 -2.87154 D9 -0.07738 -0.00235 0.00000 0.10921 0.11010 0.03272 D10 -2.76007 -0.00091 0.00000 0.05125 0.05032 -2.70975 D11 -1.70486 -0.00445 0.00000 -0.21218 -0.20939 -1.91425 D12 -0.06387 -0.00230 0.00000 0.11414 0.11497 0.05110 D13 -2.75100 -0.00092 0.00000 0.06106 0.06020 -2.69080 D14 -1.70497 -0.00445 0.00000 -0.21199 -0.20920 -1.91417 D15 0.30149 -0.00146 0.00000 -0.03280 -0.03318 0.26831 D16 -2.36104 -0.00143 0.00000 -0.09945 -0.10017 -2.46121 D17 -2.83573 -0.00152 0.00000 -0.03542 -0.03582 -2.87155 D18 0.78493 -0.00150 0.00000 -0.10208 -0.10281 0.68212 D19 0.32248 -0.00166 0.00000 -0.05258 -0.05297 0.26951 D20 -2.33582 -0.00159 0.00000 -0.12468 -0.12539 -2.46121 D21 -2.82348 -0.00159 0.00000 -0.04995 -0.05034 -2.87381 D22 0.80140 -0.00153 0.00000 -0.12206 -0.12275 0.67865 D23 -0.06397 -0.00230 0.00000 0.11430 0.11512 0.05115 D24 -2.75107 -0.00091 0.00000 0.06120 0.06033 -2.69074 D25 -0.07736 -0.00235 0.00000 0.10919 0.11008 0.03273 D26 -2.76005 -0.00092 0.00000 0.05116 0.05023 -2.70982 Item Value Threshold Converged? Maximum Force 0.005454 0.000450 NO RMS Force 0.002532 0.000300 NO Maximum Displacement 0.148595 0.001800 NO RMS Displacement 0.069397 0.001200 NO Predicted change in Energy=-3.881900D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.701134 -0.000535 0.005036 2 1 0 2.782606 -0.004104 0.012878 3 6 0 1.086712 -1.053705 -0.645787 4 1 0 0.213013 -0.923919 -1.237388 5 1 0 1.673307 -1.923355 -0.878012 6 6 0 1.081965 1.056351 0.644444 7 1 0 0.198757 0.930997 1.222172 8 1 0 1.668196 1.923720 0.886039 9 6 0 -1.701129 -0.000688 -0.005060 10 1 0 -2.782601 -0.004393 -0.012975 11 6 0 -1.082066 1.056329 -0.644364 12 1 0 -1.668396 1.923638 -0.885943 13 1 0 -0.198816 0.931122 -1.222060 14 6 0 -1.086625 -1.053838 0.645729 15 1 0 -1.673128 -1.923583 0.877836 16 1 0 -0.212943 -0.924047 1.237363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081507 0.000000 3 C 1.382119 2.100371 0.000000 4 H 2.147268 3.002005 1.063103 0.000000 5 H 2.116078 2.389091 1.074389 1.805680 0.000000 6 C 1.381745 2.101338 2.473268 2.866677 3.397971 7 H 2.146231 3.002180 2.866493 3.080641 3.838281 8 H 2.116603 2.391825 3.398482 3.838691 4.232244 9 C 3.402278 4.483773 3.048186 2.456609 3.980642 10 H 4.483772 5.565267 4.058706 3.364286 4.928064 11 C 3.047110 4.061056 3.025863 2.439321 4.065118 12 H 3.981208 4.933102 4.063603 3.431004 5.095723 13 H 2.446131 3.359851 2.433971 1.900267 3.430926 14 C 3.048202 4.058743 2.528124 2.291739 3.270332 15 H 3.980645 4.928095 3.270296 3.005168 3.779104 16 H 2.456663 3.364368 2.291761 2.511141 3.005223 6 7 8 9 10 6 C 0.000000 7 H 1.062797 0.000000 8 H 1.074414 1.804920 0.000000 9 C 3.047096 2.446161 3.981175 0.000000 10 H 4.061064 3.359916 4.933097 1.081507 0.000000 11 C 2.518741 2.267195 3.264727 1.381750 2.101333 12 H 3.264775 2.985924 3.777932 2.116614 2.391825 13 H 2.267139 2.476354 2.985811 2.146229 3.002169 14 C 3.025835 2.433940 4.063575 1.382125 2.100372 15 H 4.065097 3.430911 5.095710 2.116086 2.389093 16 H 2.439326 1.900241 3.431019 2.147302 3.002041 11 12 13 14 15 11 C 0.000000 12 H 1.074415 0.000000 13 H 1.062798 1.804918 0.000000 14 C 2.473291 3.398506 2.866515 0.000000 15 H 3.397988 4.232263 3.838294 1.074391 0.000000 16 H 2.866733 3.838760 3.080683 1.063107 1.805678 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.701140 0.001248 -0.002667 2 1 0 2.782623 0.004861 -0.009002 3 6 0 1.085769 1.054409 0.647272 4 1 0 0.211251 0.924602 1.237658 5 1 0 1.672003 1.924090 0.880292 6 6 0 1.082907 -1.055680 -0.642911 7 1 0 0.200500 -0.930378 -1.221872 8 1 0 1.669510 -1.923031 -0.883666 9 6 0 -1.701133 0.001260 0.002687 10 1 0 -2.782615 0.004921 0.009094 11 6 0 -1.082918 -1.055714 0.642880 12 1 0 -1.669549 -1.923041 0.883664 13 1 0 -0.200480 -0.930456 1.221803 14 6 0 -1.085766 1.054419 -0.647273 15 1 0 -1.671981 1.924134 -0.880219 16 1 0 -0.211255 0.924649 -1.237684 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0026155 2.7748304 2.2487509 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1759119963 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.75D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\d)\chairguesspartdTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000702 -0.000007 Ang= -0.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723918. 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) = -231.503076490 A.U. after 13 cycles NFock= 13 Conv=0.17D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001859347 -0.000190202 -0.000595900 2 1 -0.001511528 0.000181648 0.000070825 3 6 -0.001178242 -0.001731865 -0.002589221 4 1 -0.000662191 -0.002187324 0.001727496 5 1 -0.000236795 -0.000944056 -0.000837275 6 6 -0.000553932 0.001695471 0.004478800 7 1 -0.000217576 0.002153755 -0.001149482 8 1 -0.000246686 0.001023771 0.000590504 9 6 -0.001857829 -0.000191233 0.000601899 10 1 0.001511329 0.000181811 -0.000068914 11 6 0.000556526 0.001688638 -0.004479623 12 1 0.000246559 0.001023040 -0.000588185 13 1 0.000216754 0.002153949 0.001149179 14 6 0.001178867 -0.001732381 0.002581450 15 1 0.000236104 -0.000941677 0.000837620 16 1 0.000659292 -0.002183345 -0.001729173 ------------------------------------------------------------------- Cartesian Forces: Max 0.004479623 RMS 0.001551719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004255377 RMS 0.001384471 Search for a saddle point. Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.11939 0.00014 0.01217 0.01456 0.01480 Eigenvalues --- 0.01873 0.01935 0.02023 0.02099 0.02133 Eigenvalues --- 0.02328 0.02839 0.03184 0.03478 0.06339 Eigenvalues --- 0.07142 0.13568 0.15012 0.15319 0.15550 Eigenvalues --- 0.15893 0.15997 0.16000 0.16001 0.17292 Eigenvalues --- 0.17413 0.20596 0.22543 0.35094 0.35504 Eigenvalues --- 0.36233 0.36239 0.36243 0.36252 0.36258 Eigenvalues --- 0.36294 0.37665 0.37844 0.44528 0.45794 Eigenvalues --- 0.46343 0.48507 Eigenvectors required to have negative eigenvalues: R6 R10 D9 D25 D23 1 0.53713 -0.51689 0.23834 0.23833 -0.23278 D12 D10 D26 D24 D13 1 -0.23276 0.12606 0.12605 -0.12309 -0.12307 RFO step: Lambda0=7.477560191D-08 Lambda=-2.47008307D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.763 Iteration 1 RMS(Cart)= 0.06549071 RMS(Int)= 0.00466088 Iteration 2 RMS(Cart)= 0.00625352 RMS(Int)= 0.00148619 Iteration 3 RMS(Cart)= 0.00003141 RMS(Int)= 0.00148595 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00148595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04375 -0.00151 0.00000 -0.00384 -0.00384 2.03992 R2 2.61183 0.00391 0.00000 0.00660 0.00653 2.61835 R3 2.61112 0.00426 0.00000 0.00494 0.00532 2.61644 R4 2.00897 -0.00101 0.00000 -0.00754 -0.00838 2.00059 R5 2.03030 0.00082 0.00000 0.00105 0.00105 2.03135 R6 4.77746 -0.00127 0.00000 0.17561 0.17582 4.95329 R7 3.59098 0.00126 0.00000 0.01383 0.01319 3.60417 R8 2.00840 -0.00155 0.00000 -0.00711 -0.00763 2.00076 R9 2.03035 0.00082 0.00000 0.00090 0.00090 2.03125 R10 4.75973 0.00025 0.00000 0.21777 0.21927 4.97900 R11 3.59094 0.00126 0.00000 0.01390 0.01326 3.60419 R12 2.04375 -0.00151 0.00000 -0.00384 -0.00384 2.03992 R13 2.61113 0.00425 0.00000 0.00493 0.00532 2.61644 R14 2.61184 0.00390 0.00000 0.00658 0.00650 2.61834 R15 2.03035 0.00082 0.00000 0.00089 0.00089 2.03124 R16 2.00840 -0.00155 0.00000 -0.00710 -0.00763 2.00076 R17 2.03030 0.00081 0.00000 0.00105 0.00105 2.03135 R18 2.00898 -0.00102 0.00000 -0.00755 -0.00840 2.00058 A1 2.03246 -0.00031 0.00000 -0.01191 -0.01117 2.02128 A2 2.03450 -0.00070 0.00000 -0.01551 -0.01476 2.01974 A3 2.21623 0.00101 0.00000 0.02744 0.02589 2.24212 A4 2.13455 -0.00015 0.00000 0.01145 0.00817 2.14272 A5 2.06673 0.00151 0.00000 0.01009 0.01018 2.07691 A6 2.01224 -0.00109 0.00000 0.00656 0.00695 2.01919 A7 1.86795 -0.00030 0.00000 -0.02472 -0.02827 1.83968 A8 2.13379 -0.00037 0.00000 0.01691 0.01433 2.14811 A9 2.06809 0.00135 0.00000 0.01254 0.01058 2.07867 A10 2.01132 -0.00072 0.00000 0.01249 0.01074 2.02207 A11 1.87500 -0.00047 0.00000 -0.03423 -0.03544 1.83956 A12 2.03448 -0.00070 0.00000 -0.01549 -0.01474 2.01974 A13 2.03245 -0.00030 0.00000 -0.01191 -0.01117 2.02128 A14 2.21625 0.00100 0.00000 0.02742 0.02587 2.24212 A15 2.06810 0.00134 0.00000 0.01253 0.01056 2.07866 A16 2.13378 -0.00036 0.00000 0.01697 0.01438 2.14816 A17 2.01131 -0.00072 0.00000 0.01250 0.01075 2.02206 A18 1.87496 -0.00047 0.00000 -0.03417 -0.03538 1.83958 A19 2.06673 0.00151 0.00000 0.01009 0.01019 2.07692 A20 2.13460 -0.00016 0.00000 0.01135 0.00808 2.14267 A21 2.01222 -0.00109 0.00000 0.00657 0.00697 2.01920 A22 1.86794 -0.00029 0.00000 -0.02473 -0.02828 1.83966 D1 -2.46114 -0.00008 0.00000 -0.10893 -0.11033 -2.57147 D2 0.26949 0.00045 0.00000 -0.02837 -0.02874 0.24075 D3 0.67871 0.00019 0.00000 -0.09678 -0.09833 0.58038 D4 -2.87384 0.00071 0.00000 -0.01623 -0.01675 -2.89059 D5 -2.46123 -0.00012 0.00000 -0.14083 -0.14228 -2.60351 D6 0.26832 0.00045 0.00000 -0.02021 -0.02053 0.24779 D7 0.68211 -0.00038 0.00000 -0.15299 -0.15427 0.52784 D8 -2.87154 0.00019 0.00000 -0.03236 -0.03252 -2.90405 D9 0.03272 0.00254 0.00000 0.16608 0.16605 0.19877 D10 -2.70975 0.00148 0.00000 0.08711 0.08626 -2.62349 D11 -1.91425 -0.00030 0.00000 -0.22035 -0.21614 -2.13039 D12 0.05110 0.00155 0.00000 0.13515 0.13529 0.18640 D13 -2.69080 0.00055 0.00000 0.01818 0.01724 -2.67356 D14 -1.91417 -0.00031 0.00000 -0.22056 -0.21635 -2.13052 D15 0.26831 0.00045 0.00000 -0.02019 -0.02051 0.24780 D16 -2.46121 -0.00012 0.00000 -0.14095 -0.14241 -2.60361 D17 -2.87155 0.00019 0.00000 -0.03233 -0.03247 -2.90402 D18 0.68212 -0.00038 0.00000 -0.15308 -0.15436 0.52775 D19 0.26951 0.00045 0.00000 -0.02840 -0.02877 0.24073 D20 -2.46121 -0.00007 0.00000 -0.10875 -0.11015 -2.57136 D21 -2.87381 0.00071 0.00000 -0.01628 -0.01681 -2.89062 D22 0.67865 0.00019 0.00000 -0.09663 -0.09818 0.58047 D23 0.05115 0.00155 0.00000 0.13508 0.13523 0.18638 D24 -2.69074 0.00055 0.00000 0.01798 0.01705 -2.67369 D25 0.03273 0.00254 0.00000 0.16609 0.16605 0.19877 D26 -2.70982 0.00148 0.00000 0.08732 0.08646 -2.62336 Item Value Threshold Converged? Maximum Force 0.004255 0.000450 NO RMS Force 0.001384 0.000300 NO Maximum Displacement 0.203170 0.001800 NO RMS Displacement 0.068691 0.001200 NO Predicted change in Energy=-1.674457D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.718266 0.007203 0.002491 2 1 0 2.797564 0.022115 -0.010318 3 6 0 1.121285 -1.041351 -0.678655 4 1 0 0.189845 -0.947135 -1.172940 5 1 0 1.724503 -1.879566 -0.977035 6 6 0 1.111437 1.032962 0.707179 7 1 0 0.181556 0.923295 1.201409 8 1 0 1.696546 1.887963 0.993552 9 6 0 -1.718264 0.007042 -0.002476 10 1 0 -2.797561 0.021919 0.010478 11 6 0 -1.111556 1.032882 -0.707155 12 1 0 -1.696732 1.887891 -0.993361 13 1 0 -0.181696 0.923354 -1.201457 14 6 0 -1.121170 -1.041540 0.678514 15 1 0 -1.724323 -1.879788 0.976930 16 1 0 -0.189715 -0.947256 1.172751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079477 0.000000 3 C 1.385573 2.094648 0.000000 4 H 2.151388 3.015184 1.058666 0.000000 5 H 2.125890 2.387969 1.074945 1.806372 0.000000 6 C 1.384560 2.092759 2.494676 2.881833 3.419831 7 H 2.153626 3.020581 2.877076 3.022600 3.870702 8 H 2.126013 2.387758 3.421708 3.873192 4.251855 9 C 3.436534 4.515860 3.101513 2.433376 4.044959 10 H 4.515858 5.595164 4.118592 3.356209 5.003987 11 C 3.092492 4.097372 3.047759 2.414760 4.074116 12 H 4.023794 4.964493 4.076851 3.410102 5.089091 13 H 2.428719 3.332722 2.414777 1.907245 3.397105 14 C 3.101494 4.118535 2.621166 2.270585 3.397202 15 H 4.044958 5.003935 3.397267 3.025859 3.963884 16 H 2.433289 3.356065 2.270523 2.376201 3.025725 6 7 8 9 10 6 C 0.000000 7 H 1.058759 0.000000 8 H 1.074890 1.808033 0.000000 9 C 3.092464 2.428616 4.023787 0.000000 10 H 4.097300 3.332557 4.964429 1.079478 0.000000 11 C 2.634775 2.307979 3.392492 1.384563 2.092763 12 H 3.392426 3.045559 3.932195 2.126008 2.387754 13 H 2.308050 2.430168 3.045706 2.153653 3.020616 14 C 3.047773 2.414765 4.076857 1.385566 2.094637 15 H 4.074116 3.397064 5.089064 2.125888 2.387962 16 H 2.414751 1.907256 3.410068 2.151349 3.015135 11 12 13 14 15 11 C 0.000000 12 H 1.074889 0.000000 13 H 1.058759 1.808029 0.000000 14 C 2.494674 3.421696 2.877101 0.000000 15 H 3.419835 4.251849 3.870746 1.074944 0.000000 16 H 2.881802 3.873138 3.022599 1.058663 1.806373 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.718263 -0.007216 0.004387 2 1 0 2.797502 -0.022080 0.021526 3 6 0 1.118509 1.041341 0.683090 4 1 0 0.185099 0.947104 1.173640 5 1 0 1.720489 1.879594 0.983852 6 6 0 1.114310 -1.033030 -0.702686 7 1 0 0.186414 -0.923424 -1.200647 8 1 0 1.700600 -1.888017 -0.986675 9 6 0 -1.718259 -0.007204 -0.004428 10 1 0 -2.797495 -0.022130 -0.021710 11 6 0 -1.114338 -1.032989 0.702721 12 1 0 -1.700619 -1.888012 0.986613 13 1 0 -0.186472 -0.923400 1.200743 14 6 0 -1.118485 1.041376 -0.683061 15 1 0 -1.720473 1.879585 -0.983928 16 1 0 -0.185051 0.947112 -1.173554 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9489770 2.6454128 2.2178817 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.5770442455 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\d)\chairguesspartdTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 -0.000100 0.000002 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723862. 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) = -231.504014971 A.U. after 13 cycles NFock= 13 Conv=0.74D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001650178 -0.000314119 0.002516962 2 1 -0.000058408 -0.000293963 0.000081746 3 6 0.000721766 0.002562028 -0.000766561 4 1 -0.002077009 -0.002662287 -0.000558941 5 1 0.000114829 0.000389901 0.000313808 6 6 -0.000059200 -0.000924134 -0.004737227 7 1 -0.002132043 0.002306090 0.000163767 8 1 0.000523182 -0.001064541 0.000505296 9 6 -0.001653547 -0.000309015 -0.002531084 10 1 0.000058190 -0.000294279 -0.000085737 11 6 0.000056043 -0.000919206 0.004748267 12 1 -0.000524120 -0.001064939 -0.000508006 13 1 0.002132365 0.002301750 -0.000164259 14 6 -0.000717028 0.002565969 0.000778952 15 1 -0.000114466 0.000388064 -0.000316093 16 1 0.002079270 -0.002667318 0.000559107 ------------------------------------------------------------------- Cartesian Forces: Max 0.004748267 RMS 0.001631340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002138638 RMS 0.001027431 Search for a saddle point. Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.11845 -0.00093 0.01318 0.01383 0.01617 Eigenvalues --- 0.01798 0.01819 0.01861 0.02064 0.02133 Eigenvalues --- 0.02482 0.02863 0.03230 0.03453 0.06669 Eigenvalues --- 0.07018 0.13786 0.15038 0.15584 0.15742 Eigenvalues --- 0.15829 0.15985 0.16000 0.16002 0.17369 Eigenvalues --- 0.17456 0.20349 0.22535 0.35010 0.36103 Eigenvalues --- 0.36233 0.36237 0.36243 0.36246 0.36258 Eigenvalues --- 0.36298 0.37656 0.37751 0.44361 0.45787 Eigenvalues --- 0.46402 0.48565 Eigenvectors required to have negative eigenvalues: R6 R10 D9 D25 D23 1 -0.52854 0.51119 -0.23669 -0.23667 0.23558 D12 D10 D26 D24 D13 1 0.23556 -0.12366 -0.12364 0.12287 0.12285 RFO step: Lambda0=5.622301581D-06 Lambda=-2.91620084D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.632 Iteration 1 RMS(Cart)= 0.08376892 RMS(Int)= 0.00486172 Iteration 2 RMS(Cart)= 0.00727053 RMS(Int)= 0.00177949 Iteration 3 RMS(Cart)= 0.00002385 RMS(Int)= 0.00177939 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00177939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03992 -0.00006 0.00000 -0.00079 -0.00079 2.03913 R2 2.61835 -0.00092 0.00000 -0.01033 -0.01004 2.60831 R3 2.61644 -0.00186 0.00000 -0.00194 -0.00244 2.61400 R4 2.00059 0.00130 0.00000 -0.00031 -0.00024 2.00035 R5 2.03135 -0.00033 0.00000 -0.00223 -0.00223 2.02912 R6 4.95329 -0.00011 0.00000 0.21249 0.21381 5.16710 R7 3.60417 0.00138 0.00000 0.03872 0.03873 3.64290 R8 2.00076 0.00214 0.00000 0.00046 0.00007 2.00083 R9 2.03125 -0.00043 0.00000 -0.00267 -0.00267 2.02858 R10 4.97900 -0.00090 0.00000 0.17762 0.17675 5.15576 R11 3.60419 0.00138 0.00000 0.03874 0.03874 3.64293 R12 2.03992 -0.00006 0.00000 -0.00079 -0.00079 2.03913 R13 2.61644 -0.00187 0.00000 -0.00196 -0.00246 2.61398 R14 2.61834 -0.00091 0.00000 -0.01030 -0.01001 2.60833 R15 2.03124 -0.00043 0.00000 -0.00266 -0.00266 2.02858 R16 2.00076 0.00214 0.00000 0.00046 0.00006 2.00083 R17 2.03135 -0.00033 0.00000 -0.00223 -0.00223 2.02912 R18 2.00058 0.00130 0.00000 -0.00030 -0.00023 2.00035 A1 2.02128 0.00046 0.00000 -0.00684 -0.00568 2.01560 A2 2.01974 0.00087 0.00000 -0.00605 -0.00491 2.01483 A3 2.24212 -0.00133 0.00000 0.01308 0.01058 2.25270 A4 2.14272 0.00091 0.00000 0.02728 0.02436 2.16708 A5 2.07691 -0.00104 0.00000 -0.00080 -0.00361 2.07330 A6 2.01919 0.00026 0.00000 0.01224 0.00955 2.02874 A7 1.83968 -0.00100 0.00000 -0.02988 -0.02881 1.81087 A8 2.14811 0.00103 0.00000 0.00765 0.00439 2.15250 A9 2.07867 -0.00105 0.00000 -0.00839 -0.00684 2.07183 A10 2.02207 -0.00014 0.00000 0.00503 0.00682 2.02889 A11 1.83956 -0.00142 0.00000 -0.03481 -0.03749 1.80207 A12 2.01974 0.00087 0.00000 -0.00606 -0.00492 2.01482 A13 2.02128 0.00046 0.00000 -0.00683 -0.00567 2.01561 A14 2.24212 -0.00133 0.00000 0.01307 0.01057 2.25270 A15 2.07866 -0.00105 0.00000 -0.00837 -0.00682 2.07184 A16 2.14816 0.00102 0.00000 0.00755 0.00429 2.15244 A17 2.02206 -0.00014 0.00000 0.00504 0.00684 2.02890 A18 1.83958 -0.00142 0.00000 -0.03482 -0.03751 1.80208 A19 2.07692 -0.00104 0.00000 -0.00080 -0.00362 2.07330 A20 2.14267 0.00092 0.00000 0.02738 0.02444 2.16711 A21 2.01920 0.00026 0.00000 0.01224 0.00953 2.02873 A22 1.83966 -0.00100 0.00000 -0.02984 -0.02877 1.81089 D1 -2.57147 -0.00079 0.00000 -0.16684 -0.16845 -2.73992 D2 0.24075 -0.00028 0.00000 -0.02523 -0.02556 0.21519 D3 0.58038 -0.00155 0.00000 -0.18968 -0.19099 0.38939 D4 -2.89059 -0.00104 0.00000 -0.04807 -0.04811 -2.93869 D5 -2.60351 0.00005 0.00000 -0.06218 -0.06376 -2.66727 D6 0.24779 -0.00069 0.00000 -0.04372 -0.04409 0.20369 D7 0.52784 0.00080 0.00000 -0.03936 -0.04123 0.48661 D8 -2.90405 0.00006 0.00000 -0.02090 -0.02156 -2.92562 D9 0.19877 -0.00123 0.00000 0.09693 0.09841 0.29718 D10 -2.62349 -0.00149 0.00000 -0.03796 -0.03877 -2.66226 D11 -2.13039 -0.00096 0.00000 -0.18979 -0.18425 -2.31464 D12 0.18640 0.00040 0.00000 0.14981 0.15043 0.33683 D13 -2.67356 0.00126 0.00000 0.13399 0.13331 -2.54025 D14 -2.13052 -0.00095 0.00000 -0.18956 -0.18402 -2.31454 D15 0.24780 -0.00069 0.00000 -0.04379 -0.04416 0.20364 D16 -2.60361 0.00005 0.00000 -0.06198 -0.06356 -2.66717 D17 -2.90402 0.00006 0.00000 -0.02098 -0.02165 -2.92567 D18 0.52775 0.00080 0.00000 -0.03917 -0.04104 0.48671 D19 0.24073 -0.00028 0.00000 -0.02515 -0.02548 0.21525 D20 -2.57136 -0.00079 0.00000 -0.16702 -0.16863 -2.73999 D21 -2.89062 -0.00104 0.00000 -0.04797 -0.04801 -2.93863 D22 0.58047 -0.00155 0.00000 -0.18985 -0.19116 0.38931 D23 0.18638 0.00040 0.00000 0.14981 0.15043 0.33681 D24 -2.67369 0.00127 0.00000 0.13425 0.13356 -2.54013 D25 0.19877 -0.00123 0.00000 0.09691 0.09840 0.29717 D26 -2.62336 -0.00150 0.00000 -0.03823 -0.03903 -2.66239 Item Value Threshold Converged? Maximum Force 0.002139 0.000450 NO RMS Force 0.001027 0.000300 NO Maximum Displacement 0.174336 0.001800 NO RMS Displacement 0.084602 0.001200 NO Predicted change in Energy=-1.834007D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.746840 -0.013329 0.011826 2 1 0 2.824335 -0.052979 0.054281 3 6 0 1.145711 -0.997908 -0.746040 4 1 0 0.180715 -0.913537 -1.172857 5 1 0 1.735838 -1.835044 -1.068415 6 6 0 1.162291 1.025181 0.714131 7 1 0 0.182858 0.978607 1.113619 8 1 0 1.788801 1.814529 1.083959 9 6 0 -1.746842 -0.013487 -0.011857 10 1 0 -2.824327 -0.053277 -0.054426 11 6 0 -1.162373 1.025155 -0.714016 12 1 0 -1.788953 1.814424 -1.083891 13 1 0 -0.182923 0.978661 -1.113465 14 6 0 -1.145641 -0.998051 0.745994 15 1 0 -1.735671 -1.835323 1.068195 16 1 0 -0.180674 -0.913633 1.172869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079059 0.000000 3 C 1.380258 2.085949 0.000000 4 H 2.160230 3.038939 1.058540 0.000000 5 H 2.117944 2.370870 1.073766 1.810660 0.000000 6 C 1.383269 2.088114 2.495047 2.877993 3.418671 7 H 2.154976 3.027171 2.879588 2.967859 3.884540 8 H 2.119503 2.370686 3.416469 3.888638 4.237322 9 C 3.493762 4.571825 3.142446 2.423528 4.069821 10 H 4.571821 5.649707 4.139065 3.319822 4.999797 11 C 3.173140 4.200773 3.069374 2.402696 4.087293 12 H 4.128330 5.105395 4.078677 3.365900 5.073757 13 H 2.444240 3.386962 2.409791 1.927738 3.405966 14 C 3.142471 4.139122 2.734312 2.334171 3.506503 15 H 4.069823 4.999842 3.506433 3.089424 4.076331 16 H 2.423608 3.319945 2.334226 2.373401 3.089559 6 7 8 9 10 6 C 0.000000 7 H 1.058796 0.000000 8 H 1.073479 1.810717 0.000000 9 C 3.173160 2.444318 4.128344 0.000000 10 H 4.200818 3.387075 5.105445 1.079060 0.000000 11 C 2.728308 2.269816 3.544750 1.383260 2.088101 12 H 3.544803 3.068498 4.183288 2.119503 2.370676 13 H 2.269773 2.256922 3.068394 2.154934 3.027123 14 C 3.069370 2.409820 4.078697 1.380270 2.085966 15 H 4.087301 3.406027 5.073812 2.117952 2.370893 16 H 2.402705 1.927754 3.365947 2.160259 3.038974 11 12 13 14 15 11 C 0.000000 12 H 1.073479 0.000000 13 H 1.058793 1.810720 0.000000 14 C 2.495049 3.416481 2.879549 0.000000 15 H 3.418666 4.237330 3.884478 1.073766 0.000000 16 H 2.878014 3.888679 2.967845 1.058542 1.810659 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.746880 0.016628 -0.002163 2 1 0 2.824591 0.056330 -0.038660 3 6 0 1.141520 1.001208 0.752326 4 1 0 0.174182 0.916808 1.173802 5 1 0 1.729813 1.838387 1.077925 6 6 0 1.166275 -1.021940 -0.707647 7 1 0 0.189065 -0.975431 -1.112547 8 1 0 1.794860 -1.811272 -1.073971 9 6 0 -1.746880 0.016614 0.002197 10 1 0 -2.824586 0.056352 0.038804 11 6 0 -1.166252 -1.021970 0.707621 12 1 0 -1.794830 -1.811255 1.074058 13 1 0 -0.189029 -0.975411 1.112479 14 6 0 -1.141545 1.001176 -0.752359 15 1 0 -1.729825 1.838405 -1.077853 16 1 0 -0.174227 0.916788 -1.173887 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9685198 2.5088255 2.1777053 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.2693832199 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\d)\chairguesspartdTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.003835 -0.000007 Ang= 0.44 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723832. 