Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4760. 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 19-Jan-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cop e Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_c.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.13622 1.22291 0. H 2.13686 2.29855 -0.00077 C 3.36265 0.57363 0.04866 H 4.2839 1.12107 0.08443 H 3.42334 -0.49863 0.05183 C 0.90904 0.57496 -0.04772 H 0.84715 -0.49724 -0.04936 H -0.01159 1.12338 -0.08429 C 2.16198 0.2512 2.18755 H 2.22032 -0.82201 2.23025 C 0.902 0.82975 2.11154 H 0.01229 0.23155 2.09556 H 0.78263 1.89612 2.06646 C 3.3516 0.96695 2.21206 H 3.35461 2.04018 2.17201 H 4.30077 0.47176 2.27155 Add virtual bond connecting atoms C11 and C6 Dist= 4.11D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and H4 Dist= 4.40D+00. Add virtual bond connecting atoms H16 and H4 Dist= 4.31D+00. The following ModRedundant input section has been read: B 6 11 F B 3 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 estimate D2E/DX2 ! ! R2 R(1,3) 1.3885 estimate D2E/DX2 ! ! R3 R(1,6) 1.3886 estimate D2E/DX2 ! ! R4 R(3,4) 1.0722 estimate D2E/DX2 ! ! R5 R(3,5) 1.074 estimate D2E/DX2 ! ! R6 R(3,14) 2.1989 Frozen ! ! R7 R(4,14) 2.328 estimate D2E/DX2 ! ! R8 R(4,16) 2.2815 estimate D2E/DX2 ! ! R9 R(6,7) 1.074 estimate D2E/DX2 ! ! R10 R(6,8) 1.0722 estimate D2E/DX2 ! ! R11 R(6,11) 2.1742 Frozen ! ! R12 R(9,10) 1.0756 estimate D2E/DX2 ! ! R13 R(9,11) 1.3885 estimate D2E/DX2 ! ! R14 R(9,14) 1.3886 estimate D2E/DX2 ! ! R15 R(11,12) 1.0722 estimate D2E/DX2 ! ! R16 R(11,13) 1.074 estimate D2E/DX2 ! ! R17 R(14,15) 1.074 estimate D2E/DX2 ! ! R18 R(14,16) 1.0722 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.8465 estimate D2E/DX2 ! ! A2 A(2,1,6) 117.8482 estimate D2E/DX2 ! ! A3 A(3,1,6) 124.3053 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.42 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.122 estimate D2E/DX2 ! ! A6 A(1,3,14) 86.9273 estimate D2E/DX2 ! ! A7 A(4,3,5) 117.4581 estimate D2E/DX2 ! ! A8 A(5,3,14) 100.1342 estimate D2E/DX2 ! ! A9 A(3,4,16) 83.8596 estimate D2E/DX2 ! ! A10 A(1,6,7) 121.1209 estimate D2E/DX2 ! ! A11 A(1,6,8) 121.4215 estimate D2E/DX2 ! ! A12 A(1,6,11) 85.0694 estimate D2E/DX2 ! ! A13 A(7,6,8) 117.4576 estimate D2E/DX2 ! ! A14 A(7,6,11) 96.7949 estimate D2E/DX2 ! ! A15 A(8,6,11) 88.3468 estimate D2E/DX2 ! ! A16 A(10,9,11) 117.8465 estimate D2E/DX2 ! ! A17 A(10,9,14) 117.8482 estimate D2E/DX2 ! ! A18 A(11,9,14) 124.3053 estimate D2E/DX2 ! ! A19 A(6,11,9) 90.1489 estimate D2E/DX2 ! ! A20 A(6,11,12) 85.5558 estimate D2E/DX2 ! ! A21 A(6,11,13) 94.303 estimate D2E/DX2 ! ! A22 A(9,11,12) 121.42 estimate D2E/DX2 ! ! A23 A(9,11,13) 121.122 estimate D2E/DX2 ! ! A24 A(12,11,13) 117.4581 estimate D2E/DX2 ! ! A25 A(3,14,9) 83.9576 estimate D2E/DX2 ! ! A26 A(3,14,15) 98.1657 estimate D2E/DX2 ! ! A27 A(3,14,16) 88.139 estimate D2E/DX2 ! ! A28 A(4,14,9) 111.1668 estimate D2E/DX2 ! ! A29 A(4,14,15) 84.1821 estimate D2E/DX2 ! ! A30 A(9,14,15) 121.1209 estimate D2E/DX2 ! ! A31 A(9,14,16) 121.4215 estimate D2E/DX2 ! ! A32 A(15,14,16) 117.4576 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D3 D(2,1,3,14) 80.0131 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 180.0 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 0.0 estimate D2E/DX2 ! ! D6 D(6,1,3,14) -99.9869 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D8 D(2,1,6,8) 0.0 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -85.0299 estimate D2E/DX2 ! ! D10 D(3,1,6,7) 0.0 estimate D2E/DX2 ! ! D11 D(3,1,6,8) 180.0 estimate D2E/DX2 ! ! D12 D(3,1,6,11) 94.9701 estimate D2E/DX2 ! ! D13 D(1,3,4,16) 105.6551 estimate D2E/DX2 ! ! D14 D(5,3,4,16) -74.3449 estimate D2E/DX2 ! ! D15 D(1,3,14,9) 58.2908 estimate D2E/DX2 ! ! D16 D(1,3,14,15) -62.3642 estimate D2E/DX2 ! ! D17 D(1,3,14,16) -179.8416 estimate D2E/DX2 ! ! D18 D(5,3,14,9) -62.7878 estimate D2E/DX2 ! ! D19 D(5,3,14,15) 176.5572 estimate D2E/DX2 ! ! D20 D(5,3,14,16) 59.0798 estimate D2E/DX2 ! ! D21 D(3,4,14,16) 118.5946 estimate D2E/DX2 ! ! D22 D(1,6,11,9) -52.3056 estimate D2E/DX2 ! ! D23 D(1,6,11,12) -173.8178 estimate D2E/DX2 ! ! D24 D(1,6,11,13) 68.9274 estimate D2E/DX2 ! ! D25 D(7,6,11,9) 68.5019 estimate D2E/DX2 ! ! D26 D(7,6,11,12) -53.0102 estimate D2E/DX2 ! ! D27 D(7,6,11,13) -170.2651 estimate D2E/DX2 ! ! D28 D(8,6,11,9) -174.0395 estimate D2E/DX2 ! ! D29 D(8,6,11,12) 64.4484 estimate D2E/DX2 ! ! D30 D(8,6,11,13) -52.8065 estimate D2E/DX2 ! ! D31 D(10,9,11,6) -84.8815 estimate D2E/DX2 ! ! D32 D(10,9,11,12) 0.0 estimate D2E/DX2 ! ! D33 D(10,9,11,13) -180.0 estimate D2E/DX2 ! ! D34 D(14,9,11,6) 95.1185 estimate D2E/DX2 ! ! D35 D(14,9,11,12) 180.0 estimate D2E/DX2 ! ! D36 D(14,9,11,13) 0.0 estimate D2E/DX2 ! ! D37 D(10,9,14,3) 84.0918 estimate D2E/DX2 ! ! D38 D(10,9,14,4) 83.8694 estimate D2E/DX2 ! ! D39 D(10,9,14,15) 180.0 estimate D2E/DX2 ! ! D40 D(10,9,14,16) 0.0 estimate D2E/DX2 ! ! D41 D(11,9,14,3) -95.9082 estimate D2E/DX2 ! ! D42 D(11,9,14,4) -96.1306 estimate D2E/DX2 ! ! D43 D(11,9,14,15) 0.0 estimate D2E/DX2 ! ! D44 D(11,9,14,16) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.136223 1.222910 0.000000 2 1 0 2.136856 2.298549 -0.000774 3 6 0 3.362651 0.573627 0.048655 4 1 0 4.283903 1.121072 0.084434 5 1 0 3.423337 -0.498629 0.051835 6 6 0 0.909043 0.574961 -0.047721 7 1 0 0.847147 -0.497239 -0.049357 8 1 0 -0.011589 1.123381 -0.084290 9 6 0 2.161983 0.251199 2.187548 10 1 0 2.220319 -0.822008 2.230250 11 6 0 0.901998 0.829751 2.111535 12 1 0 0.012289 0.231551 2.095557 13 1 0 0.782630 1.896121 2.066457 14 6 0 3.351601 0.966946 2.212062 15 1 0 3.354614 2.040180 2.172006 16 1 0 4.300768 0.471761 2.271546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075639 0.000000 3 C 1.388547 2.116689 0.000000 4 H 2.151751 2.450210 1.072232 0.000000 5 H 2.150127 3.079286 1.073977 1.834412 0.000000 6 C 1.388555 2.116715 2.455500 3.421313 2.735723 7 H 2.150131 3.079308 2.735712 3.801069 2.578176 8 H 2.151768 2.450267 3.421315 4.298805 3.801073 9 C 2.393795 2.996836 2.473950 3.111642 2.591241 10 H 3.027008 3.836965 2.830561 3.555061 2.509446 11 C 2.477189 2.853785 3.221163 3.953643 3.516264 12 H 3.144081 3.630546 3.941034 4.804430 4.042921 13 H 2.560405 2.503861 3.532283 4.097320 4.094736 14 C 2.536904 2.854017 2.198898 2.328034 2.611444 15 H 2.621072 2.504129 2.580593 2.462985 3.308383 16 H 3.226361 3.630855 2.414888 2.281523 2.576560 6 7 8 9 10 6 C 0.000000 7 H 1.073986 0.000000 8 H 1.072224 1.834409 0.000000 9 C 2.582849 2.700499 3.262876 0.000000 10 H 2.976595 2.680985 3.758064 1.075639 0.000000 11 C 2.174249 2.536408 2.396353 1.388547 2.116689 12 H 2.348561 2.414286 2.355348 2.151751 2.450210 13 H 2.496236 3.195153 2.419427 2.150127 3.079286 14 C 3.350576 3.678333 4.075383 1.388555 2.116715 15 H 3.613153 4.202420 4.154842 2.150131 3.079308 16 H 4.110164 4.272358 4.956914 2.151768 2.450267 11 12 13 14 15 11 C 0.000000 12 H 1.072232 0.000000 13 H 1.073977 1.834412 0.000000 14 C 2.455500 3.421313 2.735723 0.000000 15 H 2.735712 3.801069 2.578176 1.073986 0.000000 16 H 3.421315 4.298805 3.801073 1.072224 1.834409 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.326217 -1.060710 -0.426918 2 1 0 -0.312034 -1.127007 -1.500418 3 6 0 0.847844 -1.348645 0.256264 4 1 0 1.742821 -1.628571 -0.263675 5 1 0 0.892813 -1.298948 1.328148 6 6 0 -1.517371 -0.692824 0.184553 7 1 0 -1.590567 -0.610361 1.252864 8 1 0 -2.397922 -0.480434 -0.389193 9 6 0 0.355084 1.069806 0.425716 10 1 0 0.409896 1.157843 1.496344 11 6 0 -0.860200 1.346258 -0.186430 12 1 0 -1.719743 1.638480 0.384071 13 1 0 -0.973926 1.274971 -1.251987 14 6 0 1.504251 0.687184 -0.253327 15 1 0 1.508652 0.582969 -1.322236 16 1 0 2.419662 0.484647 0.266930 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5227076 4.2274381 2.5989089 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 233.8749751669 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= 8.80D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724672. 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) = -231.543586850 A.U. after 14 cycles NFock= 14 Conv=0.23D-08 -V/T= 2.0011 ********************************************************************** 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 -- -11.17581 -11.17204 -11.16791 -11.16535 -11.15324 Alpha occ. eigenvalues -- -11.15193 -1.10861 -1.02180 -0.95744 -0.86983 Alpha occ. eigenvalues -- -0.76294 -0.76190 -0.65084 -0.63636 -0.61572 Alpha occ. eigenvalues -- -0.58429 -0.54592 -0.51388 -0.50976 -0.49614 Alpha occ. eigenvalues -- -0.49533 -0.28391 -0.26755 Alpha virt. eigenvalues -- 0.13528 0.19889 0.26394 0.26808 0.27485 Alpha virt. eigenvalues -- 0.29750 0.32391 0.33657 0.36954 0.37508 Alpha virt. eigenvalues -- 0.38258 0.38329 0.43519 0.52721 0.55383 Alpha virt. eigenvalues -- 0.57112 0.61967 0.88412 0.88668 0.91955 Alpha virt. eigenvalues -- 0.94639 0.96115 1.00997 1.04206 1.06203 Alpha virt. eigenvalues -- 1.06742 1.08959 1.11016 1.15494 1.18692 Alpha virt. eigenvalues -- 1.22513 1.29456 1.30006 1.32961 1.35099 Alpha virt. eigenvalues -- 1.35261 1.38203 1.41694 1.42143 1.42832 Alpha virt. eigenvalues -- 1.48219 1.55476 1.58984 1.65577 1.75172 Alpha virt. eigenvalues -- 1.83244 1.84440 2.12048 2.22422 2.29937 Alpha virt. eigenvalues -- 2.68534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.432743 0.405406 0.483145 -0.046157 -0.051415 0.469194 2 H 0.405406 0.450977 -0.038492 -0.001314 0.001858 -0.038936 3 C 0.483145 -0.038492 5.383232 0.393916 0.398430 -0.094083 4 H -0.046157 -0.001314 0.393916 0.453284 -0.020159 0.002424 5 H -0.051415 0.001858 0.398430 -0.020159 0.461754 0.001650 6 C 0.469194 -0.038936 -0.094083 0.002424 0.001650 5.360784 7 H -0.051203 0.001845 0.001859 0.000008 0.001406 0.397897 8 H -0.046426 -0.001330 0.002443 -0.000045 0.000010 0.392984 9 C -0.176480 0.001130 -0.090383 -0.000027 -0.001880 -0.068907 10 H 0.001111 0.000016 0.000559 0.000039 0.000573 0.000919 11 C -0.087473 0.000701 -0.022416 0.000148 0.000596 0.035363 12 H 0.000379 0.000030 0.000144 0.000000 -0.000003 -0.009038 13 H -0.003308 0.000620 0.000634 -0.000005 0.000002 -0.012821 14 C -0.075635 0.000443 0.029438 -0.009451 -0.008564 -0.013556 15 H -0.001752 0.000780 -0.009343 -0.000328 0.000461 0.000377 16 H 0.000796 0.000033 -0.007256 -0.001765 -0.000064 0.000035 7 8 9 10 11 12 1 C -0.051203 -0.046426 -0.176480 0.001111 -0.087473 0.000379 2 H 0.001845 -0.001330 0.001130 0.000016 0.000701 0.000030 3 C 0.001859 0.002443 -0.090383 0.000559 -0.022416 0.000144 4 H 0.000008 -0.000045 -0.000027 0.000039 0.000148 0.000000 5 H 0.001406 0.000010 -0.001880 0.000573 0.000596 -0.000003 6 C 0.397897 0.392984 -0.068907 0.000919 0.035363 -0.009038 7 H 0.460184 -0.020339 -0.001176 0.000563 -0.010286 -0.000579 8 H -0.020339 0.452295 0.000919 0.000012 -0.008647 -0.001518 9 C -0.001176 0.000919 5.425164 0.405698 0.473565 -0.045826 10 H 0.000563 0.000012 0.405698 0.450304 -0.037950 -0.001386 11 C -0.010286 -0.008647 0.473565 -0.037950 5.393947 0.394058 12 H -0.000579 -0.001518 -0.045826 -0.001386 0.394058 0.452565 13 H 0.000660 -0.000379 -0.051965 0.001855 0.400199 -0.020237 14 C 0.000344 0.000048 0.477861 -0.038996 -0.094764 0.002446 15 H 0.000004 -0.000002 -0.050805 0.001836 0.001861 0.000009 16 H 0.000000 0.000000 -0.045743 -0.001326 0.002422 -0.000044 13 14 15 16 1 C -0.003308 -0.075635 -0.001752 0.000796 2 H 0.000620 0.000443 0.000780 0.000033 3 C 0.000634 0.029438 -0.009343 -0.007256 4 H -0.000005 -0.009451 -0.000328 -0.001765 5 H 0.000002 -0.008564 0.000461 -0.000064 6 C -0.012821 -0.013556 0.000377 0.000035 7 H 0.000660 0.000344 0.000004 0.000000 8 H -0.000379 0.000048 -0.000002 0.000000 9 C -0.051965 0.477861 -0.050805 -0.045743 10 H 0.001855 -0.038996 0.001836 -0.001326 11 C 0.400199 -0.094764 0.001861 0.002422 12 H -0.020237 0.002446 0.000009 -0.000044 13 H 0.466029 0.001884 0.001379 0.000011 14 C 0.001884 5.359991 0.396832 0.391910 15 H 0.001379 0.396832 0.459362 -0.020403 16 H 0.000011 0.391910 -0.020403 0.449798 Mulliken charges: 1 1 C -0.252925 2 H 0.216234 3 C -0.431826 4 H 0.229430 5 H 0.215346 6 C -0.424284 7 H 0.218812 8 H 0.229974 9 C -0.251144 10 H 0.216171 11 C -0.441325 12 H 0.228999 13 H 0.215444 14 C -0.420233 15 H 0.219731 16 H 0.231596 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036691 3 C 0.012951 6 C 0.024502 9 C -0.034973 11 C 0.003118 14 C 0.031093 Electronic spatial extent (au): = 554.1804 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0983 Y= -0.0312 Z= 0.0048 Tot= 0.1032 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.6415 YY= -47.4037 ZZ= -35.6969 XY= -3.0648 XZ= -0.0920 YZ= 0.1037 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9392 YY= -7.8230 ZZ= 3.8838 XY= -3.0648 XZ= -0.0920 YZ= 0.1037 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5645 YYY= -0.1060 ZZZ= 0.0480 XYY= 0.1639 XXY= 0.0275 XXZ= -0.0163 XZZ= -0.0793 YZZ= -0.0536 YYZ= 0.4304 XYZ= -0.0088 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -318.4841 YYYY= -370.0350 ZZZZ= -92.0679 XXXY= -12.9988 XXXZ= 2.0795 YYYX= -12.3936 YYYZ= 1.2765 ZZZX= -0.2895 ZZZY= -0.0282 XXYY= -115.7478 XXZZ= -70.3522 YYZZ= -69.5453 XXYZ= 2.0777 YYXZ= -1.3709 ZZXY= -1.4734 N-N= 2.338749751669D+02 E-N=-1.005991055408D+03 KE= 2.312909281993D+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 0.008112553 -0.005465907 -0.109272198 2 1 -0.000094651 -0.000693331 0.000659658 3 6 -0.022298864 0.028708126 0.017179490 4 1 -0.000360490 -0.000005620 -0.014790504 5 1 0.001184358 0.001780785 -0.005354200 6 6 0.022283626 0.021424050 0.030665072 7 1 -0.000031160 0.001574954 -0.008167434 8 1 0.001206916 -0.000196186 -0.012060456 9 6 -0.003815968 0.006322128 0.105902817 10 1 0.000131741 0.000645007 -0.000593922 11 6 0.019348654 -0.021672136 -0.023619042 12 1 0.000201785 0.000502799 0.014297441 13 1 -0.001320930 -0.001739151 0.010183222 14 6 -0.023783371 -0.030070933 -0.023234059 15 1 0.000617966 -0.001440307 0.006540200 16 1 -0.001382164 0.000325721 0.011663915 ------------------------------------------------------------------- Cartesian Forces: Max 0.109272198 RMS 0.025493693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047236607 RMS 0.011516926 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01121 0.02185 0.02240 0.02240 0.02858 Eigenvalues --- 0.03453 0.03678 0.04299 0.04752 0.05499 Eigenvalues --- 0.05744 0.06131 0.07469 0.08054 0.08089 Eigenvalues --- 0.08229 0.08402 0.08479 0.09551 0.10307 Eigenvalues --- 0.11461 0.12469 0.14013 0.16000 0.16000 Eigenvalues --- 0.21551 0.34138 0.35078 0.36526 0.36526 Eigenvalues --- 0.36731 0.36731 0.36732 0.36732 0.36949 Eigenvalues --- 0.36950 0.41074 0.43735 0.47570 0.47572 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.70671689D-02 EMin= 1.12056724D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.909 Iteration 1 RMS(Cart)= 0.06830823 RMS(Int)= 0.00379957 Iteration 2 RMS(Cart)= 0.00321996 RMS(Int)= 0.00264096 Iteration 3 RMS(Cart)= 0.00001058 RMS(Int)= 0.00264095 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00264095 Iteration 1 RMS(Cart)= 0.00023099 RMS(Int)= 0.00024464 Iteration 2 RMS(Cart)= 0.00011271 RMS(Int)= 0.00027349 Iteration 3 RMS(Cart)= 0.00005486 RMS(Int)= 0.00030476 Iteration 4 RMS(Cart)= 0.00002669 RMS(Int)= 0.00032285 Iteration 5 