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. DSYEVD-2 returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 3574888 trying DSYEV. SCF Done: E(RHF) = -231.503892570 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002926837 0.003858082 -0.002171993 2 1 -0.000058465 0.000722451 -0.000800360 3 6 -0.003269142 -0.003964952 0.006259422 4 1 -0.001340114 -0.001428759 -0.000790470 5 1 0.000602561 0.000750375 -0.001281584 6 6 0.000871615 -0.004136127 0.003440779 7 1 -0.001446909 0.003481833 0.000369380 8 1 -0.000025248 0.000717594 -0.000240689 9 6 -0.002928308 0.003849033 0.002189902 10 1 0.000058222 0.000720822 0.000803726 11 6 -0.000865039 -0.004141166 -0.003453545 12 1 0.000025785 0.000719577 0.000243623 13 1 0.001448190 0.003488454 -0.000369098 14 6 0.003264803 -0.003964745 -0.006274756 15 1 -0.000604115 0.000752283 0.001284811 16 1 0.001339325 -0.001424754 0.000790853 ------------------------------------------------------------------- Cartesian Forces: Max 0.006274756 RMS 0.002472886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002649863 RMS 0.001222700 Search for a saddle point. Step number 6 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.11669 -0.00158 0.01260 0.01461 0.01720 Eigenvalues --- 0.01737 0.01848 0.01917 0.02051 0.02133 Eigenvalues --- 0.02861 0.03268 0.03347 0.03611 0.06847 Eigenvalues --- 0.07145 0.13849 0.14701 0.15727 0.15858 Eigenvalues --- 0.15894 0.15977 0.16000 0.16004 0.17336 Eigenvalues --- 0.17485 0.20072 0.22452 0.35020 0.36226 Eigenvalues --- 0.36233 0.36243 0.36246 0.36258 0.36302 Eigenvalues --- 0.36611 0.37479 0.37831 0.44151 0.45867 Eigenvalues --- 0.46484 0.48567 Eigenvectors required to have negative eigenvalues: R6 R10 D9 D25 D23 1 -0.51618 0.51116 -0.23657 -0.23656 0.23442 D12 A11 A18 D10 D26 1 0.23440 -0.12842 -0.12842 -0.12550 -0.12549 RFO step: Lambda0=4.791152286D-06 Lambda=-3.07635986D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.718 Iteration 1 RMS(Cart)= 0.08852914 RMS(Int)= 0.00521023 Iteration 2 RMS(Cart)= 0.00743225 RMS(Int)= 0.00180139 Iteration 3 RMS(Cart)= 0.00002798 RMS(Int)= 0.00180124 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00180124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03913 -0.00012 0.00000 -0.00081 -0.00081 2.03831 R2 2.60831 0.00219 0.00000 0.00289 0.00236 2.61067 R3 2.61400 -0.00011 0.00000 -0.00497 -0.00465 2.60935 R4 2.00035 0.00206 0.00000 0.00103 0.00069 2.00104 R5 2.02912 0.00013 0.00000 -0.00154 -0.00154 2.02758 R6 5.16710 -0.00210 0.00000 0.17034 0.16936 5.33646 R7 3.64290 0.00165 0.00000 0.04896 0.04899 3.69188 R8 2.00083 0.00058 0.00000 0.00026 0.00032 2.00116 R9 2.02858 0.00043 0.00000 -0.00097 -0.00097 2.02761 R10 5.15576 0.00052 0.00000 0.21051 0.21187 5.36762 R11 3.64293 0.00165 0.00000 0.04899 0.04902 3.69194 R12 2.03913 -0.00012 0.00000 -0.00081 -0.00081 2.03831 R13 2.61398 -0.00010 0.00000 -0.00495 -0.00463 2.60935 R14 2.60833 0.00218 0.00000 0.00287 0.00235 2.61068 R15 2.02858 0.00043 0.00000 -0.00097 -0.00097 2.02761 R16 2.00083 0.00058 0.00000 0.00026 0.00032 2.00115 R17 2.02912 0.00013 0.00000 -0.00154 -0.00154 2.02758 R18 2.00035 0.00206 0.00000 0.00103 0.00069 2.00104 A1 2.01560 0.00063 0.00000 -0.00647 -0.00517 2.01043 A2 2.01483 0.00039 0.00000 -0.00706 -0.00574 2.00909 A3 2.25270 -0.00101 0.00000 0.01369 0.01096 2.26366 A4 2.16708 0.00022 0.00000 0.00645 0.00268 2.16976 A5 2.07330 -0.00018 0.00000 -0.00780 -0.00594 2.06736 A6 2.02874 -0.00032 0.00000 0.00235 0.00438 2.03312 A7 1.81087 -0.00124 0.00000 -0.04040 -0.04307 1.76780 A8 2.15250 0.00076 0.00000 0.02507 0.02239 2.17489 A9 2.07183 -0.00031 0.00000 -0.00322 -0.00528 2.06655 A10 2.02889 -0.00017 0.00000 0.00662 0.00464 2.03353 A11 1.80207 -0.00067 0.00000 -0.03891 -0.03753 1.76454 A12 2.01482 0.00039 0.00000 -0.00704 -0.00572 2.00910 A13 2.01561 0.00063 0.00000 -0.00649 -0.00518 2.01043 A14 2.25270 -0.00101 0.00000 0.01369 0.01096 2.26365 A15 2.07184 -0.00031 0.00000 -0.00321 -0.00527 2.06657 A16 2.15244 0.00076 0.00000 0.02509 0.02240 2.17484 A17 2.02890 -0.00018 0.00000 0.00663 0.00464 2.03354 A18 1.80208 -0.00068 0.00000 -0.03890 -0.03753 1.76455 A19 2.07330 -0.00018 0.00000 -0.00780 -0.00594 2.06736 A20 2.16711 0.00021 0.00000 0.00644 0.00266 2.16977 A21 2.02873 -0.00032 0.00000 0.00235 0.00439 2.03312 A22 1.81089 -0.00124 0.00000 -0.04039 -0.04307 1.76782 D1 -2.73992 0.00127 0.00000 -0.07047 -0.07204 -2.81196 D2 0.21519 -0.00063 0.00000 -0.06376 -0.06416 0.15103 D3 0.38939 0.00229 0.00000 -0.05374 -0.05558 0.33381 D4 -2.93869 0.00040 0.00000 -0.04703 -0.04770 -2.98639 D5 -2.66727 -0.00126 0.00000 -0.16352 -0.16516 -2.83243 D6 0.20369 -0.00007 0.00000 -0.03671 -0.03705 0.16664 D7 0.48661 -0.00228 0.00000 -0.18025 -0.18161 0.30500 D8 -2.92562 -0.00109 0.00000 -0.05344 -0.05351 -2.97912 D9 0.29718 0.00081 0.00000 0.15746 0.15785 0.45502 D10 -2.66226 0.00265 0.00000 0.15191 0.15111 -2.51115 D11 -2.31464 -0.00048 0.00000 -0.18013 -0.17431 -2.48896 D12 0.33683 -0.00120 0.00000 0.09934 0.10067 0.43750 D13 -2.54025 -0.00234 0.00000 -0.02310 -0.02375 -2.56401 D14 -2.31454 -0.00049 0.00000 -0.18015 -0.17434 -2.48888 D15 0.20364 -0.00007 0.00000 -0.03670 -0.03704 0.16660 D16 -2.66717 -0.00126 0.00000 -0.16358 -0.16521 -2.83238 D17 -2.92567 -0.00109 0.00000 -0.05346 -0.05353 -2.97920 D18 0.48671 -0.00229 0.00000 -0.18034 -0.18171 0.30500 D19 0.21525 -0.00063 0.00000 -0.06380 -0.06420 0.15105 D20 -2.73999 0.00127 0.00000 -0.07048 -0.07206 -2.81205 D21 -2.93863 0.00040 0.00000 -0.04703 -0.04770 -2.98633 D22 0.38931 0.00230 0.00000 -0.05372 -0.05556 0.33376 D23 0.33681 -0.00120 0.00000 0.09940 0.10074 0.43755 D24 -2.54013 -0.00234 0.00000 -0.02311 -0.02376 -2.56388 D25 0.29717 0.00080 0.00000 0.15750 0.15789 0.45506 D26 -2.66239 0.00265 0.00000 0.15198 0.15117 -2.51122 Item Value Threshold Converged? Maximum Force 0.002650 0.000450 NO RMS Force 0.001223 0.000300 NO Maximum Displacement 0.225288 0.001800 NO RMS Displacement 0.090152 0.001200 NO Predicted change in Energy=-2.027845D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.771892 0.003156 0.006477 2 1 0 2.850445 0.013549 -0.000921 3 6 0 1.188109 -0.984602 -0.763003 4 1 0 0.182708 -0.966842 -1.094861 5 1 0 1.818918 -1.741581 -1.187602 6 6 0 1.181820 0.976972 0.787580 7 1 0 0.177243 0.953122 1.121745 8 1 0 1.803311 1.751774 1.193390 9 6 0 -1.771902 0.002996 -0.006487 10 1 0 -2.850457 0.013243 0.000839 11 6 0 -1.181897 0.976936 -0.787490 12 1 0 -1.803449 1.751669 -1.193336 13 1 0 -0.177300 0.953177 -1.121595 14 6 0 -1.188038 -0.984760 0.762942 15 1 0 -1.818776 -1.741872 1.187412 16 1 0 -0.182641 -0.966948 1.094815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078628 0.000000 3 C 1.381509 2.083371 0.000000 4 H 2.163180 3.045438 1.058903 0.000000 5 H 2.114744 2.356426 1.072951 1.812735 0.000000 6 C 1.380806 2.081881 2.500424 2.884480 3.420200 7 H 2.165448 3.047816 2.885983 2.932514 3.910193 8 H 2.113626 2.354632 3.419605 3.905550 4.227635 9 C 3.543817 4.622362 3.210814 2.438369 4.163240 10 H 4.622363 5.700902 4.229558 3.370640 5.127852 11 C 3.209906 4.219785 3.076549 2.394764 4.068823 12 H 4.156912 5.108977 4.076982 3.368207 5.032334 13 H 2.444265 3.362447 2.397480 1.953661 3.354246 14 C 3.210826 4.229593 2.823930 2.308831 3.663221 15 H 4.163247 5.127891 3.663186 3.132951 4.344365 16 H 2.438398 3.370701 2.308843 2.219946 3.133005 6 7 8 9 10 6 C 0.000000 7 H 1.058966 0.000000 8 H 1.072964 1.813029 0.000000 9 C 3.209929 2.444343 4.156931 0.000000 10 H 4.219833 3.362554 5.109033 1.078629 0.000000 11 C 2.840423 2.343717 3.665478 1.380808 2.081888 12 H 3.665517 3.149670 4.324949 2.113638 2.354656 13 H 2.343655 2.271184 3.149561 2.165425 3.047803 14 C 3.076561 2.397524 4.077018 1.381513 2.083374 15 H 4.068852 3.354311 5.032406 2.114748 2.356428 16 H 2.394781 1.953692 3.368260 2.163194 3.045455 11 12 13 14 15 11 C 0.000000 12 H 1.072964 0.000000 13 H 1.058964 1.813036 0.000000 14 C 2.500425 3.419620 2.885943 0.000000 15 H 3.420200 4.227651 3.910146 1.072951 0.000000 16 H 2.884488 3.905578 2.932470 1.058905 1.812738 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.771904 -0.003858 0.003013 2 1 0 2.850402 -0.014194 0.016187 3 6 0 1.183956 0.983899 0.769317 4 1 0 0.176794 0.966099 1.095787 5 1 0 1.812444 1.740928 1.197259 6 6 0 1.186074 -0.977735 -0.781202 7 1 0 0.183300 -0.953950 -1.120743 8 1 0 1.809770 -1.752519 -1.183648 9 6 0 -1.771909 -0.003882 -0.003003 10 1 0 -2.850409 -0.014186 -0.016105 11 6 0 -1.186045 -0.977761 0.781187 12 1 0 -1.809721 -1.752512 1.183728 13 1 0 -0.183253 -0.953937 1.120666 14 6 0 -1.183984 0.983875 -0.769332 15 1 0 -1.812479 1.740938 -1.197203 16 1 0 -0.176823 0.966103 -1.095815 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9688424 2.3838214 2.1534856 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9643254424 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\d)\chairguesspartdTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000001 -0.003123 -0.000001 Ang= -0.36 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723664. 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) = -231.504370211 A.U. after 13 cycles NFock= 13 Conv=0.69D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003207596 -0.000951461 0.000867836 2 1 -0.000294147 -0.000195074 0.000024905 3 6 -0.001445914 0.001367305 -0.000265510 4 1 -0.000778350 -0.002531194 -0.000537314 5 1 0.000036781 -0.000729758 -0.000024297 6 6 -0.002545726 0.001080176 -0.003511909 7 1 -0.001186665 0.001922771 0.000268412 8 1 0.000205465 0.000037268 0.000995804 9 6 -0.003206454 -0.000954613 -0.000863931 10 1 0.000294499 -0.000193670 -0.000023680 11 6 0.002546825 0.001072528 0.003509210 12 1 -0.000204931 0.000038503 -0.000992791 13 1 0.001186380 0.001927227 -0.000269538 14 6 0.001444416 0.001366484 0.000258286 15 1 -0.000036765 -0.000728058 0.000026011 16 1 0.000776991 -0.002528435 0.000538505 ------------------------------------------------------------------- Cartesian Forces: Max 0.003511909 RMS 0.001444891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002318506 RMS 0.000821035 Search for a saddle point. Step number 7 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.11388 0.00098 0.01278 0.01481 0.01718 Eigenvalues --- 0.01740 0.01821 0.01940 0.02041 0.02132 Eigenvalues --- 0.02853 0.03296 0.03423 0.04086 0.06779 Eigenvalues --- 0.07508 0.13777 0.14097 0.15846 0.15934 Eigenvalues --- 0.15936 0.15972 0.16000 0.16005 0.17327 Eigenvalues --- 0.17440 0.19808 0.22368 0.35106 0.36212 Eigenvalues --- 0.36233 0.36243 0.36246 0.36258 0.36311 Eigenvalues --- 0.37029 0.37285 0.37901 0.44046 0.45843 Eigenvalues --- 0.46567 0.48576 Eigenvectors required to have negative eigenvalues: R6 R10 D9 D25 D23 1 -0.51593 0.49926 -0.23279 -0.23278 0.23220 D12 A18 A11 A7 A22 1 0.23219 -0.13909 -0.13909 0.13842 0.13840 RFO step: Lambda0=7.773604978D-08 Lambda=-5.92710540D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04004003 RMS(Int)= 0.00090592 Iteration 2 RMS(Cart)= 0.00116629 RMS(Int)= 0.00031915 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00031915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03831 -0.00030 0.00000 -0.00051 -0.00051 2.03780 R2 2.61067 0.00113 0.00000 0.00439 0.00427 2.61494 R3 2.60935 0.00156 0.00000 0.00575 0.00573 2.61508 R4 2.00104 0.00065 0.00000 0.00171 0.00167 2.00271 R5 2.02758 0.00055 0.00000 0.00163 0.00163 2.02921 R6 5.33646 -0.00100 0.00000 -0.10212 -0.10223 5.23422 R7 3.69188 0.00156 0.00000 -0.00081 -0.00073 3.69116 R8 2.00116 0.00142 0.00000 0.00188 0.00189 2.00305 R9 2.02761 0.00052 0.00000 0.00163 0.00163 2.02924 R10 5.36762 -0.00232 0.00000 -0.11853 -0.11836 5.24927 R11 3.69194 0.00156 0.00000 -0.00083 -0.00074 3.69120 R12 2.03831 -0.00030 0.00000 -0.00051 -0.00051 2.03780 R13 2.60935 0.00156 0.00000 0.00575 0.00573 2.61508 R14 2.61068 0.00113 0.00000 0.00438 0.00426 2.61494 R15 2.02761 0.00052 0.00000 0.00163 0.00163 2.02923 R16 2.00115 0.00142 0.00000 0.00189 0.00189 2.00305 R17 2.02758 0.00055 0.00000 0.00163 0.00163 2.02921 R18 2.00104 0.00065 0.00000 0.00171 0.00166 2.00270 A1 2.01043 0.00057 0.00000 0.00299 0.00327 2.01370 A2 2.00909 0.00085 0.00000 0.00401 0.00429 2.01338 A3 2.26366 -0.00142 0.00000 -0.00699 -0.00755 2.25611 A4 2.16976 0.00034 0.00000 0.00104 0.00036 2.17011 A5 2.06736 0.00004 0.00000 0.00204 0.00223 2.06959 A6 2.03312 -0.00034 0.00000 -0.00710 -0.00689 2.02623 A7 1.76780 -0.00066 0.00000 0.01156 0.01122 1.77903 A8 2.17489 0.00025 0.00000 -0.00361 -0.00429 2.17059 A9 2.06655 0.00018 0.00000 0.00318 0.00273 2.06928 A10 2.03353 -0.00053 0.00000 -0.00680 -0.00723 2.02630 A11 1.76454 -0.00089 0.00000 0.01085 0.01105 1.77558 A12 2.00910 0.00085 0.00000 0.00401 0.00429 2.01338 A13 2.01043 0.00057 0.00000 0.00299 0.00327 2.01370 A14 2.26365 -0.00142 0.00000 -0.00699 -0.00755 2.25610 A15 2.06657 0.00018 0.00000 0.00316 0.00272 2.06929 A16 2.17484 0.00026 0.00000 -0.00357 -0.00425 2.17060 A17 2.03354 -0.00053 0.00000 -0.00681 -0.00724 2.02631 A18 1.76455 -0.00090 0.00000 0.01086 0.01105 1.77560 A19 2.06736 0.00005 0.00000 0.00204 0.00223 2.06959 A20 2.16977 0.00034 0.00000 0.00101 0.00033 2.17010 A21 2.03312 -0.00034 0.00000 -0.00710 -0.00689 2.02623 A22 1.76782 -0.00066 0.00000 0.01154 0.01121 1.77903 D1 -2.81196 -0.00032 0.00000 0.04792 0.04771 -2.76425 D2 0.15103 -0.00005 0.00000 0.01969 0.01966 0.17069 D3 0.33381 -0.00067 0.00000 0.04497 0.04472 0.37853 D4 -2.98639 -0.00039 0.00000 0.01674 0.01668 -2.96971 D5 -2.83243 0.00037 0.00000 0.06870 0.06849 -2.76394 D6 0.16664 -0.00049 0.00000 0.00587 0.00583 0.17247 D7 0.30500 0.00071 0.00000 0.07165 0.07147 0.37646 D8 -2.97912 -0.00015 0.00000 0.00881 0.00881 -2.97031 D9 0.45502 -0.00091 0.00000 -0.07186 -0.07163 0.38340 D10 -2.51115 -0.00121 0.00000 -0.04497 -0.04504 -2.55619 D11 -2.48896 -0.00066 0.00000 0.08241 0.08337 -2.40559 D12 0.43750 0.00001 0.00000 -0.05864 -0.05827 0.37924 D13 -2.56401 0.00080 0.00000 0.00238 0.00227 -2.56174 D14 -2.48888 -0.00066 0.00000 0.08231 0.08326 -2.40562 D15 0.16660 -0.00049 0.00000 0.00593 0.00589 0.17249 D16 -2.83238 0.00037 0.00000 0.06861 0.06839 -2.76399 D17 -2.97920 -0.00014 0.00000 0.00892 0.00892 -2.97028 D18 0.30500 0.00071 0.00000 0.07160 0.07142 0.37642 D19 0.15105 -0.00005 0.00000 0.01964 0.01960 0.17065 D20 -2.81205 -0.00032 0.00000 0.04806 0.04785 -2.76420 D21 -2.98633 -0.00039 0.00000 0.01664 0.01658 -2.96976 D22 0.33376 -0.00066 0.00000 0.04506 0.04482 0.37858 D23 0.43755 0.00001 0.00000 -0.05867 -0.05830 0.37925 D24 -2.56388 0.00079 0.00000 0.00220 0.00208 -2.56180 D25 0.45506 -0.00091 0.00000 -0.07190 -0.07167 0.38339 D26 -2.51122 -0.00121 0.00000 -0.04482 -0.04489 -2.55611 Item Value Threshold Converged? Maximum Force 0.002319 0.000450 NO RMS Force 0.000821 0.000300 NO Maximum Displacement 0.105515 0.001800 NO RMS Displacement 0.039508 0.001200 NO Predicted change in Energy=-3.249932D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.759554 0.000617 0.006089 2 1 0 2.837907 -0.000002 0.008711 3 6 0 1.167768 -0.999878 -0.744654 4 1 0 0.177476 -0.959350 -1.119920 5 1 0 1.787726 -1.786563 -1.131766 6 6 0 1.165645 1.001231 0.755125 7 1 0 0.173539 0.962048 1.126231 8 1 0 1.784910 1.787411 1.144397 9 6 0 -1.759559 0.000445 -0.006098 10 1 0 -2.837912 -0.000250 -0.008666 11 6 0 -1.165750 1.001162 -0.755081 12 1 0 -1.785078 1.787346 -1.144242 13 1 0 -0.173644 0.962098 -1.126200 14 6 0 -1.167668 -1.000063 0.744540 15 1 0 -1.787558 -1.786803 1.131648 16 1 0 -0.177373 -0.959460 1.119792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078356 0.000000 3 C 1.383769 2.087265 0.000000 4 H 2.166196 3.045005 1.059786 0.000000 5 H 2.118849 2.365453 1.073814 1.810340 0.000000 6 C 1.383839 2.087117 2.500756 2.887239 3.423322 7 H 2.166682 3.045201 2.887535 2.955838 3.906279 8 H 2.118731 2.365043 3.423209 3.905851 4.237241 9 C 3.519134 4.597489 3.180465 2.431853 4.128409 10 H 4.597489 5.675845 4.193615 3.353702 5.084171 11 C 3.184002 4.197020 3.074016 2.404364 4.078765 12 H 4.132805 5.088802 4.080146 3.375877 5.053505 13 H 2.437986 3.359032 2.407138 1.953276 3.376706 14 C 3.180455 4.193589 2.769830 2.299408 3.587960 15 H 4.128408 5.084149 3.587996 3.100902 4.231512 16 H 2.431824 3.353651 2.299392 2.267649 3.100844 6 7 8 9 10 6 C 0.000000 7 H 1.059967 0.000000 8 H 1.073825 1.810544 0.000000 9 C 3.183999 2.437974 4.132813 0.000000 10 H 4.197000 3.358995 5.088788 1.078356 0.000000 11 C 2.777791 2.309667 3.596192 1.383841 2.087124 12 H 3.596156 3.110039 4.240599 2.118734 2.365057 13 H 2.309677 2.279031 3.110094 2.166687 3.045213 14 C 3.074026 2.407157 4.080148 1.383766 2.087261 15 H 4.078763 3.376702 5.053483 2.118846 2.365444 16 H 2.404369 1.953298 3.375864 2.166185 3.044990 11 12 13 14 15 11 C 0.000000 12 H 1.073825 0.000000 13 H 1.059967 1.810547 0.000000 14 C 2.500753 3.423206 2.887530 0.000000 15 H 3.423322 4.237242 3.906284 1.073814 0.000000 16 H 2.887226 3.905830 2.955822 1.059786 1.810340 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.759565 0.000067 0.001856 2 1 0 2.837919 0.000738 0.004109 3 6 0 1.164342 1.000565 0.749874 4 1 0 0.172365 0.960004 1.120661 5 1 0 1.782506 1.787296 1.139752 6 6 0 1.169097 -1.000606 -0.749816 7 1 0 0.178677 -0.961488 -1.125406 8 1 0 1.790154 -1.786773 -1.136251 9 6 0 -1.759567 0.000069 -0.001868 10 1 0 -2.837921 0.000712 -0.004177 11 6 0 -1.169102 -1.000588 0.749833 12 1 0 -1.790146 -1.786786 1.136223 13 1 0 -0.178686 -0.961461 1.125433 14 6 0 -1.164336 1.000574 -0.749864 15 1 0 -1.782508 1.787268 -1.139804 16 1 0 -0.172354 0.960004 -1.120634 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9573664 2.4513789 2.1641992 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5027048892 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.03D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\d)\chairguesspartdTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000385 0.000004 Ang= 0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723724. 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) = -231.504752895 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000225599 0.000248180 0.000350481 2 1 -0.000108769 0.000016606 -0.000059893 3 6 -0.000735061 0.001527721 0.000504184 4 1 -0.000316545 -0.001663525 -0.000146977 5 1 0.000149834 -0.000182536 0.000287566 6 6 -0.000614807 -0.001768749 -0.001076988 7 1 -0.000469379 0.001712459 -0.000192462 8 1 0.000152408 0.000108456 -0.000181426 9 6 0.000225759 0.000251047 -0.000355929 10 1 0.000108796 0.000016868 0.000058308 11 6 0.000613562 -0.001767261 0.001083165 12 1 -0.000152821 0.000107363 0.000179626 13 1 0.000468513 0.001711915 0.000191230 14 6 0.000736071 0.001530732 -0.000497629 15 1 -0.000149221 -0.000184190 -0.000289376 16 1 0.000317260 -0.001665086 0.000146121 ------------------------------------------------------------------- Cartesian Forces: Max 0.001768749 RMS 0.000772997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001298157 RMS 0.000437570 Search for a saddle point. Step number 8 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11544 0.00094 0.01270 0.01480 0.01762 Eigenvalues --- 0.01810 0.01828 0.01965 0.02046 0.02132 Eigenvalues --- 0.02863 0.03275 0.03386 0.04075 0.06733 Eigenvalues --- 0.06932 0.13842 0.14463 0.15792 0.15892 Eigenvalues --- 0.15896 0.15972 0.16000 0.16005 0.17341 Eigenvalues --- 0.17446 0.19954 0.22395 0.35061 0.36220 Eigenvalues --- 0.36233 0.36243 0.36245 0.36258 0.36305 Eigenvalues --- 0.36836 0.37423 0.37879 0.44125 0.45840 Eigenvalues --- 0.46499 0.48564 Eigenvectors required to have negative eigenvalues: R6 R10 D9 D25 D23 1 0.52010 -0.50069 0.23627 0.23626 -0.23225 D12 A11 A18 A7 A22 1 -0.23223 0.13267 0.13266 -0.13073 -0.13071 RFO step: Lambda0=3.985201929D-07 Lambda=-3.47368211D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06097868 RMS(Int)= 0.00182402 Iteration 2 RMS(Cart)= 0.00239113 RMS(Int)= 0.00040916 Iteration 3 RMS(Cart)= 0.00000239 RMS(Int)= 0.00040915 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03780 -0.00011 0.00000 -0.00002 -0.00002 2.03777 R2 2.61494 -0.00070 0.00000 -0.00277 -0.00304 2.61190 R3 2.61508 -0.00115 0.00000 -0.00372 -0.00398 2.61110 R4 2.00271 0.00015 0.00000 0.00026 0.00011 2.00282 R5 2.02921 0.00012 0.00000 0.00083 0.00083 2.03004 R6 5.23422 -0.00100 0.00000 -0.14173 -0.14155 5.09267 R7 3.69116 0.00101 0.00000 0.01174 0.01198 3.70314 R8 2.00305 0.00030 0.00000 -0.00026 -0.00040 2.00265 R9 2.02924 0.00010 0.00000 0.00070 0.00070 2.02994 R10 5.24927 -0.00130 0.00000 -0.15777 -0.15756 5.09171 R11 3.69120 0.00101 0.00000 0.01162 0.01187 3.70307 R12 2.03780 -0.00011 0.00000 -0.00002 -0.00002 2.03777 R13 2.61508 -0.00115 0.00000 -0.00374 -0.00400 2.61108 R14 2.61494 -0.00070 0.00000 -0.00274 -0.00301 2.61193 R15 2.02923 0.00010 0.00000 0.00071 0.00071 2.02994 R16 2.00305 0.00030 0.00000 -0.00027 -0.00041 2.00264 R17 2.02921 0.00012 0.00000 0.00083 0.00083 2.03005 R18 2.00270 0.00015 0.00000 0.00027 0.00012 2.00283 A1 2.01370 -0.00001 0.00000 0.00169 0.00223 2.01593 A2 2.01338 0.00004 0.00000 0.00191 0.00245 2.01582 A3 2.25611 -0.00003 0.00000 -0.00359 -0.00468 2.25143 A4 2.17011 0.00037 0.00000 0.00083 -0.00003 2.17008 A5 2.06959 -0.00037 0.00000 -0.00259 -0.00233 2.06726 A6 2.02623 0.00005 0.00000 -0.00363 -0.00341 2.02281 A7 1.77903 -0.00069 0.00000 0.00775 0.00744 1.78647 A8 2.17059 0.00043 0.00000 0.00034 -0.00042 2.17017 A9 2.06928 -0.00035 0.00000 -0.00137 -0.00109 2.06820 A10 2.02630 -0.00003 0.00000 -0.00330 -0.00306 2.02324 A11 1.77558 -0.00071 0.00000 0.01118 0.01093 1.78651 A12 2.01338 0.00004 0.00000 0.00189 0.00243 2.01581 A13 2.01370 -0.00001 0.00000 0.00170 0.00224 2.01594 A14 2.25610 -0.00003 0.00000 -0.00358 -0.00467 2.25143 A15 2.06929 -0.00035 0.00000 -0.00136 -0.00109 2.06820 A16 2.17060 0.00043 0.00000 0.00027 -0.00050 2.17009 A17 2.02631 -0.00003 0.00000 -0.00330 -0.00306 2.02324 A18 1.77560 -0.00071 0.00000 0.01114 0.01089 1.78649 A19 2.06959 -0.00037 0.00000 -0.00258 -0.00232 2.06727 A20 2.17010 0.00037 0.00000 0.00092 0.00006 2.17016 A21 2.02623 0.00005 0.00000 -0.00364 -0.00342 2.02281 A22 1.77903 -0.00069 0.00000 0.00777 0.00746 1.78648 D1 -2.76425 -0.00015 0.00000 0.07982 0.07969 -2.68456 D2 0.17069 0.00012 0.00000 0.04750 0.04757 0.21825 D3 0.37853 -0.00024 0.00000 0.07532 0.07519 0.45372 D4 -2.96971 0.00003 0.00000 0.04300 0.04306 -2.92665 D5 -2.76394 -0.00021 0.00000 0.07445 0.07433 -2.68961 D6 0.17247 0.00008 0.00000 0.04827 0.04833 0.22081 D7 0.37646 -0.00012 0.00000 0.07895 0.07883 0.45530 D8 -2.97031 0.00018 0.00000 0.05277 0.05284 -2.91748 D9 0.38340 -0.00019 0.00000 -0.08673 -0.08632 0.29707 D10 -2.55619 -0.00041 0.00000 -0.05523 -0.05504 -2.61123 D11 -2.40559 -0.00002 0.00000 0.11935 0.12047 -2.28512 D12 0.37924 0.00017 0.00000 -0.08268 -0.08228 0.29696 D13 -2.56174 -0.00008 0.00000 -0.05727 -0.05709 -2.61883 D14 -2.40562 -0.00002 0.00000 0.11955 0.12067 -2.28495 D15 0.17249 0.00008 0.00000 0.04813 0.04820 0.22069 D16 -2.76399 -0.00021 0.00000 0.07476 0.07463 -2.68936 D17 -2.97028 0.00017 0.00000 0.05254 0.05261 -2.91767 D18 0.37642 -0.00011 0.00000 0.07916 0.07904 0.45546 D19 0.17065 0.00013 0.00000 0.04769 0.04775 0.21841 D20 -2.76420 -0.00015 0.00000 0.07950 0.07937 -2.68483 D21 -2.96976 0.00003 0.00000 0.04328 0.04334 -2.92642 D22 0.37858 -0.00024 0.00000 0.07509 0.07495 0.45353 D23 0.37925 0.00017 0.00000 -0.08271 -0.08230 0.29695 D24 -2.56180 -0.00008 0.00000 -0.05687 -0.05668 -2.61849 D25 0.38339 -0.00019 0.00000 -0.08667 -0.08627 0.29712 D26 -2.55611 -0.00041 0.00000 -0.05568 -0.05549 -2.61161 Item Value Threshold Converged? Maximum Force 0.001298 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.186798 0.001800 NO RMS Displacement 0.060004 0.001200 NO Predicted change in Energy=-2.018304D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.735645 -0.000086 0.006428 2 1 0 2.813986 0.001466 0.008304 3 6 0 1.143241 -1.020636 -0.713224 4 1 0 0.177700 -0.964189 -1.146607 5 1 0 1.756962 -1.839628 -1.039748 6 6 0 1.138118 1.020533 0.720916 7 1 0 0.169607 0.964297 1.147420 8 1 0 1.747124 1.843713 1.045548 9 6 0 -1.735648 -0.000207 -0.006443 10 1 0 -2.813989 0.001120 -0.008597 11 6 0 -1.138174 1.020560 -0.720741 12 1 0 -1.747300 1.843567 -1.045590 13 1 0 -0.169625 0.964402 -1.147160 14 6 0 -1.143194 -1.020713 0.713258 15 1 0 -1.756784 -1.839948 1.039423 16 1 0 -0.177683 -0.964263 1.146717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078344 0.000000 3 C 1.382159 2.087267 0.000000 4 H 2.164758 3.035838 1.059847 0.000000 5 H 2.116330 2.367560 1.074253 1.808834 0.000000 6 C 1.381735 2.086826 2.494624 2.889492 3.415175 7 H 2.164341 3.036012 2.889622 2.996946 3.894277 8 H 2.116482 2.368109 3.415032 3.892679 4.232677 9 C 3.471317 4.549658 3.135094 2.426960 4.080382 10 H 4.549659 5.628000 4.147306 3.343216 5.034404 11 C 3.135176 4.146038 3.061272 2.419115 4.082187 12 H 4.078811 5.030840 4.082811 3.405778 5.083878 13 H 2.427150 3.341299 2.419151 1.959617 3.403801 14 C 3.135124 4.147418 2.694927 2.281897 3.486339 15 H 4.080347 5.034476 3.486142 3.047607 4.082813 16 H 2.427081 3.343456 2.281973 2.320697 3.047909 6 7 8 9 10 6 C 0.000000 7 H 1.059755 0.000000 8 H 1.074198 1.808953 0.000000 9 C 3.135202 2.427276 4.078778 0.000000 10 H 4.146148 3.341546 5.030917 1.078344 0.000000 11 C 2.694417 2.281114 3.481710 1.381724 2.086806 12 H 3.481891 3.042522 4.072328 2.116474 2.368077 13 H 2.281020 2.319521 3.042217 2.164286 3.035934 14 C 3.061229 2.419134 4.082804 1.382174 2.087289 15 H 4.082187 3.403885 5.083972 2.116348 2.367606 16 H 2.419102 1.959580 3.405855 2.164818 3.035922 11 12 13 14 15 11 C 0.000000 12 H 1.074198 0.000000 13 H 1.059752 1.808951 0.000000 14 C 2.494629 3.415053 2.889580 0.000000 15 H 3.415166 4.232688 3.894175 1.074254 0.000000 16 H 2.889544 3.892790 2.996947 1.059851 1.808838 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.735658 0.000311 -0.001123 2 1 0 2.814000 -0.001199 0.000285 3 6 0 1.141025 1.020862 0.716687 4 1 0 0.174172 0.964392 1.147129 5 1 0 1.753717 1.839889 1.045050 6 6 0 1.140350 -1.020355 -0.717393 7 1 0 0.173140 -0.964172 -1.146846 8 1 0 1.750374 -1.843523 -1.040140 9 6 0 -1.735658 0.000297 0.001177 10 1 0 -2.814001 -0.001072 0.000046 11 6 0 -1.140323 -1.020422 0.717325 12 1 0 -1.750403 -1.843442 1.040346 13 1 0 -0.173079 -0.964212 1.146690 14 6 0 -1.141054 1.020801 -0.716752 15 1 0 -1.753680 1.840001 -1.044812 16 1 0 -0.174226 0.964375 -1.147267 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9651252 2.5578682 2.1912497 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.7692390485 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\d)\chairguesspartdTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000737 -0.000003 Ang= -0.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723862. 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) = -231.504839993 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000267932 -0.000123649 -0.000375469 2 1 0.000297177 -0.000078236 0.000047961 3 6 -0.000066460 -0.001060406 0.000336953 4 1 -0.000546340 -0.000946769 -0.000154444 5 1 0.000039031 0.000039225 -0.000529281 6 6 -0.000500580 0.001449458 -0.000466740 7 1 -0.000578323 0.000921185 0.000314708 8 1 0.000160892 -0.000196172 0.000774971 9 6 -0.000267463 -0.000140688 0.000402525 10 1 -0.000297068 -0.000078512 -0.000040507 11 6 0.000506200 0.001438743 0.000439641 12 1 -0.000158006 -0.000190693 -0.000766112 13 1 0.000581243 0.000929116 -0.000311718 14 6 0.000061725 -0.001071446 -0.000369189 15 1 -0.000042388 0.000047052 0.000538873 16 1 0.000542427 -0.000938205 0.000157828 ------------------------------------------------------------------- Cartesian Forces: Max 0.001449458 RMS 0.000562413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001564381 RMS 0.000453492 Search for a saddle point. Step number 9 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11688 0.00146 0.01287 0.01457 0.01763 Eigenvalues --- 0.01794 0.01817 0.01965 0.02055 0.02133 Eigenvalues --- 0.02286 0.02872 0.03249 0.03907 0.05264 Eigenvalues --- 0.06999 0.13799 0.14885 0.15750 0.15860 Eigenvalues --- 0.15875 0.15978 0.16000 0.16005 0.17361 Eigenvalues --- 0.17453 0.20167 0.22478 0.35017 0.36232 Eigenvalues --- 0.36233 0.36243 0.36245 0.36258 0.36289 Eigenvalues --- 0.36519 0.37510 0.37851 0.44238 0.45829 Eigenvalues --- 0.46098 0.48458 Eigenvectors required to have negative eigenvalues: R6 R10 D9 D25 D23 1 0.52441 -0.50493 0.23633 0.23632 -0.23460 D12 A18 A11 D26 D10 1 -0.23459 0.12500 0.12499 0.12276 0.12273 RFO step: Lambda0=1.227964981D-07 Lambda=-2.24958340D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01828747 RMS(Int)= 0.00023219 Iteration 2 RMS(Cart)= 0.00035911 RMS(Int)= 0.00007044 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03777 0.00030 0.00000 0.00021 0.00021 2.03798 R2 2.61190 0.00110 0.00000 0.00357 0.00360 2.61550 R3 2.61110 0.00155 0.00000 0.00422 0.00426 2.61536 R4 2.00282 0.00034 0.00000 0.00019 0.00018 2.00300 R5 2.03004 0.00015 0.00000 0.00045 0.00045 2.03049 R6 5.09267 -0.00025 0.00000 0.01926 0.01926 5.11193 R7 3.70314 0.00083 0.00000 0.03478 0.03474 3.73788 R8 2.00265 0.00045 0.00000 0.00083 0.00082 2.00347 R9 2.02994 0.00018 0.00000 0.00051 0.00051 2.03045 R10 5.09171 -0.00030 0.00000 0.02089 0.02091 5.11262 R11 3.70307 0.00084 0.00000 0.03488 0.03483 3.73790 R12 2.03777 0.00030 0.00000 0.00021 0.00021 2.03798 R13 2.61108 0.00156 0.00000 0.00426 0.00430 2.61538 R14 2.61193 0.00107 0.00000 0.00352 0.00355 2.61548 R15 2.02994 0.00018 0.00000 0.00051 0.00051 2.03045 R16 2.00264 0.00045 0.00000 0.00084 0.00083 2.00348 R17 2.03005 0.00015 0.00000 0.00045 0.00045 2.03049 R18 2.00283 0.00034 0.00000 0.00018 0.00017 2.00300 A1 2.01593 -0.00014 0.00000 -0.00377 -0.00375 2.01217 A2 2.01582 -0.00007 0.00000 -0.00303 -0.00301 2.01281 A3 2.25143 0.00022 0.00000 0.00681 0.00677 2.25820 A4 2.17008 -0.00022 0.00000 0.00314 0.00309 2.17317 A5 2.06726 0.00033 0.00000 -0.00090 -0.00088 2.06638 A6 2.02281 -0.00015 0.00000 -0.00263 -0.00259 2.02022 A7 1.78647 -0.00033 0.00000 -0.01599 -0.01606 1.77041 A8 2.17017 -0.00021 0.00000 0.00441 0.00438 2.17455 A9 2.06820 0.00026 0.00000 -0.00164 -0.00162 2.06657 A10 2.02324 -0.00014 0.00000 -0.00329 -0.00326 2.01999 A11 1.78651 -0.00042 0.00000 -0.01611 -0.01616 1.77035 A12 2.01581 -0.00007 0.00000 -0.00300 -0.00299 2.01282 A13 2.01594 -0.00015 0.00000 -0.00380 -0.00378 2.01216 A14 2.25143 0.00022 0.00000 0.00681 0.00677 2.25820 A15 2.06820 0.00025 0.00000 -0.00165 -0.00163 2.06657 A16 2.17009 -0.00020 0.00000 0.00456 0.00452 2.17462 A17 2.02324 -0.00015 0.00000 -0.00330 -0.00327 2.01998 A18 1.78649 -0.00043 0.00000 -0.01606 -0.01612 1.77038 A19 2.06727 0.00033 0.00000 -0.00091 -0.00089 2.06637 A20 2.17016 -0.00023 0.00000 0.00299 0.00294 2.17310 A21 2.02281 -0.00015 0.00000 -0.00262 -0.00259 2.02023 A22 1.78648 -0.00032 0.00000 -0.01604 -0.01610 1.77038 D1 -2.68456 -0.00001 0.00000 -0.02175 -0.02186 -2.70642 D2 0.21825 -0.00024 0.00000 -0.02416 -0.02420 0.19406 D3 0.45372 0.00012 0.00000 -0.01786 -0.01797 0.43575 D4 -2.92665 -0.00011 0.00000 -0.02026 -0.02030 -2.94695 D5 -2.68961 0.00021 0.00000 -0.02239 -0.02249 -2.71210 D6 0.22081 -0.00030 0.00000 -0.02557 -0.02561 0.19520 D7 0.45530 0.00008 0.00000 -0.02628 -0.02639 0.42891 D8 -2.91748 -0.00042 0.00000 -0.02946 -0.02950 -2.94698 D9 0.29707 0.00033 0.00000 0.02578 0.02577 0.32285 D10 -2.61123 0.00049 0.00000 0.02794 0.02787 -2.58336 D11 -2.28512 0.00004 0.00000 -0.03127 -0.03099 -2.31611 D12 0.29696 0.00024 0.00000 0.02417 0.02416 0.32112 D13 -2.61883 0.00069 0.00000 0.02711 0.02704 -2.59179 D14 -2.28495 0.00003 0.00000 -0.03163 -0.03136 -2.31630 D15 0.22069 -0.00030 0.00000 -0.02536 -0.02540 0.19529 D16 -2.68936 0.00020 0.00000 -0.02283 -0.02294 -2.71230 D17 -2.91767 -0.00042 0.00000 -0.02910 -0.02914 -2.94681 D18 0.45546 0.00008 0.00000 -0.02657 -0.02668 0.42878 D19 0.21841 -0.00024 0.00000 -0.02444 -0.02448 0.19393 D20 -2.68483 0.00000 0.00000 -0.02127 -0.02138 -2.70621 D21 -2.92642 -0.00012 0.00000 -0.02070 -0.02074 -2.94716 D22 0.45353 0.00012 0.00000 -0.01753 -0.01764 0.43589 D23 0.29695 0.00024 0.00000 0.02417 0.02417 0.32112 D24 -2.61849 0.00067 0.00000 0.02648 0.02641 -2.59208 D25 0.29712 0.00033 0.00000 0.02573 0.02572 0.32283 D26 -2.61161 0.00051 0.00000 0.02864 0.02857 -2.58304 Item Value Threshold Converged? Maximum Force 0.001564 0.000450 NO RMS Force 0.000453 0.000300 NO Maximum Displacement 0.062193 0.001800 NO RMS Displacement 0.018431 0.001200 NO Predicted change in Energy=-1.146224D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.733569 0.001426 0.004944 2 1 0 2.812021 0.003808 0.005509 3 6 0 1.144952 -1.019958 -0.720275 4 1 0 0.172435 -0.975674 -1.139479 5 1 0 1.767229 -1.823727 -1.068496 6 6 0 1.138921 1.019471 0.729789 7 1 0 0.164095 0.973394 1.144033 8 1 0 1.756357 1.826739 1.078459 9 6 0 -1.733567 0.001237 -0.004948 10 1 0 -2.812019 0.003626 -0.005269 11 6 0 -1.139057 1.019362 -0.729813 12 1 0 -1.756547 1.826720 -1.078181 13 1 0 -0.164264 0.973451 -1.144158 14 6 0 -1.144815 -1.020186 0.720084 15 1 0 -1.767054 -1.823897 1.068503 16 1 0 -0.172270 -0.975803 1.139205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078455 0.000000 3 C 1.384065 2.086618 0.000000 4 H 2.168309 3.039374 1.059944 0.000000 5 H 2.117685 2.363251 1.074491 1.807650 0.000000 6 C 1.383988 2.086964 2.502397 2.899803 3.422334 7 H 2.169214 3.041027 2.900202 3.002226 3.910141 8 H 2.117716 2.364049 3.422417 3.909165 4.235024 9 C 3.467150 4.545601 3.136942 2.423708 4.088668 10 H 4.545600 5.624051 4.149287 3.339526 5.043728 11 C 3.134971 4.145247 3.061962 2.422397 4.079750 12 H 4.084821 5.036785 4.080486 3.402667 5.073742 13 H 2.422197 3.334699 2.422273 1.977999 3.400088 14 C 3.136911 4.149185 2.705119 2.279277 3.510655 15 H 4.088682 5.043648 3.510815 3.058805 4.130124 16 H 2.423581 3.339296 2.279186 2.304609 3.058525 6 7 8 9 10 6 C 0.000000 7 H 1.060191 0.000000 8 H 1.074467 1.807704 0.000000 9 C 3.134936 2.422058 4.084825 0.000000 10 H 4.145139 3.334457 5.036692 1.078455 0.000000 11 C 2.705480 2.282897 3.507867 1.383998 2.086980 12 H 3.507725 3.058638 4.122085 2.117721 2.364071 13 H 2.282999 2.311630 3.058906 2.169265 3.041091 14 C 3.061983 2.422259 4.080467 1.384053 2.086600 15 H 4.079725 3.399982 5.073624 2.117672 2.363215 16 H 2.422387 1.978012 3.402577 2.168257 3.039306 11 12 13 14 15 11 C 0.000000 12 H 1.074468 0.000000 13 H 1.060194 1.807701 0.000000 14 C 2.502396 3.422403 2.900252 0.000000 15 H 3.422345 4.235017 3.910238 1.074490 0.000000 16 H 2.899756 3.909075 3.002232 1.059942 1.807650 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.733576 -0.000982 -0.000040 2 1 0 2.812026 -0.003314 0.002462 3 6 0 1.142852 1.020403 0.723461 4 1 0 0.169149 0.976091 1.139900 5 1 0 1.764100 1.824215 1.073419 6 6 0 1.141039 -1.019083 -0.726532 7 1 0 0.167393 -0.973067 -1.143549 8 1 0 1.759501 -1.826336 -1.073413 9 6 0 -1.733574 -0.000953 -0.000008 10 1 0 -2.812023 -0.003392 -0.002753 11 6 0 -1.141081 -1.019021 0.726586 12 1 0 -1.759522 -1.826394 1.073228 13 1 0 -0.167472 -0.973050 1.143698 14 6 0 -1.142810 1.020468 -0.723403 15 1 0 -1.764092 1.824137 -1.073622 16 1 0 -0.169074 0.976114 -1.139755 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9399888 2.5470637 2.1929099 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5019114767 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\d)\chairguesspartdTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000113 0.000008 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723862. 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) = -231.504962871 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000419274 -0.000228237 0.000182454 2 1 0.000075892 -0.000006980 0.000096237 3 6 0.000366565 0.001298503 -0.000271254 4 1 -0.000491333 -0.000661891 0.000019681 5 1 0.000010949 -0.000039264 0.000266443 6 6 -0.000023684 -0.000790091 -0.000385652 7 1 -0.000271275 0.000480409 -0.000072628 8 1 0.000092919 -0.000055667 -0.000142577 9 6 0.000418613 -0.000215038 -0.000204938 10 1 -0.000075975 -0.000006611 -0.000102416 11 6 0.000016754 -0.000780128 0.000407545 12 1 -0.000094731 -0.000060864 0.000135745 13 1 0.000270501 0.000472549 0.000070746 14 6 -0.000360199 0.001309167 0.000297162 15 1 -0.000008592 -0.000046145 -0.000274527 16 1 0.000492873 -0.000669712 -0.000022020 ------------------------------------------------------------------- Cartesian Forces: Max 0.001309167 RMS 0.000411473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000680650 RMS 0.000241497 Search for a saddle point. Step number 10 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11645 0.00002 0.01292 0.01470 0.01584 Eigenvalues --- 0.01775 0.01807 0.02018 0.02055 0.02133 Eigenvalues --- 0.02231 0.02879 0.03250 0.03863 0.05435 Eigenvalues --- 0.07027 0.13807 0.14812 0.15743 0.15858 Eigenvalues --- 0.15872 0.15976 0.16000 0.16005 0.17358 Eigenvalues --- 0.17445 0.20144 0.22449 0.35041 0.36232 Eigenvalues --- 0.36233 0.36243 0.36245 0.36258 0.36290 Eigenvalues --- 0.36599 0.37483 0.37860 0.44219 0.45836 Eigenvalues --- 0.46201 0.48472 Eigenvectors required to have negative eigenvalues: R6 R10 D9 D25 D23 1 0.52293 -0.50408 0.23592 0.23589 -0.23400 D12 A11 A18 A7 A22 1 -0.23397 0.12733 0.12731 -0.12333 -0.12333 RFO step: Lambda0=5.355672884D-09 Lambda=-3.73554516D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.648 Iteration 1 RMS(Cart)= 0.06217735 RMS(Int)= 0.00341283 Iteration 2 RMS(Cart)= 0.00475800 RMS(Int)= 0.00163209 Iteration 3 RMS(Cart)= 0.00002117 RMS(Int)= 0.00163204 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00163204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03798 0.00008 0.00000 -0.00113 -0.00113 2.03685 R2 2.61550 -0.00068 0.00000 -0.00572 -0.00532 2.61018 R3 2.61536 -0.00066 0.00000 -0.00490 -0.00446 2.61090 R4 2.00300 0.00022 0.00000 -0.00042 -0.00026 2.00275 R5 2.03049 -0.00005 0.00000 -0.00124 -0.00124 2.02925 R6 5.11193 -0.00014 0.00000 0.16736 0.16707 5.27901 R7 3.73788 0.00015 0.00000 0.08491 0.08445 3.82233 R8 2.00347 0.00010 0.00000 -0.00102 -0.00084 2.00263 R9 2.03045 -0.00003 0.00000 -0.00101 -0.00101 2.02944 R10 5.11262 -0.00026 0.00000 0.17261 0.17246 5.28508 R11 3.73790 0.00015 0.00000 0.08459 0.08412 3.82203 R12 2.03798 0.00008 0.00000 -0.00113 -0.00113 2.03685 R13 2.61538 -0.00067 0.00000 -0.00504 -0.00459 2.61078 R14 2.61548 -0.00066 0.00000 -0.00557 -0.00517 2.61031 R15 2.03045 -0.00004 0.00000 -0.00101 -0.00101 2.02944 R16 2.00348 0.00011 0.00000 -0.00106 -0.00087 2.00261 R17 2.03049 -0.00005 0.00000 -0.00123 -0.00123 2.02926 R18 2.00300 0.00022 0.00000 -0.00038 -0.00022 2.00278 A1 2.01217 0.00004 0.00000 -0.00568 -0.00488 2.00729 A2 2.01281 -0.00007 0.00000 -0.00752 -0.00673 2.00608 A3 2.25820 0.00003 0.00000 0.01320 0.01160 2.26980 A4 2.17317 0.00032 0.00000 0.02194 0.01918 2.19235 A5 2.06638 -0.00026 0.00000 -0.00770 -0.00830 2.05808 A6 2.02022 0.00001 0.00000 0.00471 0.00433 2.02455 A7 1.77041 -0.00037 0.00000 -0.05478 -0.05503 1.71538 A8 2.17455 0.00027 0.00000 0.02252 0.01959 2.19414 A9 2.06657 -0.00027 0.00000 -0.00681 -0.00786 2.05871 A10 2.01999 0.00002 0.00000 0.00513 0.00426 2.02425 A11 1.77035 -0.00036 0.00000 -0.05589 -0.05590 1.71445 A12 2.01282 -0.00007 0.00000 -0.00760 -0.00681 2.00601 A13 2.01216 0.00004 0.00000 -0.00559 -0.00479 2.00737 A14 2.25820 0.00003 0.00000 0.01319 0.01159 2.26979 A15 2.06657 -0.00027 0.00000 -0.00679 -0.00777 2.05879 A16 2.17462 0.00027 0.00000 0.02204 0.01916 2.19378 A17 2.01998 0.00002 0.00000 0.00517 0.00438 2.02436 A18 1.77038 -0.00036 0.00000 -0.05605 -0.05609 1.71429 A19 2.06637 -0.00026 0.00000 -0.00767 -0.00833 2.05804 A20 2.17310 0.00033 0.00000 0.02243 0.01962 2.19272 A21 2.02023 0.00001 0.00000 0.00469 0.00423 2.02446 A22 1.77038 -0.00038 0.00000 -0.05462 -0.05484 1.71554 D1 -2.70642 -0.00022 0.00000 -0.11786 -0.12000 -2.82642 D2 0.19406 0.00013 0.00000 -0.02146 -0.02218 0.17188 D3 0.43575 -0.00028 0.00000 -0.12363 -0.12580 0.30996 D4 -2.94695 0.00007 0.00000 -0.02723 -0.02798 -2.97494 D5 -2.71210 -0.00002 0.00000 -0.12985 -0.13200 -2.84410 D6 0.19520 0.00009 0.00000 -0.02050 -0.02121 0.17398 D7 0.42891 0.00004 0.00000 -0.12408 -0.12620 0.30271 D8 -2.94698 0.00015 0.00000 -0.01473 -0.01541 -2.96239 D9 0.32285 0.00007 0.00000 0.13241 0.13290 0.45574 D10 -2.58336 -0.00024 0.00000 0.03993 0.03837 -2.54499 D11 -2.31611 0.00000 0.00000 -0.18004 -0.17380 -2.48990 D12 0.32112 0.00019 0.00000 0.13097 0.13159 0.45271 D13 -2.59179 0.00011 0.00000 0.02577 0.02426 -2.56754 D14 -2.31630 0.00001 0.00000 -0.17877 -0.17251 -2.48881 D15 0.19529 0.00009 0.00000 -0.02112 -0.02184 0.17345 D16 -2.71230 -0.00002 0.00000 -0.12846 -0.13059 -2.84290 D17 -2.94681 0.00015 0.00000 -0.01584 -0.01655 -2.96337 D18 0.42878 0.00004 0.00000 -0.12318 -0.12531 0.30347 D19 0.19393 0.00014 0.00000 -0.02055 -0.02126 0.17266 D20 -2.70621 -0.00023 0.00000 -0.11938 -0.12153 -2.82774 D21 -2.94716 0.00008 0.00000 -0.02582 -0.02655 -2.97370 D22 0.43589 -0.00029 0.00000 -0.12466 -0.12681 0.30908 D23 0.32112 0.00018 0.00000 0.13101 0.13156 0.45267 D24 -2.59208 0.00012 0.00000 0.02777 0.02622 -2.56586 D25 0.32283 0.00007 0.00000 0.13254 0.13310 0.45593 D26 -2.58304 -0.00025 0.00000 0.03769 0.03617 -2.54688 Item Value Threshold Converged? Maximum Force 0.000681 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.170946 0.001800 NO RMS Displacement 0.064576 0.001200 NO Predicted change in Energy=-2.344795D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750696 -0.000260 0.006939 2 1 0 2.828529 0.006224 0.003995 3 6 0 1.170596 -0.990531 -0.761627 4 1 0 0.166454 -1.000114 -1.100453 5 1 0 1.808787 -1.757318 -1.158957 6 6 0 1.164250 0.987210 0.774977 7 1 0 0.158290 0.996181 1.108191 8 1 0 1.795538 1.764216 1.163656 9 6 0 -1.750715 -0.000259 -0.006977 10 1 0 -2.828555 0.005435 -0.005438 11 6 0 -1.164103 0.987510 -0.774393 12 1 0 -1.795520 1.763723 -1.164438 13 1 0 -0.157965 0.996378 -1.107022 14 6 0 -1.170763 -0.990290 0.762134 15 1 0 -1.808762 -1.758071 1.157862 16 1 0 -0.166773 -1.000044 1.101457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077857 0.000000 3 C 1.381248 2.080490 0.000000 4 H 2.176200 3.052731 1.059810 0.000000 5 H 2.109489 2.345722 1.073835 1.809430 0.000000 6 C 1.381629 2.080042 2.504526 2.909001 3.418766 7 H 2.177477 3.054413 2.909983 2.977140 3.930121 8 H 2.110303 2.345724 3.418464 3.927038 4.218520 9 C 3.501438 4.579261 3.175561 2.423001 4.133323 10 H 4.579271 5.657092 4.190105 3.343691 5.093412 11 C 3.175251 4.184486 3.060004 2.413989 4.064485 12 H 4.130304 5.082900 4.067679 3.390019 5.038729 13 H 2.424290 3.336751 2.414990 2.022688 3.384324 14 C 3.175752 4.190722 2.793530 2.292919 3.627208 15 H 4.133312 5.093978 3.626311 3.094506 4.295848 16 H 2.423680 3.344971 2.293410 2.226982 3.096089 6 7 8 9 10 6 C 0.000000 7 H 1.059749 0.000000 8 H 1.073935 1.809292 0.000000 9 C 3.175463 2.425034 4.130335 0.000000 10 H 4.185142 3.338111 5.083535 1.077857 0.000000 11 C 2.796743 2.300634 3.621986 1.381567 2.079943 12 H 3.622781 3.093758 4.279688 2.110297 2.345637 13 H 2.300055 2.237673 3.092204 2.177208 3.054097 14 C 3.059895 2.414995 4.067858 1.381317 2.080604 15 H 4.064723 3.384917 5.039596 2.109531 2.345890 16 H 2.413998 2.022529 3.390526 2.176480 3.053079 11 12 13 14 15 11 C 0.000000 12 H 1.073932 0.000000 13 H 1.059733 1.809338 0.000000 14 C 2.504526 3.418565 2.909700 0.000000 15 H 3.418685 4.218564 3.929608 1.073840 0.000000 16 H 2.909269 3.927531 2.977105 1.059826 1.809397 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.750714 -0.000149 -0.000564 2 1 0 2.828530 -0.006574 0.006236 3 6 0 1.167815 0.990111 0.765896 4 1 0 0.162467 0.999649 1.101128 5 1 0 1.804539 1.756943 1.165486 6 6 0 1.167072 -0.987670 -0.770668 7 1 0 0.162311 -0.996703 -1.107479 8 1 0 1.799788 -1.764653 -1.157066 9 6 0 -1.750724 -0.000337 0.000827 10 1 0 -2.828552 -0.006089 -0.004569 11 6 0 -1.166809 -0.988054 0.770362 12 1 0 -1.799576 -1.764291 1.158166 13 1 0 -0.161867 -0.996860 1.106588 14 6 0 -1.168078 0.989705 -0.766231 15 1 0 -1.804699 1.757441 -1.164259 16 1 0 -0.162881 0.999504 -1.101960 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9478906 2.4415429 2.1806029 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6007459808 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.36D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\d)\chairguesspartdTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000077 -0.000039 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723724. 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) = -231.504789669 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000541026 0.000384133 0.000143181 2 1 0.000134505 -0.000274755 0.000208066 3 6 -0.000464722 -0.002043531 0.000488322 4 1 -0.000168830 0.000375232 -0.000244477 5 1 -0.000003993 -0.000094140 -0.000775492 6 6 -0.000875768 0.002767701 -0.002087500 7 1 -0.000292035 -0.000744971 0.000439313 8 1 0.000138734 -0.000347774 0.001184532 9 6 -0.000537648 0.000312591 -0.000021085 10 1 -0.000133860 -0.000275623 -0.000170311 11 6 0.000921874 0.002706629 0.001960518 12 1 -0.000127108 -0.000319742 -0.001143334 13 1 0.000296444 -0.000698707 -0.000426598 14 6 0.000419324 -0.002116618 -0.000640253 15 1 -0.000009994 -0.000054568 0.000824621 16 1 0.000162051 0.000424141 0.000260497 ------------------------------------------------------------------- Cartesian Forces: Max 0.002767701 RMS 0.000935022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001653362 RMS 0.000559592 Search for a saddle point. Step number 11 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11346 0.00138 0.01166 0.01320 0.01480 Eigenvalues --- 0.01717 0.01826 0.01983 0.02042 0.02132 Eigenvalues --- 0.02390 0.02876 0.03266 0.03902 0.04884 Eigenvalues --- 0.06848 0.13731 0.14318 0.15878 0.15956 Eigenvalues --- 0.15959 0.15974 0.16000 0.16006 0.17333 Eigenvalues --- 0.17504 0.19869 0.22344 0.35151 0.36214 Eigenvalues --- 0.36233 0.36243 0.36244 0.36258 0.36284 Eigenvalues --- 0.37012 0.37161 0.37904 0.44061 0.45862 Eigenvalues --- 0.46282 0.48446 Eigenvectors required to have negative eigenvalues: R6 R10 D25 D9 D12 1 0.51751 -0.49804 0.23272 0.23267 -0.22997 D23 A18 A11 A7 A22 1 -0.22990 0.14183 0.14176 -0.13831 -0.13823 RFO step: Lambda0=1.217733807D-07 Lambda=-4.13792082D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03309931 RMS(Int)= 0.00085341 Iteration 2 RMS(Cart)= 0.00099430 RMS(Int)= 0.00039021 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00039021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03685 0.00013 0.00000 0.00066 0.00066 2.03752 R2 2.61018 0.00165 0.00000 0.00483 0.00481 2.61499 R3 2.61090 0.00141 0.00000 0.00384 0.00387 2.61477 R4 2.00275 0.00020 0.00000 0.00090 0.00096 2.00371 R5 2.02925 0.00035 0.00000 0.00126 0.00126 2.03051 R6 5.27901 -0.00044 0.00000 -0.10089 -0.10106 5.17794 R7 3.82233 0.00007 0.00000 -0.02394 -0.02390 3.79843 R8 2.00263 0.00051 0.00000 0.00105 0.00114 2.00377 R9 2.02944 0.00026 0.00000 0.00105 0.00105 2.03049 R10 5.28508 -0.00083 0.00000 -0.10725 -0.10726 5.17782 R11 3.82203 0.00009 0.00000 -0.02350 -0.02347 3.79856 R12 2.03685 0.00013 0.00000 0.00066 0.00066 2.03752 R13 2.61078 0.00150 0.00000 0.00400 0.00404 2.61482 R14 2.61031 0.00155 0.00000 0.00465 0.00462 2.61494 R15 2.02944 0.00026 0.00000 0.00105 0.00105 2.03049 R16 2.00261 0.00051 0.00000 0.00108 0.00117 2.00378 R17 2.02926 0.00035 0.00000 0.00125 0.00125 2.03051 R18 2.00278 0.00020 0.00000 0.00086 0.00092 2.00370 A1 2.00729 -0.00007 0.00000 0.00097 0.00120 2.00849 A2 2.00608 0.00011 0.00000 0.00193 0.00215 2.00823 A3 2.26980 -0.00004 0.00000 -0.00287 -0.00334 2.26646 A4 2.19235 -0.00068 0.00000 -0.00614 -0.00690 2.18544 A5 2.05808 0.00070 0.00000 0.00442 0.00425 2.06233 A6 2.02455 -0.00009 0.00000 -0.00423 -0.00435 2.02020 A7 1.71538 0.00015 0.00000 0.01836 0.01832 1.73370 A8 2.19414 -0.00068 0.00000 -0.00745 -0.00832 2.18582 A9 2.05871 0.00060 0.00000 0.00392 0.00329 2.06200 A10 2.02425 -0.00004 0.00000 -0.00366 -0.00426 2.01999 A11 1.71445 0.00013 0.00000 0.01860 0.01886 1.73332 A12 2.00601 0.00014 0.00000 0.00203 0.00226 2.00827 A13 2.00737 -0.00009 0.00000 0.00085 0.00107 2.00845 A14 2.26979 -0.00004 0.00000 -0.00285 -0.00332 2.26647 A15 2.05879 0.00058 0.00000 0.00377 0.00319 2.06198 A16 2.19378 -0.00064 0.00000 -0.00699 -0.00782 2.18595 A17 2.02436 -0.00006 0.00000 -0.00383 -0.00437 2.01999 A18 1.71429 0.00010 0.00000 0.01878 0.01903 1.73331 A19 2.05804 0.00072 0.00000 0.00450 0.00429 2.06233 A20 2.19272 -0.00071 0.00000 -0.00662 -0.00741 2.18531 A21 2.02446 -0.00007 0.00000 -0.00410 -0.00427 2.02019 A22 1.71554 0.00018 0.00000 0.01819 0.01816 1.73370 D1 -2.82642 -0.00001 0.00000 0.05330 0.05293 -2.77349 D2 0.17188 -0.00053 0.00000 0.00134 0.00125 0.17312 D3 0.30996 0.00013 0.00000 0.06031 0.05990 0.36986 D4 -2.97494 -0.00039 0.00000 0.00834 0.00823 -2.96671 D5 -2.84410 0.00063 0.00000 0.07252 0.07212 -2.77198 D6 0.17398 -0.00055 0.00000 -0.00043 -0.00050 0.17348 D7 0.30271 0.00049 0.00000 0.06552 0.06515 0.36786 D8 -2.96239 -0.00069 0.00000 -0.00743 -0.00748 -2.96987 D9 0.45574 -0.00033 0.00000 -0.06755 -0.06727 0.38848 D10 -2.54499 0.00012 0.00000 -0.01711 -0.01733 -2.56233 D11 -2.48990 -0.00020 0.00000 0.08429 0.08553 -2.40437 D12 0.45271 -0.00021 0.00000 -0.06274 -0.06236 0.39035 D13 -2.56754 0.00091 0.00000 0.00845 0.00823 -2.55931 D14 -2.48881 -0.00026 0.00000 0.08296 0.08421 -2.40460 D15 0.17345 -0.00053 0.00000 0.00034 0.00027 0.17372 D16 -2.84290 0.00059 0.00000 0.07075 0.07036 -2.77253 D17 -2.96337 -0.00066 0.00000 -0.00602 -0.00608 -2.96945 D18 0.30347 0.00046 0.00000 0.06439 0.06401 0.36748 D19 0.17266 -0.00055 0.00000 0.00017 0.00008 0.17275 D20 -2.82774 0.00004 0.00000 0.05523 0.05485 -2.77289 D21 -2.97370 -0.00043 0.00000 0.00654 0.00644 -2.96727 D22 0.30908 0.00017 0.00000 0.06160 0.06120 0.37028 D23 0.45267 -0.00020 0.00000 -0.06259 -0.06224 0.39043 D24 -2.56586 0.00086 0.00000 0.00610 0.00586 -2.56000 D25 0.45593 -0.00034 0.00000 -0.06792 -0.06760 0.38833 D26 -2.54688 0.00018 0.00000 -0.01442 -0.01464 -2.56151 Item Value Threshold Converged? Maximum Force 0.001653 0.000450 NO RMS Force 0.000560 0.000300 NO Maximum Displacement 0.081550 0.001800 NO RMS Displacement 0.032583 0.001200 NO Predicted change in Energy=-2.258328D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.736021 0.001032 0.004784 2 1 0 2.814219 0.000439 0.009120 3 6 0 1.151943 -1.007012 -0.741933 4 1 0 0.162271 -0.991294 -1.122165 5 1 0 1.783232 -1.792025 -1.115802 6 6 0 1.147426 1.008647 0.748313 7 1 0 0.155214 0.993450 1.121975 8 1 0 1.776992 1.792290 1.127888 9 6 0 -1.736013 0.000773 -0.004823 10 1 0 -2.814214 0.000324 -0.008621 11 6 0 -1.147597 1.008438 -0.748473 12 1 0 -1.777189 1.792363 -1.127417 13 1 0 -0.155425 0.993482 -1.122265 14 6 0 -1.151763 -1.007364 0.741579 15 1 0 -1.783069 -1.792089 1.116029 16 1 0 -0.162063 -0.991464 1.121718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078207 0.000000 3 C 1.383795 2.083795 0.000000 4 H 2.175182 3.048962 1.060317 0.000000 5 H 2.114946 2.353999 1.074500 1.807961 0.000000 6 C 1.383678 2.083528 2.506738 2.910152 3.423878 7 H 2.175307 3.048742 2.910236 2.995901 3.926444 8 H 2.114626 2.353340 3.423888 3.926628 4.228652 9 C 3.472047 4.550254 3.146307 2.415809 4.102863 10 H 4.550254 5.628461 4.157267 3.329076 5.057160 11 C 3.146031 4.157643 3.057771 2.419573 4.070293 12 H 4.102851 5.058037 4.070002 3.392681 5.052185 13 H 2.415112 3.329408 2.419884 2.010042 3.393742 14 C 3.146272 4.157064 2.740050 2.280458 3.560865 15 H 4.102943 5.057021 3.561272 3.071666 4.207086 16 H 2.415639 3.328664 2.280362 2.267202 3.071086 6 7 8 9 10 6 C 0.000000 7 H 1.060349 0.000000 8 H 1.074489 1.807856 0.000000 9 C 3.145989 2.414916 4.102898 0.000000 10 H 4.157434 3.328971 5.057862 1.078207 0.000000 11 C 2.739982 2.279499 3.562075 1.383705 2.083576 12 H 3.561734 3.071189 4.209347 2.114641 2.353408 13 H 2.279631 2.265637 3.071729 2.175409 3.048889 14 C 3.057878 2.419947 4.070000 1.383765 2.083741 15 H 4.070275 3.393553 5.051925 2.114918 2.353898 16 H 2.419636 2.010111 3.392530 2.175074 3.048805 11 12 13 14 15 11 C 0.000000 12 H 1.074487 0.000000 13 H 1.060353 1.807859 0.000000 14 C 2.506737 3.423854 2.910325 0.000000 15 H 3.423908 4.228638 3.926651 1.074501 0.000000 16 H 2.910069 3.926440 2.995917 1.060313 1.807952 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.736026 -0.000208 0.000274 2 1 0 2.814233 0.000458 -0.000883 3 6 0 1.149680 1.007829 0.745223 4 1 0 0.158893 0.992061 1.122535 5 1 0 1.779812 1.792900 1.120918 6 6 0 1.149695 -1.007893 -0.744945 7 1 0 0.158587 -0.992779 -1.121532 8 1 0 1.780430 -1.791510 -1.122629 9 6 0 -1.736021 -0.000182 -0.000359 10 1 0 -2.814228 0.000195 0.000259 11 6 0 -1.149733 -1.007776 0.745066 12 1 0 -1.780387 -1.791727 1.122184 13 1 0 -0.158669 -0.992737 1.121782 14 6 0 -1.149640 1.007963 -0.745078 15 1 0 -1.779891 1.792629 -1.121421 16 1 0 -0.158822 0.992113 -1.122296 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9318796 2.5091908 2.1945054 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1730030291 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\d)\chairguesspartdTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000187 0.000036 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723862. 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) = -231.504999584 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000342993 -0.000091928 0.000120082 2 1 0.000011891 0.000022170 -0.000055701 3 6 -0.000054280 0.000400603 0.000021154 4 1 0.000126221 0.000247076 -0.000037824 5 1 0.000018895 0.000047055 0.000158783 6 6 0.000062545 -0.000400446 0.000095694 7 1 0.000162291 -0.000250060 -0.000013485 8 1 0.000006808 0.000014658 -0.000201343 9 6 0.000341240 -0.000057495 -0.000172051 10 1 -0.000011867 0.000023507 0.000038822 11 6 -0.000079746 -0.000378966 -0.000036485 12 1 -0.000011248 0.000002411 0.000182518 13 1 -0.000165973 -0.000266173 0.000004319 14 6 0.000069878 0.000427396 0.000050987 15 1 -0.000012485 0.000029917 -0.000182536 16 1 -0.000121176 0.000230275 0.000027066 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427396 RMS 0.000173522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000468559 RMS 0.000144584 Search for a saddle point. Step number 12 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11505 0.00098 0.01306 0.01414 0.01488 Eigenvalues --- 0.01750 0.01817 0.01995 0.02045 0.02132 Eigenvalues --- 0.02478 0.02888 0.03257 0.03896 0.04662 Eigenvalues --- 0.06882 0.13835 0.14616 0.15811 0.15907 Eigenvalues --- 0.15909 0.15971 0.16000 0.16006 0.17346 Eigenvalues --- 0.17475 0.20025 0.22386 0.35092 0.36226 Eigenvalues --- 0.36233 0.36243 0.36244 0.36258 0.36288 Eigenvalues --- 0.36813 0.37362 0.37884 0.44141 0.45853 Eigenvalues --- 0.46297 0.48462 Eigenvectors required to have negative eigenvalues: R6 R10 D9 D25 D23 1 -0.52113 0.49976 -0.23515 -0.23512 0.23151 D12 A11 A18 A22 A7 1 0.23147 -0.13510 -0.13508 0.13080 0.13080 RFO step: Lambda0=6.196421098D-08 Lambda=-4.46699521D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02227925 RMS(Int)= 0.00033624 Iteration 2 RMS(Cart)= 0.00050294 RMS(Int)= 0.00011825 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00011825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03752 0.00001 0.00000 0.00044 0.00044 2.03796 R2 2.61499 -0.00044 0.00000 -0.00149 -0.00148 2.61352 R3 2.61477 -0.00043 0.00000 -0.00141 -0.00140 2.61337 R4 2.00371 -0.00013 0.00000 -0.00030 -0.00031 2.00340 R5 2.03051 -0.00008 0.00000 -0.00018 -0.00018 2.03033 R6 5.17794 -0.00005 0.00000 -0.04771 -0.04768 5.13026 R7 3.79843 -0.00027 0.00000 -0.02728 -0.02730 3.77113 R8 2.00377 -0.00019 0.00000 -0.00047 -0.00048 2.00329 R9 2.03049 -0.00006 0.00000 -0.00010 -0.00010 2.03039 R10 5.17782 0.00010 0.00000 -0.04886 -0.04886 5.12896 R11 3.79856 -0.00028 0.00000 -0.02775 -0.02778 3.77078 R12 2.03752 0.00001 0.00000 0.00044 0.00044 2.03796 R13 2.61482 -0.00047 0.00000 -0.00155 -0.00154 2.61328 R14 2.61494 -0.00039 0.00000 -0.00133 -0.00131 2.61362 R15 2.03049 -0.00006 0.00000 -0.00010 -0.00010 2.03039 R16 2.00378 -0.00018 0.00000 -0.00049 -0.00051 2.00327 R17 2.03051 -0.00008 0.00000 -0.00018 -0.00018 2.03033 R18 2.00370 -0.00013 0.00000 -0.00027 -0.00028 2.00342 A1 2.00849 -0.00007 0.00000 0.00171 0.00179 2.01028 A2 2.00823 -0.00004 0.00000 0.00218 0.00226 2.01050 A3 2.26646 0.00011 0.00000 -0.00389 -0.00405 2.26241 A4 2.18544 0.00012 0.00000 -0.00390 -0.00406 2.18138 A5 2.06233 -0.00016 0.00000 0.00019 0.00018 2.06251 A6 2.02020 0.00005 0.00000 0.00034 0.00034 2.02054 A7 1.73370 0.00002 0.00000 0.01552 0.01548 1.74917 A8 2.18582 0.00009 0.00000 -0.00367 -0.00385 2.18196 A9 2.06200 -0.00013 0.00000 0.00064 0.00067 2.06267 A10 2.01999 0.00006 0.00000 0.00035 0.00040 2.02039 A11 1.73332 0.00002 0.00000 0.01634 0.01624 1.74955 A12 2.00827 -0.00005 0.00000 0.00208 0.00216 2.01043 A13 2.00845 -0.00006 0.00000 0.00183 0.00191 2.01035 A14 2.26647 0.00010 0.00000 -0.00390 -0.00407 2.26240 A15 2.06198 -0.00012 0.00000 0.00067 0.00069 2.06267 A16 2.18595 0.00008 0.00000 -0.00411 -0.00430 2.18165 A17 2.01999 0.00006 0.00000 0.00039 0.00042 2.02041 A18 1.73331 0.00003 0.00000 0.01621 0.01611 1.74943 A19 2.06233 -0.00017 0.00000 0.00021 0.00021 2.06254 A20 2.18531 0.00014 0.00000 -0.00345 -0.00360 2.18170 A21 2.02019 0.00005 0.00000 0.00033 0.00035 2.02054 A22 1.73370 0.00001 0.00000 0.01565 0.01560 1.74930 D1 -2.77349 0.00005 0.00000 0.04028 0.04012 -2.73337 D2 0.17312 0.00011 0.00000 0.01894 0.01890 0.19203 D3 0.36986 -0.00001 0.00000 0.03649 0.03633 0.40619 D4 -2.96671 0.00005 0.00000 0.01515 0.01511 -2.95160 D5 -2.77198 -0.00004 0.00000 0.03370 0.03354 -2.73844 D6 0.17348 0.00009 0.00000 0.01687 0.01683 0.19031 D7 0.36786 0.00002 0.00000 0.03749 0.03733 0.40519 D8 -2.96987 0.00015 0.00000 0.02066 0.02061 -2.94926 D9 0.38848 0.00003 0.00000 -0.03688 -0.03683 0.35164 D10 -2.56233 -0.00002 0.00000 -0.01599 -0.01607 -2.57839 D11 -2.40437 0.00015 0.00000 0.05128 0.05176 -2.35261 D12 0.39035 0.00004 0.00000 -0.03916 -0.03914 0.35121 D13 -2.55931 -0.00007 0.00000 -0.02274 -0.02282 -2.58213 D14 -2.40460 0.00017 0.00000 0.05236 0.05283 -2.35176 D15 0.17372 0.00008 0.00000 0.01614 0.01610 0.18982 D16 -2.77253 -0.00002 0.00000 0.03538 0.03523 -2.73731 D17 -2.96945 0.00014 0.00000 0.01928 0.01924 -2.95021 D18 0.36748 0.00003 0.00000 0.03852 0.03837 0.40584 D19 0.17275 0.00012 0.00000 0.02010 0.02006 0.19280 D20 -2.77289 0.00002 0.00000 0.03846 0.03830 -2.73459 D21 -2.96727 0.00007 0.00000 0.01696 0.01692 -2.95035 D22 0.37028 -0.00003 0.00000 0.03532 0.03516 0.40545 D23 0.39043 0.00004 0.00000 -0.03928 -0.03924 0.35120 D24 -2.56000 -0.00005 0.00000 -0.02048 -0.02056 -2.58056 D25 0.38833 0.00003 0.00000 -0.03658 -0.03655 0.35178 D26 -2.56151 -0.00004 0.00000 -0.01861 -0.01869 -2.58021 Item Value Threshold Converged? Maximum Force 0.000469 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.067240 0.001800 NO RMS Displacement 0.022043 0.001200 NO Predicted change in Energy=-2.327572D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.730913 0.000550 0.005550 2 1 0 2.809352 0.002290 0.006703 3 6 0 1.144901 -1.014308 -0.728875 4 1 0 0.165202 -0.984557 -1.132894 5 1 0 1.772100 -1.811602 -1.082837 6 6 0 1.139823 1.014616 0.736851 7 1 0 0.157881 0.984557 1.135203 8 1 0 1.763664 1.813920 1.092307 9 6 0 -1.730933 0.000586 -0.005534 10 1 0 -2.809372 0.001644 -0.007964 11 6 0 -1.139720 1.014899 -0.736297 12 1 0 -1.763772 1.813484 -1.092993 13 1 0 -0.157616 0.984753 -1.134215 14 6 0 -1.145035 -1.014078 0.729353 15 1 0 -1.771932 -1.812281 1.081805 16 1 0 -0.165471 -0.984483 1.133742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078442 0.000000 3 C 1.383014 2.084453 0.000000 4 H 2.172082 3.043695 1.060154 0.000000 5 H 2.114280 2.356521 1.074405 1.807935 0.000000 6 C 1.382938 2.084526 2.502981 2.905603 3.420314 7 H 2.172283 3.044447 2.905935 3.003619 3.917130 8 H 2.114337 2.356693 3.420298 3.916385 4.227970 9 C 3.461864 4.540302 3.134272 2.415942 4.088502 10 H 4.540305 5.618743 4.145859 3.329587 5.043124 11 C 3.133652 4.143983 3.055688 2.420317 4.072824 12 H 4.087340 5.040161 4.073005 3.398760 5.063965 13 H 2.415421 3.327135 2.420143 1.995594 3.397947 14 C 3.134396 4.146373 2.714818 2.277181 3.525586 15 H 4.088349 5.043478 3.524661 3.056550 4.152810 16 H 2.416481 3.330692 2.277567 2.290630 3.058028 6 7 8 9 10 6 C 0.000000 7 H 1.060094 0.000000 8 H 1.074435 1.807822 0.000000 9 C 3.133789 2.416009 4.087253 0.000000 10 H 4.144515 3.328294 5.040594 1.078442 0.000000 11 C 2.714127 2.277543 3.523047 1.382888 2.084440 12 H 3.523831 3.056915 4.149499 2.114295 2.356551 13 H 2.277088 2.291244 3.055525 2.172057 3.044134 14 C 3.055525 2.420092 4.073062 1.383069 2.084549 15 H 4.072917 3.398430 5.064570 2.114349 2.356735 16 H 2.420271 1.995413 3.399166 2.172322 3.044035 11 12 13 14 15 11 C 0.000000 12 H 1.074435 0.000000 13 H 1.060083 1.807825 0.000000 14 C 2.502980 3.420364 2.905720 0.000000 15 H 3.420253 4.227999 3.916650 1.074406 0.000000 16 H 2.905811 3.916827 3.003594 1.060166 1.807944 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.730927 -0.000044 -0.000343 2 1 0 2.809365 -0.001757 0.001679 3 6 0 1.142731 1.014822 0.732323 4 1 0 0.161848 0.985060 1.133457 5 1 0 1.768866 1.812142 1.088105 6 6 0 1.142018 -1.014147 -0.733350 7 1 0 0.161252 -0.984124 -1.134591 8 1 0 1.766921 -1.813446 -1.086943 9 6 0 -1.730937 -0.000166 0.000550 10 1 0 -2.809377 -0.001250 -0.000194 11 6 0 -1.141852 -1.014441 0.733082 12 1 0 -1.766932 -1.813030 1.087964 13 1 0 -0.160924 -0.984258 1.133888 14 6 0 -1.142903 1.014491 -0.732640 15 1 0 -1.768779 1.812667 -1.086960 16 1 0 -0.162152 0.984907 -1.134143 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9407986 2.5409670 2.2000056 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5644299849 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\d)\chairguesspartdTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000128 -0.000021 Ang= 0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723862. 