RMS(Cart)= 0.00001298 RMS(Int)= 0.00033220 Iteration 6 RMS(Cart)= 0.00000631 RMS(Int)= 0.00033687 Iteration 7 RMS(Cart)= 0.00000307 RMS(Int)= 0.00033916 Iteration 8 RMS(Cart)= 0.00000149 RMS(Int)= 0.00034029 Iteration 9 RMS(Cart)= 0.00000073 RMS(Int)= 0.00034084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 -0.00069 0.00000 -0.00146 -0.00146 2.03120 R2 2.62397 -0.02373 0.00000 -0.04011 -0.03954 2.58444 R3 2.62399 -0.02063 0.00000 -0.03249 -0.03202 2.59197 R4 2.02622 -0.00956 0.00000 -0.02086 -0.02031 2.00591 R5 2.02952 -0.00173 0.00000 -0.00361 -0.00361 2.02591 R6 4.15531 0.02194 0.00000 0.00000 0.00000 4.15532 R7 4.39935 0.01622 0.00000 0.07416 0.07189 4.47123 R8 4.31145 0.01308 0.00000 0.09385 0.09191 4.40336 R9 2.02954 -0.00156 0.00000 -0.00326 -0.00326 2.02628 R10 2.02621 -0.00073 0.00000 -0.00151 -0.00151 2.02470 R11 4.10873 0.04724 0.00000 0.00000 0.00000 4.10873 R12 2.03266 -0.00066 0.00000 -0.00139 -0.00139 2.03127 R13 2.62397 -0.01910 0.00000 -0.03183 -0.03244 2.59153 R14 2.62399 -0.01889 0.00000 -0.03378 -0.03425 2.58974 R15 2.02622 -0.00066 0.00000 -0.00138 -0.00138 2.02485 R16 2.02952 -0.00201 0.00000 -0.00420 -0.00420 2.02532 R17 2.02954 -0.00168 0.00000 -0.00352 -0.00352 2.02602 R18 2.02621 -0.00660 0.00000 -0.00745 -0.00809 2.01812 A1 2.05681 0.00230 0.00000 0.01520 0.01470 2.07151 A2 2.05684 0.00216 0.00000 0.01465 0.01424 2.07108 A3 2.16954 -0.00446 0.00000 -0.02985 -0.03923 2.13031 A4 2.11918 0.00271 0.00000 0.01491 0.01280 2.13197 A5 2.11398 0.00255 0.00000 0.00893 0.00742 2.12139 A6 1.51717 0.01155 0.00000 0.07949 0.08295 1.60012 A7 2.05003 -0.00526 0.00000 -0.02384 -0.02352 2.02651 A8 1.74767 -0.00950 0.00000 -0.05153 -0.05247 1.69520 A9 1.46363 0.00444 0.00000 -0.01692 -0.01644 1.44719 A10 2.11396 0.00120 0.00000 0.00814 0.00536 2.11932 A11 2.11920 -0.00084 0.00000 -0.00778 -0.01543 2.10377 A12 1.48474 0.01557 0.00000 0.12128 0.12472 1.60946 A13 2.05002 -0.00036 0.00000 -0.00036 -0.00119 2.04883 A14 1.68939 -0.01083 0.00000 -0.05062 -0.05148 1.63791 A15 1.54194 0.00980 0.00000 0.06359 0.06289 1.60483 A16 2.05681 0.00251 0.00000 0.01649 0.01784 2.07465 A17 2.05684 0.00222 0.00000 0.01532 0.01649 2.07333 A18 2.16954 -0.00473 0.00000 -0.03181 -0.04120 2.12833 A19 1.57339 0.00462 0.00000 0.06804 0.07100 1.64439 A20 1.49323 0.01743 0.00000 0.08613 0.08572 1.57895 A21 1.64590 -0.00785 0.00000 -0.02788 -0.02899 1.61691 A22 2.11918 -0.00167 0.00000 -0.00960 -0.01477 2.10441 A23 2.11398 0.00227 0.00000 0.01081 0.00759 2.12157 A24 2.05003 -0.00060 0.00000 -0.00121 -0.00247 2.04756 A25 1.46534 0.01680 0.00000 0.09703 0.10072 1.56606 A26 1.71331 -0.00876 0.00000 -0.03357 -0.03499 1.67832 A27 1.53832 -0.00001 0.00000 0.02600 0.02626 1.56458 A28 1.94023 0.01244 0.00000 0.08549 0.08838 2.02860 A29 1.46925 -0.00402 0.00000 -0.01169 -0.01272 1.45653 A30 2.11396 0.00403 0.00000 0.01705 0.01377 2.12773 A31 2.11920 -0.00370 0.00000 -0.01224 -0.01398 2.10523 A32 2.05002 -0.00033 0.00000 -0.00481 -0.00511 2.04491 D1 0.00000 -0.00079 0.00000 -0.05455 -0.05690 -0.05690 D2 3.14159 0.00207 0.00000 0.03197 0.03384 -3.10775 D3 1.39649 0.00607 0.00000 0.04378 0.04373 1.44023 D4 3.14159 0.01862 0.00000 0.10294 0.09880 -3.04279 D5 0.00000 0.02148 0.00000 0.18947 0.18955 0.18955 D6 -1.74510 0.02548 0.00000 0.20127 0.19944 -1.54566 D7 3.14159 -0.00201 0.00000 -0.04814 -0.04929 3.09230 D8 0.00000 0.01595 0.00000 0.11643 0.11557 0.11557 D9 -1.48405 -0.00540 0.00000 -0.03499 -0.03357 -1.51762 D10 0.00000 -0.02142 0.00000 -0.20564 -0.20496 -0.20496 D11 -3.14159 -0.00345 0.00000 -0.04106 -0.04010 3.10150 D12 1.65754 -0.02481 0.00000 -0.19248 -0.18924 1.46830 D13 1.84403 0.00879 0.00000 0.09872 0.10271 1.94674 D14 -1.29756 0.00603 0.00000 0.01525 0.01660 -1.28096 D15 1.01737 0.01007 0.00000 0.06738 0.06088 1.07825 D16 -1.08846 0.00391 0.00000 0.03877 0.03595 -1.05251 D17 -3.13883 0.00458 0.00000 0.04114 0.03917 -3.09966 D18 -1.09585 0.00587 0.00000 0.04660 0.04333 -1.05252 D19 3.08150 -0.00029 0.00000 0.01799 0.01840 3.09990 D20 1.03114 0.00038 0.00000 0.02036 0.02162 1.05275 D21 2.06987 0.00612 0.00000 0.04822 0.05007 2.11994 D22 -0.91291 -0.00472 0.00000 -0.03571 -0.02749 -0.94039 D23 -3.03369 -0.00186 0.00000 -0.01613 -0.01344 -3.04713 D24 1.20301 -0.00241 0.00000 -0.02012 -0.01551 1.18750 D25 1.19558 -0.00184 0.00000 -0.01543 -0.01176 1.18382 D26 -0.92520 0.00103 0.00000 0.00414 0.00229 -0.92292 D27 -2.97169 0.00047 0.00000 0.00015 0.00022 -2.97147 D28 -3.03756 -0.00135 0.00000 -0.00970 -0.00892 -3.04648 D29 1.12484 0.00152 0.00000 0.00988 0.00513 1.12997 D30 -0.92165 0.00096 0.00000 0.00589 0.00306 -0.91858 D31 -1.48146 -0.01057 0.00000 -0.04669 -0.04645 -1.52791 D32 0.00000 0.01279 0.00000 0.09656 0.09596 0.09596 D33 3.14159 -0.00432 0.00000 -0.05596 -0.05681 3.08479 D34 1.66013 -0.02634 0.00000 -0.17510 -0.17376 1.48637 D35 3.14159 -0.00298 0.00000 -0.03185 -0.03135 3.11024 D36 0.00000 -0.02009 0.00000 -0.18437 -0.18412 -0.18412 D37 1.46768 0.00342 0.00000 0.02245 0.02113 1.48881 D38 1.46380 -0.00186 0.00000 -0.00826 -0.00892 1.45487 D39 3.14159 0.00301 0.00000 0.04030 0.04181 -3.09978 D40 0.00000 -0.00770 0.00000 -0.07107 -0.07195 -0.07195 D41 -1.67391 0.01919 0.00000 0.15087 0.14835 -1.52556 D42 -1.67780 0.01391 0.00000 0.12015 0.11829 -1.55950 D43 0.00000 0.01878 0.00000 0.16871 0.16903 0.16903 D44 -3.14159 0.00807 0.00000 0.05734 0.05526 -3.08633 Item Value Threshold Converged? Maximum Force 0.028016 0.000450 NO RMS Force 0.010200 0.000300 NO Maximum Displacement 0.328837 0.001800 NO RMS Displacement 0.069194 0.001200 NO Predicted change in Energy=-4.793300D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.152977 1.268977 -0.124699 2 1 0 2.158892 2.342660 -0.174787 3 6 0 3.342582 0.612420 0.030760 4 1 0 4.271975 1.124775 0.052350 5 1 0 3.393319 -0.458157 0.055512 6 6 0 0.947149 0.620974 -0.038792 7 1 0 0.886994 -0.449573 -0.031517 8 1 0 0.028841 1.165650 -0.128178 9 6 0 2.152324 0.206095 2.289715 10 1 0 2.218297 -0.863877 2.368626 11 6 0 0.918755 0.783353 2.129198 12 1 0 0.028832 0.188023 2.170891 13 1 0 0.797416 1.847741 2.097434 14 6 0 3.310169 0.934399 2.205718 15 1 0 3.304015 2.005668 2.163364 16 1 0 4.261237 0.455005 2.284149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074867 0.000000 3 C 1.367624 2.106444 0.000000 4 H 2.131265 2.449480 1.061482 0.000000 5 H 2.133991 3.069434 1.072064 1.810448 0.000000 6 C 1.371609 2.109744 2.396459 3.364014 2.675288 7 H 2.136542 3.071615 2.676121 3.734127 2.507850 8 H 2.126651 2.434059 3.363363 4.247169 3.740348 9 C 2.638014 3.261706 2.585477 3.216006 2.640637 10 H 3.281768 4.093209 2.984809 3.679329 2.625981 11 C 2.615185 3.045936 3.210545 3.959034 3.459044 12 H 3.309108 3.831687 3.967520 4.834251 4.026431 13 H 2.666532 2.694727 3.503574 4.096048 4.028067 14 C 2.623334 2.995904 2.198900 2.366075 2.563106 15 H 2.665114 2.625227 2.547671 2.483807 3.243678 16 H 3.303007 3.745592 2.438537 2.330158 2.560072 6 7 8 9 10 6 C 0.000000 7 H 1.072260 0.000000 8 H 1.071425 1.831588 0.000000 9 C 2.654528 2.723799 3.357996 0.000000 10 H 3.101009 2.775734 3.891880 1.074904 0.000000 11 C 2.174248 2.487932 2.456389 1.371381 2.111753 12 H 2.431759 2.448177 2.498295 2.126891 2.437078 13 H 2.467963 3.133387 2.451389 2.137230 3.073324 14 C 3.274130 3.576643 4.033319 1.370433 2.110099 15 H 3.510226 4.085058 4.084551 2.140284 3.074931 16 H 4.050528 4.191191 4.923161 2.123558 2.433144 11 12 13 14 15 11 C 0.000000 12 H 1.071503 0.000000 13 H 1.071754 1.830515 0.000000 14 C 2.397401 3.365333 2.675789 0.000000 15 H 2.680426 3.745759 2.512434 1.072124 0.000000 16 H 3.362143 4.242329 3.737998 1.067942 1.826313 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990698 -0.784833 -0.378932 2 1 0 -1.110093 -0.927547 -1.437570 3 6 0 -0.099687 -1.574830 0.293675 4 1 0 0.437672 -2.354760 -0.185595 5 1 0 0.033470 -1.492677 1.354261 6 6 0 -1.598688 0.293162 0.212328 7 1 0 -1.546222 0.453345 1.271257 8 1 0 -2.265105 0.917397 -0.348180 9 6 0 1.009258 0.759169 0.379588 10 1 0 1.194570 0.861331 1.433458 11 6 0 0.093886 1.589208 -0.215236 12 1 0 -0.362995 2.383673 0.339925 13 1 0 -0.086894 1.559809 -1.271223 14 6 0 1.583638 -0.287516 -0.293185 15 1 0 1.463302 -0.415763 -1.350787 16 1 0 2.256031 -0.950972 0.205026 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5491914 4.0755959 2.5390085 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 232.9600310555 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= 9.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_c.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.952673 0.023982 -0.015542 0.302651 Ang= 35.40 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724701. 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) = -231.588598082 A.U. after 13 cycles NFock= 13 Conv=0.98D-08 -V/T= 2.0008 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 0.005523862 -0.001239816 -0.052862512 2 1 -0.000066972 -0.000006586 -0.000954787 3 6 -0.003532945 0.013403314 0.023016564 4 1 0.007825132 0.004268277 -0.014252935 5 1 -0.000280111 -0.000058062 -0.005015448 6 6 -0.002068496 0.011627215 0.028805482 7 1 -0.000351431 0.000548438 -0.008072095 8 1 -0.001551707 -0.002137544 -0.008650022 9 6 0.000491311 0.005252377 0.054632499 10 1 0.000125709 0.000310031 0.000472852 11 6 -0.003754612 -0.013493295 -0.029002412 12 1 -0.002176687 0.002140591 0.009901552 13 1 -0.000768922 -0.000284212 0.009210372 14 6 -0.002894556 -0.020577953 -0.023392185 15 1 -0.000237741 -0.000475574 0.005753855 16 1 0.003718165 0.000722798 0.010409218 ------------------------------------------------------------------- Cartesian Forces: Max 0.054632499 RMS 0.014685526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015989497 RMS 0.005206316 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.50D-02 DEPred=-4.79D-02 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 6.76D-01 DXNew= 5.0454D-01 2.0283D+00 Trust test= 9.39D-01 RLast= 6.76D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01071 0.02152 0.02251 0.02270 0.02815 Eigenvalues --- 0.03584 0.04142 0.04698 0.04828 0.05614 Eigenvalues --- 0.05832 0.06307 0.07434 0.08049 0.08080 Eigenvalues --- 0.08124 0.08250 0.08440 0.08975 0.10105 Eigenvalues --- 0.11482 0.12631 0.13380 0.15824 0.15875 Eigenvalues --- 0.21158 0.34411 0.35256 0.36526 0.36527 Eigenvalues --- 0.36723 0.36731 0.36732 0.36734 0.36950 Eigenvalues --- 0.36964 0.41858 0.44029 0.47570 0.51941 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.51740289D-02 EMin= 1.07062081D-02 Quartic linear search produced a step of 0.93261. Iteration 1 RMS(Cart)= 0.07799058 RMS(Int)= 0.01359239 Iteration 2 RMS(Cart)= 0.00971176 RMS(Int)= 0.00695113 Iteration 3 RMS(Cart)= 0.00011092 RMS(Int)= 0.00695030 Iteration 4 RMS(Cart)= 0.00000111 RMS(Int)= 0.00695030 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00695030 Iteration 1 RMS(Cart)= 0.00076922 RMS(Int)= 0.00081080 Iteration 2 RMS(Cart)= 0.00037463 RMS(Int)= 0.00090631 Iteration 3 RMS(Cart)= 0.00018235 RMS(Int)= 0.00100990 Iteration 4 RMS(Cart)= 0.00008868 RMS(Int)= 0.00106982 Iteration 5 RMS(Cart)= 0.00004311 RMS(Int)= 0.00110078 Iteration 6 RMS(Cart)= 0.00002096 RMS(Int)= 0.00111623 Iteration 7 RMS(Cart)= 0.00001019 RMS(Int)= 0.00112383 Iteration 8 RMS(Cart)= 0.00000495 RMS(Int)= 0.00112754 Iteration 9 RMS(Cart)= 0.00000241 RMS(Int)= 0.00112935 Iteration 10 RMS(Cart)= 0.00000117 RMS(Int)= 0.00113023 Iteration 11 RMS(Cart)= 0.00000057 RMS(Int)= 0.00113066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03120 0.00004 -0.00136 0.00172 0.00036 2.03156 R2 2.58444 0.00288 -0.03687 0.05087 0.01511 2.59954 R3 2.59197 0.00704 -0.02986 0.06148 0.03252 2.62448 R4 2.00591 0.00269 -0.01894 0.03178 0.01620 2.02211 R5 2.02591 -0.00007 -0.00337 0.00345 0.00008 2.02599 R6 4.15532 0.00476 0.00000 0.00000 0.00000 4.15532 R7 4.47123 0.00881 0.06704 0.11432 0.17491 4.64614 R8 4.40336 0.00826 0.08571 0.15481 0.23187 4.63523 R9 2.02628 -0.00058 -0.00304 0.00057 -0.00247 2.02381 R10 2.02470 0.00096 -0.00141 0.00629 0.00488 2.02958 R11 4.10873 0.01599 0.00000 0.00000 0.00000 4.10873 R12 2.03127 -0.00027 -0.00129 0.00015 -0.00115 2.03013 R13 2.59153 0.00649 -0.03025 0.05823 0.02675 2.61828 R14 2.58974 0.00312 -0.03194 0.04492 0.01192 2.60166 R15 2.02485 0.00100 -0.00128 0.00634 0.00505 2.02990 R16 2.02532 -0.00047 -0.00392 0.00212 -0.00180 2.02352 R17 2.02602 -0.00070 -0.00328 0.00026 -0.00302 2.02300 R18 2.01812 0.00066 -0.00755 0.01954 0.01183 2.02995 A1 2.07151 0.00096 0.01371 0.00061 0.01374 2.08525 A2 2.07108 0.00020 0.01328 -0.00724 0.00692 2.07800 A3 2.13031 -0.00230 -0.03658 0.00668 -0.04860 2.08171 A4 2.13197 0.00264 0.01193 0.02295 0.02227 2.15425 A5 2.12139 -0.00049 0.00692 -0.02905 -0.02890 2.09249 A6 1.60012 0.00632 0.07736 0.02445 0.10707 1.70719 A7 2.02651 -0.00252 -0.02194 -0.00174 -0.02403 2.00248 A8 1.69520 -0.00417 -0.04893 0.01329 -0.03451 1.66069 A9 1.44719 -0.00030 -0.01533 -0.03636 -0.05123 1.39596 A10 2.11932 -0.00070 0.00500 -0.01975 -0.02776 2.09156 A11 2.10377 -0.00010 -0.01439 0.02002 -0.01675 2.08702 A12 1.60946 0.00754 0.11631 0.01074 0.13250 1.74196 A13 2.04883 -0.00098 -0.00111 -0.01737 -0.02604 2.02279 A14 1.63791 -0.00288 -0.04801 0.04789 0.00055 1.63846 A15 1.60483 0.00632 0.05865 0.04900 0.10382 1.70865 A16 2.07465 -0.00006 0.01663 -0.01261 0.00773 2.08237 A17 2.07333 -0.00048 0.01538 -0.01586 0.00176 2.07509 A18 2.12833 -0.00028 -0.03843 0.02567 -0.03413 2.09421 A19 1.64439 0.00261 0.06621 0.01774 0.08839 1.73279 A20 1.57895 0.00984 0.07994 0.05144 0.12873 1.70768 A21 1.61691 -0.00131 -0.02704 0.05133 0.02359 1.64050 A22 2.10441 -0.00008 -0.01377 0.02272 -0.00926 2.09515 A23 2.12157 -0.00055 0.00708 -0.02361 -0.02979 2.09178 A24 2.04756 -0.00102 -0.00230 -0.01691 -0.02974 2.01782 A25 1.56606 0.00872 0.09393 0.02176 0.12313 1.68919 A26 1.67832 -0.00343 -0.03263 0.01006 -0.02296 1.65536 A27 1.56458 0.00174 0.02449 0.03962 0.06114 1.62572 A28 2.02860 0.00835 0.08242 0.01942 0.10791 2.13652 A29 1.45653 -0.00171 -0.01187 0.01845 0.00695 1.46349 A30 2.12773 -0.00066 0.01285 -0.03451 -0.03212 2.09562 A31 2.10523 0.00080 -0.01304 0.04742 0.02580 2.13103 A32 2.04491 -0.00094 -0.00477 -0.02043 -0.02707 2.01785 D1 -0.05690 -0.00242 -0.05307 -0.04740 -0.10738 -0.16428 D2 -3.10775 0.00274 0.03156 0.05985 0.09377 -3.01399 D3 1.44023 0.00376 0.04079 0.03264 0.07372 1.51395 D4 -3.04279 0.00614 0.09215 -0.04712 0.03303 -3.00976 D5 0.18955 0.01130 0.17677 0.06012 0.23417 0.42372 D6 -1.54566 0.01232 0.18600 0.03292 0.21413 -1.33153 D7 3.09230 -0.00393 -0.04597 -0.08313 -0.12959 2.96271 D8 0.11557 0.00911 0.10778 0.04273 0.14617 0.26174 D9 -1.51762 -0.00272 -0.03131 -0.02216 -0.05286 -1.57048 D10 -0.20496 -0.01241 -0.19115 -0.08273 -0.26880 -0.47376 D11 3.10150 0.00062 -0.03739 0.04313 0.00696 3.10846 D12 1.46830 -0.01120 -0.17648 -0.02177 -0.19207 1.27624 D13 1.94674 0.00664 0.09579 0.04308 0.14945 2.09619 D14 -1.28096 0.00183 0.01548 -0.06013 -0.04270 -1.32366 D15 1.07825 0.00139 0.05678 -0.03176 0.00724 1.08549 D16 -1.05251 0.00118 0.03353 -0.00031 0.02446 -1.02805 D17 -3.09966 0.00209 0.03653 0.01509 0.04614 -3.05352 D18 -1.05252 0.00131 0.04041 -0.00786 0.02337 -1.02915 D19 3.09990 0.00111 0.01716 0.02359 0.04059 3.14050 D20 1.05275 0.00201 0.02016 0.03899 0.06227 1.11502 D21 2.11994 0.00481 0.04670 0.05026 0.10005 2.21999 D22 -0.94039 0.00035 -0.02564 0.00460 -0.00246 -0.94285 D23 -3.04713 -0.00060 -0.01253 -0.02383 -0.03054 -3.07767 D24 1.18750 -0.00009 -0.01446 -0.01148 -0.01625 1.17126 D25 1.18382 0.00017 -0.01097 -0.01000 -0.01160 1.17222 D26 -0.92292 -0.00078 0.00213 -0.03843 -0.03969 -0.96261 D27 -2.97147 -0.00027 0.00020 -0.02608 -0.02539 -2.99686 D28 -3.04648 -0.00044 -0.00832 -0.01935 -0.02541 -3.07189 D29 1.12997 -0.00139 0.00479 -0.04777 -0.05350 1.07647 D30 -0.91858 -0.00088 0.00286 -0.03542 -0.03920 -0.95778 D31 -1.52791 -0.00471 -0.04332 -0.00551 -0.05031 -1.57823 D32 0.09596 0.00832 0.08949 0.06744 0.15368 0.24963 D33 3.08479 -0.00472 -0.05298 -0.07403 -0.12668 2.95811 D34 1.48637 -0.01231 -0.16205 -0.03255 -0.19294 1.29343 D35 3.11024 0.00072 -0.02924 0.04041 0.01105 3.12129 D36 -0.18412 -0.01232 -0.17171 -0.10107 -0.26931 -0.45343 D37 1.48881 0.00187 0.01971 0.02163 0.04049 1.52930 D38 1.45487 -0.00002 -0.00832 0.02713 0.01951 1.47438 D39 -3.09978 0.00325 0.03899 0.04464 0.08464 -3.01514 D40 -0.07195 -0.00531 -0.06710 -0.03678 -0.10987 -0.18183 D41 -1.52556 0.00944 0.13836 0.04843 0.18209 -1.34347 D42 -1.55950 0.00755 0.11032 0.05392 0.16111 -1.39839 D43 0.16903 0.01081 0.15764 0.07143 0.22624 0.39527 D44 -3.08633 0.00226 0.05154 -0.00999 0.03173 -3.05460 Item Value Threshold Converged? Maximum Force 0.013163 0.000450 NO RMS Force 0.004951 0.000300 NO Maximum Displacement 0.396763 0.001800 NO RMS Displacement 0.082633 0.001200 NO Predicted change in Energy=-2.280673D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.166557 1.316013 -0.260542 2 1 0 2.168268 2.383870 -0.384745 3 6 0 3.345964 0.665073 0.018034 4 1 0 4.304502 1.139038 -0.021657 5 1 0 3.375486 -0.406587 0.027236 6 6 0 0.961198 0.665521 -0.030800 7 1 0 0.917123 -0.403852 -0.068747 8 1 0 0.037129 1.180010 -0.217585 9 6 0 2.140211 0.162267 2.413671 10 1 0 2.206046 -0.902256 2.542409 11 6 0 0.909566 0.737778 2.141633 12 1 0 0.007762 0.172230 2.285712 13 1 0 0.799220 1.802251 2.178248 14 6 0 3.296543 0.879982 2.205849 15 1 0 3.268347 1.950033 2.190980 16 1 0 4.269849 0.442764 2.330049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075057 0.000000 3 C 1.375619 2.122136 0.000000 4 H 2.158517 2.498987 1.070053 0.000000 5 H 2.124071 3.068184 1.072106 1.804001 0.000000 6 C 1.388817 2.129558 2.385266 3.376683 2.642267 7 H 2.134434 3.071907 2.655071 3.722508 2.460238 8 H 2.134199 2.453359 3.356942 4.272065 3.704302 9 C 2.912600 3.573155 2.728686 3.401332 2.746738 10 H 3.574746 4.400941 3.182515 3.891636 2.817689 11 C 2.772152 3.267496 3.232799 4.045543 3.443981 12 H 3.528746 4.085398 4.065569 4.971986 4.096011 13 H 2.837910 2.963360 3.527832 4.191233 4.017831 14 C 2.747740 3.200915 2.198900 2.458632 2.531372 15 H 2.761500 2.834209 2.525636 2.574313 3.201082 16 H 3.449285 3.943937 2.499680 2.452859 2.612323 6 7 8 9 10 6 C 0.000000 7 H 1.070954 0.000000 8 H 1.074006 1.818011 0.000000 9 C 2.760213 2.824683 3.518843 0.000000 10 H 3.260212 2.954296 4.081372 1.074298 0.000000 11 C 2.174248 2.487802 2.553943 1.385534 2.128660 12 H 2.553156 2.588877 2.698699 2.136308 2.460258 13 H 2.489635 3.151155 2.589976 2.131485 3.070201 14 C 3.240746 3.533222 4.072693 1.376739 2.116324 15 H 3.450973 4.021865 4.103033 2.125651 3.063909 16 H 4.070676 4.208534 4.994986 2.149658 2.472541 11 12 13 14 15 11 C 0.000000 12 H 1.074176 0.000000 13 H 1.070803 1.815192 0.000000 14 C 2.392071 3.365022 2.662324 0.000000 15 H 2.652516 3.714966 2.473578 1.070526 0.000000 16 H 3.378467 4.270895 3.730485 1.074202 1.814996 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 -1.423824 -0.050139 -0.330758 2 1 0 -1.734782 -0.087776 -1.359172 3 6 0 -1.027118 -1.206896 0.299213 4 1 0 -1.143868 -2.180833 -0.128373 5 1 0 -0.828478 -1.200393 1.352737 6 6 0 -1.090386 1.176489 0.228721 7 1 0 -0.939023 1.256451 1.285905 8 1 0 -1.371013 2.082674 -0.274833 9 6 0 1.411975 0.016045 0.330377 10 1 0 1.727236 -0.013936 1.356938 11 6 0 1.034710 1.226548 -0.228243 12 1 0 1.270748 2.146903 0.272844 13 1 0 0.881922 1.301084 -1.285465 14 6 0 1.087920 -1.163833 -0.300723 15 1 0 0.883995 -1.171609 -1.351618 16 1 0 1.293605 -2.121849 0.139513 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6002710 3.7460887 2.3965685 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2363954994 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_c.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.948901 0.006388 -0.020455 0.314846 Ang= 36.79 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724589. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.612187983 A.U. after 14 cycles NFock= 14 Conv=0.16D-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 0.003017325 -0.008665510 -0.002148451 2 1 0.000134493 -0.000462578 -0.000771922 3 6 0.000717949 0.007329983 0.013628310 4 1 0.000790107 0.003255493 -0.009685510 5 1 -0.000217976 -0.000381292 -0.000919577 6 6 -0.002383998 0.008611326 0.016701199 7 1 -0.000481578 -0.000947120 -0.002785047 8 1 -0.000944337 -0.001879542 -0.001927288 9 6 0.004557910 0.008959251 0.006519738 10 1 -0.000627273 -0.000278211 0.000734943 11 6 -0.002529572 -0.006980578 -0.019387751 12 1 -0.000418475 0.001111090 0.001957177 13 1 -0.000387809 0.001174667 0.002788807 14 6 0.000003263 -0.011861210 -0.012530562 15 1 0.000345254 0.001302264 0.001448782 16 1 -0.001575281 -0.000288032 0.006377153 ------------------------------------------------------------------- Cartesian Forces: Max 0.019387751 RMS 0.006031942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010600685 RMS 0.001924948 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.36D-02 DEPred=-2.28D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 9.01D-01 DXNew= 8.4853D-01 2.7039D+00 Trust test= 1.03D+00 RLast= 9.01D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01012 0.02053 0.02281 0.02337 0.02600 Eigenvalues --- 0.03582 0.04308 0.04597 0.04804 0.05674 Eigenvalues --- 0.06307 0.06472 0.07111 0.07667 0.07905 Eigenvalues --- 0.08009 0.08040 0.08260 0.09190 0.10273 Eigenvalues --- 0.11564 0.12885 0.13198 0.15288 0.15474 Eigenvalues --- 0.20832 0.34425 0.35182 0.36526 0.36528 Eigenvalues --- 0.36731 0.36732 0.36734 0.36751 0.36950 Eigenvalues --- 0.36962 0.42840 0.44367 0.47577 0.51863 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.31598601D-03 EMin= 1.01212629D-02 Quartic linear search produced a step of 0.21744. Iteration 1 RMS(Cart)= 0.02601700 RMS(Int)= 0.00142713 Iteration 2 RMS(Cart)= 0.00051332 RMS(Int)= 0.00134202 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00134202 Iteration 1 RMS(Cart)= 0.00010060 RMS(Int)= 0.00010225 Iteration 2 RMS(Cart)= 0.00004741 RMS(Int)= 0.00011428 Iteration 3 RMS(Cart)= 0.00002272 RMS(Int)= 0.00012708 Iteration 4 RMS(Cart)= 0.00001088 RMS(Int)= 0.00013435 Iteration 5 RMS(Cart)= 0.00000521 RMS(Int)= 0.00013805 Iteration 6 RMS(Cart)= 0.00000249 RMS(Int)= 0.00013986 Iteration 7 RMS(Cart)= 0.00000119 RMS(Int)= 0.00014074 Iteration 8 RMS(Cart)= 0.00000057 RMS(Int)= 0.00014116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03156 -0.00037 0.00008 -0.00126 -0.00118 2.03039 R2 2.59954 -0.00171 0.00329 -0.00608 -0.00270 2.59685 R3 2.62448 0.00127 0.00707 -0.00093 0.00635 2.63084 R4 2.02211 0.00036 0.00352 -0.00411 0.00027 2.02238 R5 2.02599 0.00037 0.00002 0.00123 0.00125 2.02724 R6 4.15532 -0.00654 0.00000 0.00000 0.00000 4.15532 R7 4.64614 0.00102 0.03803 0.06627 0.10361 4.74975 R8 4.63523 0.00414 0.05042 0.15184 0.20070 4.83594 R9 2.02381 0.00106 -0.00054 0.00381 0.00327 2.02708 R10 2.02958 0.00025 0.00106 0.00029 0.00135 2.03093 R11 4.10873 -0.01060 0.00000 0.00000 0.00000 4.10873 R12 2.03013 0.00033 -0.00025 0.00122 0.00097 2.03110 R13 2.61828 0.00273 0.00582 0.00463 0.01033 2.62861 R14 2.60166 -0.00262 0.00259 -0.00695 -0.00459 2.59707 R15 2.02990 0.00003 0.00110 -0.00044 0.00066 2.03055 R16 2.02352 0.00130 -0.00039 0.00453 0.00414 2.02766 R17 2.02300 0.00127 -0.00066 0.00456 0.00390 2.02690 R18 2.02995 -0.00099 0.00257 -0.00284 0.00001 2.02996 A1 2.08525 -0.00181 0.00299 -0.01631 -0.01308 2.07217 A2 2.07800 -0.00148 0.00150 -0.01394 -0.01200 2.06600 A3 2.08171 0.00335 -0.01057 0.03726 0.02405 2.10576 A4 2.15425 -0.00051 0.00484 -0.01158 -0.01057 2.14367 A5 2.09249 -0.00084 -0.00628 -0.00273 -0.01058 2.08191 A6 1.70719 -0.00063 0.02328 -0.00487 0.01835 1.72554 A7 2.00248 0.00072 -0.00522 0.00559 -0.00072 2.00176 A8 1.66069 -0.00074 -0.00750 -0.00067 -0.00770 1.65299 A9 1.39596 -0.00384 -0.01114 -0.04341 -0.05465 1.34131 A10 2.09156 -0.00174 -0.00604 -0.00915 -0.01792 2.07364 A11 2.08702 0.00152 -0.00364 0.01354 0.00561 2.09263 A12 1.74196 0.00043 0.02881 -0.01278 0.01607 1.75803 A13 2.02279 -0.00093 -0.00566 -0.01009 -0.01810 2.00469 A14 1.63846 0.00094 0.00012 0.01487 0.01563 1.65409 A15 1.70865 0.00124 0.02257 0.01120 0.03325 1.74190 A16 2.08237 -0.00125 0.00168 -0.01798 -0.01567 2.06670 A17 2.07509 0.00009 0.00038 -0.00757 -0.00682 2.06827 A18 2.09421 0.00100 -0.00742 0.02682 0.01611 2.11032 A19 1.73279 0.00063 0.01922 0.00046 0.01963 1.75241 A20 1.70768 0.00128 0.02799 0.00667 0.03445 1.74213 A21 1.64050 0.00088 0.00513 0.01229 0.01781 1.65831 A22 2.09515 0.00095 -0.00201 0.00431 -0.00175 2.09340 A23 2.09178 -0.00163 -0.00648 -0.00800 -0.01734 2.07444 A24 2.01782 -0.00050 -0.00647 -0.00443 -0.01397 2.00384 A25 1.68919 0.00117 0.02677 0.00231 0.02964 1.71883 A26 1.65536 -0.00003 -0.00499 0.00677 0.00198 1.65734 A27 1.62572 0.00152 0.01329 0.02982 0.04241 1.66813 A28 2.13652 0.00125 0.02347 -0.00338 0.01966 2.15618 A29 1.46349 -0.00041 0.00151 -0.00599 -0.00340 1.46008 A30 2.09562 -0.00137 -0.00698 -0.00563 -0.01473 2.08088 A31 2.13103 0.00098 0.00561 -0.00177 0.00042 2.13144 A32 2.01785 -0.00041 -0.00589 -0.00401 -0.01103 2.00681 D1 -0.16428 -0.00195 -0.02335 -0.01614 -0.04021 -0.20449 D2 -3.01399 0.00059 0.02039 0.01950 0.03964 -2.97434 D3 1.51395 0.00206 0.01603 0.02395 0.04031 1.55426 D4 -3.00976 -0.00193 0.00718 -0.04026 -0.03423 -3.04399 D5 0.42372 0.00061 0.05092 -0.00462 0.04562 0.46934 D6 -1.33153 0.00208 0.04656 -0.00017 0.04629 -1.28524 D7 2.96271 -0.00175 -0.02818 -0.02647 -0.05406 2.90864 D8 0.26174 0.00140 0.03178 -0.00946 0.02149 0.28323 D9 -1.57048 -0.00086 -0.01149 -0.01924 -0.03105 -1.60153 D10 -0.47376 -0.00184 -0.05845 -0.00291 -0.06024 -0.53400 D11 3.10846 0.00132 0.00151 0.01410 0.01532 3.12377 D12 1.27624 -0.00094 -0.04176 0.00432 -0.03723 1.23901 D13 2.09619 0.00163 0.03250 0.01943 0.05292 2.14911 D14 -1.32366 -0.00101 -0.00928 -0.01564 -0.02501 -1.34866 D15 1.08549 -0.00228 0.00157 -0.03783 -0.03957 1.04592 D16 -1.02805 -0.00108 0.00532 -0.03376 -0.03021 -1.05825 D17 -3.05352 -0.00085 0.01003 -0.03402 -0.02491 -3.07843 D18 -1.02915 -0.00115 0.00508 -0.03397 -0.03043 -1.05958 D19 3.14050 0.00006 0.00883 -0.02990 -0.02107 3.11943 D20 1.11502 0.00029 0.01354 -0.03016 -0.01577 1.09925 D21 2.21999 -0.00021 0.02176 -0.02606 -0.00335 2.21664 D22 -0.94285 0.00272 -0.00053 0.02454 0.02661 -0.91623 D23 -3.07767 0.00120 -0.00664 0.01803 0.01210 -3.06557 D24 1.17126 0.00136 -0.00353 0.01925 0.01696 1.18822 D25 1.17222 0.00124 -0.00252 0.01637 0.01522 1.18744 D26 -0.96261 -0.00028 -0.00863 0.00986 0.00071 -0.96190 D27 -2.99686 -0.00012 -0.00552 0.01108 0.00557 -2.99129 D28 -3.07189 0.00064 -0.00552 0.01053 0.00538 -3.06651 D29 1.07647 -0.00087 -0.01163 0.00402 -0.00913 1.06734 D30 -0.95778 -0.00071 -0.00852 0.00524 -0.00427 -0.96206 D31 -1.57823 -0.00058 -0.01094 -0.00796 -0.01948 -1.59770 D32 0.24963 0.00166 0.03342 0.00171 0.03427 0.28391 D33 2.95811 -0.00157 -0.02755 -0.02064 -0.04749 2.91062 D34 1.29343 -0.00120 -0.04195 -0.00389 -0.04616 1.24727 D35 3.12129 0.00104 0.00240 0.00579 0.00759 3.12888 D36 -0.45343 -0.00219 -0.05856 -0.01657 -0.07417 -0.52759 D37 1.52930 0.00056 0.00880 0.01342 0.02261 1.55191 D38 1.47438 0.00166 0.00424 0.03681 0.04139 1.51577 D39 -3.01514 0.00094 0.01840 0.02155 0.03929 -2.97586 D40 -0.18183 -0.00224 -0.02389 -0.02346 -0.04826 -0.23008 D41 -1.34347 0.00138 0.03959 0.01100 0.05067 -1.29280 D42 -1.39839 0.00248 0.03503 0.03439 0.06945 -1.32894 D43 0.39527 0.00176 0.04919 0.01912 0.06735 0.46262 D44 -3.05460 -0.00141 0.00690 -0.02588 -0.02020 -3.07480 Item Value Threshold Converged? Maximum Force 0.005094 0.000450 NO RMS Force 0.001383 0.000300 NO Maximum Displacement 0.105413 0.001800 NO RMS Displacement 0.025973 0.001200 NO Predicted change in Energy=-2.006854D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.168848 1.307989 -0.277174 2 1 0 2.168898 2.371786 -0.427989 3 6 0 3.356843 0.682341 0.015464 4 1 0 4.306238 1.167462 -0.077439 5 1 0 3.399379 -0.389584 0.015168 6 6 0 0.953716 0.674759 -0.030935 7 1 0 0.906132 -0.395009 -0.094070 8 1 0 0.031540 1.181713 -0.249155 9 6 0 2.138693 0.167371 2.437492 10 1 0 2.195059 -0.895990 2.583449 11 6 0 0.901461 0.730228 2.141977 12 1 0 0.001575 0.170016 2.317954 13 1 0 0.788541 1.795346 2.205914 14 6 0 3.302851 0.860262 2.206489 15 1 0 3.283890 1.932671 2.211984 16 1 0 4.270108 0.422774 2.370613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074434 0.000000 3 C 1.374192 2.112365 0.000000 4 H 2.151297 2.478206 1.070199 0.000000 5 H 2.116937 3.055427 1.072768 1.804262 0.000000 6 C 1.392179 2.124670 2.403587 3.388853 2.667624 7 H 2.127953 3.059614 2.679303 3.741967 2.495645 8 H 2.141219 2.452867 3.372985 4.278169 3.725745 9 C 2.944712 3.615431 2.759583 3.467465 2.786966 10 H 3.611284 4.443849 3.230389 3.974322 2.881475 11 C 2.791482 3.302399 3.248576 4.087724 3.466538 12 H 3.567457 4.133435 4.101433 5.026224 4.142589 13 H 2.882445 3.029045 3.554296 4.240534 4.048427 14 C 2.766768 3.242072 2.198900 2.513461 2.524543 15 H 2.798116 2.899222 2.528507 2.621488 3.198782 16 H 3.494235 4.005734 2.539322 2.559067 2.639359 6 7 8 9 10 6 C 0.000000 7 H 1.072685 0.000000 8 H 1.074723 1.809700 0.000000 9 C 2.784734 2.871286 3.561889 0.000000 10 H 3.292899 3.013539 4.125688 1.074810 0.000000 11 C 2.174248 2.503215 2.584205 1.390999 2.124353 12 H 2.584302 2.637297 2.759434 2.140460 2.453207 13 H 2.507287 3.178271 2.641393 2.127638 3.060084 14 C 3.249448 3.551414 4.103047 1.374309 2.110384 15 H 3.470265 4.048421 4.147158 2.116274 3.053663 16 H 4.102364 4.249678 5.040301 2.147705 2.467846 11 12 13 14 15 11 C 0.000000 12 H 1.074523 0.000000 13 H 1.072994 1.809300 0.000000 14 C 2.405773 3.374505 2.682562 0.000000 15 H 2.669595 3.727167 2.499132 1.072591 0.000000 16 H 3.390366 4.276334 3.745983 1.074206 1.810408 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 -1.441392 -0.027672 -0.314230 2 1 0 -1.782586 -0.057119 -1.332624 3 6 0 -1.052278 -1.200932 0.286150 4 1 0 -1.241268 -2.162807 -0.143273 5 1 0 -0.858642 -1.211407 1.341245 6 6 0 -1.072054 1.201782 0.224467 7 1 0 -0.939685 1.282308 1.285904 8 1 0 -1.369173 2.111741 -0.264126 9 6 0 1.435256 -0.006508 0.314879 10 1 0 1.771019 -0.033380 1.335544 11 6 0 1.055201 1.217883 -0.224846 12 1 0 1.338994 2.131203 0.264957 13 1 0 0.926098 1.297895 -1.287036 14 6 0 1.070603 -1.187041 -0.286863 15 1 0 0.881752 -1.200225 -1.342615 16 1 0 1.301471 -2.143275 0.144688 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5801265 3.6959493 2.3558728 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 228.3049655002 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_c.