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) = -231.505011286 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000091376 0.000046503 -0.000098991 2 1 0.000012346 -0.000060973 0.000104452 3 6 0.000096645 -0.000210922 -0.000155284 4 1 -0.000081121 -0.000075411 -0.000009181 5 1 -0.000029045 -0.000080163 -0.000097364 6 6 0.000097846 0.000415141 -0.000008503 7 1 -0.000097688 -0.000020439 0.000095891 8 1 -0.000007029 0.000007921 0.000146237 9 6 -0.000088452 -0.000025743 0.000204716 10 1 -0.000012165 -0.000061216 -0.000070769 11 6 -0.000066982 0.000366996 -0.000109325 12 1 0.000018208 0.000036427 -0.000107359 13 1 0.000103569 0.000014569 -0.000080730 14 6 -0.000123154 -0.000273002 0.000012497 15 1 0.000013485 -0.000041470 0.000146639 16 1 0.000072159 -0.000038216 0.000027075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415141 RMS 0.000123026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000448879 RMS 0.000112737 Search for a saddle point. Step number 13 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11588 0.00131 0.01299 0.01392 0.01488 Eigenvalues --- 0.01758 0.01806 0.01992 0.02055 0.02133 Eigenvalues --- 0.02512 0.02888 0.03256 0.03926 0.04433 Eigenvalues --- 0.06906 0.13854 0.14755 0.15784 0.15887 Eigenvalues --- 0.15893 0.15974 0.16000 0.16006 0.17353 Eigenvalues --- 0.17477 0.20100 0.22414 0.35058 0.36229 Eigenvalues --- 0.36233 0.36243 0.36244 0.36258 0.36287 Eigenvalues --- 0.36683 0.37435 0.37870 0.44183 0.45845 Eigenvalues --- 0.46280 0.48467 Eigenvectors required to have negative eigenvalues: R6 R10 D25 D9 D12 1 0.52310 -0.50117 0.23582 0.23578 -0.23293 D23 A18 A11 A7 A22 1 -0.23289 0.13105 0.13100 -0.12613 -0.12605 RFO step: Lambda0=7.759466916D-09 Lambda=-9.00470623D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00758157 RMS(Int)= 0.00003567 Iteration 2 RMS(Cart)= 0.00005158 RMS(Int)= 0.00001092 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03796 0.00001 0.00000 -0.00010 -0.00010 2.03786 R2 2.61352 0.00036 0.00000 0.00069 0.00069 2.61421 R3 2.61337 0.00037 0.00000 0.00062 0.00062 2.61399 R4 2.00340 0.00005 0.00000 0.00015 0.00014 2.00355 R5 2.03033 0.00007 0.00000 0.00010 0.00010 2.03043 R6 5.13026 0.00007 0.00000 0.01724 0.01725 5.14751 R7 3.77113 0.00005 0.00000 0.00539 0.00539 3.77651 R8 2.00329 0.00011 0.00000 0.00024 0.00024 2.00352 R9 2.03039 0.00005 0.00000 0.00005 0.00005 2.03044 R10 5.12896 0.00008 0.00000 0.01810 0.01810 5.14706 R11 3.77078 0.00007 0.00000 0.00583 0.00583 3.77661 R12 2.03796 0.00001 0.00000 -0.00010 -0.00010 2.03786 R13 2.61328 0.00045 0.00000 0.00076 0.00076 2.61404 R14 2.61362 0.00027 0.00000 0.00053 0.00053 2.61416 R15 2.03039 0.00005 0.00000 0.00005 0.00005 2.03044 R16 2.00327 0.00011 0.00000 0.00027 0.00027 2.00353 R17 2.03033 0.00007 0.00000 0.00009 0.00009 2.03043 R18 2.00342 0.00005 0.00000 0.00011 0.00011 2.00353 A1 2.01028 -0.00001 0.00000 -0.00056 -0.00055 2.00972 A2 2.01050 -0.00004 0.00000 -0.00078 -0.00077 2.00973 A3 2.26241 0.00005 0.00000 0.00134 0.00133 2.26374 A4 2.18138 -0.00007 0.00000 0.00113 0.00111 2.18249 A5 2.06251 0.00014 0.00000 0.00031 0.00030 2.06281 A6 2.02054 -0.00007 0.00000 -0.00003 -0.00004 2.02051 A7 1.74917 -0.00002 0.00000 -0.00380 -0.00381 1.74537 A8 2.18196 -0.00012 0.00000 0.00055 0.00054 2.18250 A9 2.06267 0.00014 0.00000 0.00009 0.00009 2.06276 A10 2.02039 -0.00004 0.00000 0.00001 0.00002 2.02041 A11 1.74955 0.00000 0.00000 -0.00426 -0.00427 1.74528 A12 2.01043 -0.00002 0.00000 -0.00069 -0.00068 2.00975 A13 2.01035 -0.00003 0.00000 -0.00067 -0.00066 2.00969 A14 2.26240 0.00005 0.00000 0.00136 0.00134 2.26374 A15 2.06267 0.00013 0.00000 0.00007 0.00008 2.06275 A16 2.18165 -0.00009 0.00000 0.00105 0.00103 2.18269 A17 2.02041 -0.00005 0.00000 -0.00002 -0.00002 2.02039 A18 1.74943 -0.00003 0.00000 -0.00408 -0.00409 1.74534 A19 2.06254 0.00015 0.00000 0.00026 0.00026 2.06280 A20 2.18170 -0.00010 0.00000 0.00061 0.00059 2.18229 A21 2.02054 -0.00006 0.00000 -0.00003 -0.00002 2.02051 A22 1.74930 0.00001 0.00000 -0.00397 -0.00398 1.74532 D1 -2.73337 -0.00005 0.00000 -0.01462 -0.01463 -2.74800 D2 0.19203 -0.00004 0.00000 -0.00665 -0.00665 0.18537 D3 0.40619 0.00001 0.00000 -0.01211 -0.01212 0.39408 D4 -2.95160 0.00002 0.00000 -0.00414 -0.00414 -2.95573 D5 -2.73844 0.00012 0.00000 -0.00887 -0.00888 -2.74731 D6 0.19031 0.00000 0.00000 -0.00509 -0.00509 0.18522 D7 0.40519 0.00006 0.00000 -0.01138 -0.01139 0.39379 D8 -2.94926 -0.00006 0.00000 -0.00760 -0.00760 -2.95686 D9 0.35164 0.00006 0.00000 0.01193 0.01194 0.36358 D10 -2.57839 0.00003 0.00000 0.00410 0.00410 -2.57429 D11 -2.35261 0.00003 0.00000 -0.01648 -0.01644 -2.36905 D12 0.35121 0.00005 0.00000 0.01296 0.01296 0.36417 D13 -2.58213 0.00015 0.00000 0.00925 0.00925 -2.57288 D14 -2.35176 -0.00002 0.00000 -0.01780 -0.01776 -2.36952 D15 0.18982 0.00002 0.00000 -0.00431 -0.00431 0.18551 D16 -2.73731 0.00008 0.00000 -0.01064 -0.01065 -2.74796 D17 -2.95021 -0.00003 0.00000 -0.00608 -0.00609 -2.95630 D18 0.40584 0.00003 0.00000 -0.01242 -0.01243 0.39341 D19 0.19280 -0.00007 0.00000 -0.00788 -0.00788 0.18492 D20 -2.73459 -0.00001 0.00000 -0.01270 -0.01271 -2.74730 D21 -2.95035 -0.00002 0.00000 -0.00610 -0.00610 -2.95645 D22 0.40545 0.00004 0.00000 -0.01092 -0.01094 0.39451 D23 0.35120 0.00006 0.00000 0.01299 0.01299 0.36419 D24 -2.58056 0.00010 0.00000 0.00678 0.00678 -2.57378 D25 0.35178 0.00005 0.00000 0.01171 0.01171 0.36349 D26 -2.58021 0.00009 0.00000 0.00696 0.00695 -2.57326 Item Value Threshold Converged? Maximum Force 0.000449 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.024582 0.001800 NO RMS Displacement 0.007605 0.001200 NO Predicted change in Energy=-4.518751D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.732996 0.000839 0.005147 2 1 0 2.811377 0.000650 0.008926 3 6 0 1.147512 -1.011393 -0.733996 4 1 0 0.164530 -0.985427 -1.130432 5 1 0 1.775487 -1.805452 -1.093961 6 6 0 1.142746 1.012891 0.740522 7 1 0 0.157217 0.986871 1.130547 8 1 0 1.768529 1.806485 1.105315 9 6 0 -1.732986 0.000571 -0.005178 10 1 0 -2.811369 0.000618 -0.008245 11 6 0 -1.142961 1.012657 -0.740734 12 1 0 -1.768755 1.806616 -1.104715 13 1 0 -0.157518 0.986898 -1.131010 14 6 0 -1.147285 -1.011775 0.733586 15 1 0 -1.775300 -1.805451 1.094319 16 1 0 -0.164233 -0.985605 1.129816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078388 0.000000 3 C 1.383379 2.084373 0.000000 4 H 2.173095 3.045699 1.060231 0.000000 5 H 2.114836 2.356148 1.074457 1.808025 0.000000 6 C 1.383264 2.084273 2.504386 2.907000 3.421805 7 H 2.172985 3.045526 2.906933 3.000340 3.919732 8 H 2.114708 2.355980 3.421865 3.919968 4.228824 9 C 3.465997 4.544385 3.138871 2.416393 4.093476 10 H 4.544385 5.622773 4.150135 3.329800 5.047764 11 C 3.138668 4.150053 3.056646 2.419449 4.072327 12 H 4.093273 5.047705 4.072250 3.396139 5.060514 13 H 2.416031 3.329636 2.419481 1.998445 3.396336 14 C 3.138794 4.149836 2.723947 2.279499 3.537294 15 H 4.093546 5.047542 3.537809 3.063478 4.170930 16 H 2.416078 3.329167 2.279284 2.284033 3.062654 6 7 8 9 10 6 C 0.000000 7 H 1.060219 0.000000 8 H 1.074462 1.807962 0.000000 9 C 3.138582 2.415684 4.093302 0.000000 10 H 4.149744 3.328971 5.047439 1.078388 0.000000 11 C 2.723707 2.278777 3.537631 1.383290 2.084310 12 H 3.537194 3.062311 4.170924 2.114725 2.356039 13 H 2.279034 2.283353 3.063091 2.173117 3.045698 14 C 3.056724 2.419481 4.072191 1.383351 2.084329 15 H 4.072250 3.396027 5.060131 2.114805 2.356051 16 H 2.419449 1.998497 3.395870 2.172956 3.045513 11 12 13 14 15 11 C 0.000000 12 H 1.074463 0.000000 13 H 1.060225 1.807959 0.000000 14 C 2.504388 3.421827 2.907069 0.000000 15 H 3.421843 4.228809 3.920016 1.074455 0.000000 16 H 2.906874 3.919709 3.000358 1.060224 1.808022 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.733001 -0.000118 -0.000057 2 1 0 2.811389 0.000129 -0.000625 3 6 0 1.145265 1.012114 0.737295 4 1 0 0.161108 0.986112 1.130803 5 1 0 1.772123 1.806221 1.099097 6 6 0 1.144999 -1.012232 -0.737146 7 1 0 0.160635 -0.986280 -1.130106 8 1 0 1.771908 -1.805808 -1.100039 9 6 0 -1.732995 -0.000034 -0.000057 10 1 0 -2.811383 -0.000138 -0.000203 11 6 0 -1.145111 -1.012058 0.737296 12 1 0 -1.771944 -1.806035 1.099443 13 1 0 -0.160836 -0.986230 1.130504 14 6 0 -1.145150 1.012312 -0.737115 15 1 0 -1.772130 1.805940 -1.099752 16 1 0 -0.160921 0.986179 -1.130415 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9373268 2.5290458 2.1976578 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4116619069 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\d)\chairguesspartdTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000098 0.000031 Ang= -0.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723862. 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) = -231.505015523 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029739 -0.000078391 -0.000022886 2 1 0.000000239 0.000008269 -0.000016359 3 6 0.000006624 0.000041158 0.000066368 4 1 0.000001449 0.000002407 -0.000016305 5 1 -0.000001095 0.000014320 -0.000013499 6 6 0.000021278 -0.000012604 0.000047660 7 1 0.000005169 0.000006023 0.000006553 8 1 -0.000007787 0.000007412 -0.000015303 9 6 0.000027976 -0.000041349 -0.000035336 10 1 -0.000000225 0.000006813 -0.000001538 11 6 -0.000038934 0.000018804 0.000018172 12 1 0.000002337 -0.000009595 -0.000007028 13 1 -0.000007835 -0.000015542 -0.000014952 14 6 0.000008379 0.000080646 0.000012777 15 1 0.000008955 -0.000008080 -0.000014582 16 1 0.000003209 -0.000020290 0.000006257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080646 RMS 0.000025922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065100 RMS 0.000015660 Search for a saddle point. Step number 14 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11562 0.00113 0.01300 0.01399 0.01509 Eigenvalues --- 0.01756 0.01813 0.01991 0.02064 0.02134 Eigenvalues --- 0.02549 0.02888 0.03260 0.03956 0.04385 Eigenvalues --- 0.06892 0.13860 0.14707 0.15793 0.15894 Eigenvalues --- 0.15898 0.15974 0.16000 0.16006 0.17349 Eigenvalues --- 0.17482 0.20074 0.22389 0.35068 0.36227 Eigenvalues --- 0.36233 0.36243 0.36244 0.36258 0.36288 Eigenvalues --- 0.36727 0.37428 0.37876 0.44168 0.45850 Eigenvalues --- 0.46319 0.48472 Eigenvectors required to have negative eigenvalues: R6 R10 D9 D25 D23 1 0.52196 -0.50123 0.23505 0.23503 -0.23308 D12 A11 A18 A7 A22 1 -0.23302 0.13265 0.13260 -0.12729 -0.12729 RFO step: Lambda0=2.686593309D-09 Lambda=-2.65978063D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00081021 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03786 0.00000 0.00000 -0.00001 -0.00001 2.03785 R2 2.61421 -0.00007 0.00000 -0.00016 -0.00016 2.61404 R3 2.61399 0.00002 0.00000 0.00003 0.00003 2.61402 R4 2.00355 0.00000 0.00000 -0.00002 -0.00002 2.00353 R5 2.03043 -0.00001 0.00000 -0.00002 -0.00002 2.03041 R6 5.14751 -0.00002 0.00000 0.00111 0.00111 5.14863 R7 3.77651 0.00000 0.00000 0.00038 0.00038 3.77689 R8 2.00352 -0.00001 0.00000 0.00000 0.00000 2.00352 R9 2.03044 0.00000 0.00000 -0.00002 -0.00002 2.03042 R10 5.14706 0.00004 0.00000 0.00133 0.00133 5.14839 R11 3.77661 -0.00002 0.00000 0.00005 0.00005 3.77666 R12 2.03786 0.00000 0.00000 -0.00001 -0.00001 2.03785 R13 2.61404 -0.00002 0.00000 -0.00008 -0.00008 2.61396 R14 2.61416 -0.00002 0.00000 -0.00004 -0.00004 2.61411 R15 2.03044 -0.00001 0.00000 -0.00002 -0.00002 2.03042 R16 2.00353 -0.00001 0.00000 -0.00003 -0.00003 2.00350 R17 2.03043 0.00000 0.00000 -0.00002 -0.00002 2.03041 R18 2.00353 0.00000 0.00000 0.00001 0.00001 2.00355 A1 2.00972 -0.00001 0.00000 -0.00008 -0.00008 2.00964 A2 2.00973 -0.00001 0.00000 -0.00004 -0.00004 2.00968 A3 2.26374 0.00002 0.00000 0.00012 0.00012 2.26386 A4 2.18249 0.00001 0.00000 -0.00002 -0.00002 2.18247 A5 2.06281 0.00000 0.00000 -0.00009 -0.00009 2.06272 A6 2.02051 -0.00001 0.00000 -0.00003 -0.00003 2.02048 A7 1.74537 0.00000 0.00000 -0.00041 -0.00041 1.74496 A8 2.18250 0.00001 0.00000 0.00032 0.00032 2.18281 A9 2.06276 0.00000 0.00000 -0.00005 -0.00005 2.06271 A10 2.02041 -0.00001 0.00000 0.00000 0.00000 2.02041 A11 1.74528 -0.00002 0.00000 -0.00028 -0.00028 1.74500 A12 2.00975 -0.00001 0.00000 -0.00010 -0.00010 2.00965 A13 2.00969 0.00000 0.00000 -0.00001 -0.00001 2.00968 A14 2.26374 0.00001 0.00000 0.00011 0.00011 2.26385 A15 2.06275 0.00001 0.00000 -0.00003 -0.00003 2.06272 A16 2.18269 -0.00001 0.00000 -0.00011 -0.00011 2.18257 A17 2.02039 0.00000 0.00000 0.00003 0.00003 2.02042 A18 1.74534 0.00000 0.00000 -0.00044 -0.00044 1.74490 A19 2.06280 -0.00001 0.00000 -0.00007 -0.00007 2.06273 A20 2.18229 0.00003 0.00000 0.00042 0.00042 2.18272 A21 2.02051 -0.00002 0.00000 -0.00004 -0.00004 2.02047 A22 1.74532 -0.00001 0.00000 -0.00026 -0.00026 1.74506 D1 -2.74800 0.00002 0.00000 0.00029 0.00029 -2.74771 D2 0.18537 0.00000 0.00000 -0.00058 -0.00058 0.18480 D3 0.39408 0.00001 0.00000 -0.00060 -0.00060 0.39348 D4 -2.95573 -0.00001 0.00000 -0.00146 -0.00146 -2.95720 D5 -2.74731 -0.00001 0.00000 -0.00182 -0.00182 -2.74914 D6 0.18522 0.00000 0.00000 -0.00028 -0.00028 0.18493 D7 0.39379 0.00000 0.00000 -0.00094 -0.00094 0.39285 D8 -2.95686 0.00002 0.00000 0.00060 0.00060 -2.95626 D9 0.36358 0.00001 0.00000 0.00105 0.00105 0.36463 D10 -2.57429 0.00003 0.00000 0.00190 0.00190 -2.57240 D11 -2.36905 0.00001 0.00000 -0.00166 -0.00166 -2.37071 D12 0.36417 0.00001 0.00000 0.00074 0.00074 0.36492 D13 -2.57288 -0.00001 0.00000 -0.00076 -0.00076 -2.57364 D14 -2.36952 0.00003 0.00000 -0.00050 -0.00050 -2.37003 D15 0.18551 0.00000 0.00000 -0.00097 -0.00097 0.18454 D16 -2.74796 0.00001 0.00000 -0.00031 -0.00031 -2.74827 D17 -2.95630 0.00000 0.00000 -0.00072 -0.00072 -2.95702 D18 0.39341 0.00002 0.00000 -0.00005 -0.00005 0.39336 D19 0.18492 0.00002 0.00000 0.00048 0.00048 0.18540 D20 -2.74730 -0.00001 0.00000 -0.00135 -0.00135 -2.74865 D21 -2.95645 0.00001 0.00000 0.00022 0.00022 -2.95623 D22 0.39451 -0.00001 0.00000 -0.00161 -0.00161 0.39290 D23 0.36419 0.00001 0.00000 0.00072 0.00072 0.36491 D24 -2.57378 0.00002 0.00000 0.00138 0.00138 -2.57241 D25 0.36349 0.00002 0.00000 0.00124 0.00124 0.36473 D26 -2.57326 -0.00001 0.00000 -0.00055 -0.00055 -2.57380 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002883 0.001800 NO RMS Displacement 0.000810 0.001200 YES Predicted change in Energy=-1.316697D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.733039 0.000608 0.005319 2 1 0 2.811420 0.001010 0.008003 3 6 0 1.147500 -1.011394 -0.733933 4 1 0 0.164211 -0.985628 -1.129595 5 1 0 1.775780 -1.804474 -1.095487 6 6 0 1.143028 1.012395 0.741280 7 1 0 0.157419 0.986840 1.131127 8 1 0 1.768868 1.806155 1.105591 9 6 0 -1.733055 0.000591 -0.005309 10 1 0 -2.811434 0.000427 -0.008977 11 6 0 -1.142960 1.012599 -0.740835 12 1 0 -1.768965 1.805784 -1.106109 13 1 0 -0.157223 0.987002 -1.130332 14 6 0 -1.147592 -1.011259 0.734280 15 1 0 -1.775640 -1.805066 1.094644 16 1 0 -0.164411 -0.985600 1.130241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078385 0.000000 3 C 1.383292 2.084241 0.000000 4 H 2.172996 3.045537 1.060221 0.000000 5 H 2.114692 2.355846 1.074445 1.807990 0.000000 6 C 1.383281 2.084257 2.504396 2.906949 3.421818 7 H 2.173172 3.045815 2.907172 3.000257 3.920247 8 H 2.114683 2.355879 3.421773 3.919825 4.228644 9 C 3.466111 4.544495 3.138887 2.415837 4.093736 10 H 4.544495 5.622880 4.150001 3.329047 5.047842 11 C 3.138828 4.149843 3.056600 2.419244 4.071944 12 H 4.093649 5.047611 4.071950 3.395541 5.059574 13 H 2.415733 3.328788 2.419302 1.998647 3.395594 14 C 3.138996 4.150415 2.724537 2.279368 3.538834 15 H 4.093644 5.048151 3.538130 3.062964 4.172441 16 H 2.416272 3.329923 2.279676 2.283605 3.064108 6 7 8 9 10 6 C 0.000000 7 H 1.060216 0.000000 8 H 1.074454 1.807953 0.000000 9 C 3.138949 2.416209 4.093608 0.000000 10 H 4.150269 3.329705 5.047977 1.078385 0.000000 11 C 2.724410 2.279450 3.538045 1.383247 2.084205 12 H 3.538646 3.063796 4.172274 2.114656 2.355791 13 H 2.279085 2.283242 3.062709 2.173000 3.045587 14 C 3.056496 2.419286 4.072030 1.383329 2.084301 15 H 4.072049 3.395997 5.060096 2.114736 2.355983 16 H 2.419230 1.998524 3.395890 2.173176 3.045784 11 12 13 14 15 11 C 0.000000 12 H 1.074453 0.000000 13 H 1.060208 1.807955 0.000000 14 C 2.504393 3.421822 2.907001 0.000000 15 H 3.421769 4.228664 3.919877 1.074447 0.000000 16 H 2.907110 3.920163 3.000233 1.060231 1.807997 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.733052 0.000061 0.000019 2 1 0 2.811436 -0.000300 0.000604 3 6 0 1.145236 1.012065 0.737459 4 1 0 0.160754 0.986274 1.130139 5 1 0 1.772387 1.805182 1.100888 6 6 0 1.145313 -1.011774 -0.737693 7 1 0 0.160889 -0.986271 -1.130526 8 1 0 1.772284 -1.805522 -1.100078 9 6 0 -1.733059 -0.000056 0.000141 10 1 0 -2.811444 0.000066 0.000540 11 6 0 -1.145157 -1.012016 0.737487 12 1 0 -1.772235 -1.805213 1.100889 13 1 0 -0.160606 -0.986368 1.129969 14 6 0 -1.145396 1.011792 -0.737704 15 1 0 -1.772379 1.805563 -1.099998 16 1 0 -0.161018 0.986158 -1.130683 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9374026 2.5283071 2.1977458 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4077097394 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\d)\chairguesspartdTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000009 -0.000032 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4723862. 