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.000186 -0.001511 0.008168 Ang= -0.95 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.614665784 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0021 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 0.000070008 -0.001481177 0.002029564 2 1 0.000013155 0.000839002 -0.000361095 3 6 -0.001361221 0.000387901 0.009247952 4 1 0.000550990 0.003292096 -0.005919275 5 1 0.000487171 -0.000294185 0.000775310 6 6 0.000590620 0.001534485 0.014772198 7 1 -0.000705589 -0.000654809 0.000022891 8 1 0.000258896 -0.000121202 -0.000056511 9 6 0.000470177 0.001186989 -0.000831216 10 1 -0.000234409 -0.000613039 0.000643584 11 6 0.001112827 -0.000906277 -0.015660350 12 1 0.000189777 -0.000084450 -0.000020487 13 1 -0.000578811 0.000420386 -0.000131907 14 6 -0.000039770 -0.002502708 -0.007028581 15 1 0.000892608 0.000426064 -0.000953313 16 1 -0.001716429 -0.001429077 0.003471238 ------------------------------------------------------------------- Cartesian Forces: Max 0.015660350 RMS 0.003789663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015589487 RMS 0.001910777 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -2.48D-03 DEPred=-2.01D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 3.52D-01 DXNew= 1.4270D+00 1.0556D+00 Trust test= 1.23D+00 RLast= 3.52D-01 DXMaxT set to 1.06D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00978 0.01549 0.02089 0.02289 0.02365 Eigenvalues --- 0.03524 0.04308 0.04827 0.05370 0.05620 Eigenvalues --- 0.06285 0.06552 0.07120 0.07609 0.07822 Eigenvalues --- 0.07938 0.07983 0.08241 0.09358 0.10392 Eigenvalues --- 0.11314 0.13208 0.13995 0.15244 0.15454 Eigenvalues --- 0.20806 0.34236 0.34999 0.36521 0.36573 Eigenvalues --- 0.36696 0.36731 0.36733 0.36745 0.36951 Eigenvalues --- 0.36970 0.42932 0.44591 0.47576 0.51927 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.35557646D-04 EMin= 9.77613009D-03 Quartic linear search produced a step of 0.41468. Iteration 1 RMS(Cart)= 0.01958155 RMS(Int)= 0.00053020 Iteration 2 RMS(Cart)= 0.00035470 RMS(Int)= 0.00038686 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00038686 Iteration 1 RMS(Cart)= 0.00005334 RMS(Int)= 0.00004992 Iteration 2 RMS(Cart)= 0.00002337 RMS(Int)= 0.00005578 Iteration 3 RMS(Cart)= 0.00001096 RMS(Int)= 0.00006189 Iteration 4 RMS(Cart)= 0.00000515 RMS(Int)= 0.00006529 Iteration 5 RMS(Cart)= 0.00000242 RMS(Int)= 0.00006699 Iteration 6 RMS(Cart)= 0.00000114 RMS(Int)= 0.00006781 Iteration 7 RMS(Cart)= 0.00000054 RMS(Int)= 0.00006819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03039 0.00088 -0.00049 0.00363 0.00315 2.03353 R2 2.59685 -0.00087 -0.00112 -0.00150 -0.00267 2.59418 R3 2.63084 -0.00067 0.00263 -0.00378 -0.00103 2.62980 R4 2.02238 0.00130 0.00011 0.00225 0.00250 2.02488 R5 2.02724 0.00031 0.00052 0.00092 0.00144 2.02868 R6 4.15532 -0.00701 0.00000 0.00000 -0.00001 4.15531 R7 4.74975 -0.00030 0.04297 0.04235 0.08561 4.83536 R8 4.83594 0.00245 0.08323 0.10019 0.18362 5.01955 R9 2.02708 0.00068 0.00136 0.00184 0.00319 2.03028 R10 2.03093 -0.00027 0.00056 -0.00116 -0.00060 2.03033 R11 4.10873 -0.01559 0.00000 0.00000 0.00000 4.10874 R12 2.03110 0.00068 0.00040 0.00237 0.00278 2.03387 R13 2.62861 -0.00029 0.00428 -0.00248 0.00185 2.63046 R14 2.59707 -0.00087 -0.00190 -0.00005 -0.00207 2.59500 R15 2.03055 -0.00012 0.00027 -0.00044 -0.00017 2.03039 R16 2.02766 0.00047 0.00172 0.00086 0.00258 2.03024 R17 2.02690 0.00041 0.00162 0.00063 0.00225 2.02915 R18 2.02996 -0.00058 0.00000 -0.00062 -0.00042 2.02953 A1 2.07217 -0.00030 -0.00543 0.00030 -0.00508 2.06709 A2 2.06600 -0.00018 -0.00497 0.00026 -0.00477 2.06124 A3 2.10576 0.00065 0.00997 0.00288 0.01273 2.11849 A4 2.14367 -0.00146 -0.00438 -0.01773 -0.02338 2.12029 A5 2.08191 0.00048 -0.00439 0.01093 0.00630 2.08821 A6 1.72554 -0.00131 0.00761 -0.00009 0.00718 1.73272 A7 2.00176 0.00063 -0.00030 0.00234 0.00150 2.00326 A8 1.65299 -0.00070 -0.00319 -0.01082 -0.01419 1.63879 A9 1.34131 -0.00357 -0.02266 -0.03200 -0.05467 1.28664 A10 2.07364 0.00014 -0.00743 0.01197 0.00439 2.07803 A11 2.09263 -0.00013 0.00233 -0.00616 -0.00430 2.08833 A12 1.75803 0.00090 0.00666 -0.00692 -0.00053 1.75749 A13 2.00469 -0.00013 -0.00750 0.00032 -0.00759 1.99710 A14 1.65409 -0.00031 0.00648 -0.00215 0.00447 1.65856 A15 1.74190 -0.00037 0.01379 -0.00262 0.01119 1.75308 A16 2.06670 -0.00005 -0.00650 -0.00140 -0.00789 2.05881 A17 2.06827 0.00056 -0.00283 0.00196 -0.00081 2.06745 A18 2.11032 -0.00046 0.00668 0.00176 0.00821 2.11853 A19 1.75241 0.00082 0.00814 -0.00448 0.00335 1.75576 A20 1.74213 -0.00037 0.01429 -0.00389 0.01054 1.75267 A21 1.65831 -0.00034 0.00739 -0.00362 0.00390 1.66221 A22 2.09340 -0.00014 -0.00072 -0.00518 -0.00645 2.08695 A23 2.07444 0.00011 -0.00719 0.01071 0.00327 2.07771 A24 2.00384 -0.00004 -0.00580 0.00062 -0.00568 1.99816 A25 1.71883 -0.00032 0.01229 0.00111 0.01317 1.73199 A26 1.65734 -0.00042 0.00082 -0.00486 -0.00433 1.65302 A27 1.66813 0.00117 0.01759 0.01635 0.03416 1.70229 A28 2.15618 -0.00005 0.00815 -0.00232 0.00439 2.16057 A29 1.46008 -0.00106 -0.00141 -0.01626 -0.01679 1.44329 A30 2.08088 0.00034 -0.00611 0.00861 0.00218 2.08306 A31 2.13144 -0.00037 0.00017 -0.01519 -0.01633 2.11511 A32 2.00681 -0.00013 -0.00458 0.00186 -0.00324 2.00357 D1 -0.20449 -0.00115 -0.01668 -0.01136 -0.02761 -0.23211 D2 -2.97434 -0.00019 0.01644 0.00226 0.01836 -2.95598 D3 1.55426 0.00129 0.01672 0.01217 0.02910 1.58336 D4 -3.04399 -0.00174 -0.01420 -0.02425 -0.03777 -3.08176 D5 0.46934 -0.00078 0.01892 -0.01064 0.00821 0.47755 D6 -1.28524 0.00069 0.01920 -0.00073 0.01894 -1.26629 D7 2.90864 -0.00036 -0.02242 0.00283 -0.01935 2.88929 D8 0.28323 -0.00004 0.00891 -0.01038 -0.00145 0.28177 D9 -1.60153 -0.00014 -0.01288 -0.00020 -0.01303 -1.61457 D10 -0.53400 0.00022 -0.02498 0.01568 -0.00930 -0.54329 D11 3.12377 0.00053 0.00635 0.00248 0.00860 3.13237 D12 1.23901 0.00043 -0.01544 0.01266 -0.00298 1.23603 D13 2.14911 0.00055 0.02195 0.01735 0.03805 2.18716 D14 -1.34866 -0.00038 -0.01037 0.00624 -0.00458 -1.35324 D15 1.04592 -0.00027 -0.01641 -0.01533 -0.03244 1.01348 D16 -1.05825 -0.00047 -0.01253 -0.02330 -0.03619 -1.09444 D17 -3.07843 -0.00044 -0.01033 -0.02680 -0.03727 -3.11569 D18 -1.05958 -0.00036 -0.01262 -0.02407 -0.03696 -1.09654 D19 3.11943 -0.00056 -0.00874 -0.03204 -0.04071 3.07872 D20 1.09925 -0.00053 -0.00654 -0.03554 -0.04179 1.05747 D21 2.21664 -0.00102 -0.00139 -0.03129 -0.03188 2.18476 D22 -0.91623 0.00004 0.01104 -0.01469 -0.00365 -0.91989 D23 -3.06557 0.00005 0.00502 -0.00641 -0.00143 -3.06700 D24 1.18822 0.00024 0.00703 -0.00548 0.00152 1.18974 D25 1.18744 0.00029 0.00631 -0.00427 0.00201 1.18945 D26 -0.96190 0.00029 0.00029 0.00401 0.00423 -0.95766 D27 -2.99129 0.00048 0.00231 0.00494 0.00718 -2.98411 D28 -3.06651 0.00001 0.00223 -0.00492 -0.00270 -3.06921 D29 1.06734 0.00001 -0.00379 0.00336 -0.00048 1.06686 D30 -0.96206 0.00020 -0.00177 0.00430 0.00247 -0.95959 D31 -1.59770 -0.00004 -0.00808 0.00031 -0.00776 -1.60546 D32 0.28391 0.00000 0.01421 -0.00934 0.00479 0.28870 D33 2.91062 -0.00016 -0.01969 0.00405 -0.01539 2.89522 D34 1.24727 0.00023 -0.01914 0.00949 -0.00985 1.23742 D35 3.12888 0.00027 0.00315 -0.00016 0.00269 3.13157 D36 -0.52759 0.00011 -0.03076 0.01323 -0.01749 -0.54509 D37 1.55191 0.00045 0.00938 0.01172 0.02134 1.57326 D38 1.51577 0.00110 0.01716 0.02639 0.04333 1.55910 D39 -2.97586 -0.00015 0.01629 0.00888 0.02473 -2.95113 D40 -0.23008 -0.00065 -0.02001 -0.00453 -0.02396 -0.25405 D41 -1.29280 0.00029 0.02101 0.00309 0.02461 -1.26819 D42 -1.32894 0.00093 0.02880 0.01776 0.04660 -1.28234 D43 0.46262 -0.00032 0.02793 0.00025 0.02800 0.49061 D44 -3.07480 -0.00082 -0.00838 -0.01316 -0.02069 -3.09549 Item Value Threshold Converged? Maximum Force 0.003178 0.000450 NO RMS Force 0.000583 0.000300 NO Maximum Displacement 0.089991 0.001800 NO RMS Displacement 0.019626 0.001200 NO Predicted change in Energy=-5.888343D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.166668 1.304174 -0.278608 2 1 0 2.158987 2.367297 -0.445040 3 6 0 3.362543 0.697005 0.014223 4 1 0 4.296330 1.203761 -0.125060 5 1 0 3.427873 -0.374536 0.014955 6 6 0 0.952567 0.670676 -0.031058 7 1 0 0.900239 -0.400513 -0.095075 8 1 0 0.032766 1.175083 -0.263199 9 6 0 2.135350 0.169824 2.444496 10 1 0 2.179015 -0.893954 2.602116 11 6 0 0.899654 0.734552 2.141608 12 1 0 0.001043 0.176709 2.330602 13 1 0 0.783675 1.800714 2.205583 14 6 0 3.307487 0.844826 2.207454 15 1 0 3.309051 1.918484 2.223543 16 1 0 4.260525 0.390032 2.403206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076099 0.000000 3 C 1.372779 2.109347 0.000000 4 H 2.137550 2.454474 1.071521 0.000000 5 H 2.120114 3.056029 1.073531 1.806887 0.000000 6 C 1.391633 2.122581 2.410546 3.387295 2.687327 7 H 2.131545 3.060668 2.698043 3.756066 2.530161 8 H 2.137859 2.444433 3.375343 4.265898 3.742385 9 C 2.950089 3.630271 2.773112 3.513044 2.805283 10 H 3.623602 4.463331 3.260228 4.039916 2.919391 11 C 2.790562 3.307949 3.254689 4.110395 3.484913 12 H 3.573386 4.142413 4.115338 5.053178 4.172440 13 H 2.886247 3.039458 3.559606 4.257581 4.064769 14 C 2.773620 3.266909 2.198896 2.558763 2.511650 15 H 2.818364 2.940309 2.525068 2.646032 3.185894 16 H 3.523070 4.054448 2.570573 2.656232 2.642275 6 7 8 9 10 6 C 0.000000 7 H 1.074375 0.000000 8 H 1.074407 1.806455 0.000000 9 C 2.788942 2.881008 3.572537 0.000000 10 H 3.299371 3.025491 4.134892 1.076278 0.000000 11 C 2.174249 2.508212 2.593966 1.391978 2.121524 12 H 2.593615 2.650594 2.779489 2.137355 2.442049 13 H 2.511588 3.186223 2.655214 2.131644 3.060302 14 C 3.253753 3.556312 4.115458 1.373216 2.110110 15 H 3.491886 4.068921 4.179782 2.117594 3.054523 16 H 4.116672 4.261208 5.059641 2.136952 2.453746 11 12 13 14 15 11 C 0.000000 12 H 1.074434 0.000000 13 H 1.074358 1.807079 0.000000 14 C 2.411256 3.375517 2.698768 0.000000 15 H 2.685815 3.740075 2.528184 1.073779 0.000000 16 H 3.388596 4.265439 3.757335 1.073983 1.809350 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 -1.443572 -0.017606 -0.306550 2 1 0 -1.802741 -0.037124 -1.320751 3 6 0 -1.062313 -1.201338 0.274779 4 1 0 -1.306788 -2.146235 -0.167442 5 1 0 -0.865325 -1.235713 1.329522 6 6 0 -1.065069 1.208814 0.231289 7 1 0 -0.929979 1.293370 1.293778 8 1 0 -1.371991 2.118340 -0.251320 9 6 0 1.441974 -0.010686 0.307126 10 1 0 1.792053 -0.026925 1.324749 11 6 0 1.059254 1.214276 -0.231943 12 1 0 1.361451 2.124452 0.252480 13 1 0 0.927625 1.298067 -1.294909 14 6 0 1.066799 -1.196587 -0.274771 15 1 0 0.884929 -1.229477 -1.332525 16 1 0 1.328317 -2.139998 0.166844 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5728724 3.6805474 2.3417071 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 227.9900499371 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_c.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000009 -0.001013 0.002532 Ang= 0.31 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.615449398 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0022 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 -0.002067897 0.000848323 0.001694971 2 1 -0.000004816 -0.000155287 -0.000013948 3 6 0.000449373 -0.001563536 0.007347392 4 1 0.000640140 0.002007618 -0.002502613 5 1 0.000143600 0.000413850 0.000560990 6 6 0.000452790 -0.000662854 0.014472543 7 1 0.000099010 0.000460776 0.000754226 8 1 -0.000109779 0.000440463 0.000661901 9 6 -0.002362798 -0.001052587 -0.002657720 10 1 0.000130705 0.000277134 0.000384530 11 6 0.001509936 0.000460308 -0.014240243 12 1 -0.000127300 -0.000331564 -0.000739868 13 1 0.000094486 -0.000423266 -0.000843622 14 6 0.001267485 0.000826157 -0.004458871 15 1 0.000564095 -0.000431319 -0.001557960 16 1 -0.000679030 -0.001114216 0.001138294 ------------------------------------------------------------------- Cartesian Forces: Max 0.014472543 RMS 0.003342323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016603788 RMS 0.001937021 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -7.84D-04 DEPred=-5.89D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 1.7753D+00 8.0245D-01 Trust test= 1.33D+00 RLast= 2.67D-01 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00781 0.01255 0.02083 0.02291 0.02356 Eigenvalues --- 0.03504 0.04317 0.04824 0.05343 0.05640 Eigenvalues --- 0.06309 0.06597 0.07140 0.07556 0.07769 Eigenvalues --- 0.07898 0.07953 0.08214 0.09416 0.10394 Eigenvalues --- 0.11075 0.13421 0.13971 0.15294 0.15518 Eigenvalues --- 0.20817 0.33925 0.34784 0.36529 0.36619 Eigenvalues --- 0.36731 0.36732 0.36744 0.36935 0.36951 Eigenvalues --- 0.37166 0.42980 0.45553 0.47593 0.51988 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-8.38396824D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.49358 -0.49358 Iteration 1 RMS(Cart)= 0.01740565 RMS(Int)= 0.00033896 Iteration 2 RMS(Cart)= 0.00024427 RMS(Int)= 0.00023928 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00023928 Iteration 1 RMS(Cart)= 0.00005006 RMS(Int)= 0.00004697 Iteration 2 RMS(Cart)= 0.00002209 RMS(Int)= 0.00005248 Iteration 3 RMS(Cart)= 0.00001023 RMS(Int)= 0.00005814 Iteration 4 RMS(Cart)= 0.00000475 RMS(Int)= 0.00006125 Iteration 5 RMS(Cart)= 0.00000220 RMS(Int)= 0.00006277 Iteration 6 RMS(Cart)= 0.00000102 RMS(Int)= 0.00006350 Iteration 7 RMS(Cart)= 0.00000047 RMS(Int)= 0.00006384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03353 -0.00015 0.00155 -0.00155 0.00001 2.03354 R2 2.59418 0.00115 -0.00132 0.00438 0.00302 2.59720 R3 2.62980 -0.00071 -0.00051 -0.00329 -0.00374 2.62607 R4 2.02488 0.00159 0.00123 0.00272 0.00399 2.02887 R5 2.02868 -0.00040 0.00071 -0.00191 -0.00120 2.02748 R6 4.15531 -0.00636 0.00000 0.00000 0.00000 4.15531 R7 4.83536 -0.00092 0.04225 0.01399 0.05649 4.89185 R8 5.01955 0.00082 0.09063 0.03618 0.12708 5.14663 R9 2.03028 -0.00051 0.00158 -0.00256 -0.00098 2.02929 R10 2.03033 0.00016 -0.00029 0.00085 0.00055 2.03089 R11 4.10874 -0.01660 0.00000 0.00000 0.00000 4.10874 R12 2.03387 -0.00021 0.00137 -0.00148 -0.00011 2.03376 R13 2.63046 -0.00113 0.00091 -0.00429 -0.00333 2.62713 R14 2.59500 0.00098 -0.00102 0.00417 0.00309 2.59809 R15 2.03039 0.00015 -0.00008 0.00063 0.00055 2.03094 R16 2.03024 -0.00048 0.00127 -0.00222 -0.00095 2.02930 R17 2.02915 -0.00045 0.00111 -0.00203 -0.00092 2.02823 R18 2.02953 0.00026 -0.00021 0.00082 0.00075 2.03028 A1 2.06709 -0.00006 -0.00251 -0.00138 -0.00389 2.06320 A2 2.06124 -0.00004 -0.00235 -0.00145 -0.00389 2.05735 A3 2.11849 0.00022 0.00628 0.00441 0.01063 2.12912 A4 2.12029 -0.00068 -0.01154 -0.00459 -0.01667 2.10362 A5 2.08821 0.00021 0.00311 0.00192 0.00498 2.09319 A6 1.73272 -0.00159 0.00355 -0.00020 0.00325 1.73597 A7 2.00326 0.00032 0.00074 0.00142 0.00206 2.00533 A8 1.63879 -0.00027 -0.00701 -0.00381 -0.01107 1.62772 A9 1.28664 -0.00266 -0.02699 -0.01384 -0.04076 1.24588 A10 2.07803 0.00011 0.00217 0.00298 0.00517 2.08320 A11 2.08833 -0.00019 -0.00212 0.00200 -0.00021 2.08812 A12 1.75749 0.00121 -0.00026 -0.00628 -0.00663 1.75087 A13 1.99710 0.00029 -0.00375 0.00512 0.00132 1.99842 A14 1.65856 -0.00064 0.00220 -0.00376 -0.00150 1.65705 A15 1.75308 -0.00104 0.00552 -0.00952 -0.00397 1.74911 A16 2.05881 0.00021 -0.00390 0.00057 -0.00338 2.05543 A17 2.06745 0.00000 -0.00040 -0.00197 -0.00235 2.06510 A18 2.11853 -0.00012 0.00405 0.00451 0.00850 2.12703 A19 1.75576 0.00092 0.00165 -0.00685 -0.00529 1.75047 A20 1.75267 -0.00098 0.00520 -0.01033 -0.00508 1.74759 A21 1.66221 -0.00060 0.00192 -0.00470 -0.00274 1.65947 A22 2.08695 -0.00006 -0.00318 0.00321 -0.00008 2.08688 A23 2.07771 0.00016 0.00162 0.00390 0.00553 2.08324 A24 1.99816 0.00022 -0.00280 0.00417 0.00129 1.99945 A25 1.73199 -0.00091 0.00650 -0.00285 0.00356 1.73555 A26 1.65302 -0.00046 -0.00214 -0.00677 -0.00923 1.64378 A27 1.70229 0.00073 0.01686 0.00307 0.02014 1.72243 A28 2.16057 -0.00058 0.00217 -0.00369 -0.00261 2.15796 A29 1.44329 -0.00091 -0.00829 -0.01385 -0.02154 1.42174 A30 2.08306 0.00041 0.00107 0.00489 0.00597 2.08903 A31 2.11511 -0.00013 -0.00806 -0.00529 -0.01373 2.10138 A32 2.00357 0.00000 -0.00160 0.00326 0.00162 2.00519 D1 -0.23211 -0.00065 -0.01363 -0.00090 -0.01420 -0.24631 D2 -2.95598 -0.00032 0.00906 0.00223 0.01108 -2.94490 D3 1.58336 0.00090 0.01436 0.00634 0.02087 1.60423 D4 -3.08176 -0.00107 -0.01864 -0.00682 -0.02494 -3.10670 D5 0.47755 -0.00075 0.00405 -0.00369 0.00034 0.47789 D6 -1.26629 0.00048 0.00935 0.00042 0.01013 -1.25616 D7 2.88929 0.00012 -0.00955 0.01163 0.00219 2.89149 D8 0.28177 -0.00040 -0.00072 -0.01067 -0.01133 0.27045 D9 -1.61457 0.00014 -0.00643 0.00429 -0.00204 -1.61661 D10 -0.54329 0.00054 -0.00459 0.01754 0.01289 -0.53041 D11 3.13237 0.00002 0.00424 -0.00476 -0.00063 3.13174 D12 1.23603 0.00056 -0.00147 0.01020 0.00865 1.24468 D13 2.18716 -0.00009 0.01878 0.00842 0.02606 2.21322 D14 -1.35324 -0.00041 -0.00226 0.00563 0.00292 -1.35032 D15 1.01348 -0.00030 -0.01601 -0.01643 -0.03273 0.98075 D16 -1.09444 -0.00044 -0.01786 -0.01931 -0.03736 -1.13180 D17 -3.11569 -0.00046 -0.01839 -0.02186 -0.04034 3.12715 D18 -1.09654 -0.00017 -0.01824 -0.01748 -0.03586 -1.13240 D19 3.07872 -0.00031 -0.02009 -0.02037 -0.04049 3.03823 D20 1.05747 -0.00034 -0.02062 -0.02291 -0.04347 1.01400 D21 2.18476 -0.00065 -0.01573 -0.02199 -0.03716 2.14760 D22 -0.91989 -0.00023 -0.00180 -0.01296 -0.01485 -0.93474 D23 -3.06700 -0.00015 -0.00070 -0.01053 -0.01128 -3.07828 D24 1.18974 -0.00003 0.00075 -0.01168 -0.01098 1.17875 D25 1.18945 -0.00003 0.00099 -0.01224 -0.01129 1.17816 D26 -0.95766 0.00005 0.00209 -0.00980 -0.00772 -0.96538 D27 -2.98411 0.00017 0.00354 -0.01096 -0.00742 -2.99154 D28 -3.06921 -0.00008 -0.00133 -0.00966 -0.01103 -3.08024 D29 1.06686 0.00000 -0.00023 -0.00723 -0.00746 1.05940 D30 -0.95959 0.00012 0.00122 -0.00838 -0.00716 -0.96675 D31 -1.60546 0.00016 -0.00383 0.00291 -0.00084 -1.60629 D32 0.28870 -0.00045 0.00236 -0.01291 -0.01050 0.27820 D33 2.89522 0.00026 -0.00760 0.01144 0.00395 2.89917 D34 1.23742 0.00052 -0.00486 0.01433 0.00939 1.24681 D35 3.13157 -0.00009 0.00133 -0.00148 -0.00028 3.13130 D36 -0.54509 0.00062 -0.00863 0.02286 0.01417 -0.53091 D37 1.57326 0.00038 0.01053 0.00929 0.02005 1.59330 D38 1.55910 0.00076 0.02139 0.01899 0.04008 1.59918 D39 -2.95113 -0.00060 0.01221 0.00092 0.01293 -2.93820 D40 -0.25405 0.00014 -0.01183 0.00920 -0.00212 -0.25617 D41 -1.26819 -0.00002 0.01215 -0.00262 0.00992 -1.25827 D42 -1.28234 0.00036 0.02300 0.00709 0.02995 -1.25238 D43 0.49061 -0.00099 0.01382 -0.01099 0.00280 0.49342 D44 -3.09549 -0.00025 -0.01021 -0.00271 -0.01225 -3.10774 Item Value Threshold Converged? Maximum Force 0.001315 0.000450 NO RMS Force 0.000444 0.000300 NO Maximum Displacement 0.066308 0.001800 NO RMS Displacement 0.017471 0.001200 NO Predicted change in Energy=-2.373265D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.161275 1.300573 -0.274611 2 1 0 2.142701 2.362312 -0.448859 3 6 0 3.368384 0.710684 0.014921 4 1 0 4.287822 1.238849 -0.153484 5 1 0 3.455280 -0.358686 0.015034 6 6 0 0.951961 0.660878 -0.030702 7 1 0 0.903086 -0.410565 -0.083466 8 1 0 0.029672 1.161103 -0.263369 9 6 0 2.129339 0.171985 2.442186 10 1 0 2.161308 -0.891111 2.606686 11 6 0 0.898543 0.744091 2.141297 12 1 0 -0.003565 0.191091 2.329512 13 1 0 0.787097 1.810903 2.192879 14 6 0 3.312843 0.831924 2.209770 15 1 0 3.336084 1.904783 2.229505 16 1 0 4.251943 0.355319 2.422446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076103 0.000000 3 C 1.374377 2.108380 0.000000 4 H 2.130888 2.439459 1.073632 0.000000 5 H 2.124025 3.056451 1.072894 1.809321 0.000000 6 C 1.389655 2.118394 2.417366 3.387786 2.703369 7 H 2.132504 3.059250 2.710088 3.765888 2.554621 8 H 2.136191 2.437663 3.380432 4.260278 3.757933 9 C 2.942061 3.627100 2.777957 3.540445 2.816167 10 H 3.620131 4.463346 3.277197 4.083788 2.945250 11 C 2.782225 3.297798 3.259249 4.122865 3.503429 12 H 3.563557 4.127954 4.122784 5.067452 4.197936 13 H 2.870072 3.020015 3.552045 4.252969 4.070544 14 C 2.778110 3.283234 2.198896 2.588657 2.500941 15 H 2.831227 2.967681 2.516207 2.651020 3.168814 16 H 3.540977 4.089170 2.589042 2.723477 2.634409 6 7 8 9 10 6 C 0.000000 7 H 1.073854 0.000000 8 H 1.074699 1.807030 0.000000 9 C 2.782160 2.867399 3.564686 0.000000 10 H 3.290441 3.008482 4.122216 1.076222 0.000000 11 C 2.174249 2.506556 2.590609 1.390216 2.117793 12 H 2.589274 2.646973 2.768585 2.135963 2.436116 13 H 2.508795 3.182785 2.651243 2.133031 3.059505 14 C 3.259254 3.551005 4.123589 1.374852 2.110076 15 H 3.512816 4.078008 4.207118 2.122276 3.056040 16 H 4.123249 4.252178 5.068576 2.130598 2.440960 11 12 13 14 15 11 C 0.000000 12 H 1.074725 0.000000 13 H 1.073857 1.807652 0.000000 14 C 2.416867 3.379876 2.708889 0.000000 15 H 2.701220 3.754996 2.550979 1.073292 0.000000 16 H 3.387548 4.259689 3.765181 1.074380 1.810210 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 -1.439776 -0.011391 -0.302300 2 1 0 -1.807345 -0.019732 -1.313645 3 6 0 -1.065359 -1.206952 0.262817 4 1 0 -1.343378 -2.137395 -0.195076 5 1 0 -0.868569 -1.262882 1.316025 6 6 0 -1.062271 1.210322 0.241806 7 1 0 -0.914878 1.291283 1.302411 8 1 0 -1.368767 2.122605 -0.236500 9 6 0 1.439208 -0.005900 0.303622 10 1 0 1.797236 -0.010694 1.318535 11 6 0 1.057305 1.214093 -0.242698 12 1 0 1.359110 2.127505 0.236495 13 1 0 0.912175 1.293509 -1.303734 14 6 0 1.069659 -1.202654 -0.263326 15 1 0 0.889961 -1.257321 -1.320055 16 1 0 1.351868 -2.131986 0.196014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5601461 3.6858539 2.3374369 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 227.9101216008 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_c.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000039 -0.000442 0.000269 Ang= 0.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.615746061 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0022 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 -0.001960258 0.000981818 0.000290883 2 1 0.000095322 -0.000023198 0.000033622 3 6 0.000453419 -0.000818261 0.006739095 4 1 0.000047827 0.000682105 -0.000295244 5 1 -0.000047631 0.000064454 -0.000019458 6 6 0.000542667 -0.000235988 0.014529943 7 1 0.000253506 0.000224097 0.000567259 8 1 0.000120798 0.000275661 0.000518760 9 6 -0.002338160 -0.000753102 -0.001405886 10 1 0.000298215 0.000146086 0.000211222 11 6 0.001497327 -0.000143325 -0.014106118 12 1 0.000080493 -0.000132529 -0.000546388 13 1 0.000258739 -0.000206585 -0.000560939 14 6 0.000751732 0.000543283 -0.004853403 15 1 0.000198754 -0.000233013 -0.001025683 16 1 -0.000252748 -0.000371502 -0.000077665 ------------------------------------------------------------------- Cartesian Forces: Max 0.014529943 RMS 0.003227313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015416598 RMS 0.001762984 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -2.97D-04 DEPred=-2.37D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 1.7753D+00 6.0488D-01 Trust test= 1.25D+00 RLast= 2.02D-01 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00626 0.01436 0.02075 0.02292 0.02362 Eigenvalues --- 0.03483 0.04323 0.04726 0.05134 0.05634 Eigenvalues --- 0.06320 0.06566 0.07063 0.07523 0.07708 Eigenvalues --- 0.07892 0.07947 0.08231 0.09387 0.10292 Eigenvalues --- 0.10980 0.13568 0.14008 0.15395 0.15586 Eigenvalues --- 0.20850 0.33647 0.34593 0.36529 0.36614 Eigenvalues --- 0.36732 0.36734 0.36745 0.36941 0.36954 Eigenvalues --- 0.37149 0.42991 0.45354 0.47593 0.52013 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.21026691D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.64649 -0.92257 0.27608 Iteration 1 RMS(Cart)= 0.01079543 RMS(Int)= 0.00009280 Iteration 2 RMS(Cart)= 0.00007212 RMS(Int)= 0.00006215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006215 Iteration 1 RMS(Cart)= 0.00000858 RMS(Int)= 0.00000726 Iteration 2 RMS(Cart)= 0.00000342 RMS(Int)= 0.00000811 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000897 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03354 -0.00003 -0.00086 0.00093 0.00006 2.03360 R2 2.59720 0.00080 0.00269 0.00015 0.00284 2.60004 R3 2.62607 -0.00081 -0.00213 -0.00245 -0.00460 2.62147 R4 2.02887 0.00091 0.00189 -0.00070 0.00118 2.03005 R5 2.02748 -0.00007 -0.00118 0.00092 -0.00025 2.02722 R6 4.15531 -0.00555 0.00000 0.00000 0.00001 4.15532 R7 4.89185 -0.00136 0.01289 0.00215 0.01499 4.90684 R8 5.14663 -0.00022 0.03146 0.00641 0.03786 5.18449 R9 2.02929 -0.00026 -0.00152 0.00065 -0.00087 2.02842 R10 2.03089 -0.00009 0.00052 -0.00094 -0.00041 2.03047 R11 4.10874 -0.01542 0.00000 0.00000 0.00000 4.10873 R12 2.03376 -0.00010 -0.00084 0.00062 -0.00022 2.03355 R13 2.62713 -0.00143 -0.00266 -0.00293 -0.00560 2.62153 R14 2.59809 0.00045 0.00257 -0.00023 0.00235 2.60045 R15 2.03094 -0.00010 0.00040 -0.00084 -0.00044 2.03050 R16 2.02930 -0.00026 -0.00132 0.00044 -0.00089 2.02841 R17 2.02823 -0.00025 -0.00122 0.00037 -0.00085 2.02738 R18 2.03028 0.00033 0.00060 -0.00074 -0.00017 2.03012 A1 2.06320 0.00009 -0.00111 0.00167 0.00058 2.06378 A2 2.05735 0.00022 -0.00120 0.00332 0.00216 2.05951 A3 2.12912 -0.00029 0.00336 -0.00513 -0.00182 2.12730 A4 2.10362 -0.00037 -0.00432 -0.00208 -0.00617 2.09745 A5 2.09319 0.00017 0.00148 -0.00085 0.00066 2.09385 A6 1.73597 -0.00137 0.00012 0.00223 0.00236 1.73833 A7 2.00533 0.00005 0.00092 0.00071 0.00169 2.00702 A8 1.62772 -0.00007 -0.00324 0.00159 -0.00163 1.62609 A9 1.24588 -0.00193 -0.01126 -0.00238 -0.01365 1.23223 A10 2.08320 0.00011 0.00213 0.00082 0.00289 2.08610 A11 2.08812 -0.00037 0.00105 -0.00089 0.00009 2.08820 A12 1.75087 0.00138 -0.00414 -0.00018 -0.00439 1.74648 A13 1.99842 0.00033 0.00295 0.00159 0.00448 2.00290 A14 1.65705 -0.00060 -0.00220 -0.00110 -0.00327 1.65378 A15 1.74911 -0.00097 -0.00566 -0.00172 -0.00735 1.74176 A16 2.05543 0.00041 -0.00001 0.00341 0.00341 2.05884 A17 2.06510 -0.00011 -0.00130 0.00022 -0.00110 2.06400 A18 2.12703 -0.00027 0.00322 -0.00339 -0.00022 2.12681 A19 1.75047 0.00094 -0.00435 -0.00066 -0.00504 1.74543 A20 1.74759 -0.00079 -0.00619 -0.00123 -0.00741 1.74019 A21 1.65947 -0.00050 -0.00285 -0.00098 -0.00380 1.65566 A22 2.08688 -0.00020 0.00173 0.00007 0.00172 2.08860 A23 2.08324 0.00012 0.00267 -0.00008 0.00252 2.08576 A24 1.99945 0.00024 0.00240 0.00146 0.00378 2.00324 A25 1.73555 -0.00071 -0.00133 0.00224 0.00091 1.73646 A26 1.64378 -0.00035 -0.00477 -0.00357 -0.00825 1.63553 A27 1.72243 0.00050 0.00359 0.00084 0.00433 1.72675 A28 2.15796 -0.00051 -0.00290 0.00176 -0.00099 2.15697 A29 1.42174 -0.00054 -0.00929 -0.00450 -0.01393 1.40782 A30 2.08903 0.00035 0.00326 0.00028 0.00358 2.09260 A31 2.10138 -0.00012 -0.00437 -0.00077 -0.00490 2.09648 A32 2.00519 0.00003 0.00194 0.00065 0.00269 2.00788 D1 -0.24631 -0.00048 -0.00156 -0.00016 -0.00178 -0.24809 D2 -2.94490 -0.00010 0.00209 0.00542 0.00753 -2.93737 D3 1.60423 0.00077 0.00546 0.00240 0.00784 1.61207 D4 -3.10670 -0.00061 -0.00570 -0.00017 -0.00593 -3.11264 D5 0.47789 -0.00023 -0.00205 0.00541 0.00337 0.48126 D6 -1.25616 0.00064 0.00132 0.00240 0.00368 -1.25248 D7 2.89149 0.00012 0.00676 0.00486 0.01164 2.90313 D8 0.27045 -0.00012 -0.00692 0.00116 -0.00579 0.26465 D9 -1.61661 0.00029 0.00228 0.00369 0.00594 -1.61067 D10 -0.53041 0.00024 0.01090 0.00462 0.01555 -0.51485 D11 3.13174 0.00000 -0.00278 0.00092 -0.00189 3.12985 D12 1.24468 0.00040 0.00641 0.00345 0.00985 1.25453 D13 2.21322 -0.00016 0.00634 0.00358 0.01011 2.22333 D14 -1.35032 -0.00048 0.00315 -0.00206 0.00112 -1.34921 D15 0.98075 0.00005 -0.01221 -0.00303 -0.01511 0.96564 D16 -1.13180 -0.00009 -0.01416 -0.00288 -0.01701 -1.14881 D17 3.12715 -0.00013 -0.01579 -0.00294 -0.01872 3.10843 D18 -1.13240 0.00012 -0.01298 -0.00289 -0.01581 -1.14822 D19 3.03823 -0.00003 -0.01494 -0.00274 -0.01771 3.02052 D20 1.01400 -0.00007 -0.01657 -0.00280 -0.01942 0.99458 D21 2.14760 -0.00017 -0.01523 -0.00344 -0.01880 2.12880 D22 -0.93474 -0.00043 -0.00859 -0.01110 -0.01964 -0.95437 D23 -3.07828 -0.00026 -0.00690 -0.01055 -0.01743 -3.09571 D24 1.17875 -0.00023 -0.00752 -0.01158 -0.01908 1.15968 D25 1.17816 -0.00019 -0.00785 -0.01057 -0.01840 1.15976 D26 -0.96538 -0.00002 -0.00616 -0.01002 -0.01619 -0.98158 D27 -2.99154 0.00001 -0.00678 -0.01106 -0.01784 -3.00938 D28 -3.08024 -0.00017 -0.00639 -0.00951 -0.01589 -3.09613 D29 1.05940 0.00000 -0.00469 -0.00896 -0.01368 1.04572 D30 -0.96675 0.00003 -0.00531 -0.01000 -0.01533 -0.98208 D31 -1.60629 0.00021 0.00160 0.00131 0.00287 -1.60342 D32 0.27820 -0.00020 -0.00811 -0.00058 -0.00874 0.26946 D33 2.89917 0.00019 0.00680 0.00291 0.00972 2.90889 D34 1.24681 0.00032 0.00879 0.00232 0.01110 1.25791 D35 3.13130 -0.00010 -0.00092 0.00042 -0.00051 3.13079 D36 -0.53091 0.00029 0.01399 0.00392 0.01795 -0.51296 D37 1.59330 0.00033 0.00707 0.00478 0.01182 1.60512 D38 1.59918 0.00042 0.01395 0.00682 0.02081 1.61999 D39 -2.93820 -0.00042 0.00153 0.00201 0.00358 -2.93462 D40 -0.25617 0.00024 0.00524 0.00256 0.00767 -0.24849 D41 -1.25827 0.00015 -0.00038 0.00327 0.00285 -1.25542 D42 -1.25238 0.00023 0.00650 0.00530 0.01184 -1.24055 D43 0.49342 -0.00060 -0.00592 0.00050 -0.00539 0.48802 D44 -3.10774 0.00005 -0.00220 0.00104 -0.00130 -3.10903 Item Value Threshold Converged? Maximum Force 0.001408 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.036782 0.001800 NO RMS Displacement 0.010820 0.001200 NO Predicted change in Energy=-4.838634D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.156501 1.302038 -0.272415 2 1 0 2.130670 2.363523 -0.447490 3 6 0 3.368910 0.718960 0.015907 4 1 0 4.282032 1.257393 -0.158219 5 1 0 3.464578 -0.349510 0.010027 6 6 0 0.954936 0.652488 -0.030122 7 1 0 0.915426 -0.419394 -0.071084 8 1 0 0.028383 1.146003 -0.259137 9 6 0 2.123882 0.170741 2.439987 10 1 0 2.150193 -0.891887 2.607721 11 6 0 0.900237 0.752007 2.141158 12 1 0 -0.006864 0.206102 2.324713 13 1 0 0.798481 1.819826 2.180763 14 6 0 3.313352 0.823921 2.211598 15 1 0 3.346925 1.896069 2.230696 16 1 0 4.246132 0.335854 2.425642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076136 0.000000 3 C 1.375880 2.110110 0.000000 4 H 2.129064 2.436300 1.074254 0.000000 5 H 2.125665 3.057643 1.072760 1.810711 0.000000 6 C 1.387220 2.117589 2.415327 3.384063 2.702576 7 H 2.131697 3.059923 2.706104 3.762080 2.551400 8 H 2.133872 2.436686 3.378925 4.256303 3.757186 9 C 2.939051 3.625722 2.779712 3.548111 2.823621 10 H 3.620571 4.464571 3.285970 4.100557 2.961384 11 C 2.775981 3.288168 3.257627 4.120569 3.511539 12 H 3.553350 4.112010 4.121827 5.066043 4.209203 13 H 2.851387 2.996340 3.536328 4.233473 4.065242 14 C 2.781586 3.292394 2.198900 2.596588 2.499345 15 H 2.834705 2.978334 2.508259 2.643718 3.160354 16 H 3.546770 4.103841 2.592896 2.743512 2.629781 6 7 8 9 10 6 C 0.000000 7 H 1.073392 0.000000 8 H 1.074479 1.809054 0.000000 9 C 2.774879 2.848526 3.553522 0.000000 10 H 3.282065 2.987289 4.107791 1.076107 0.000000 11 C 2.174248 2.503283 2.583946 1.387254 2.117182 12 H 2.582551 2.642292 2.749716 2.134155 2.436918 13 H 2.505030 3.177830 2.645790 2.131517 3.059871 14 C 3.258346 3.536455 4.123019 1.376097 2.110415 15 H 3.518438 4.070841 4.215992 2.125180 3.057289 16 H 4.118617 4.230561 5.064956 2.128712 2.435870 11 12 13 14 15 11 C 0.000000 12 H 1.074493 0.000000 13 H 1.073388 1.809256 0.000000 14 C 2.415214 3.379102 2.705061 0.000000 15 H 2.702440 3.756691 2.550073 1.072843 0.000000 16 H 3.383656 4.256172 3.761441 1.074292 1.811310 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 -1.438514 -0.006155 -0.302598 2 1 0 -1.807870 -0.007090 -1.313362 3 6 0 -1.066910 -1.207380 0.255984 4 1 0 -1.353572 -2.131538 -0.210685 5 1 0 -0.875181 -1.271960 1.309494 6 6 0 -1.059358 1.207931 0.251131 7 1 0 -0.899193 1.279326 1.310102 8 1 0 -1.360793 2.124747 -0.221194 9 6 0 1.437350 -0.001885 0.303542 10 1 0 1.799700 -0.001231 1.316808 11 6 0 1.055951 1.210858 -0.251675 12 1 0 1.353168 2.129002 0.220776 13 1 0 0.897575 1.280781 -1.311009 14 6 0 1.071378 -1.204302 -0.256728 15 1 0 0.889787 -1.269280 -1.312093 16 1 0 1.356988 -2.127161 0.213229 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5653271 3.6896443 2.3407644 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 228.0249089830 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_c.