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) = -231.505015502 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000812 0.000023840 0.000014402 2 1 0.000000880 -0.000008942 0.000021134 3 6 -0.000021982 0.000040429 -0.000041659 4 1 -0.000001172 -0.000018313 0.000005681 5 1 -0.000007129 -0.000021218 0.000018494 6 6 0.000023842 0.000028119 -0.000028577 7 1 -0.000001505 -0.000019698 0.000014695 8 1 0.000001277 -0.000007975 0.000013245 9 6 0.000002951 -0.000026695 0.000064194 10 1 -0.000000845 -0.000006978 0.000002933 11 6 -0.000000774 -0.000013320 -0.000060949 12 1 0.000006232 0.000015180 0.000017203 13 1 0.000005182 0.000007750 -0.000003055 14 6 0.000002607 -0.000011991 -0.000065517 15 1 -0.000003547 0.000009100 0.000019630 16 1 -0.000005206 0.000010713 0.000008146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065517 RMS 0.000022351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043630 RMS 0.000013509 Search for a saddle point. Step number 15 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11556 -0.00380 0.01300 0.01403 0.01726 Eigenvalues --- 0.01764 0.01977 0.02016 0.02112 0.02548 Eigenvalues --- 0.02659 0.02902 0.03564 0.03978 0.04348 Eigenvalues --- 0.06886 0.13863 0.14703 0.15800 0.15894 Eigenvalues --- 0.15898 0.15993 0.16006 0.16038 0.17345 Eigenvalues --- 0.17474 0.20072 0.22360 0.35069 0.36226 Eigenvalues --- 0.36233 0.36243 0.36244 0.36258 0.36289 Eigenvalues --- 0.36730 0.37435 0.37879 0.44174 0.45900 Eigenvalues --- 0.46346 0.48464 Eigenvectors required to have negative eigenvalues: R6 R10 D12 D23 D9 1 0.51999 -0.50314 -0.23458 -0.23449 0.23347 D25 A18 A11 A22 A7 1 0.23312 0.13354 0.13330 -0.12690 -0.12677 RFO step: Lambda0=4.462376996D-10 Lambda=-3.79618507D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.864 Iteration 1 RMS(Cart)= 0.08090507 RMS(Int)= 0.00441321 Iteration 2 RMS(Cart)= 0.00584064 RMS(Int)= 0.00164828 Iteration 3 RMS(Cart)= 0.00002801 RMS(Int)= 0.00164816 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00164816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03785 0.00000 0.00000 -0.00119 -0.00119 2.03667 R2 2.61404 0.00003 0.00000 0.00296 0.00292 2.61696 R3 2.61402 -0.00001 0.00000 -0.00432 -0.00406 2.60996 R4 2.00353 0.00000 0.00000 -0.00076 -0.00100 2.00253 R5 2.03041 0.00001 0.00000 0.00001 0.00001 2.03041 R6 5.14863 -0.00002 0.00000 0.17534 0.17518 5.32381 R7 3.77689 -0.00001 0.00000 0.03945 0.03923 3.81613 R8 2.00352 0.00001 0.00000 0.00027 0.00038 2.00389 R9 2.03042 0.00000 0.00000 -0.00108 -0.00108 2.02934 R10 5.14839 0.00001 0.00000 0.19669 0.19704 5.34543 R11 3.77666 0.00000 0.00000 0.06136 0.06118 3.83784 R12 2.03785 0.00000 0.00000 -0.00120 -0.00120 2.03665 R13 2.61396 0.00004 0.00000 0.00450 0.00463 2.61859 R14 2.61411 -0.00003 0.00000 -0.00651 -0.00644 2.60767 R15 2.03042 0.00000 0.00000 -0.00065 -0.00065 2.02977 R16 2.00350 0.00000 0.00000 0.00115 0.00099 2.00450 R17 2.03041 0.00000 0.00000 -0.00059 -0.00059 2.02982 R18 2.00355 0.00000 0.00000 -0.00188 -0.00186 2.00169 A1 2.00964 0.00000 0.00000 -0.00298 -0.00183 2.00782 A2 2.00968 -0.00001 0.00000 -0.00762 -0.00647 2.00322 A3 2.26386 0.00000 0.00000 0.01060 0.00829 2.27215 A4 2.18247 0.00002 0.00000 0.02574 0.02142 2.20388 A5 2.06272 0.00000 0.00000 -0.00517 -0.00594 2.05677 A6 2.02048 -0.00001 0.00000 -0.00029 -0.00103 2.01945 A7 1.74496 -0.00001 0.00000 -0.04795 -0.04864 1.69632 A8 2.18281 -0.00002 0.00000 0.00424 0.00220 2.18501 A9 2.06271 0.00001 0.00000 -0.00121 -0.00082 2.06188 A10 2.02041 0.00000 0.00000 0.00571 0.00636 2.02677 A11 1.74500 0.00001 0.00000 -0.05196 -0.05225 1.69276 A12 2.00965 0.00001 0.00000 -0.00308 -0.00194 2.00771 A13 2.00968 -0.00001 0.00000 -0.00849 -0.00733 2.00235 A14 2.26385 0.00000 0.00000 0.01157 0.00923 2.27308 A15 2.06272 0.00000 0.00000 -0.00567 -0.00654 2.05618 A16 2.18257 0.00001 0.00000 0.02294 0.01964 2.20221 A17 2.02042 0.00000 0.00000 0.00153 0.00070 2.02112 A18 1.74490 -0.00001 0.00000 -0.05085 -0.05069 1.69421 A19 2.06273 0.00001 0.00000 -0.00212 -0.00134 2.06139 A20 2.18272 -0.00001 0.00000 0.00668 0.00392 2.18664 A21 2.02047 0.00000 0.00000 0.00380 0.00486 2.02533 A22 1.74506 0.00001 0.00000 -0.04965 -0.05076 1.69430 D1 -2.74771 -0.00002 0.00000 -0.15509 -0.15703 -2.90475 D2 0.18480 0.00001 0.00000 -0.03584 -0.03620 0.14860 D3 0.39348 -0.00001 0.00000 -0.15575 -0.15737 0.23611 D4 -2.95720 0.00002 0.00000 -0.03649 -0.03653 -2.99373 D5 -2.74914 0.00003 0.00000 -0.10945 -0.11109 -2.86023 D6 0.18493 0.00000 0.00000 -0.05692 -0.05759 0.12734 D7 0.39285 0.00001 0.00000 -0.10879 -0.11076 0.28210 D8 -2.95626 -0.00001 0.00000 -0.05627 -0.05726 -3.01352 D9 0.36463 0.00001 0.00000 0.15405 0.15550 0.52012 D10 -2.57240 -0.00002 0.00000 0.03799 0.03752 -2.53487 D11 -2.37071 0.00002 0.00000 -0.16889 -0.16231 -2.53302 D12 0.36492 0.00000 0.00000 0.13140 0.13090 0.49582 D13 -2.57364 0.00002 0.00000 0.08074 0.07912 -2.49452 D14 -2.37003 -0.00001 0.00000 -0.20942 -0.20391 -2.57394 D15 0.18454 0.00001 0.00000 -0.04308 -0.04346 0.14108 D16 -2.74827 -0.00001 0.00000 -0.15404 -0.15601 -2.90428 D17 -2.95702 0.00001 0.00000 -0.03307 -0.03300 -2.99002 D18 0.39336 -0.00001 0.00000 -0.14403 -0.14556 0.24780 D19 0.18540 -0.00001 0.00000 -0.05789 -0.05861 0.12680 D20 -2.74865 0.00001 0.00000 -0.10794 -0.10958 -2.85824 D21 -2.95623 -0.00001 0.00000 -0.06790 -0.06903 -3.02526 D22 0.39290 0.00002 0.00000 -0.11795 -0.12001 0.27289 D23 0.36491 0.00000 0.00000 0.13504 0.13666 0.50157 D24 -2.57241 -0.00002 0.00000 0.02732 0.02693 -2.54548 D25 0.36473 0.00000 0.00000 0.14659 0.14588 0.51061 D26 -2.57380 0.00002 0.00000 0.09826 0.09650 -2.47731 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.263301 0.001800 NO RMS Displacement 0.083785 0.001200 NO Predicted change in Energy=-7.862253D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.752670 0.002614 0.010806 2 1 0 2.830089 -0.009414 0.034996 3 6 0 1.173588 -0.965543 -0.792381 4 1 0 0.162213 -0.996193 -1.107234 5 1 0 1.813474 -1.723374 -1.205513 6 6 0 1.167228 0.983731 0.786817 7 1 0 0.148536 1.003755 1.080664 8 1 0 1.805934 1.715570 1.244735 9 6 0 -1.751850 -0.003898 -0.005698 10 1 0 -2.829208 0.010090 0.019681 11 6 0 -1.171477 0.968501 -0.804300 12 1 0 -1.811819 1.725373 -1.217596 13 1 0 -0.159176 0.997435 -1.119841 14 6 0 -1.168812 -0.982793 0.772768 15 1 0 -1.809620 -1.711087 1.233977 16 1 0 -0.151784 -1.004777 1.068025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077757 0.000000 3 C 1.384837 2.083921 0.000000 4 H 2.185677 3.065286 1.059694 0.000000 5 H 2.112383 2.347344 1.074448 1.806963 0.000000 6 C 1.381132 2.077662 2.508700 2.918490 3.422781 7 H 2.172585 3.051337 2.904680 2.964266 3.928849 8 H 2.111785 2.342633 3.426086 3.948067 4.222571 9 C 3.504565 4.582123 3.178336 2.421088 4.136144 10 H 4.581893 5.659351 4.199248 3.351289 5.104948 11 C 3.185588 4.203958 3.039737 2.393850 4.039442 12 H 4.145172 5.111338 4.041595 3.363911 5.003674 13 H 2.433760 3.359032 2.395157 2.019406 3.361769 14 C 3.175952 4.181266 2.817238 2.303522 3.654598 15 H 4.137974 5.085287 3.682593 3.143321 4.367845 16 H 2.399894 3.308997 2.284570 2.197821 3.089918 6 7 8 9 10 6 C 0.000000 7 H 1.060415 0.000000 8 H 1.073882 1.811234 0.000000 9 C 3.181903 2.409774 4.144633 0.000000 10 H 4.184253 3.313610 5.088611 1.077747 0.000000 11 C 2.828679 2.301470 3.690750 1.385697 2.084602 12 H 3.666391 3.105756 4.376221 2.112503 2.346941 13 H 2.322688 2.221924 3.157308 2.186457 3.066338 14 C 3.053604 2.403451 4.043888 1.379919 2.076022 15 H 4.040250 3.350857 4.981398 2.110598 2.340197 16 H 2.402714 2.030899 3.356214 2.171370 3.049193 11 12 13 14 15 11 C 0.000000 12 H 1.074108 0.000000 13 H 1.060734 1.808501 0.000000 14 C 2.508923 3.421866 2.919355 0.000000 15 H 3.426658 4.221311 3.949749 1.074132 0.000000 16 H 2.905029 3.928549 2.965749 1.059248 1.809650 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.752578 0.001173 -0.004384 2 1 0 2.830091 0.015219 -0.022487 3 6 0 1.167153 0.968354 0.795374 4 1 0 0.153959 0.997150 1.104503 5 1 0 1.803272 1.727442 1.212000 6 6 0 1.173370 -0.981149 -0.783542 7 1 0 0.156394 -1.003125 -1.083136 8 1 0 1.816025 -1.711852 -1.237734 9 6 0 -1.751986 0.001112 -0.007680 10 1 0 -2.829155 -0.014900 -0.039143 11 6 0 -1.174312 -0.970084 0.794334 12 1 0 -1.815558 -1.728098 1.204121 13 1 0 -0.163757 -0.997075 1.115594 14 6 0 -1.166396 0.980990 -0.782986 15 1 0 -1.805952 1.708016 -1.247919 16 1 0 -0.147759 1.004841 -1.072496 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9371537 2.4105687 2.1927936 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3669140799 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\d)\chairguesspartdTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000082 0.000918 0.000144 Ang= -0.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723664. 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) = -231.504535141 A.U. after 15 cycles NFock= 15 Conv=0.56D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000362645 -0.001056364 -0.003192860 2 1 -0.000050449 -0.000273891 -0.000814034 3 6 0.001557164 -0.002479443 0.003348816 4 1 0.000068727 0.001445601 -0.000431965 5 1 0.000253217 0.000773697 -0.000755070 6 6 -0.002979758 -0.000647140 0.001466872 7 1 0.000365721 0.000781659 -0.000318263 8 1 -0.000009042 0.000377954 -0.000346945 9 6 -0.000606314 0.002881031 -0.003146585 10 1 0.000015674 0.000153920 -0.001101578 11 6 -0.000543779 0.001218201 0.003806516 12 1 -0.000243872 -0.000558778 -0.000861113 13 1 -0.000436980 -0.001216337 0.000162308 14 6 0.002013548 -0.000236983 0.002656583 15 1 0.000100933 -0.000514831 -0.000709298 16 1 0.000132566 -0.000648297 0.000236616 ------------------------------------------------------------------- Cartesian Forces: Max 0.003806516 RMS 0.001438804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003301815 RMS 0.000919069 Search for a saddle point. Step number 16 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 11 12 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11169 0.00091 0.01114 0.01349 0.01727 Eigenvalues --- 0.01814 0.01969 0.02056 0.02121 0.02498 Eigenvalues --- 0.02655 0.02909 0.03818 0.04061 0.04338 Eigenvalues --- 0.06784 0.13697 0.14021 0.15904 0.15941 Eigenvalues --- 0.15981 0.15987 0.16006 0.16092 0.17314 Eigenvalues --- 0.17473 0.19761 0.22256 0.35193 0.36205 Eigenvalues --- 0.36233 0.36243 0.36244 0.36258 0.36289 Eigenvalues --- 0.37141 0.37154 0.37925 0.44006 0.46029 Eigenvalues --- 0.46526 0.48450 Eigenvectors required to have negative eigenvalues: R6 R10 D23 D9 D12 1 0.51594 -0.49487 -0.23048 0.22989 -0.22724 D25 A11 A18 A22 A7 1 0.22678 0.15139 0.14908 -0.14427 -0.14183 RFO step: Lambda0=8.193283530D-08 Lambda=-7.23959217D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05029371 RMS(Int)= 0.00162025 Iteration 2 RMS(Cart)= 0.00202152 RMS(Int)= 0.00055301 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00055301 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03667 -0.00007 0.00000 0.00051 0.00051 2.03717 R2 2.61696 -0.00220 0.00000 -0.00343 -0.00352 2.61345 R3 2.60996 0.00230 0.00000 0.00497 0.00504 2.61501 R4 2.00253 0.00045 0.00000 0.00062 0.00052 2.00305 R5 2.03041 -0.00010 0.00000 -0.00002 -0.00002 2.03039 R6 5.32381 0.00001 0.00000 -0.10075 -0.10086 5.22295 R7 3.81613 0.00070 0.00000 -0.00878 -0.00878 3.80734 R8 2.00389 -0.00047 0.00000 -0.00043 -0.00032 2.00357 R9 2.02934 0.00010 0.00000 0.00078 0.00078 2.03012 R10 5.34543 -0.00102 0.00000 -0.11759 -0.11748 5.22795 R11 3.83784 -0.00047 0.00000 -0.03102 -0.03099 3.80685 R12 2.03665 -0.00004 0.00000 0.00055 0.00055 2.03719 R13 2.61859 -0.00281 0.00000 -0.00432 -0.00433 2.61426 R14 2.60767 0.00330 0.00000 0.00669 0.00668 2.61435 R15 2.02977 0.00008 0.00000 0.00054 0.00054 2.03031 R16 2.00450 0.00006 0.00000 -0.00116 -0.00122 2.00327 R17 2.02982 -0.00002 0.00000 0.00038 0.00038 2.03020 R18 2.00169 0.00002 0.00000 0.00160 0.00166 2.00335 A1 2.00782 -0.00064 0.00000 -0.00152 -0.00115 2.00666 A2 2.00322 0.00083 0.00000 0.00454 0.00491 2.00813 A3 2.27215 -0.00019 0.00000 -0.00301 -0.00376 2.26839 A4 2.20388 -0.00119 0.00000 -0.01320 -0.01481 2.18907 A5 2.05677 0.00038 0.00000 0.00497 0.00441 2.06119 A6 2.01945 0.00069 0.00000 0.00239 0.00181 2.02125 A7 1.69632 0.00091 0.00000 0.02308 0.02289 1.71921 A8 2.18501 0.00081 0.00000 0.00456 0.00409 2.18910 A9 2.06188 -0.00038 0.00000 -0.00120 -0.00106 2.06082 A10 2.02677 -0.00033 0.00000 -0.00568 -0.00545 2.02132 A11 1.69276 -0.00052 0.00000 0.02690 0.02689 1.71965 A12 2.00771 -0.00064 0.00000 -0.00155 -0.00119 2.00651 A13 2.00235 0.00102 0.00000 0.00550 0.00585 2.00820 A14 2.27308 -0.00038 0.00000 -0.00384 -0.00462 2.26847 A15 2.05618 0.00042 0.00000 0.00563 0.00500 2.06118 A16 2.20221 -0.00095 0.00000 -0.01287 -0.01405 2.18816 A17 2.02112 0.00042 0.00000 0.00119 0.00054 2.02166 A18 1.69421 0.00105 0.00000 0.02460 0.02484 1.71904 A19 2.06139 -0.00031 0.00000 -0.00098 -0.00066 2.06073 A20 2.18664 0.00057 0.00000 0.00416 0.00338 2.19002 A21 2.02533 -0.00015 0.00000 -0.00482 -0.00440 2.02093 A22 1.69430 -0.00050 0.00000 0.02583 0.02541 1.71971 D1 -2.90475 0.00093 0.00000 0.09310 0.09248 -2.81227 D2 0.14860 -0.00066 0.00000 0.00977 0.00976 0.15836 D3 0.23611 0.00091 0.00000 0.09795 0.09748 0.33359 D4 -2.99373 -0.00068 0.00000 0.01462 0.01477 -2.97896 D5 -2.86023 -0.00067 0.00000 0.05490 0.05446 -2.80577 D6 0.12734 0.00010 0.00000 0.03581 0.03561 0.16296 D7 0.28210 -0.00065 0.00000 0.05006 0.04946 0.33155 D8 -3.01352 0.00013 0.00000 0.03096 0.03061 -2.98291 D9 0.52012 -0.00089 0.00000 -0.09129 -0.09050 0.42963 D10 -2.53487 0.00068 0.00000 -0.00966 -0.00960 -2.54447 D11 -2.53302 -0.00154 0.00000 0.07357 0.07567 -2.45734 D12 0.49582 0.00003 0.00000 -0.06741 -0.06767 0.42815 D13 -2.49452 -0.00073 0.00000 -0.04899 -0.04953 -2.54405 D14 -2.57394 0.00106 0.00000 0.11850 0.11996 -2.45398 D15 0.14108 -0.00036 0.00000 0.02177 0.02174 0.16281 D16 -2.90428 0.00101 0.00000 0.10072 0.10009 -2.80419 D17 -2.99002 -0.00060 0.00000 0.00779 0.00799 -2.98203 D18 0.24780 0.00077 0.00000 0.08675 0.08634 0.33415 D19 0.12680 0.00007 0.00000 0.03136 0.03114 0.15794 D20 -2.85824 -0.00082 0.00000 0.04484 0.04439 -2.81385 D21 -3.02526 0.00031 0.00000 0.04526 0.04486 -2.98040 D22 0.27289 -0.00058 0.00000 0.05875 0.05811 0.33100 D23 0.50157 -0.00036 0.00000 -0.07475 -0.07388 0.42770 D24 -2.54548 0.00098 0.00000 0.00258 0.00266 -2.54282 D25 0.51061 -0.00039 0.00000 -0.08031 -0.08064 0.42997 D26 -2.47731 -0.00125 0.00000 -0.06736 -0.06794 -2.54524 Item Value Threshold Converged? Maximum Force 0.003302 0.000450 NO RMS Force 0.000919 0.000300 NO Maximum Displacement 0.159673 0.001800 NO RMS Displacement 0.049499 0.001200 NO Predicted change in Energy=-4.102336D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.740487 0.001396 0.004211 2 1 0 2.818503 -0.000952 0.007883 3 6 0 1.157008 -0.996294 -0.755255 4 1 0 0.157903 -0.994164 -1.109256 5 1 0 1.791478 -1.768377 -1.149910 6 6 0 1.153999 0.998805 0.763232 7 1 0 0.153580 0.996023 1.114333 8 1 0 1.787471 1.769528 1.161734 9 6 0 -1.740432 0.000599 -0.005412 10 1 0 -2.818440 -0.002004 -0.012627 11 6 0 -1.153880 0.999034 -0.762313 12 1 0 -1.787380 1.769178 -1.162161 13 1 0 -0.153045 0.996453 -1.111754 14 6 0 -1.157089 -0.996346 0.756004 15 1 0 -1.791753 -1.768724 1.149482 16 1 0 -0.158424 -0.994166 1.111717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078025 0.000000 3 C 1.382976 2.081742 0.000000 4 H 2.176125 3.051764 1.059968 0.000000 5 H 2.113455 2.349268 1.074438 1.808211 0.000000 6 C 1.383801 2.083420 2.507236 2.910385 3.424002 7 H 2.177138 3.052869 2.910593 2.984160 3.930829 8 H 2.113849 2.351382 3.423756 3.930761 4.226167 9 C 3.480933 4.558954 3.154555 2.410747 4.112607 10 H 4.558960 5.636981 4.164648 3.323492 5.066047 11 C 3.155979 4.168093 3.053127 2.411220 4.060040 12 H 4.114770 5.071147 4.059906 3.379791 5.032164 13 H 2.412671 3.328439 2.411301 2.014758 3.380372 14 C 3.155413 4.166033 2.763864 2.282193 3.594800 15 H 4.113599 5.067813 3.594421 3.082694 4.257552 16 H 2.413209 3.326713 2.283845 2.243387 3.084879 6 7 8 9 10 6 C 0.000000 7 H 1.060244 0.000000 8 H 1.074293 1.808358 0.000000 9 C 3.156732 2.414949 4.115512 0.000000 10 H 4.169394 3.331516 5.072659 1.078036 0.000000 11 C 2.766512 2.287195 3.598217 1.383407 2.082034 12 H 3.598934 3.089906 4.263807 2.113799 2.349808 13 H 2.285594 2.247105 3.087393 2.176123 3.051119 14 C 3.053164 2.411595 4.060187 1.383453 2.083170 15 H 4.060279 3.380738 5.032915 2.113509 2.350720 16 H 2.411603 2.014499 3.380387 2.177219 3.053559 11 12 13 14 15 11 C 0.000000 12 H 1.074395 0.000000 13 H 1.060087 1.808507 0.000000 14 C 2.507357 3.424142 2.909961 0.000000 15 H 3.423789 4.226165 3.929982 1.074333 0.000000 16 H 2.911317 3.931932 2.984362 1.060127 1.808074 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.740482 0.000036 0.001869 2 1 0 2.818503 0.002652 0.001933 3 6 0 1.154125 0.997551 0.759346 4 1 0 0.153801 0.995158 1.109884 5 1 0 1.787032 1.769777 1.156228 6 6 0 1.156875 -0.997489 -0.759218 7 1 0 0.157678 -0.994942 -1.113783 8 1 0 1.791916 -1.768039 -1.155552 9 6 0 -1.740450 -0.000033 -0.000570 10 1 0 -2.818478 0.002302 0.002909 11 6 0 -1.156276 -0.998351 0.758321 12 1 0 -1.790967 -1.768669 1.155941 13 1 0 -0.156659 -0.995536 1.111227 14 6 0 -1.154721 0.997087 -0.759922 15 1 0 -1.788209 1.769323 -1.155567 16 1 0 -0.154828 0.995169 -1.112173 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9346592 2.4792350 2.1954961 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9620159488 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\d)\chairguesspartdTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000037 -0.000623 -0.000222 Ang= 0.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723754. 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) = -231.504953318 A.U. after 14 cycles NFock= 14 Conv=0.34D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114698 0.000090961 0.000640930 2 1 -0.000004803 0.000242188 -0.000047629 3 6 -0.000174155 -0.000266945 -0.000142517 4 1 0.000115623 0.000286618 -0.000216051 5 1 0.000012227 0.000060245 0.000113424 6 6 0.000001596 -0.000168538 -0.000409481 7 1 0.000187318 -0.000277422 -0.000016373 8 1 0.000054319 0.000033779 -0.000085761 9 6 0.000128416 -0.000082493 -0.000121675 10 1 0.000012276 0.000024254 0.000281726 11 6 0.000214646 -0.000098470 0.000061635 12 1 -0.000000333 -0.000017324 0.000133633 13 1 -0.000097416 -0.000140926 -0.000040980 14 6 -0.000073359 -0.000096882 -0.000222933 15 1 -0.000057318 -0.000011400 -0.000085564 16 1 -0.000204340 0.000422354 0.000157616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000640930 RMS 0.000184893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000546808 RMS 0.000127067 Search for a saddle point. Step number 17 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11390 0.00047 0.01315 0.01397 0.01740 Eigenvalues --- 0.01776 0.01977 0.02063 0.02124 0.02482 Eigenvalues --- 0.02661 0.02917 0.03842 0.03982 0.04266 Eigenvalues --- 0.06830 0.13815 0.14440 0.15856 0.15928 Eigenvalues --- 0.15930 0.15990 0.16005 0.16135 0.17318 Eigenvalues --- 0.17479 0.19935 0.22310 0.35122 0.36218 Eigenvalues --- 0.36233 0.36243 0.36244 0.36258 0.36290 Eigenvalues --- 0.36932 0.37338 0.37901 0.44116 0.46078 Eigenvalues --- 0.46469 0.48445 Eigenvectors required to have negative eigenvalues: R6 R10 D12 D23 D9 1 -0.52334 0.49375 0.23288 0.23264 -0.23157 D25 A18 A11 A7 A22 1 -0.23144 -0.14328 -0.14302 0.13198 0.13194 RFO step: Lambda0=2.814333197D-09 Lambda=-2.34933837D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07223182 RMS(Int)= 0.00335828 Iteration 2 RMS(Cart)= 0.00475846 RMS(Int)= 0.00118741 Iteration 3 RMS(Cart)= 0.00001450 RMS(Int)= 0.00118737 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00118737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03717 -0.00001 0.00000 0.00121 0.00121 2.03838 R2 2.61345 0.00021 0.00000 0.00222 0.00231 2.61575 R3 2.61501 -0.00055 0.00000 -0.00297 -0.00293 2.61208 R4 2.00305 0.00000 0.00000 0.00119 0.00110 2.00415 R5 2.03039 -0.00008 0.00000 -0.00028 -0.00028 2.03012 R6 5.22295 0.00010 0.00000 -0.14862 -0.14845 5.07450 R7 3.80734 -0.00013 0.00000 -0.04817 -0.04834 3.75901 R8 2.00357 -0.00010 0.00000 -0.00056 -0.00079 2.00278 R9 2.03012 0.00002 0.00000 0.00089 0.00089 2.03101 R10 5.22795 -0.00015 0.00000 -0.16338 -0.16315 5.06480 R11 3.80685 -0.00013 0.00000 -0.04876 -0.04895 3.75790 R12 2.03719 -0.00001 0.00000 0.00112 0.00112 2.03831 R13 2.61426 -0.00010 0.00000 -0.00032 -0.00022 2.61404 R14 2.61435 -0.00032 0.00000 -0.00112 -0.00112 2.61323 R15 2.03031 -0.00006 0.00000 0.00004 0.00004 2.03035 R16 2.00327 -0.00003 0.00000 0.00030 0.00022 2.00350 R17 2.03020 0.00001 0.00000 0.00061 0.00061 2.03081 R18 2.00335 -0.00007 0.00000 0.00032 0.00006 2.00341 A1 2.00666 0.00014 0.00000 0.00688 0.00772 2.01439 A2 2.00813 -0.00019 0.00000 0.00036 0.00118 2.00931 A3 2.26839 0.00005 0.00000 -0.00718 -0.00899 2.25940 A4 2.18907 -0.00003 0.00000 -0.00970 -0.01172 2.17735 A5 2.06119 -0.00008 0.00000 0.00138 0.00124 2.06243 A6 2.02125 0.00010 0.00000 -0.00181 -0.00172 2.01953 A7 1.71921 0.00006 0.00000 0.04829 0.04734 1.76655 A8 2.18910 -0.00002 0.00000 -0.01173 -0.01352 2.17559 A9 2.06082 -0.00006 0.00000 0.00308 0.00302 2.06384 A10 2.02132 0.00008 0.00000 -0.00099 -0.00093 2.02039 A11 1.71965 0.00014 0.00000 0.04454 0.04385 1.76350 A12 2.00651 0.00013 0.00000 0.00708 0.00792 2.01443 A13 2.00820 -0.00017 0.00000 0.00054 0.00139 2.00960 A14 2.26847 0.00004 0.00000 -0.00758 -0.00937 2.25910 A15 2.06118 -0.00010 0.00000 0.00172 0.00176 2.06294 A16 2.18816 0.00006 0.00000 -0.00751 -0.00918 2.17898 A17 2.02166 0.00005 0.00000 -0.00281 -0.00254 2.01912 A18 1.71904 0.00006 0.00000 0.04827 0.04751 1.76655 A19 2.06073 -0.00004 0.00000 0.00320 0.00301 2.06374 A20 2.19002 -0.00009 0.00000 -0.01381 -0.01586 2.17416 A21 2.02093 0.00012 0.00000 0.00000 -0.00006 2.02088 A22 1.71971 0.00015 0.00000 0.04485 0.04406 1.76377 D1 -2.81227 0.00016 0.00000 0.13053 0.12913 -2.68314 D2 0.15836 0.00010 0.00000 0.05685 0.05648 0.21484 D3 0.33359 0.00000 0.00000 0.11071 0.10916 0.44275 D4 -2.97896 -0.00007 0.00000 0.03703 0.03651 -2.94245 D5 -2.80577 -0.00004 0.00000 0.10395 0.10245 -2.70332 D6 0.16296 -0.00004 0.00000 0.03473 0.03445 0.19741 D7 0.33155 0.00013 0.00000 0.12380 0.12238 0.45394 D8 -2.98291 0.00012 0.00000 0.05457 0.05439 -2.92852 D9 0.42963 -0.00014 0.00000 -0.12669 -0.12647 0.30315 D10 -2.54447 -0.00006 0.00000 -0.05481 -0.05571 -2.60019 D11 -2.45734 0.00024 0.00000 0.17064 0.17505 -2.28229 D12 0.42815 -0.00008 0.00000 -0.12239 -0.12151 0.30664 D13 -2.54405 -0.00006 0.00000 -0.05495 -0.05542 -2.59946 D14 -2.45398 -0.00001 0.00000 0.15314 0.15809 -2.29588 D15 0.16281 -0.00002 0.00000 0.03634 0.03591 0.19872 D16 -2.80419 -0.00010 0.00000 0.09760 0.09615 -2.70804 D17 -2.98203 0.00010 0.00000 0.05243 0.05192 -2.93011 D18 0.33415 0.00002 0.00000 0.11368 0.11216 0.44631 D19 0.15794 0.00010 0.00000 0.05883 0.05853 0.21646 D20 -2.81385 0.00023 0.00000 0.13636 0.13479 -2.67906 D21 -2.98040 -0.00002 0.00000 0.04273 0.04254 -2.93786 D22 0.33100 0.00011 0.00000 0.12025 0.11881 0.44981 D23 0.42770 -0.00003 0.00000 -0.12124 -0.12106 0.30664 D24 -2.54282 -0.00010 0.00000 -0.06163 -0.06257 -2.60539 D25 0.42997 -0.00016 0.00000 -0.12662 -0.12577 0.30420 D26 -2.54524 -0.00003 0.00000 -0.05098 -0.05150 -2.59675 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.211190 0.001800 NO RMS Displacement 0.069718 0.001200 NO Predicted change in Energy=-1.564033D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.723997 -0.002302 0.009902 2 1 0 2.802635 0.004550 0.012210 3 6 0 1.137959 -1.025658 -0.714875 4 1 0 0.173359 -0.980444 -1.153363 5 1 0 1.761902 -1.835980 -1.043776 6 6 0 1.129054 1.024170 0.719139 7 1 0 0.157798 0.981156 1.141094 8 1 0 1.747731 1.837175 1.052880 9 6 0 -1.724320 -0.000216 -0.005848 10 1 0 -2.802879 0.006752 0.004115 11 6 0 -1.130546 1.023364 -0.722235 12 1 0 -1.748858 1.838447 -1.050404 13 1 0 -0.161542 0.980339 -1.150270 14 6 0 -1.136762 -1.025642 0.712192 15 1 0 -1.759924 -1.835423 1.045077 16 1 0 -0.169618 -0.980298 1.144068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078663 0.000000 3 C 1.384197 2.088331 0.000000 4 H 2.171273 3.040044 1.060552 0.000000 5 H 2.115195 2.363425 1.074291 1.807601 0.000000 6 C 1.382252 2.083327 2.501655 2.904840 3.418893 7 H 2.167893 3.036989 2.903901 3.018716 3.909355 8 H 2.114721 2.356764 3.419444 3.909621 4.229449 9 C 3.448353 4.526993 3.122001 2.424628 4.074440 10 H 4.526889 5.605521 4.136789 3.342499 5.032987 11 C 3.120325 4.128838 3.056904 2.429256 4.079889 12 H 4.071035 5.020799 4.080367 3.413454 5.082017 13 H 2.422156 3.330146 2.429465 1.989180 3.412130 14 C 3.118393 4.131600 2.685308 2.280078 3.484583 15 H 4.070580 5.026854 3.485811 3.049871 4.094700 16 H 2.414247 3.329462 2.273211 2.322891 3.041319 6 7 8 9 10 6 C 0.000000 7 H 1.059827 0.000000 8 H 1.074765 1.807881 0.000000 9 C 3.117165 2.412661 4.068420 0.000000 10 H 4.123894 3.317800 5.015816 1.078628 0.000000 11 C 2.680178 2.265746 3.478189 1.383291 2.087530 12 H 3.475156 3.028688 4.080434 2.114801 2.361796 13 H 2.272058 2.313509 3.038645 2.171051 3.042554 14 C 3.055438 2.426331 4.078246 1.382861 2.084024 15 H 4.077953 3.408811 5.078551 2.115111 2.359018 16 H 2.425903 1.988595 3.409207 2.167941 3.034440 11 12 13 14 15 11 C 0.000000 12 H 1.074414 0.000000 13 H 1.060204 1.807179 0.000000 14 C 2.501209 3.418247 2.905818 0.000000 15 H 3.419381 4.229478 3.911890 1.074657 0.000000 16 H 2.901919 3.905769 3.017971 1.060161 1.808345 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.724086 0.000013 -0.005615 2 1 0 2.802718 -0.007978 -0.005121 3 6 0 1.137250 1.024123 0.717450 4 1 0 0.171467 0.980009 1.153440 5 1 0 1.761193 1.833847 1.047820 6 6 0 1.129902 -1.025962 -0.716207 7 1 0 0.159791 -0.982001 -1.140689 8 1 0 1.748583 -1.839682 -1.048191 9 6 0 -1.724260 0.001572 0.001182 10 1 0 -2.802797 -0.004258 -0.011580 11 6 0 -1.133430 -1.022501 0.719296 12 1 0 -1.753454 -1.836869 1.046008 13 1 0 -0.165496 -0.980419 1.149837 14 6 0 -1.133757 1.026244 -0.715519 15 1 0 -1.755197 1.836620 -1.050169 16 1 0 -0.165544 0.979797 -1.144874 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9403384 2.5810756 2.2043845 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9278864010 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\d)\chairguesspartdTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000165 -0.000817 0.000635 Ang= 0.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723862. 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) = -231.504929991 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000104493 0.000398497 -0.001976046 2 1 0.000044968 -0.000784403 0.000181957 3 6 0.000522929 0.000321043 0.000665735 4 1 -0.000182649 -0.000067249 0.000273902 5 1 -0.000020286 -0.000248975 -0.000228350 6 6 0.000110434 0.000241855 0.000990414 7 1 -0.000312154 0.000295046 0.000364463 8 1 -0.000193948 -0.000077173 0.000144408 9 6 -0.000112303 0.000825950 0.000306251 10 1 -0.000073813 -0.000089702 -0.000866344 11 6 -0.000798667 0.000077153 0.000128873 12 1 -0.000009861 0.000090974 -0.000304570 13 1 0.000179823 -0.000190129 -0.000194882 14 6 0.000266826 -0.000273459 0.000408579 15 1 0.000180570 0.000013252 0.000186372 16 1 0.000293640 -0.000532683 -0.000080762 ------------------------------------------------------------------- Cartesian Forces: Max 0.001976046 RMS 0.000465095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001217730 RMS 0.000331316 Search for a saddle point. Step number 18 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 8 9 10 12 13 14 15 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11643 0.00132 0.01156 0.01305 0.01686 Eigenvalues --- 0.01788 0.02019 0.02093 0.02286 0.02482 Eigenvalues --- 0.02762 0.02989 0.03802 0.03931 0.04280 Eigenvalues --- 0.06891 0.13877 0.14912 0.15747 0.15855 Eigenvalues --- 0.15872 0.15994 0.16006 0.16180 0.17331 Eigenvalues --- 0.17476 0.20206 0.22421 0.35042 0.36233 Eigenvalues --- 0.36233 0.36243 0.36245 0.36258 0.36290 Eigenvalues --- 0.36520 0.37564 0.37861 0.44286 0.46087 Eigenvalues --- 0.46379 0.48453 Eigenvectors required to have negative eigenvalues: R6 R10 D23 D12 D9 1 0.52014 -0.51040 -0.23629 -0.23573 0.23559 D25 D24 D26 A22 D13 1 0.23527 -0.12882 0.12526 -0.12525 -0.12445 RFO step: Lambda0=3.555391576D-08 Lambda=-1.73938253D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03136689 RMS(Int)= 0.00067031 Iteration 2 RMS(Cart)= 0.00097639 RMS(Int)= 0.00024490 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00024490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03838 0.00004 0.00000 -0.00050 -0.00050 2.03787 R2 2.61575 -0.00053 0.00000 -0.00143 -0.00139 2.61437 R3 2.61208 0.00122 0.00000 0.00212 0.00214 2.61421 R4 2.00415 -0.00006 0.00000 -0.00066 -0.00067 2.00348 R5 2.03012 0.00025 0.00000 0.00036 0.00036 2.03048 R6 5.07450 -0.00011 0.00000 0.06726 0.06730 5.14180 R7 3.75901 -0.00006 0.00000 0.01792 0.01786 3.77687 R8 2.00278 0.00026 0.00000 0.00090 0.00083 2.00361 R9 2.03101 -0.00013 0.00000 -0.00058 -0.00058 2.03043 R10 5.06480 0.00055 0.00000 0.07553 0.07559 5.14039 R11 3.75790 0.00001 0.00000 0.02024 0.02018 3.77808 R12 2.03831 0.00007 0.00000 -0.00044 -0.00044 2.03787 R13 2.61404 -0.00010 0.00000 -0.00012 -0.00009 2.61395 R14 2.61323 0.00108 0.00000 0.00142 0.00142 2.61465 R15 2.03035 0.00017 0.00000 0.00012 0.00012 2.03047 R16 2.00350 0.00011 0.00000 0.00003 0.00002 2.00352 R17 2.03081 -0.00006 0.00000 -0.00036 -0.00036 2.03045 R18 2.00341 0.00008 0.00000 0.00021 0.00014 2.00355 A1 2.01439 -0.00053 0.00000 -0.00478 -0.00466 2.00973 A2 2.00931 0.00056 0.00000 0.00066 0.00079 2.01009 A3 2.25940 -0.00002 0.00000 0.00434 0.00397 2.26336 A4 2.17735 -0.00002 0.00000 0.00506 0.00463 2.18198 A5 2.06243 0.00027 0.00000 0.00054 0.00051 2.06294 A6 2.01953 -0.00024 0.00000 0.00096 0.00099 2.02052 A7 1.76655 0.00000 0.00000 -0.02156 -0.02179 1.74476 A8 2.17559 0.00013 0.00000 0.00788 0.00750 2.18308 A9 2.06384 0.00014 0.00000 -0.00142 -0.00142 2.06242 A10 2.02039 -0.00026 0.00000 -0.00037 -0.00036 2.02003 A11 1.76350 -0.00021 0.00000 -0.01817 -0.01833 1.74518 A12 2.01443 -0.00045 0.00000 -0.00467 -0.00452 2.00991 A13 2.00960 0.00041 0.00000 0.00014 0.00028 2.00987 A14 2.25910 0.00004 0.00000 0.00466 0.00431 2.26341 A15 2.06294 0.00026 0.00000 -0.00031 -0.00028 2.06266 A16 2.17898 -0.00017 0.00000 0.00381 0.00348 2.18246 A17 2.01912 -0.00014 0.00000 0.00099 0.00108 2.02020 A18 1.76655 -0.00004 0.00000 -0.02130 -0.02148 1.74507 A19 2.06374 0.00014 0.00000 -0.00105 -0.00109 2.06265 A20 2.17416 0.00023 0.00000 0.00882 0.00838 2.18253 A21 2.02088 -0.00032 0.00000 -0.00053 -0.00056 2.02031 A22 1.76377 -0.00022 0.00000 -0.01872 -0.01888 1.74489 D1 -2.68314 -0.00029 0.00000 -0.06210 -0.06236 -2.74550 D2 0.21484 -0.00025 0.00000 -0.02906 -0.02915 0.18569 D3 0.44275 0.00033 0.00000 -0.04435 -0.04468 0.39807 D4 -2.94245 0.00037 0.00000 -0.01132 -0.01148 -2.95393 D5 -2.70332 0.00029 0.00000 -0.04210 -0.04240 -2.74572 D6 0.19741 0.00028 0.00000 -0.01136 -0.01141 0.18600 D7 0.45394 -0.00032 0.00000 -0.05976 -0.06003 0.39390 D8 -2.92852 -0.00033 0.00000 -0.02903 -0.02905 -2.95757 D9 0.30315 0.00030 0.00000 0.05803 0.05796 0.36111 D10 -2.60019 0.00020 0.00000 0.02580 0.02555 -2.57464 D11 -2.28229 -0.00043 0.00000 -0.08564 -0.08480 -2.36709 D12 0.30664 0.00017 0.00000 0.05536 0.05557 0.36221 D13 -2.59946 0.00013 0.00000 0.02548 0.02542 -2.57405 D14 -2.29588 0.00043 0.00000 -0.07082 -0.06979 -2.36567 D15 0.19872 0.00017 0.00000 -0.01348 -0.01360 0.18512 D16 -2.70804 0.00049 0.00000 -0.03700 -0.03729 -2.74533 D17 -2.93011 -0.00024 0.00000 -0.02684 -0.02699 -2.95710 D18 0.44631 0.00008 0.00000 -0.05036 -0.05068 0.39563 D19 0.21646 -0.00026 0.00000 -0.03074 -0.03081 0.18565 D20 -2.67906 -0.00049 0.00000 -0.06646 -0.06680 -2.74586 D21 -2.93786 0.00015 0.00000 -0.01745 -0.01746 -2.95531 D22 0.44981 -0.00009 0.00000 -0.05316 -0.05344 0.39637 D23 0.30664 0.00005 0.00000 0.05525 0.05516 0.36180 D24 -2.60539 0.00031 0.00000 0.03242 0.03215 -2.57324 D25 0.30420 0.00035 0.00000 0.05710 0.05729 0.36149 D26 -2.59675 0.00007 0.00000 0.02228 0.02219 -2.57456 Item Value Threshold Converged? Maximum Force 0.001218 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.099902 0.001800 NO RMS Displacement 0.031852 0.001200 NO Predicted change in Energy=-9.317908D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.732033 0.001498 0.004366 2 1 0 2.810426 0.001741 0.007204 3 6 0 1.146266 -1.012257 -0.732620 4 1 0 0.163649 -0.985955 -1.129844 5 1 0 1.774093 -1.806903 -1.091626 6 6 0 1.141511 1.013520 0.739787 7 1 0 0.156774 0.986966 1.131901 8 1 0 1.767148 1.807917 1.103072 9 6 0 -1.731986 0.000795 -0.005139 10 1 0 -2.810375 0.000778 -0.008874 11 6 0 -1.141391 1.013493 -0.739310 12 1 0 -1.767020 1.807609 -1.103270 13 1 0 -0.156437 0.986881 -1.130735 14 6 0 -1.146342 -1.012563 0.732772 15 1 0 -1.774399 -1.807120 1.091523 16 1 0 -0.163964 -0.986412 1.130700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078397 0.000000 3 C 1.383463 2.084457 0.000000 4 H 2.172861 3.045300 1.060196 0.000000 5 H 2.115014 2.356397 1.074484 1.808023 0.000000 6 C 1.383383 2.084622 2.504351 2.906825 3.421844 7 H 2.173458 3.045895 2.907305 3.001325 3.919884 8 H 2.114600 2.356188 3.421789 3.919546 4.228908 9 C 3.464032 4.542429 3.136851 2.414968 4.091554 10 H 4.542428 5.620824 4.147898 3.327918 5.045534 11 C 3.135882 4.147021 3.055664 2.419388 4.071708 12 H 4.090510 5.044534 4.071396 3.395908 5.060071 13 H 2.413660 3.326812 2.419108 1.998634 3.396131 14 C 3.137505 4.148647 2.720923 2.277306 3.533885 15 H 4.092441 5.046617 3.534061 3.060198 4.166285 16 H 2.416485 3.329517 2.278010 2.284161 3.060719 6 7 8 9 10 6 C 0.000000 7 H 1.060267 0.000000 8 H 1.074460 1.807788 0.000000 9 C 3.136481 2.415120 4.091181 0.000000 10 H 4.147716 3.328349 5.045384 1.078396 0.000000 11 C 2.720178 2.277579 3.533423 1.383245 2.084380 12 H 3.533694 3.061116 4.166328 2.114639 2.356042 13 H 2.276890 2.284211 3.060093 2.172944 3.045384 14 C 3.056032 2.419820 4.071935 1.383613 2.084684 15 H 4.072132 3.396760 5.060749 2.114952 2.356398 16 H 2.420084 1.999273 3.396797 2.173338 3.045762 11 12 13 14 15 11 C 0.000000 12 H 1.074477 0.000000 13 H 1.060215 1.807852 0.000000 14 C 2.504387 3.421939 2.906948 0.000000 15 H 3.421769 4.228881 3.919524 1.074467 0.000000 16 H 2.907219 3.920072 3.001338 1.060234 1.807926 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.732029 -0.000284 0.000476 2 1 0 2.810426 -0.000211 0.000664 3 6 0 1.143899 1.013319 0.735786 4 1 0 0.160179 0.986739 1.130253 5 1 0 1.770482 1.808160 1.096529 6 6 0 1.143870 -1.012500 -0.736569 7 1 0 0.160230 -0.986247 -1.131445 8 1 0 1.770758 -1.806723 -1.098075 9 6 0 -1.732003 -0.000599 0.000262 10 1 0 -2.810399 -0.000899 0.000971 11 6 0 -1.143173 -1.013103 0.736116 12 1 0 -1.769588 -1.807393 1.098343 13 1 0 -0.159329 -0.986190 1.130302 14 6 0 -1.144589 1.012910 -0.736032 15 1 0 -1.771870 1.807272 -1.096567 16 1 0 -0.161091 0.987037 -1.131202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9370611 2.5333985 2.1991048 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4601079761 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\d)\chairguesspartdTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000137 0.000442 -0.000650 Ang= -0.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723862. 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) = -231.505014522 A.U. after 13 cycles NFock= 13 Conv=0.79D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162861 -0.000207319 0.000195009 2 1 -0.000012629 0.000045964 0.000005790 3 6 0.000074416 0.000166708 -0.000070557 4 1 0.000002565 -0.000027860 -0.000052197 5 1 -0.000006059 0.000023672 -0.000004817 6 6 0.000178272 0.000028509 -0.000019656 7 1 0.000060450 -0.000091290 0.000005003 8 1 -0.000004795 0.000036261 -0.000014529 9 6 0.000156728 -0.000231447 0.000121836 10 1 0.000012592 -0.000001338 0.000022258 11 6 -0.000098387 -0.000001388 -0.000162815 12 1 0.000015534 0.000030951 0.000041059 13 1 -0.000048011 -0.000011658 -0.000029277 14 6 -0.000171091 0.000200907 -0.000063408 15 1 0.000006709 -0.000007830 -0.000005618 16 1 -0.000003434 0.000047158 0.000031920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231447 RMS 0.000092632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233742 RMS 0.000055188 Search for a saddle point. Step number 19 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11515 0.00139 0.01301 0.01399 0.01725 Eigenvalues --- 0.01778 0.02007 0.02092 0.02212 0.02437 Eigenvalues --- 0.02766 0.03017 0.03889 0.03983 0.04340 Eigenvalues --- 0.06834 0.13837 0.14719 0.15799 0.15894 Eigenvalues --- 0.15897 0.15986 0.16008 0.16175 0.17300 Eigenvalues --- 0.17470 0.20081 0.22335 0.35073 0.36227 Eigenvalues --- 0.36234 0.36243 0.36245 0.36259 0.36289 Eigenvalues --- 0.36719 0.37483 0.37883 0.44213 0.46117 Eigenvalues --- 0.46457 0.48447 Eigenvectors required to have negative eigenvalues: R6 R10 D12 D23 D9 1 0.52427 -0.49987 -0.23541 -0.23513 0.23364 D25 A18 A11 D24 A22 1 0.23359 0.13425 0.13320 -0.12755 -0.12654 RFO step: Lambda0=4.199913521D-09 Lambda=-2.35148893D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00246580 RMS(Int)= 0.00000295 Iteration 2 RMS(Cart)= 0.00000379 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03787 -0.00001 0.00000 -0.00004 -0.00004 2.03783 R2 2.61437 -0.00007 0.00000 -0.00023 -0.00023 2.61413 R3 2.61421 -0.00009 0.00000 -0.00025 -0.00025 2.61396 R4 2.00348 0.00000 0.00000 0.00008 0.00008 2.00356 R5 2.03048 -0.00002 0.00000 -0.00007 -0.00007 2.03041 R6 5.14180 0.00005 0.00000 0.00687 0.00687 5.14867 R7 3.77687 -0.00003 0.00000 -0.00003 -0.00003 3.77684 R8 2.00361 -0.00007 0.00000 -0.00016 -0.00016 2.00345 R9 2.03043 0.00002 0.00000 0.00001 0.00001 2.03045 R10 5.14039 0.00014 0.00000 0.00778 0.00778 5.14817 R11 3.77808 -0.00005 0.00000 -0.00133 -0.00133 3.77675 R12 2.03787 -0.00001 0.00000 -0.00004 -0.00004 2.03783 R13 2.61395 0.00006 0.00000 0.00010 0.00010 2.61406 R14 2.61465 -0.00023 0.00000 -0.00063 -0.00063 2.61402 R15 2.03047 0.00000 0.00000 -0.00003 -0.00003 2.03044 R16 2.00352 -0.00005 0.00000 -0.00001 -0.00001 2.00351 R17 2.03045 0.00000 0.00000 -0.00002 -0.00002 2.03042 R18 2.00355 -0.00001 0.00000 -0.00005 -0.00004 2.00351 A1 2.00973 -0.00001 0.00000 -0.00001 -0.00001 2.00971 A2 2.01009 -0.00009 0.00000 -0.00050 -0.00050 2.00960 A3 2.26336 0.00010 0.00000 0.00051 0.00051 2.26388 A4 2.18198 0.00006 0.00000 0.00071 0.00071 2.18269 A5 2.06294 -0.00003 0.00000 -0.00032 -0.00032 2.06262 A6 2.02052 -0.00003 0.00000 -0.00008 -0.00008 2.02043 A7 1.74476 -0.00001 0.00000 0.00017 0.00017 1.74493 A8 2.18308 -0.00003 0.00000 -0.00050 -0.00050 2.18258 A9 2.06242 0.00003 0.00000 0.00036 0.00036 2.06278 A10 2.02003 0.00000 0.00000 0.00043 0.00043 2.02046 A11 1.74518 0.00001 0.00000 -0.00045 -0.00045 1.74473 A12 2.00991 -0.00003 0.00000 -0.00018 -0.00018 2.00972 A13 2.00987 -0.00006 0.00000 -0.00026 -0.00026 2.00961 A14 2.26341 0.00009 0.00000 0.00045 0.00045 2.26385 A15 2.06266 0.00001 0.00000 0.00005 0.00005 2.06271 A16 2.18246 0.00001 0.00000 0.00028 0.00028 2.18274 A17 2.02020 -0.00001 0.00000 0.00022 0.00022 2.02042 A18 1.74507 -0.00001 0.00000 -0.00012 -0.00012 1.74495 A19 2.06265 0.00000 0.00000 0.00009 0.00009 2.06273 A20 2.18253 0.00002 0.00000 0.00002 0.00002 2.18255 A21 2.02031 -0.00002 0.00000 0.00020 0.00020 2.02051 A22 1.74489 0.00001 0.00000 -0.00017 -0.00017 1.74472 D1 -2.74550 0.00001 0.00000 -0.00276 -0.00276 -2.74826 D2 0.18569 0.00003 0.00000 -0.00098 -0.00098 0.18471 D3 0.39807 -0.00006 0.00000 -0.00542 -0.00542 0.39265 D4 -2.95393 -0.00004 0.00000 -0.00364 -0.00364 -2.95757 D5 -2.74572 0.00000 0.00000 -0.00328 -0.00328 -2.74899 D6 0.18600 0.00000 0.00000 -0.00150 -0.00150 0.18450 D7 0.39390 0.00008 0.00000 -0.00062 -0.00062 0.39328 D8 -2.95757 0.00008 0.00000 0.00116 0.00116 -2.95641 D9 0.36111 0.00003 0.00000 0.00372 0.00372 0.36483 D10 -2.57464 0.00002 0.00000 0.00201 0.00201 -2.57263 D11 -2.36709 0.00014 0.00000 -0.00322 -0.00321 -2.37030 D12 0.36221 0.00004 0.00000 0.00297 0.00297 0.36517 D13 -2.57405 0.00003 0.00000 0.00123 0.00123 -2.57282 D14 -2.36567 0.00002 0.00000 -0.00540 -0.00539 -2.37106 D15 0.18512 0.00004 0.00000 -0.00023 -0.00023 0.18489 D16 -2.74533 -0.00001 0.00000 -0.00351 -0.00351 -2.74885 D17 -2.95710 0.00006 0.00000 0.00037 0.00037 -2.95673 D18 0.39563 0.00001 0.00000 -0.00292 -0.00292 0.39271 D19 0.18565 0.00003 0.00000 -0.00081 -0.00081 0.18484 D20 -2.74586 0.00003 0.00000 -0.00261 -0.00261 -2.74846 D21 -2.95531 0.00001 0.00000 -0.00140 -0.00140 -2.95672 D22 0.39637 0.00001 0.00000 -0.00320 -0.00320 0.39317 D23 0.36180 0.00005 0.00000 0.00346 0.00346 0.36526 D24 -2.57324 0.00000 0.00000 0.00026 0.00026 -2.57297 D25 0.36149 0.00003 0.00000 0.00334 0.00334 0.36483 D26 -2.57456 0.00002 0.00000 0.00159 0.00159 -2.57296 Item Value Threshold Converged? Maximum Force 0.000234 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.007418 0.001800 NO RMS Displacement 0.002468 0.001200 NO Predicted change in Energy=-1.174140D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.732966 0.000514 0.005539 2 1 0 2.811336 0.000724 0.008889 3 6 0 1.147597 -1.011280 -0.734221 4 1 0 0.164391 -0.985636 -1.130145 5 1 0 1.775998 -1.804368 -1.095551 6 6 0 1.142802 1.012496 0.741048 7 1 0 0.157011 0.986950 1.130334 8 1 0 1.768643 1.805970 1.106018 9 6 0 -1.733000 0.000570 -0.005165 10 1 0 -2.811369 0.000583 -0.008257 11 6 0 -1.143018 1.012406 -0.741116 12 1 0 -1.768976 1.805871 -1.105881 13 1 0 -0.157327 0.986917 -1.130743 14 6 0 -1.147419 -1.011344 0.734154 15 1 0 -1.775559 -1.804727 1.095309 16 1 0 -0.164090 -0.985657 1.129694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078374 0.000000 3 C 1.383340 2.084320 0.000000 4 H 2.173177 3.045755 1.060240 0.000000 5 H 2.114675 2.355859 1.074446 1.807981 0.000000 6 C 1.383248 2.084165 2.504419 2.907092 3.421806 7 H 2.172984 3.045607 2.907018 3.000153 3.920094 8 H 2.114710 2.355803 3.421853 3.920091 4.228652 9 C 3.465983 4.544357 3.138981 2.416252 4.093874 10 H 4.544357 5.622731 4.150218 3.329626 5.048167 11 C 3.138902 4.150050 3.056513 2.419264 4.071915 12 H 4.093675 5.047824 4.071962 3.395734 5.059721 13 H 2.416058 3.329309 2.419266 1.998617 3.395623 14 C 3.138687 4.149943 2.724559 2.279719 3.538795 15 H 4.093439 5.047729 3.538584 3.063815 4.172939 16 H 2.415591 3.329010 2.279333 2.283588 3.063649 6 7 8 9 10 6 C 0.000000 7 H 1.060180 0.000000 8 H 1.074468 1.807967 0.000000 9 C 3.138640 2.415459 4.093373 0.000000 10 H 4.149807 3.328752 5.047529 1.078374 0.000000 11 C 2.724294 2.278826 3.538278 1.383299 2.084290 12 H 3.538226 3.062796 4.172199 2.114707 2.355935 13 H 2.279165 2.282823 3.063218 2.173143 3.045779 14 C 3.056319 2.419023 4.071726 1.383281 2.084203 15 H 4.071741 3.395513 5.059507 2.114699 2.355824 16 H 2.419014 1.998570 3.395467 2.173022 3.045601 11 12 13 14 15 11 C 0.000000 12 H 1.074460 0.000000 13 H 1.060210 1.807959 0.000000 14 C 2.504397 3.421807 2.907089 0.000000 15 H 3.421813 4.228676 3.920110 1.074453 0.000000 16 H 2.906972 3.919959 3.000111 1.060211 1.808007 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.732983 -0.000017 -0.000298 2 1 0 2.811357 -0.000281 -0.000401 3 6 0 1.145440 1.011829 0.737665 4 1 0 0.161045 0.986246 1.130628 5 1 0 1.772789 1.804897 1.100860 6 6 0 1.144985 -1.011993 -0.737548 7 1 0 0.160372 -0.986411 -1.129802 8 1 0 1.771883 -1.805510 -1.100607 9 6 0 -1.732999 0.000099 -0.000028 10 1 0 -2.811374 0.000139 -0.000183 11 6 0 -1.145286 -1.011744 0.737727 12 1 0 -1.772379 -1.805166 1.100631 13 1 0 -0.160772 -0.986291 1.130319 14 6 0 -1.145145 1.011960 -0.737613 15 1 0 -1.772156 1.805363 -1.100682 16 1 0 -0.160632 0.986212 -1.130190 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9373933 2.5284136 2.1979188 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4107355068 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\d)\chairguesspartdTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 0.000066 0.000155 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4723862. 