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 -0.000372 0.000273 Ang= 0.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.615816739 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0021 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 -0.000684742 0.000194671 -0.000159403 2 1 0.000048080 -0.000118990 0.000077972 3 6 0.000537583 0.000014470 0.006867283 4 1 0.000034062 0.000105286 0.000270497 5 1 -0.000050198 0.000037140 -0.000189713 6 6 -0.000411933 0.000693539 0.014332440 7 1 0.000115686 0.000111332 0.000106712 8 1 -0.000126353 -0.000047171 0.000168157 9 6 -0.000704247 -0.000110262 -0.000106674 10 1 0.000085767 0.000102347 0.000053279 11 6 0.000356873 -0.000733471 -0.014265502 12 1 -0.000093626 0.000052572 -0.000163641 13 1 0.000091185 -0.000078616 -0.000104280 14 6 0.000672808 -0.000203557 -0.006423709 15 1 0.000059885 -0.000058664 -0.000317084 16 1 0.000069171 0.000039374 -0.000146335 ------------------------------------------------------------------- Cartesian Forces: Max 0.014332440 RMS 0.003230548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014149446 RMS 0.001614746 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -7.07D-05 DEPred=-4.84D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 9.81D-02 DXNew= 1.7753D+00 2.9444D-01 Trust test= 1.46D+00 RLast= 9.81D-02 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00587 0.01513 0.02093 0.02278 0.02354 Eigenvalues --- 0.03451 0.04248 0.04429 0.04991 0.05599 Eigenvalues --- 0.06194 0.06460 0.06923 0.07437 0.07677 Eigenvalues --- 0.07919 0.07957 0.08268 0.09314 0.10146 Eigenvalues --- 0.10981 0.13531 0.13982 0.15308 0.15577 Eigenvalues --- 0.20814 0.33534 0.34535 0.36528 0.36633 Eigenvalues --- 0.36721 0.36732 0.36739 0.36861 0.36952 Eigenvalues --- 0.37133 0.42583 0.43162 0.47584 0.52915 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.09380696D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07127 0.05766 -0.24531 0.11637 Iteration 1 RMS(Cart)= 0.00283674 RMS(Int)= 0.00004910 Iteration 2 RMS(Cart)= 0.00000473 RMS(Int)= 0.00004883 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004883 Iteration 1 RMS(Cart)= 0.00000976 RMS(Int)= 0.00000891 Iteration 2 RMS(Cart)= 0.00000420 RMS(Int)= 0.00000995 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00001102 Iteration 4 RMS(Cart)= 0.00000089 RMS(Int)= 0.00001160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03360 -0.00013 -0.00036 0.00003 -0.00033 2.03328 R2 2.60004 0.00073 0.00090 0.00098 0.00189 2.60192 R3 2.62147 0.00021 -0.00069 0.00000 -0.00070 2.62076 R4 2.03005 0.00077 0.00031 -0.00007 0.00023 2.03028 R5 2.02722 -0.00004 -0.00034 0.00024 -0.00010 2.02712 R6 4.15532 -0.00547 0.00000 0.00000 0.00000 4.15532 R7 4.90684 -0.00152 -0.00161 -0.00118 -0.00284 4.90400 R8 5.18449 -0.00053 -0.00229 0.00090 -0.00141 5.18307 R9 2.02842 -0.00012 -0.00056 0.00016 -0.00040 2.02802 R10 2.03047 0.00005 0.00011 -0.00007 0.00004 2.03051 R11 4.10873 -0.01415 0.00000 0.00000 0.00000 4.10873 R12 2.03355 -0.00009 -0.00035 0.00010 -0.00025 2.03329 R13 2.62153 -0.00007 -0.00104 0.00007 -0.00099 2.62055 R14 2.60045 0.00040 0.00081 0.00074 0.00156 2.60201 R15 2.03050 0.00002 0.00006 -0.00009 -0.00003 2.03047 R16 2.02841 -0.00009 -0.00049 0.00015 -0.00033 2.02807 R17 2.02738 -0.00006 -0.00044 0.00019 -0.00025 2.02713 R18 2.03012 0.00047 0.00013 -0.00014 -0.00004 2.03008 A1 2.06378 -0.00010 0.00013 -0.00059 -0.00045 2.06333 A2 2.05951 -0.00009 0.00021 0.00003 0.00026 2.05977 A3 2.12730 0.00021 -0.00024 0.00023 -0.00002 2.12728 A4 2.09745 -0.00016 0.00013 -0.00038 -0.00010 2.09734 A5 2.09385 0.00008 -0.00004 -0.00052 -0.00055 2.09330 A6 1.73833 -0.00125 -0.00025 0.00043 0.00020 1.73853 A7 2.00702 -0.00011 0.00021 0.00024 0.00049 2.00751 A8 1.62609 -0.00003 0.00011 0.00182 0.00197 1.62806 A9 1.23223 -0.00172 0.00013 -0.00001 0.00011 1.23233 A10 2.08610 -0.00018 0.00036 -0.00070 -0.00037 2.08573 A11 2.08820 -0.00002 0.00048 0.00133 0.00178 2.08998 A12 1.74648 0.00113 -0.00110 -0.00003 -0.00115 1.74533 A13 2.00290 0.00010 0.00137 -0.00040 0.00094 2.00384 A14 1.65378 -0.00029 -0.00095 0.00007 -0.00087 1.65292 A15 1.74176 -0.00070 -0.00234 -0.00060 -0.00293 1.73883 A16 2.05884 0.00009 0.00073 0.00008 0.00081 2.05965 A17 2.06400 0.00000 -0.00029 -0.00054 -0.00084 2.06316 A18 2.12681 -0.00008 0.00012 0.00035 0.00046 2.12727 A19 1.74543 0.00077 -0.00143 0.00026 -0.00117 1.74426 A20 1.74019 -0.00051 -0.00241 -0.00019 -0.00259 1.73759 A21 1.65566 -0.00021 -0.00108 -0.00022 -0.00129 1.65437 A22 2.08860 0.00001 0.00086 0.00101 0.00184 2.09044 A23 2.08576 -0.00012 0.00051 -0.00066 -0.00019 2.08556 A24 2.00324 0.00007 0.00110 -0.00032 0.00074 2.00398 A25 1.73646 -0.00049 -0.00101 0.00111 0.00012 1.73658 A26 1.63553 -0.00009 -0.00128 -0.00120 -0.00240 1.63313 A27 1.72675 0.00047 -0.00107 0.00052 -0.00062 1.72613 A28 2.15697 -0.00032 -0.00092 0.00121 0.00049 2.15746 A29 1.40782 -0.00020 -0.00182 -0.00203 -0.00397 1.40385 A30 2.09260 0.00006 0.00077 -0.00038 0.00039 2.09299 A31 2.09648 0.00004 -0.00022 0.00048 0.00038 2.09686 A32 2.00788 -0.00005 0.00078 -0.00034 0.00046 2.00835 D1 -0.24809 -0.00053 0.00126 0.00050 0.00170 -0.24639 D2 -2.93737 -0.00002 -0.00017 0.00212 0.00198 -2.93539 D3 1.61207 0.00076 -0.00014 -0.00016 -0.00032 1.61175 D4 -3.11264 -0.00060 0.00076 0.00187 0.00254 -3.11010 D5 0.48126 -0.00009 -0.00067 0.00349 0.00282 0.48409 D6 -1.25248 0.00070 -0.00064 0.00121 0.00052 -1.25196 D7 2.90313 -0.00006 0.00336 0.00189 0.00525 2.90838 D8 0.26465 0.00012 -0.00170 0.00150 -0.00023 0.26442 D9 -1.61067 0.00024 0.00168 0.00175 0.00341 -1.60726 D10 -0.51485 0.00000 0.00385 0.00043 0.00431 -0.51055 D11 3.12985 0.00019 -0.00122 0.00004 -0.00118 3.12867 D12 1.25453 0.00030 0.00216 0.00029 0.00246 1.25699 D13 2.22333 -0.00005 -0.00035 0.00025 0.00011 2.22344 D14 -1.34921 -0.00049 0.00099 -0.00147 -0.00041 -1.34962 D15 0.96564 -0.00012 -0.00152 -0.00238 -0.00383 0.96181 D16 -1.14881 -0.00007 -0.00182 -0.00191 -0.00369 -1.15250 D17 3.10843 -0.00007 -0.00220 -0.00139 -0.00358 3.10485 D18 -1.14822 0.00002 -0.00145 -0.00234 -0.00376 -1.15197 D19 3.02052 0.00006 -0.00175 -0.00186 -0.00361 3.01690 D20 0.99458 0.00006 -0.00213 -0.00135 -0.00350 0.99107 D21 2.12880 0.00009 -0.00242 -0.00156 -0.00410 2.12470 D22 -0.95437 0.00008 -0.00289 -0.00120 -0.00405 -0.95842 D23 -3.09571 -0.00002 -0.00253 -0.00230 -0.00482 -3.10053 D24 1.15968 0.00005 -0.00295 -0.00189 -0.00482 1.15485 D25 1.15976 0.00005 -0.00300 -0.00191 -0.00489 1.15487 D26 -0.98158 -0.00005 -0.00264 -0.00301 -0.00566 -0.98724 D27 -3.00938 0.00003 -0.00306 -0.00260 -0.00566 -3.01504 D28 -3.09613 -0.00004 -0.00224 -0.00241 -0.00464 -3.10077 D29 1.04572 -0.00013 -0.00188 -0.00351 -0.00541 1.04031 D30 -0.98208 -0.00006 -0.00230 -0.00310 -0.00541 -0.98749 D31 -1.60342 0.00018 0.00100 -0.00029 0.00068 -1.60274 D32 0.26946 0.00008 -0.00253 0.00002 -0.00254 0.26691 D33 2.90889 0.00000 0.00299 0.00000 0.00299 2.91188 D34 1.25791 0.00020 0.00315 -0.00082 0.00234 1.26024 D35 3.13079 0.00009 -0.00039 -0.00051 -0.00089 3.12990 D36 -0.51296 0.00002 0.00514 -0.00053 0.00464 -0.50832 D37 1.60512 0.00024 0.00094 0.00168 0.00259 1.60771 D38 1.61999 0.00030 0.00161 0.00311 0.00477 1.62476 D39 -2.93462 -0.00015 -0.00096 0.00084 -0.00008 -2.93471 D40 -0.24849 -0.00002 0.00306 0.00017 0.00312 -0.24537 D41 -1.25542 0.00021 -0.00138 0.00212 0.00067 -1.25474 D42 -1.24055 0.00027 -0.00072 0.00354 0.00286 -1.23769 D43 0.48802 -0.00018 -0.00328 0.00128 -0.00200 0.48603 D44 -3.10903 -0.00006 0.00074 0.00060 0.00121 -3.10782 Item Value Threshold Converged? Maximum Force 0.000693 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.008498 0.001800 NO RMS Displacement 0.002835 0.001200 NO Predicted change in Energy=-5.883590D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.155216 1.302058 -0.271889 2 1 0 2.127961 2.363619 -0.445213 3 6 0 3.369504 0.720338 0.016034 4 1 0 4.281655 1.261450 -0.155615 5 1 0 3.467017 -0.347886 0.006581 6 6 0 0.955095 0.650464 -0.030056 7 1 0 0.918664 -0.421425 -0.068054 8 1 0 0.026680 1.141506 -0.256935 9 6 0 2.122368 0.170776 2.439468 10 1 0 2.147627 -0.891614 2.608007 11 6 0 0.900118 0.753931 2.141032 12 1 0 -0.008846 0.210486 2.322564 13 1 0 0.801346 1.821969 2.177351 14 6 0 3.313903 0.822209 2.211870 15 1 0 3.349596 1.894175 2.229954 16 1 0 4.245868 0.332077 2.424645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075963 0.000000 3 C 1.376878 2.110581 0.000000 4 H 2.130002 2.436604 1.074377 0.000000 5 H 2.126190 3.057687 1.072707 1.811050 0.000000 6 C 1.386849 2.117280 2.415859 3.384534 2.703294 7 H 2.130963 3.059595 2.705052 3.761574 2.550506 8 H 2.134636 2.438113 3.380291 4.257871 3.758145 9 C 2.938083 3.623531 2.780359 3.547751 2.827725 10 H 3.620229 4.463080 3.287810 4.102117 2.967128 11 C 2.774510 3.284412 3.258007 4.119096 3.515516 12 H 3.550476 4.106400 4.122290 5.065007 4.213927 13 H 2.846411 2.988501 3.532750 4.227229 4.065258 14 C 2.782422 3.292795 2.198901 2.595084 2.501173 15 H 2.834848 2.978135 2.505938 2.638183 3.159748 16 H 3.547250 4.104726 2.592328 2.742764 2.629828 6 7 8 9 10 6 C 0.000000 7 H 1.073181 0.000000 8 H 1.074501 1.809438 0.000000 9 C 2.773297 2.843812 3.550326 0.000000 10 H 3.280170 2.982068 4.103644 1.075973 0.000000 11 C 2.174248 2.502372 2.581348 1.386733 2.117112 12 H 2.580229 2.640954 2.742603 2.134788 2.438541 13 H 2.503740 3.176228 2.643651 2.130785 3.059653 14 C 3.258789 3.532966 4.123444 1.376924 2.110524 15 H 3.519673 4.068448 4.218163 2.126050 3.057495 16 H 4.117780 4.225115 5.064346 2.129669 2.435910 11 12 13 14 15 11 C 0.000000 12 H 1.074477 0.000000 13 H 1.073211 1.809524 0.000000 14 C 2.415789 3.380402 2.704377 0.000000 15 H 2.703333 3.757994 2.549816 1.072712 0.000000 16 H 3.384145 4.257675 3.761073 1.074273 1.811451 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 -1.438009 -0.004650 -0.302879 2 1 0 -1.805569 -0.004066 -1.314114 3 6 0 -1.067450 -1.207906 0.254485 4 1 0 -1.352386 -2.131130 -0.215359 5 1 0 -0.879395 -1.274348 1.308487 6 6 0 -1.058648 1.207937 0.253059 7 1 0 -0.895672 1.276104 1.311600 8 1 0 -1.357209 2.126738 -0.217280 9 6 0 1.436792 -0.000946 0.303621 10 1 0 1.799840 0.000597 1.316493 11 6 0 1.055775 1.210465 -0.253459 12 1 0 1.350799 2.130347 0.216944 13 1 0 0.894167 1.277559 -1.312309 14 6 0 1.071592 -1.205271 -0.255082 15 1 0 0.889051 -1.272251 -1.310025 16 1 0 1.356067 -2.127325 0.217097 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5633219 3.6915223 2.3411321 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 228.0275175582 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_c.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 0.000022 0.000114 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.615823758 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0021 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 -0.000109159 -0.000070108 -0.000132855 2 1 0.000022252 0.000006433 0.000033557 3 6 -0.000087362 0.000363664 0.007025907 4 1 -0.000069151 0.000014925 0.000139257 5 1 -0.000009138 -0.000010658 -0.000115402 6 6 -0.000268984 0.000841802 0.014238201 7 1 0.000006795 -0.000026194 -0.000014208 8 1 -0.000012139 -0.000045563 0.000009004 9 6 -0.000065655 0.000093808 0.000219019 10 1 0.000012226 -0.000000617 0.000029557 11 6 0.000427430 -0.000789446 -0.014288747 12 1 -0.000003727 0.000027203 0.000007714 13 1 -0.000005613 0.000020125 0.000010264 14 6 0.000100240 -0.000490151 -0.007041286 15 1 0.000042289 0.000019449 -0.000108392 16 1 0.000019695 0.000045327 -0.000011591 ------------------------------------------------------------------- Cartesian Forces: Max 0.014288747 RMS 0.003253114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013762671 RMS 0.001577764 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -7.02D-06 DEPred=-5.88D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-02 DXNew= 1.7753D+00 7.2737D-02 Trust test= 1.19D+00 RLast= 2.42D-02 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00553 0.01245 0.02084 0.02215 0.02346 Eigenvalues --- 0.03487 0.04140 0.04609 0.05124 0.05502 Eigenvalues --- 0.06113 0.06444 0.06813 0.07367 0.07684 Eigenvalues --- 0.07931 0.07963 0.08283 0.09227 0.09795 Eigenvalues --- 0.10978 0.13508 0.14213 0.15263 0.15567 Eigenvalues --- 0.20815 0.33661 0.34534 0.36529 0.36626 Eigenvalues --- 0.36732 0.36732 0.36740 0.36894 0.36951 Eigenvalues --- 0.37366 0.42153 0.43226 0.47596 0.55194 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.78275387D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56281 -0.50877 -0.20199 0.23916 -0.09122 Iteration 1 RMS(Cart)= 0.00116688 RMS(Int)= 0.00003127 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00003125 Iteration 1 RMS(Cart)= 0.00000517 RMS(Int)= 0.00000469 Iteration 2 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000524 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000580 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000611 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03328 0.00000 0.00011 -0.00013 -0.00003 2.03325 R2 2.60192 0.00007 0.00052 -0.00019 0.00033 2.60226 R3 2.62076 0.00009 -0.00018 -0.00016 -0.00034 2.62043 R4 2.03028 0.00064 -0.00017 -0.00002 -0.00018 2.03009 R5 2.02712 0.00001 0.00024 -0.00021 0.00003 2.02716 R6 4.15532 -0.00557 0.00000 0.00000 -0.00001 4.15531 R7 4.90400 -0.00155 -0.00134 -0.00094 -0.00224 4.90176 R8 5.18307 -0.00049 -0.00080 -0.00025 -0.00104 5.18203 R9 2.02802 0.00003 0.00016 -0.00010 0.00007 2.02808 R10 2.03051 -0.00001 -0.00014 0.00010 -0.00003 2.03048 R11 4.10873 -0.01376 0.00000 0.00000 0.00000 4.10874 R12 2.03329 0.00001 0.00011 -0.00011 0.00000 2.03329 R13 2.62055 -0.00010 -0.00020 -0.00004 -0.00023 2.62032 R14 2.60201 -0.00019 0.00036 -0.00013 0.00022 2.60223 R15 2.03047 -0.00001 -0.00014 0.00011 -0.00003 2.03044 R16 2.02807 0.00002 0.00014 -0.00009 0.00005 2.02813 R17 2.02713 0.00002 0.00016 -0.00011 0.00005 2.02718 R18 2.03008 0.00042 -0.00018 0.00012 -0.00004 2.03004 A1 2.06333 -0.00006 -0.00011 -0.00006 -0.00018 2.06316 A2 2.05977 -0.00008 0.00040 -0.00017 0.00022 2.05999 A3 2.12728 0.00016 -0.00052 0.00015 -0.00036 2.12692 A4 2.09734 -0.00026 -0.00006 -0.00010 -0.00026 2.09709 A5 2.09330 0.00016 -0.00043 0.00021 -0.00023 2.09307 A6 1.73853 -0.00115 0.00041 -0.00029 0.00011 1.73864 A7 2.00751 -0.00013 0.00020 0.00009 0.00026 2.00776 A8 1.62806 -0.00013 0.00136 0.00039 0.00173 1.62979 A9 1.23233 -0.00177 0.00036 0.00037 0.00074 1.23307 A10 2.08573 -0.00014 -0.00042 0.00006 -0.00033 2.08540 A11 2.08998 -0.00010 0.00065 0.00001 0.00068 2.09066 A12 1.74533 0.00108 0.00005 -0.00010 -0.00005 1.74528 A13 2.00384 0.00007 -0.00012 -0.00005 -0.00014 2.00370 A14 1.65292 -0.00023 -0.00003 0.00018 0.00014 1.65305 A15 1.73883 -0.00056 -0.00044 -0.00012 -0.00056 1.73827 A16 2.05965 0.00007 0.00042 -0.00014 0.00028 2.05993 A17 2.06316 0.00013 -0.00026 0.00012 -0.00013 2.06303 A18 2.12727 -0.00021 -0.00026 -0.00001 -0.00026 2.12701 A19 1.74426 0.00071 0.00016 0.00025 0.00040 1.74467 A20 1.73759 -0.00037 -0.00015 0.00019 0.00005 1.73764 A21 1.65437 -0.00014 -0.00017 -0.00028 -0.00046 1.65392 A22 2.09044 -0.00007 0.00055 -0.00020 0.00038 2.09082 A23 2.08556 -0.00009 -0.00049 0.00023 -0.00023 2.08533 A24 2.00398 0.00005 -0.00009 -0.00011 -0.00017 2.00381 A25 1.73658 -0.00037 0.00079 0.00033 0.00111 1.73770 A26 1.63313 -0.00004 -0.00083 -0.00061 -0.00148 1.63164 A27 1.72613 0.00051 0.00002 0.00026 0.00033 1.72646 A28 2.15746 -0.00022 0.00101 0.00045 0.00134 2.15879 A29 1.40385 -0.00013 -0.00133 -0.00081 -0.00206 1.40179 A30 2.09299 0.00007 -0.00027 0.00025 -0.00003 2.09296 A31 2.09686 -0.00006 0.00049 -0.00017 0.00023 2.09709 A32 2.00835 -0.00005 -0.00013 -0.00008 -0.00023 2.00812 D1 -0.24639 -0.00061 0.00044 0.00019 0.00067 -0.24572 D2 -2.93539 0.00000 0.00156 -0.00035 0.00119 -2.93420 D3 1.61175 0.00081 -0.00019 -0.00069 -0.00086 1.61089 D4 -3.11010 -0.00069 0.00135 0.00055 0.00195 -3.10815 D5 0.48409 -0.00008 0.00247 0.00001 0.00247 0.48656 D6 -1.25196 0.00073 0.00072 -0.00033 0.00042 -1.25154 D7 2.90838 -0.00015 0.00150 0.00045 0.00195 2.91033 D8 0.26442 0.00020 0.00110 0.00042 0.00153 0.26595 D9 -1.60726 0.00020 0.00135 0.00063 0.00199 -1.60527 D10 -0.51055 -0.00007 0.00051 0.00012 0.00061 -0.50994 D11 3.12867 0.00028 0.00011 0.00008 0.00019 3.12887 D12 1.25699 0.00028 0.00037 0.00029 0.00065 1.25764 D13 2.22344 0.00008 0.00022 -0.00069 -0.00059 2.22284 D14 -1.34962 -0.00042 -0.00102 -0.00015 -0.00120 -1.35082 D15 0.96181 0.00001 -0.00109 0.00004 -0.00110 0.96071 D16 -1.15250 0.00001 -0.00077 -0.00013 -0.00092 -1.15342 D17 3.10485 -0.00001 -0.00046 0.00003 -0.00043 3.10442 D18 -1.15197 0.00007 -0.00103 -0.00022 -0.00129 -1.15326 D19 3.01690 0.00007 -0.00071 -0.00039 -0.00110 3.01580 D20 0.99107 0.00005 -0.00040 -0.00023 -0.00061 0.99046 D21 2.12470 0.00012 -0.00073 -0.00021 -0.00087 2.12382 D22 -0.95842 0.00004 -0.00148 0.00025 -0.00125 -0.95968 D23 -3.10053 0.00000 -0.00211 0.00032 -0.00180 -3.10232 D24 1.15485 0.00005 -0.00198 0.00047 -0.00153 1.15333 D25 1.15487 0.00005 -0.00189 0.00034 -0.00157 1.15330 D26 -0.98724 0.00002 -0.00253 0.00042 -0.00211 -0.98935 D27 -3.01504 0.00006 -0.00240 0.00056 -0.00184 -3.01688 D28 -3.10077 -0.00002 -0.00209 0.00031 -0.00178 -3.10255 D29 1.04031 -0.00006 -0.00272 0.00039 -0.00233 1.03799 D30 -0.98749 -0.00001 -0.00259 0.00053 -0.00205 -0.98955 D31 -1.60274 0.00017 -0.00004 -0.00055 -0.00058 -1.60333 D32 0.26691 0.00017 0.00009 -0.00023 -0.00012 0.26679 D33 2.91188 -0.00007 0.00022 -0.00044 -0.00022 2.91165 D34 1.26024 0.00017 -0.00037 -0.00065 -0.00103 1.25921 D35 3.12990 0.00017 -0.00024 -0.00032 -0.00057 3.12933 D36 -0.50832 -0.00007 -0.00011 -0.00054 -0.00067 -0.50899 D37 1.60771 0.00022 0.00108 0.00032 0.00142 1.60912 D38 1.62476 0.00025 0.00183 0.00049 0.00229 1.62705 D39 -2.93471 -0.00003 0.00049 -0.00013 0.00034 -2.93437 D40 -0.24537 -0.00013 0.00030 -0.00015 0.00021 -0.24516 D41 -1.25474 0.00023 0.00131 0.00046 0.00180 -1.25294 D42 -1.23769 0.00026 0.00207 0.00063 0.00268 -1.23501 D43 0.48603 -0.00002 0.00072 0.00001 0.00072 0.48675 D44 -3.10782 -0.00012 0.00054 -0.00002 0.00060 -3.10722 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.005191 0.001800 NO RMS Displacement 0.001167 0.001200 YES Predicted change in Energy=-7.915681D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.154941 1.302257 -0.272048 2 1 0 2.127398 2.364025 -0.443972 3 6 0 3.369548 0.720730 0.015765 4 1 0 4.281243 1.262941 -0.154218 5 1 0 3.467662 -0.347431 0.003834 6 6 0 0.955404 0.649996 -0.030134 7 1 0 0.920070 -0.421976 -0.067821 8 1 0 0.026310 1.139861 -0.256693 9 6 0 2.121851 0.170761 2.440270 10 1 0 2.146664 -0.891448 2.610015 11 6 0 0.900168 0.754345 2.140907 12 1 0 -0.009400 0.211975 2.322537 13 1 0 0.802271 1.822521 2.176311 14 6 0 3.313819 0.821293 2.211653 15 1 0 3.350172 1.893278 2.228805 16 1 0 4.245652 0.331005 2.424534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075949 0.000000 3 C 1.377055 2.110619 0.000000 4 H 2.129927 2.436265 1.074279 0.000000 5 H 2.126222 3.057586 1.072724 1.811131 0.000000 6 C 1.386671 2.117245 2.415615 3.384125 2.703230 7 H 2.130633 3.059564 2.704201 3.760837 2.549689 8 H 2.134872 2.438897 3.380405 4.257946 3.758033 9 C 2.939056 3.623436 2.781625 3.547845 2.831245 10 H 3.621974 4.463778 3.290090 4.103511 2.972064 11 C 2.774350 3.283103 3.258097 4.118002 3.517530 12 H 3.550347 4.104973 4.122780 5.064431 4.216548 13 H 2.845146 2.985812 3.531687 4.224659 4.066038 14 C 2.782642 3.292410 2.198896 2.593899 2.502809 15 H 2.834104 2.976662 2.504554 2.634961 3.159917 16 H 3.547669 4.104692 2.592607 2.742214 2.631603 6 7 8 9 10 6 C 0.000000 7 H 1.073216 0.000000 8 H 1.074483 1.809369 0.000000 9 C 2.773654 2.843612 3.550219 0.000000 10 H 3.281087 2.982572 4.103673 1.075972 0.000000 11 C 2.174249 2.502520 2.580840 1.386613 2.117179 12 H 2.580266 2.641897 2.741291 2.134898 2.439016 13 H 2.503331 3.176126 2.643416 2.130558 3.059595 14 C 3.258385 3.531537 4.123340 1.377043 2.110551 15 H 3.519015 4.066975 4.218222 2.126160 3.057524 16 H 4.117388 4.223542 5.064195 2.129896 2.436092 11 12 13 14 15 11 C 0.000000 12 H 1.074462 0.000000 13 H 1.073238 1.809434 0.000000 14 C 2.415615 3.380436 2.703994 0.000000 15 H 2.703223 3.757963 2.549424 1.072738 0.000000 16 H 3.384069 4.257938 3.760733 1.074250 1.811323 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 -1.438230 -0.003054 -0.302975 2 1 0 -1.804533 -0.001795 -1.314650 3 6 0 -1.068907 -1.207023 0.254105 4 1 0 -1.353311 -2.129557 -0.217191 5 1 0 -0.883282 -1.274268 1.308504 6 6 0 -1.057489 1.208566 0.253686 7 1 0 -0.894059 1.275396 1.312278 8 1 0 -1.354680 2.128388 -0.215482 9 6 0 1.437612 -0.001875 0.303308 10 1 0 1.801905 -0.000341 1.315733 11 6 0 1.056686 1.209380 -0.253876 12 1 0 1.352523 2.129518 0.215481 13 1 0 0.894112 1.275852 -1.312644 14 6 0 1.070391 -1.206197 -0.254371 15 1 0 0.886769 -1.273559 -1.309128 16 1 0 1.354175 -2.128420 0.217841 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5639918 3.6906508 2.3409054 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 228.0238408278 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_c.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000020 -0.000036 0.000460 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.615825194 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0021 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 0.000044568 -0.000057284 0.000025492 2 1 -0.000000773 0.000015598 0.000006510 3 6 -0.000217679 0.000384363 0.007042156 4 1 0.000004530 0.000008885 0.000059571 5 1 0.000005568 -0.000005864 -0.000011036 6 6 -0.000373815 0.000709594 0.014170930 7 1 -0.000009897 -0.000012448 -0.000015900 8 1 0.000006948 -0.000002351 -0.000006536 9 6 0.000069329 0.000037191 0.000063243 10 1 -0.000008158 -0.000001765 0.000017422 11 6 0.000350692 -0.000681741 -0.014209986 12 1 0.000003575 -0.000003399 0.000019956 13 1 -0.000016937 0.000002406 0.000002742 14 6 0.000094774 -0.000409211 -0.007115212 15 1 0.000028332 0.000000985 -0.000056172 16 1 0.000018944 0.000015040 0.000006819 ------------------------------------------------------------------- Cartesian Forces: Max 0.014209986 RMS 0.003242254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013763360 RMS 0.001581756 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -1.44D-06 DEPred=-7.92D-07 R= 1.81D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-02 DXNew= 1.7753D+00 3.0691D-02 Trust test= 1.81D+00 RLast= 1.02D-02 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00557 0.01269 0.01891 0.02163 0.02348 Eigenvalues --- 0.03295 0.03635 0.04409 0.04848 0.05330 Eigenvalues --- 0.06162 0.06469 0.06666 0.07250 0.07749 Eigenvalues --- 0.07939 0.07967 0.08288 0.08921 0.09440 Eigenvalues --- 0.10981 0.13295 0.14521 0.15345 0.15562 Eigenvalues --- 0.20591 0.33626 0.34515 0.36529 0.36631 Eigenvalues --- 0.36727 0.36732 0.36743 0.36900 0.36955 Eigenvalues --- 0.37344 0.42859 0.44406 0.47546 0.56224 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.51882617D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.39203 -0.39479 -0.02062 0.03094 -0.00756 Iteration 1 RMS(Cart)= 0.00046641 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000121 Iteration 1 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03325 0.00001 -0.00001 0.00005 0.00004 2.03329 R2 2.60226 0.00001 0.00008 -0.00011 -0.00003 2.60223 R3 2.62043 0.00018 -0.00005 0.00003 -0.00002 2.62040 R4 2.03009 0.00070 -0.00007 0.00006 -0.00001 2.03008 R5 2.02716 0.00001 0.00001 0.00002 0.00003 2.02718 R6 4.15531 -0.00566 0.00000 0.00000 0.00000 4.15531 R7 4.90176 -0.00154 -0.00079 -0.00058 -0.00137 4.90039 R8 5.18203 -0.00049 -0.00033 -0.00053 -0.00085 5.18118 R9 2.02808 0.00001 0.00004 0.00001 0.00005 2.02814 R10 2.03048 -0.00001 0.00000 -0.00002 -0.00002 2.03046 R11 4.10874 -0.01376 0.00000 0.00000 0.00000 4.10874 R12 2.03329 0.00000 0.00000 0.00001 0.00001 2.03330 R13 2.62032 -0.00002 0.00002 0.00005 0.00006 2.62038 R14 2.60223 -0.00021 0.00005 -0.00009 -0.00004 2.60219 R15 2.03044 0.00000 0.00000 0.00000 0.00001 2.03045 R16 2.02813 0.00000 0.00003 -0.00002 0.00002 2.02814 R17 2.02718 0.00000 0.00003 -0.00002 0.00001 2.02719 R18 2.03004 0.00042 -0.00001 0.00003 0.00002 2.03006 A1 2.06316 -0.00005 -0.00011 -0.00002 -0.00013 2.06302 A2 2.05999 -0.00010 0.00000 -0.00008 -0.00007 2.05991 A3 2.12692 0.00018 -0.00002 0.00013 0.00011 2.12703 A4 2.09709 -0.00026 -0.00008 0.00018 0.00009 2.09718 A5 2.09307 0.00017 -0.00007 0.00009 0.00002 2.09309 A6 1.73864 -0.00113 0.00001 -0.00018 -0.00017 1.73847 A7 2.00776 -0.00014 0.00008 -0.00002 0.00006 2.00782 A8 1.62979 -0.00018 0.00063 -0.00004 0.00059 1.63039 A9 1.23307 -0.00180 0.00030 0.00030 0.00060 1.23367 A10 2.08540 -0.00014 -0.00016 0.00016 0.00000 2.08540 A11 2.09066 -0.00011 0.00026 -0.00020 0.00006 2.09072 A12 1.74528 0.00105 0.00004 -0.00015 -0.00011 1.74517 A13 2.00370 0.00008 -0.00015 0.00006 -0.00009 2.00361 A14 1.65305 -0.00022 0.00012 0.00014 0.00027 1.65332 A15 1.73827 -0.00053 -0.00007 -0.00003 -0.00010 1.73817 A16 2.05993 0.00004 0.00000 -0.00006 -0.00006 2.05988 A17 2.06303 0.00015 -0.00004 0.00001 -0.00003 2.06301 A18 2.12701 -0.00019 -0.00003 0.00008 0.00005 2.12706 A19 1.74467 0.00067 0.00024 0.00005 0.00029 1.74496 A20 1.73764 -0.00037 0.00016 0.00014 0.00030 1.73794 A21 1.65392 -0.00011 -0.00011 -0.00014 -0.00024 1.65367 A22 2.09082 -0.00006 0.00010 -0.00019 -0.00009 2.09073 A23 2.08533 -0.00010 -0.00011 0.00016 0.00006 2.08539 A24 2.00381 0.00005 -0.00015 0.00000 -0.00014 2.00367 A25 1.73770 -0.00039 0.00044 0.00010 0.00054 1.73824 A26 1.63164 0.00000 -0.00045 -0.00036 -0.00082 1.63083 A27 1.72646 0.00051 0.00018 0.00006 0.00024 1.72671 A28 2.15879 -0.00023 0.00053 0.00019 0.00071 2.15950 A29 1.40179 -0.00009 -0.00063 -0.00043 -0.00106 1.40074 A30 2.09296 0.00006 -0.00005 0.00013 0.00008 2.09305 A31 2.09709 -0.00006 0.00010 0.00001 0.00011 2.09720 A32 2.00812 -0.00005 -0.00014 -0.00006 -0.00020 2.00792 D1 -0.24572 -0.00063 0.00019 0.00034 0.00054 -0.24518 D2 -2.93420 -0.00002 0.00037 -0.00027 0.00010 -2.93410 D3 1.61089 0.00084 -0.00036 -0.00015 -0.00051 1.61038 D4 -3.10815 -0.00075 0.00071 0.00024 0.00095 -3.10720 D5 0.48656 -0.00014 0.00089 -0.00038 0.00051 0.48707 D6 -1.25154 0.00072 0.00015 -0.00025 -0.00010 -1.25164 D7 2.91033 -0.00017 0.00049 0.00003 0.00052 2.91085 D8 0.26595 0.00018 0.00065 -0.00005 0.00060 0.26655 D9 -1.60527 0.00017 0.00062 0.00015 0.00077 -1.60450 D10 -0.50994 -0.00004 -0.00004 0.00014 0.00010 -0.50984 D11 3.12887 0.00030 0.00012 0.00006 0.00018 3.12905 D12 1.25764 0.00030 0.00008 0.00027 0.00035 1.25799 D13 2.22284 0.00013 -0.00027 -0.00040 -0.00067 2.22217 D14 -1.35082 -0.00037 -0.00048 0.00022 -0.00026 -1.35108 D15 0.96071 0.00000 -0.00032 -0.00005 -0.00037 0.96033 D16 -1.15342 0.00000 -0.00024 -0.00012 -0.00036 -1.15378 D17 3.10442 -0.00002 -0.00003 0.00000 -0.00002 3.10440 D18 -1.15326 0.00006 -0.00039 -0.00011 -0.00051 -1.15376 D19 3.01580 0.00007 -0.00031 -0.00018 -0.00050 3.01531 D20 0.99046 0.00004 -0.00011 -0.00005 -0.00016 0.99030 D21 2.12382 0.00012 -0.00017 0.00004 -0.00013 2.12370 D22 -0.95968 0.00005 -0.00013 0.00011 -0.00002 -0.95970 D23 -3.10232 0.00002 -0.00037 0.00025 -0.00011 -3.10244 D24 1.15333 0.00006 -0.00022 0.00026 0.00004 1.15336 D25 1.15330 0.00006 -0.00026 0.00028 0.00003 1.15333 D26 -0.98935 0.00003 -0.00049 0.00043 -0.00006 -0.98941 D27 -3.01688 0.00007 -0.00034 0.00043 0.00009 -3.01679 D28 -3.10255 0.00000 -0.00040 0.00038 -0.00002 -3.10257 D29 1.03799 -0.00003 -0.00063 0.00052 -0.00011 1.03787 D30 -0.98955 0.00001 -0.00049 0.00052 0.00004 -0.98951 D31 -1.60333 0.00019 -0.00030 -0.00033 -0.00064 -1.60396 D32 0.26679 0.00016 0.00008 -0.00020 -0.00011 0.26668 D33 2.91165 -0.00006 -0.00029 -0.00025 -0.00054 2.91111 D34 1.25921 0.00023 -0.00060 -0.00019 -0.00078 1.25843 D35 3.12933 0.00020 -0.00021 -0.00005 -0.00026 3.12907 D36 -0.50899 -0.00003 -0.00059 -0.00010 -0.00069 -0.50968 D37 1.60912 0.00021 0.00042 0.00030 0.00072 1.60985 D38 1.62705 0.00023 0.00070 0.00032 0.00102 1.62807 D39 -2.93437 -0.00001 0.00015 -0.00004 0.00011 -2.93427 D40 -0.24516 -0.00013 -0.00012 0.00015 0.00003 -0.24512 D41 -1.25294 0.00019 0.00071 0.00016 0.00087 -1.25206 D42 -1.23501 0.00021 0.00099 0.00018 0.00117 -1.23384 D43 0.48675 -0.00002 0.00044 -0.00018 0.00026 0.48701 D44 -3.10722 -0.00015 0.00017 0.00002 0.00019 -3.10703 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002174 0.001800 NO RMS Displacement 0.000466 0.001200 YES Predicted change in Energy=-2.055220D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.154923 1.302244 -0.271987 2 1 0 2.127330 2.364149 -0.443190 3 6 0 3.369604 0.720765 0.015542 4 1 0 4.281235 1.263370 -0.153503 5 1 0 3.467973 -0.347378 0.002829 6 6 0 0.955413 0.649905 -0.030221 7 1 0 0.920101 -0.422089 -0.068142 8 1 0 0.026286 1.139710 -0.256720 9 6 0 2.121766 0.170880 2.440644 10 1 0 2.146424 -0.891213 2.611165 11 6 0 0.900111 0.754362 2.140813 12 1 0 -0.009456 0.212089 2.322759 13 1 0 0.802111 1.822550 2.175898 14 6 0 3.313819 