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) = -231.505015519 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004367 0.000005765 -0.000096485 2 1 0.000006514 -0.000023132 0.000005368 3 6 0.000021040 0.000040313 0.000017111 4 1 0.000007275 0.000004129 0.000011117 5 1 -0.000008775 -0.000021554 0.000015073 6 6 0.000008470 0.000005807 0.000050453 7 1 -0.000012929 0.000006859 0.000032547 8 1 -0.000006948 -0.000007455 -0.000008228 9 6 0.000005941 -0.000003989 -0.000026520 10 1 -0.000006927 0.000006938 -0.000011454 11 6 -0.000030813 0.000010782 0.000009330 12 1 0.000003180 -0.000003324 0.000000963 13 1 0.000001993 -0.000013732 -0.000016181 14 6 0.000010418 0.000009062 0.000011220 15 1 0.000005555 -0.000001651 -0.000001448 16 1 0.000000374 -0.000014819 0.000007134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096485 RMS 0.000020727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044455 RMS 0.000013512 Search for a saddle point. Step number 20 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11471 0.00140 0.01303 0.01422 0.01709 Eigenvalues --- 0.01787 0.02044 0.02155 0.02199 0.02448 Eigenvalues --- 0.02811 0.03154 0.03774 0.04132 0.04425 Eigenvalues --- 0.06821 0.13834 0.14702 0.15809 0.15898 Eigenvalues --- 0.15900 0.15977 0.16010 0.16346 0.17280 Eigenvalues --- 0.17449 0.20074 0.22318 0.35098 0.36226 Eigenvalues --- 0.36234 0.36243 0.36249 0.36260 0.36290 Eigenvalues --- 0.36731 0.37480 0.37892 0.44225 0.46264 Eigenvalues --- 0.46460 0.48414 Eigenvectors required to have negative eigenvalues: R6 R10 D23 D25 D9 1 0.52799 -0.49486 -0.23539 0.23505 0.23474 D12 A11 A18 D13 A22 1 -0.23456 0.13502 0.13496 -0.12583 -0.12582 RFO step: Lambda0=6.957432547D-11 Lambda=-1.43230469D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041984 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03783 0.00001 0.00000 0.00002 0.00002 2.03786 R2 2.61413 -0.00004 0.00000 -0.00006 -0.00006 2.61408 R3 2.61396 0.00004 0.00000 0.00005 0.00005 2.61401 R4 2.00356 -0.00001 0.00000 -0.00004 -0.00004 2.00352 R5 2.03041 0.00001 0.00000 0.00001 0.00001 2.03042 R6 5.14867 -0.00001 0.00000 -0.00059 -0.00059 5.14808 R7 3.77684 -0.00001 0.00000 -0.00052 -0.00052 3.77632 R8 2.00345 0.00002 0.00000 0.00007 0.00007 2.00352 R9 2.03045 -0.00001 0.00000 -0.00003 -0.00003 2.03042 R10 5.14817 0.00002 0.00000 -0.00039 -0.00039 5.14778 R11 3.77675 0.00000 0.00000 -0.00023 -0.00023 3.77652 R12 2.03783 0.00001 0.00000 0.00002 0.00002 2.03786 R13 2.61406 -0.00001 0.00000 -0.00006 -0.00006 2.61400 R14 2.61402 0.00002 0.00000 0.00006 0.00006 2.61409 R15 2.03044 0.00000 0.00000 -0.00001 -0.00001 2.03043 R16 2.00351 0.00000 0.00000 0.00001 0.00001 2.00351 R17 2.03042 0.00000 0.00000 -0.00001 -0.00001 2.03042 R18 2.00351 0.00000 0.00000 0.00003 0.00003 2.00353 A1 2.00971 -0.00002 0.00000 -0.00004 -0.00004 2.00967 A2 2.00960 0.00002 0.00000 0.00011 0.00011 2.00971 A3 2.26388 0.00000 0.00000 -0.00007 -0.00007 2.26380 A4 2.18269 0.00000 0.00000 -0.00016 -0.00016 2.18252 A5 2.06262 0.00001 0.00000 0.00015 0.00015 2.06277 A6 2.02043 -0.00001 0.00000 0.00005 0.00005 2.02048 A7 1.74493 0.00000 0.00000 0.00022 0.00022 1.74515 A8 2.18258 0.00001 0.00000 0.00006 0.00006 2.18264 A9 2.06278 0.00000 0.00000 -0.00005 -0.00005 2.06273 A10 2.02046 0.00000 0.00000 -0.00005 -0.00005 2.02041 A11 1.74473 -0.00001 0.00000 0.00038 0.00038 1.74511 A12 2.00972 -0.00002 0.00000 -0.00003 -0.00003 2.00969 A13 2.00961 0.00001 0.00000 0.00007 0.00007 2.00969 A14 2.26385 0.00001 0.00000 -0.00004 -0.00004 2.26381 A15 2.06271 0.00000 0.00000 0.00003 0.00003 2.06274 A16 2.18274 0.00000 0.00000 -0.00013 -0.00013 2.18261 A17 2.02042 0.00000 0.00000 0.00000 0.00000 2.02042 A18 1.74495 -0.00001 0.00000 0.00020 0.00020 1.74515 A19 2.06273 0.00000 0.00000 0.00001 0.00001 2.06275 A20 2.18255 0.00001 0.00000 0.00000 0.00000 2.18255 A21 2.02051 -0.00001 0.00000 -0.00004 -0.00004 2.02047 A22 1.74472 0.00000 0.00000 0.00039 0.00039 1.74511 D1 -2.74826 -0.00001 0.00000 0.00029 0.00029 -2.74797 D2 0.18471 0.00001 0.00000 0.00047 0.00047 0.18518 D3 0.39265 0.00002 0.00000 0.00101 0.00101 0.39366 D4 -2.95757 0.00004 0.00000 0.00119 0.00119 -2.95637 D5 -2.74899 0.00002 0.00000 0.00081 0.00081 -2.74818 D6 0.18450 0.00002 0.00000 0.00057 0.00057 0.18507 D7 0.39328 -0.00001 0.00000 0.00009 0.00009 0.39337 D8 -2.95641 -0.00001 0.00000 -0.00015 -0.00015 -2.95656 D9 0.36483 0.00001 0.00000 -0.00054 -0.00054 0.36429 D10 -2.57263 0.00000 0.00000 -0.00073 -0.00073 -2.57336 D11 -2.37030 -0.00001 0.00000 0.00046 0.00046 -2.36984 D12 0.36517 0.00000 0.00000 -0.00060 -0.00060 0.36457 D13 -2.57282 0.00000 0.00000 -0.00036 -0.00036 -2.57319 D14 -2.37106 0.00003 0.00000 0.00120 0.00120 -2.36987 D15 0.18489 0.00000 0.00000 0.00009 0.00009 0.18498 D16 -2.74885 0.00001 0.00000 0.00064 0.00064 -2.74820 D17 -2.95673 0.00000 0.00000 0.00019 0.00019 -2.95654 D18 0.39271 0.00001 0.00000 0.00075 0.00075 0.39346 D19 0.18484 0.00001 0.00000 0.00034 0.00034 0.18518 D20 -2.74846 0.00000 0.00000 0.00054 0.00054 -2.74792 D21 -2.95672 0.00001 0.00000 0.00023 0.00023 -2.95649 D22 0.39317 0.00000 0.00000 0.00043 0.00043 0.39360 D23 0.36526 -0.00001 0.00000 -0.00075 -0.00075 0.36451 D24 -2.57297 0.00000 0.00000 -0.00021 -0.00021 -2.57318 D25 0.36483 0.00001 0.00000 -0.00052 -0.00052 0.36432 D26 -2.57296 0.00000 0.00000 -0.00032 -0.00032 -2.57329 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001498 0.001800 YES RMS Displacement 0.000420 0.001200 YES Predicted change in Energy=-7.158281D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0784 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3833 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3832 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0602 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0744 -DE/DX = 0.0 ! ! R6 R(3,14) 2.7246 -DE/DX = 0.0 ! ! R7 R(4,13) 1.9986 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0602 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0745 -DE/DX = 0.0 ! ! R10 R(6,11) 2.7243 -DE/DX = 0.0 ! ! R11 R(7,16) 1.9986 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0784 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3833 -DE/DX = 0.0 ! ! R14 R(9,14) 1.3833 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0745 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0602 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0745 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0602 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.148 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.1414 -DE/DX = 0.0 ! ! A3 A(3,1,6) 129.7105 -DE/DX = 0.0 ! ! A4 A(1,3,4) 125.0588 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.1794 -DE/DX = 0.0 ! ! A6 A(4,3,5) 115.7622 -DE/DX = 0.0 ! ! A7 A(3,4,13) 99.9773 -DE/DX = 0.0 ! ! A8 A(1,6,7) 125.0527 -DE/DX = 0.0 ! ! A9 A(1,6,8) 118.1886 -DE/DX = 0.0 ! ! A10 A(7,6,8) 115.7641 -DE/DX = 0.0 ! ! A11 A(6,7,16) 99.9656 -DE/DX = 0.0 ! ! A12 A(10,9,11) 115.1486 -DE/DX = 0.0 ! ! A13 A(10,9,14) 115.1423 -DE/DX = 0.0 ! ! A14 A(11,9,14) 129.7091 -DE/DX = 0.0 ! ! A15 A(9,11,12) 118.1847 -DE/DX = 0.0 ! ! A16 A(9,11,13) 125.0618 -DE/DX = 0.0 ! ! A17 A(12,11,13) 115.7614 -DE/DX = 0.0 ! ! A18 A(4,13,11) 99.9783 -DE/DX = 0.0 ! ! A19 A(9,14,15) 118.186 -DE/DX = 0.0 ! ! A20 A(9,14,16) 125.0509 -DE/DX = 0.0 ! ! A21 A(15,14,16) 115.7667 -DE/DX = 0.0 ! ! A22 A(7,16,14) 99.9651 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -157.4638 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 10.5831 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 22.4969 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -169.4562 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -157.5058 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 10.571 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 22.5335 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -169.3897 -DE/DX = 0.0 ! ! D9 D(1,3,4,13) 20.9035 -DE/DX = 0.0 ! ! D10 D(5,3,4,13) -147.4009 -DE/DX = 0.0 ! ! D11 D(3,4,13,11) -135.8085 -DE/DX = 0.0 ! ! D12 D(1,6,7,16) 20.9228 -DE/DX = 0.0 ! ! D13 D(8,6,7,16) -147.4118 -DE/DX = 0.0 ! ! D14 D(6,7,16,14) -135.8519 -DE/DX = 0.0 ! ! D15 D(10,9,11,12) 10.5937 -DE/DX = 0.0 ! ! D16 D(10,9,11,13) -157.4973 -DE/DX = 0.0 ! ! D17 D(14,9,11,12) -169.4084 -DE/DX = 0.0 ! ! D18 D(14,9,11,13) 22.5006 -DE/DX = 0.0 ! ! D19 D(10,9,14,15) 10.5906 -DE/DX = 0.0 ! ! D20 D(10,9,14,16) -157.4753 -DE/DX = 0.0 ! ! D21 D(11,9,14,15) -169.4073 -DE/DX = 0.0 ! ! D22 D(11,9,14,16) 22.5268 -DE/DX = 0.0 ! ! D23 D(9,11,13,4) 20.9276 -DE/DX = 0.0 ! ! D24 D(12,11,13,4) -147.4206 -DE/DX = 0.0 ! ! D25 D(9,14,16,7) 20.9035 -DE/DX = 0.0 ! ! D26 D(15,14,16,7) -147.4198 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.732966 0.000514 0.005539 2 1 0 2.811336 0.000724 0.008889 3 6 0 1.147597 -1.011280 -0.734221 4 1 0 0.164391 -0.985636 -1.130145 5 1 0 1.775998 -1.804368 -1.095551 6 6 0 1.142802 1.012496 0.741048 7 1 0 0.157011 0.986950 1.130334 8 1 0 1.768643 1.805970 1.106018 9 6 0 -1.733000 0.000570 -0.005165 10 1 0 -2.811369 0.000583 -0.008257 11 6 0 -1.143018 1.012406 -0.741116 12 1 0 -1.768976 1.805871 -1.105881 13 1 0 -0.157327 0.986917 -1.130743 14 6 0 -1.147419 -1.011344 0.734154 15 1 0 -1.775559 -1.804727 1.095309 16 1 0 -0.164090 -0.985657 1.129694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078374 0.000000 3 C 1.383340 2.084320 0.000000 4 H 2.173177 3.045755 1.060240 0.000000 5 H 2.114675 2.355859 1.074446 1.807981 0.000000 6 C 1.383248 2.084165 2.504419 2.907092 3.421806 7 H 2.172984 3.045607 2.907018 3.000153 3.920094 8 H 2.114710 2.355803 3.421853 3.920091 4.228652 9 C 3.465983 4.544357 3.138981 2.416252 4.093874 10 H 4.544357 5.622731 4.150218 3.329626 5.048167 11 C 3.138902 4.150050 3.056513 2.419264 4.071915 12 H 4.093675 5.047824 4.071962 3.395734 5.059721 13 H 2.416058 3.329309 2.419266 1.998617 3.395623 14 C 3.138687 4.149943 2.724559 2.279719 3.538795 15 H 4.093439 5.047729 3.538584 3.063815 4.172939 16 H 2.415591 3.329010 2.279333 2.283588 3.063649 6 7 8 9 10 6 C 0.000000 7 H 1.060180 0.000000 8 H 1.074468 1.807967 0.000000 9 C 3.138640 2.415459 4.093373 0.000000 10 H 4.149807 3.328752 5.047529 1.078374 0.000000 11 C 2.724294 2.278826 3.538278 1.383299 2.084290 12 H 3.538226 3.062796 4.172199 2.114707 2.355935 13 H 2.279165 2.282823 3.063218 2.173143 3.045779 14 C 3.056319 2.419023 4.071726 1.383281 2.084203 15 H 4.071741 3.395513 5.059507 2.114699 2.355824 16 H 2.419014 1.998570 3.395467 2.173022 3.045601 11 12 13 14 15 11 C 0.000000 12 H 1.074460 0.000000 13 H 1.060210 1.807959 0.000000 14 C 2.504397 3.421807 2.907089 0.000000 15 H 3.421813 4.228676 3.920110 1.074453 0.000000 16 H 2.906972 3.919959 3.000111 1.060211 1.808007 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.732983 -0.000017 -0.000298 2 1 0 2.811357 -0.000281 -0.000401 3 6 0 1.145440 1.011829 0.737665 4 1 0 0.161045 0.986246 1.130628 5 1 0 1.772789 1.804897 1.100860 6 6 0 1.144985 -1.011993 -0.737548 7 1 0 0.160372 -0.986411 -1.129802 8 1 0 1.771883 -1.805510 -1.100607 9 6 0 -1.732999 0.000099 -0.000028 10 1 0 -2.811374 0.000139 -0.000183 11 6 0 -1.145286 -1.011744 0.737727 12 1 0 -1.772379 -1.805166 1.100631 13 1 0 -0.160772 -0.986291 1.130319 14 6 0 -1.145145 1.011960 -0.737613 15 1 0 -1.772156 1.805363 -1.100682 16 1 0 -0.160632 0.986212 -1.130190 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9373933 2.5284136 2.1979188 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17615 -11.17604 -11.17584 -11.17566 -11.17562 Alpha occ. eigenvalues -- -11.17556 -1.08699 -1.05317 -0.92699 -0.91582 Alpha occ. eigenvalues -- -0.77746 -0.73834 -0.66764 -0.63145 -0.62919 Alpha occ. eigenvalues -- -0.60987 -0.54717 -0.53941 -0.50672 -0.49291 Alpha occ. eigenvalues -- -0.42368 -0.36461 -0.22425 Alpha virt. eigenvalues -- 0.02782 0.20348 0.24412 0.26641 0.29361 Alpha virt. eigenvalues -- 0.34425 0.36071 0.36150 0.36468 0.39957 Alpha virt. eigenvalues -- 0.40227 0.41365 0.41609 0.51004 0.55492 Alpha virt. eigenvalues -- 0.57496 0.63025 0.84579 0.91814 0.91971 Alpha virt. eigenvalues -- 1.00775 1.02791 1.03552 1.04373 1.06447 Alpha virt. eigenvalues -- 1.06692 1.07810 1.10655 1.12523 1.13143 Alpha virt. eigenvalues -- 1.16597 1.19083 1.29135 1.32007 1.35141 Alpha virt. eigenvalues -- 1.35480 1.37211 1.43896 1.44829 1.45522 Alpha virt. eigenvalues -- 1.46877 1.52822 1.57644 1.58236 1.63760 Alpha virt. eigenvalues -- 1.81598 1.86218 1.91333 1.95168 2.01046 Alpha virt. eigenvalues -- 2.44141 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.257217 0.406036 0.425182 -0.044061 -0.050711 0.425120 2 H 0.406036 0.450000 -0.043790 0.001484 -0.002177 -0.043812 3 C 0.425182 -0.043790 5.371954 0.392495 0.392201 -0.080920 4 H -0.044061 0.001484 0.392495 0.416681 -0.020496 -0.000100 5 H -0.050711 -0.002177 0.392201 -0.020496 0.461230 0.002239 6 C 0.425120 -0.043812 -0.080920 -0.000100 0.002239 5.372107 7 H -0.044082 0.001485 -0.000094 0.000687 -0.000026 0.392507 8 H -0.050701 -0.002177 0.002238 -0.000026 -0.000050 0.392212 9 C 0.002751 -0.000034 -0.007681 -0.004266 0.000070 -0.007701 10 H -0.000034 0.000000 0.000180 0.000149 0.000000 0.000181 11 C -0.007690 0.000180 -0.005140 -0.002365 0.000106 0.018660 12 H 0.000070 0.000000 0.000106 0.000200 -0.000001 0.000699 13 H -0.004269 0.000149 -0.002366 -0.001434 0.000200 -0.009839 14 C -0.007693 0.000181 0.018686 -0.009832 0.000698 -0.005135 15 H 0.000070 0.000000 0.000697 0.000264 -0.000010 0.000106 16 H -0.004280 0.000150 -0.009831 -0.002101 0.000265 -0.002369 7 8 9 10 11 12 1 C -0.044082 -0.050701 0.002751 -0.000034 -0.007690 0.000070 2 H 0.001485 -0.002177 -0.000034 0.000000 0.000180 0.000000 3 C -0.000094 0.002238 -0.007681 0.000180 -0.005140 0.000106 4 H 0.000687 -0.000026 -0.004266 0.000149 -0.002365 0.000200 5 H -0.000026 -0.000050 0.000070 0.000000 0.000106 -0.000001 6 C 0.392507 0.392212 -0.007701 0.000181 0.018660 0.000699 7 H 0.416655 -0.020487 -0.004284 0.000150 -0.009842 0.000265 8 H -0.020487 0.461194 0.000071 0.000000 0.000698 -0.000010 9 C -0.004284 0.000071 5.257236 0.406034 0.425178 -0.050706 10 H 0.000150 0.000000 0.406034 0.449992 -0.043792 -0.002176 11 C -0.009842 0.000698 0.425178 -0.043792 5.372025 0.392199 12 H 0.000265 -0.000010 -0.050706 -0.002176 0.392199 0.461213 13 H -0.002111 0.000265 -0.044060 0.001484 0.392501 -0.020494 14 C -0.002371 0.000106 0.425121 -0.043807 -0.080925 0.002239 15 H 0.000200 -0.000001 -0.050706 -0.002177 0.002239 -0.000050 16 H -0.001431 0.000200 -0.044080 0.001485 -0.000098 -0.000026 13 14 15 16 1 C -0.004269 -0.007693 0.000070 -0.004280 2 H 0.000149 0.000181 0.000000 0.000150 3 C -0.002366 0.018686 0.000697 -0.009831 4 H -0.001434 -0.009832 0.000264 -0.002101 5 H 0.000200 0.000698 -0.000010 0.000265 6 C -0.009839 -0.005135 0.000106 -0.002369 7 H -0.002111 -0.002371 0.000200 -0.001431 8 H 0.000265 0.000106 -0.000001 0.000200 9 C -0.044060 0.425121 -0.050706 -0.044080 10 H 0.001484 -0.043807 -0.002177 0.001485 11 C 0.392501 -0.080925 0.002239 -0.000098 12 H -0.020494 0.002239 -0.000050 -0.000026 13 H 0.416653 -0.000096 -0.000026 0.000687 14 C -0.000096 5.372012 0.392207 0.392498 15 H -0.000026 0.392207 0.461200 -0.020486 16 H 0.000687 0.392498 -0.020486 0.416644 Mulliken charges: 1 1 C -0.302925 2 H 0.232323 3 C -0.453917 4 H 0.272719 5 H 0.216463 6 C -0.453955 7 H 0.272779 8 H 0.216471 9 C -0.302944 10 H 0.232330 11 C -0.453933 12 H 0.216473 13 H 0.272756 14 C -0.453887 15 H 0.216473 16 H 0.272773 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.070602 3 C 0.035265 6 C 0.035296 9 C -0.070614 11 C 0.035296 14 C 0.035359 Electronic spatial extent (au): = 659.0301 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0009 Z= 0.0004 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.9085 YY= -38.5988 ZZ= -40.9710 XY= -0.0005 XZ= 0.0015 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5843 YY= -0.1060 ZZ= -2.4783 XY= -0.0005 XZ= 0.0015 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0068 ZZZ= 0.0039 XYY= -0.0017 XXY= -0.0001 XXZ= -0.0016 XZZ= 0.0008 YZZ= 0.0019 YYZ= -0.0012 XYZ= 6.0385 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -472.8394 YYYY= -240.9708 ZZZZ= -162.6232 XXXY= -0.0008 XXXZ= 0.0064 YYYX= -0.0070 YYYZ= -0.0006 ZZZX= 0.0056 ZZZY= 0.0009 XXYY= -115.9865 XXZZ= -119.2281 YYZZ= -59.3870 XXYZ= 0.0011 YYXZ= 0.0019 ZZXY= 0.0016 N-N= 2.204107355068D+02 E-N=-9.785413354088D+02 KE= 2.310909398976D+02 1|1| IMPERIAL COLLEGE-CHWS-268|FTS|RHF|3-21G|C6H10|JS4913|05-Feb-2016| 0||# opt=(ts,modredundant,noeigen) hf/3-21g geom=connectivity||Title C ard Required||0,1|C,1.7329664219,0.0005138551,0.0055390608|H,2.8113355 663,0.0007244337,0.0088893351|C,1.1475972451,-1.0112804191,-0.73422093 66|H,0.1643912183,-0.9856361262,-1.1301453036|H,1.7759976331,-1.804367 8837,-1.09555072|C,1.1428018243,1.0124961853,0.741047976|H,0.157010561 5,0.986950035,1.1303344879|H,1.7686432244,1.8059698789,1.1060175427|C, -1.7329996542,0.0005695966,-0.0051650694|H,-2.8113693808,0.0005827766, -0.0082569666|C,-1.143017621,1.0124064321,-0.7411157716|H,-1.768976266 3,1.805871118,-1.1058813413|H,-0.1573270536,0.9869169952,-1.1307430774 |C,-1.1474188352,-1.0113435343,0.7341540777|H,-1.7755587893,-1.8047269 335,1.0953094932|H,-0.1640904247,-0.9856565899,1.1296939529||Version=E M64W-G09RevD.01|State=1-A|HF=-231.5050155|RMSD=6.340e-009|RMSF=2.073e- 005|Dipole=-0.0000945,0.0003475,-0.0001396|Quadrupole=1.9213217,-0.078 8169,-1.8425048,0.0002364,0.0102302,0.0000594|PG=C01 [X(C6H10)]||@ The mind is not a vessel to be filled but a fire to be kindled. -- Plutarch Job cpu time: 0 days 0 hours 1 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 05 13:52:56 2016.