0.821010 2.211442 15 1 0 3.350483 1.893000 2.227882 16 1 0 4.245649 0.330780 2.424534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075971 0.000000 3 C 1.377040 2.110542 0.000000 4 H 2.129965 2.436173 1.074275 0.000000 5 H 2.126236 3.057554 1.072739 1.811171 0.000000 6 C 1.386658 2.117207 2.415664 3.384173 2.703447 7 H 2.130647 3.059604 2.704290 3.761020 2.549955 8 H 2.134887 2.438935 3.380446 4.257996 3.758192 9 C 2.939294 3.623114 2.782192 3.547736 2.832632 10 H 3.622691 4.463948 3.291185 4.104026 2.974166 11 C 2.774227 3.282461 3.258267 4.117641 3.518342 12 H 3.550448 4.104593 4.123111 5.064295 4.217534 13 H 2.844813 2.984821 3.531726 4.224109 4.066650 14 C 2.782454 3.291824 2.198895 2.593172 2.503371 15 H 2.833320 2.975350 2.503787 2.633197 3.159740 16 H 3.547690 4.104352 2.592834 2.741763 2.632363 6 7 8 9 10 6 C 0.000000 7 H 1.073245 0.000000 8 H 1.074471 1.809332 0.000000 9 C 2.773989 2.844225 3.550414 0.000000 10 H 3.281840 2.983728 4.104193 1.075978 0.000000 11 C 2.174249 2.502783 2.580742 1.386648 2.117179 12 H 2.580537 2.642473 2.741436 2.134878 2.438909 13 H 2.503110 3.176168 2.643068 2.130632 3.059599 14 C 3.258283 3.531527 4.123259 1.377022 2.110520 15 H 3.518618 4.066708 4.217935 2.126196 3.057533 16 H 4.117440 4.223685 5.064239 2.129954 2.436153 11 12 13 14 15 11 C 0.000000 12 H 1.074466 0.000000 13 H 1.073248 1.809363 0.000000 14 C 2.415660 3.380433 2.704260 0.000000 15 H 2.703405 3.758145 2.549876 1.072743 0.000000 16 H 3.384160 4.257976 3.761004 1.074263 1.811222 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 -1.438159 -0.002439 -0.302977 2 1 0 -1.803793 -0.000967 -1.314917 3 6 0 -1.069617 -1.206650 0.254065 4 1 0 -1.353563 -2.129020 -0.217819 5 1 0 -0.884779 -1.274243 1.308595 6 6 0 -1.057036 1.208982 0.253822 7 1 0 -0.893788 1.275693 1.312479 8 1 0 -1.353781 2.128976 -0.215264 9 6 0 1.437977 -0.002423 0.303069 10 1 0 1.803031 -0.000941 1.315226 11 6 0 1.057106 1.208996 -0.253881 12 1 0 1.353625 2.128984 0.215348 13 1 0 0.894229 1.275680 -1.312600 14 6 0 1.069746 -1.206631 -0.254136 15 1 0 0.885372 -1.274177 -1.308755 16 1 0 1.353350 -2.128992 0.217944 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5639274 3.6904388 2.3407305 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 228.0202970718 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimizing the Chair and Boat Transition Structures\New Tuesday 19th\chair_ts_part_c.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000012 0.000209 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4724521. 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) = -231.615825460 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0021 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 0.000072882 -0.000009628 0.000037040 2 1 -0.000007103 0.000003342 -0.000002697 3 6 -0.000228294 0.000358391 0.007064158 4 1 -0.000001400 0.000002952 0.000014196 5 1 0.000003988 0.000001222 0.000018349 6 6 -0.000386596 0.000652975 0.014181398 7 1 -0.000002338 0.000002865 -0.000010247 8 1 0.000004936 0.000010953 -0.000005503 9 6 0.000066929 0.000002161 -0.000007747 10 1 -0.000006894 -0.000000067 0.000009538 11 6 0.000340972 -0.000655025 -0.014193294 12 1 0.000002809 -0.000008303 0.000012294 13 1 -0.000005294 -0.000003304 0.000000457 14 6 0.000128180 -0.000357342 -0.007088333 15 1 0.000012923 -0.000002168 -0.000031896 16 1 0.000004301 0.000000975 0.000002287 ------------------------------------------------------------------- Cartesian Forces: Max 0.014193294 RMS 0.003240911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013792099 RMS 0.001585098 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -2.66D-07 DEPred=-2.06D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 4.08D-03 DXMaxT set to 1.06D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00566 0.01309 0.01587 0.02164 0.02350 Eigenvalues --- 0.03160 0.03705 0.04373 0.04814 0.05268 Eigenvalues --- 0.06110 0.06432 0.06542 0.07103 0.07712 Eigenvalues --- 0.07957 0.08023 0.08314 0.08637 0.09390 Eigenvalues --- 0.10945 0.13226 0.14645 0.15339 0.15557 Eigenvalues --- 0.20377 0.33671 0.34402 0.36530 0.36643 Eigenvalues --- 0.36715 0.36732 0.36747 0.36855 0.36952 Eigenvalues --- 0.37350 0.42714 0.43299 0.47591 0.56403 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-7.49054346D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.79402 -1.02496 0.20907 0.03219 -0.01033 Iteration 1 RMS(Cart)= 0.00021642 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000061 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03329 0.00000 0.00005 -0.00003 0.00002 2.03331 R2 2.60223 0.00000 -0.00011 -0.00006 -0.00017 2.60206 R3 2.62040 0.00019 0.00003 0.00005 0.00008 2.62048 R4 2.03008 0.00070 0.00004 -0.00006 -0.00002 2.03007 R5 2.02718 0.00000 0.00001 -0.00002 0.00000 2.02718 R6 4.15531 -0.00567 0.00000 0.00000 0.00000 4.15531 R7 4.90039 -0.00153 -0.00036 -0.00012 -0.00047 4.89991 R8 5.18118 -0.00048 -0.00001 -0.00026 -0.00027 5.18091 R9 2.02814 0.00000 0.00003 -0.00003 -0.00001 2.02813 R10 2.03046 0.00000 -0.00001 0.00002 0.00001 2.03047 R11 4.10874 -0.01379 0.00000 0.00000 0.00000 4.10874 R12 2.03330 0.00000 0.00001 -0.00001 0.00000 2.03331 R13 2.62038 -0.00002 0.00007 0.00004 0.00011 2.62050 R14 2.60219 -0.00020 -0.00009 -0.00004 -0.00013 2.60206 R15 2.03045 0.00000 0.00001 0.00001 0.00002 2.03047 R16 2.02814 0.00000 0.00000 -0.00001 -0.00001 2.02813 R17 2.02719 0.00000 -0.00001 0.00000 -0.00001 2.02718 R18 2.03006 0.00041 0.00003 -0.00001 0.00002 2.03008 A1 2.06302 -0.00003 -0.00005 0.00006 0.00002 2.06304 A2 2.05991 -0.00010 -0.00009 -0.00002 -0.00011 2.05981 A3 2.12703 0.00017 0.00015 -0.00004 0.00011 2.12714 A4 2.09718 -0.00027 0.00007 -0.00001 0.00006 2.09724 A5 2.09309 0.00018 0.00009 0.00003 0.00012 2.09321 A6 1.73847 -0.00112 -0.00014 0.00002 -0.00012 1.73835 A7 2.00782 -0.00014 -0.00001 0.00003 0.00002 2.00784 A8 1.63039 -0.00020 0.00001 -0.00009 -0.00008 1.63031 A9 1.23367 -0.00182 0.00016 0.00007 0.00023 1.23390 A10 2.08540 -0.00014 0.00012 -0.00007 0.00005 2.08545 A11 2.09072 -0.00011 -0.00015 0.00000 -0.00015 2.09057 A12 1.74517 0.00106 -0.00009 0.00000 -0.00010 1.74508 A13 2.00361 0.00009 -0.00001 0.00004 0.00002 2.00363 A14 1.65332 -0.00023 0.00017 0.00007 0.00024 1.65356 A15 1.73817 -0.00053 0.00004 0.00000 0.00004 1.73821 A16 2.05988 0.00004 -0.00009 0.00001 -0.00008 2.05980 A17 2.06301 0.00014 0.00002 0.00003 0.00005 2.06305 A18 2.12706 -0.00018 0.00009 -0.00002 0.00006 2.12712 A19 1.74496 0.00065 0.00011 0.00000 0.00011 1.74507 A20 1.73794 -0.00038 0.00021 0.00005 0.00026 1.73820 A21 1.65367 -0.00009 -0.00010 0.00001 -0.00009 1.65358 A22 2.09073 -0.00006 -0.00018 0.00001 -0.00017 2.09056 A23 2.08539 -0.00010 0.00013 -0.00006 0.00007 2.08546 A24 2.00367 0.00005 -0.00005 0.00002 -0.00003 2.00363 A25 1.73824 -0.00041 0.00018 -0.00001 0.00017 1.73840 A26 1.63083 0.00003 -0.00034 -0.00015 -0.00049 1.63034 A27 1.72671 0.00051 0.00018 -0.00005 0.00012 1.72683 A28 2.15950 -0.00025 0.00024 -0.00001 0.00022 2.15973 A29 1.40074 -0.00007 -0.00042 -0.00013 -0.00055 1.40019 A30 2.09305 0.00005 0.00010 0.00003 0.00014 2.09318 A31 2.09720 -0.00006 -0.00003 0.00004 0.00001 2.09722 A32 2.00792 -0.00004 -0.00009 0.00002 -0.00007 2.00785 D1 -0.24518 -0.00064 0.00022 0.00006 0.00028 -0.24490 D2 -2.93410 -0.00003 -0.00016 -0.00008 -0.00024 -2.93434 D3 1.61038 0.00085 -0.00012 0.00001 -0.00011 1.61027 D4 -3.10720 -0.00077 0.00019 0.00003 0.00022 -3.10698 D5 0.48707 -0.00016 -0.00019 -0.00011 -0.00030 0.48677 D6 -1.25164 0.00072 -0.00015 -0.00002 -0.00017 -1.25181 D7 2.91085 -0.00017 -0.00003 -0.00011 -0.00014 2.91072 D8 0.26655 0.00017 0.00007 -0.00004 0.00003 0.26658 D9 -1.60450 0.00016 0.00014 -0.00004 0.00010 -1.60440 D10 -0.50984 -0.00004 0.00000 -0.00006 -0.00006 -0.50990 D11 3.12905 0.00030 0.00010 0.00000 0.00011 3.12915 D12 1.25799 0.00029 0.00018 0.00000 0.00018 1.25817 D13 2.22217 0.00015 -0.00030 -0.00002 -0.00032 2.22185 D14 -1.35108 -0.00036 0.00009 0.00011 0.00020 -1.35088 D15 0.96033 0.00001 -0.00011 0.00006 -0.00005 0.96028 D16 -1.15378 0.00001 -0.00017 0.00006 -0.00010 -1.15389 D17 3.10440 -0.00002 -0.00003 0.00008 0.00005 3.10445 D18 -1.15376 0.00006 -0.00019 0.00005 -0.00014 -1.15390 D19 3.01531 0.00007 -0.00024 0.00005 -0.00019 3.01512 D20 0.99030 0.00003 -0.00011 0.00007 -0.00003 0.99027 D21 2.12370 0.00011 0.00000 0.00004 0.00004 2.12373 D22 -0.95970 0.00005 0.00016 0.00000 0.00016 -0.95954 D23 -3.10244 0.00002 0.00025 -0.00003 0.00022 -3.10222 D24 1.15336 0.00006 0.00029 -0.00006 0.00023 1.15359 D25 1.15333 0.00006 0.00030 -0.00006 0.00025 1.15358 D26 -0.98941 0.00004 0.00039 -0.00009 0.00031 -0.98910 D27 -3.01679 0.00007 0.00043 -0.00012 0.00032 -3.01648 D28 -3.10257 0.00000 0.00033 0.00000 0.00033 -3.10224 D29 1.03787 -0.00002 0.00042 -0.00003 0.00039 1.03827 D30 -0.98951 0.00001 0.00046 -0.00006 0.00040 -0.98911 D31 -1.60396 0.00021 -0.00036 -0.00010 -0.00045 -1.60442 D32 0.26668 0.00016 -0.00010 -0.00003 -0.00013 0.26655 D33 2.91111 -0.00006 -0.00034 -0.00009 -0.00044 2.91067 D34 1.25843 0.00025 -0.00032 0.00001 -0.00031 1.25811 D35 3.12907 0.00020 -0.00006 0.00007 0.00001 3.12908 D36 -0.50968 -0.00001 -0.00031 0.00001 -0.00030 -0.50998 D37 1.60985 0.00020 0.00031 0.00009 0.00040 1.61025 D38 1.62807 0.00022 0.00039 0.00007 0.00046 1.62853 D39 -2.93427 0.00000 0.00005 -0.00008 -0.00004 -2.93431 D40 -0.24512 -0.00012 -0.00001 0.00015 0.00014 -0.24498 D41 -1.25206 0.00017 0.00029 -0.00001 0.00028 -1.25178 D42 -1.23384 0.00019 0.00037 -0.00003 0.00034 -1.23350 D43 0.48701 -0.00003 0.00003 -0.00019 -0.00016 0.48685 D44 -3.10703 -0.00015 -0.00003 0.00005 0.00002 -3.10701 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001100 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-2.992397D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.377 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3867 -DE/DX = 0.0002 ! ! R4 R(3,4) 1.0743 -DE/DX = 0.0007 ! ! R5 R(3,5) 1.0727 -DE/DX = 0.0 ! ! R6 R(3,14) 2.1989 -DE/DX = -0.0057 ! ! R7 R(4,14) 2.5932 -DE/DX = -0.0015 ! ! R8 R(4,16) 2.7418 -DE/DX = -0.0005 ! ! R9 R(6,7) 1.0732 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0745 -DE/DX = 0.0 ! ! R11 R(6,11) 2.1742 -DE/DX = -0.0138 ! ! R12 R(9,10) 1.076 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3866 -DE/DX = 0.0 ! ! R14 R(9,14) 1.377 -DE/DX = -0.0002 ! ! R15 R(11,12) 1.0745 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0732 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0727 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0743 -DE/DX = 0.0004 ! ! A1 A(2,1,3) 118.2026 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.0244 -DE/DX = -0.0001 ! ! A3 A(3,1,6) 121.8697 -DE/DX = 0.0002 ! ! A4 A(1,3,4) 120.1595 -DE/DX = -0.0003 ! ! A5 A(1,3,5) 119.9253 -DE/DX = 0.0002 ! ! A6 A(1,3,14) 99.607 -DE/DX = -0.0011 ! ! A7 A(4,3,5) 115.0396 -DE/DX = -0.0001 ! ! A8 A(5,3,14) 93.4142 -DE/DX = -0.0002 ! ! A9 A(3,4,16) 70.6841 -DE/DX = -0.0018 ! ! A10 A(1,6,7) 119.4848 -DE/DX = -0.0001 ! ! A11 A(1,6,8) 119.7896 -DE/DX = -0.0001 ! ! A12 A(1,6,11) 99.9911 -DE/DX = 0.0011 ! ! A13 A(7,6,8) 114.7984 -DE/DX = 0.0001 ! ! A14 A(7,6,11) 94.7283 -DE/DX = -0.0002 ! ! A15 A(8,6,11) 99.5898 -DE/DX = -0.0005 ! ! A16 A(10,9,11) 118.0222 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.2016 -DE/DX = 0.0001 ! ! A18 A(11,9,14) 121.8715 -DE/DX = -0.0002 ! ! A19 A(6,11,9) 99.9787 -DE/DX = 0.0007 ! ! A20 A(6,11,12) 99.5768 -DE/DX = -0.0004 ! ! A21 A(6,11,13) 94.7484 -DE/DX = -0.0001 ! ! A22 A(9,11,12) 119.79 -DE/DX = -0.0001 ! ! A23 A(9,11,13) 119.484 -DE/DX = -0.0001 ! ! A24 A(12,11,13) 114.8017 -DE/DX = 0.0001 ! ! A25 A(3,14,9) 99.5936 -DE/DX = -0.0004 ! ! A26 A(3,14,15) 93.4394 -DE/DX = 0.0 ! ! A27 A(3,14,16) 98.9331 -DE/DX = 0.0005 ! ! A28 A(4,14,9) 123.7305 -DE/DX = -0.0003 ! ! A29 A(4,14,15) 80.2563 -DE/DX = -0.0001 ! ! A30 A(9,14,15) 119.9228 -DE/DX = 0.0001 ! ! A31 A(9,14,16) 120.1609 -DE/DX = -0.0001 ! ! A32 A(15,14,16) 115.0452 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -14.0476 -DE/DX = -0.0006 ! ! D2 D(2,1,3,5) -168.1115 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 92.2679 -DE/DX = 0.0008 ! ! D4 D(6,1,3,4) -178.0292 -DE/DX = -0.0008 ! ! D5 D(6,1,3,5) 27.9069 -DE/DX = -0.0002 ! ! D6 D(6,1,3,14) -71.7137 -DE/DX = 0.0007 ! ! D7 D(2,1,6,7) 166.7796 -DE/DX = -0.0002 ! ! D8 D(2,1,6,8) 15.2723 -DE/DX = 0.0002 ! ! D9 D(2,1,6,11) -91.9311 -DE/DX = 0.0002 ! ! D10 D(3,1,6,7) -29.2115 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 179.2812 -DE/DX = 0.0003 ! ! D12 D(3,1,6,11) 72.0777 -DE/DX = 0.0003 ! ! D13 D(1,3,4,16) 127.321 -DE/DX = 0.0001 ! ! D14 D(5,3,4,16) -77.4112 -DE/DX = -0.0004 ! ! D15 D(1,3,14,9) 55.0231 -DE/DX = 0.0 ! ! D16 D(1,3,14,15) -66.1067 -DE/DX = 0.0 ! ! D17 D(1,3,14,16) 177.869 -DE/DX = 0.0 ! ! D18 D(5,3,14,9) -66.1058 -DE/DX = 0.0001 ! ! D19 D(5,3,14,15) 172.7644 -DE/DX = 0.0001 ! ! D20 D(5,3,14,16) 56.7401 -DE/DX = 0.0 ! ! D21 D(3,4,14,16) 121.6788 -DE/DX = 0.0001 ! ! D22 D(1,6,11,9) -54.9866 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.7566 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 66.0829 -DE/DX = 0.0001 ! ! D25 D(7,6,11,9) 66.081 -DE/DX = 0.0001 ! ! D26 D(7,6,11,12) -56.689 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -172.8495 -DE/DX = 0.0001 ! ! D28 D(8,6,11,9) -177.7642 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 59.4657 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) -56.6948 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -91.9003 -DE/DX = 0.0002 ! ! D32 D(10,9,11,12) 15.2795 -DE/DX = 0.0002 ! ! D33 D(10,9,11,13) 166.7944 -DE/DX = -0.0001 ! ! D34 D(14,9,11,6) 72.1026 -DE/DX = 0.0003 ! ! D35 D(14,9,11,12) 179.2824 -DE/DX = 0.0002 ! ! D36 D(14,9,11,13) -29.2027 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) 92.2374 -DE/DX = 0.0002 ! ! D38 D(10,9,14,4) 93.2814 -DE/DX = 0.0002 ! ! D39 D(10,9,14,15) -168.1211 -DE/DX = 0.0 ! ! D40 D(10,9,14,16) -14.0444 -DE/DX = -0.0001 ! ! D41 D(11,9,14,3) -71.738 -DE/DX = 0.0002 ! ! D42 D(11,9,14,4) -70.694 -DE/DX = 0.0002 ! ! D43 D(11,9,14,15) 27.9035 -DE/DX = 0.0 ! ! D44 D(11,9,14,16) -178.0198 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.154923 1.302244 -0.271987 2 1 0 2.127330 2.364149 -0.443190 3 6 0 3.369604 0.720765 0.015542 4 1 0 4.281235 1.263370 -0.153503 5 1 0 3.467973 -0.347378 0.002829 6 6 0 0.955413 0.649905 -0.030221 7 1 0 0.920101 -0.422089 -0.068142 8 1 0 0.026286 1.139710 -0.256720 9 6 0 2.121766 0.170880 2.440644 10 1 0 2.146424 -0.891213 2.611165 11 6 0 0.900111 0.754362 2.140813 12 1 0 -0.009456 0.212089 2.322759 13 1 0 0.802111 1.822550 2.175898 14 6 0 3.313819 0.821010 2.211442 15 1 0 3.350483 1.893000 2.227882 16 1 0 4.245649 0.330780 2.424534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075971 0.000000 3 C 1.377040 2.110542 0.000000 4 H 2.129965 2.436173 1.074275 0.000000 5 H 2.126236 3.057554 1.072739 1.811171 0.000000 6 C 1.386658 2.117207 2.415664 3.384173 2.703447 7 H 2.130647 3.059604 2.704290 3.761020 2.549955 8 H 2.134887 2.438935 3.380446 4.257996 3.758192 9 C 2.939294 3.623114 2.782192 3.547736 2.832632 10 H 3.622691 4.463948 3.291185 4.104026 2.974166 11 C 2.774227 3.282461 3.258267 4.117641 3.518342 12 H 3.550448 4.104593 4.123111 5.064295 4.217534 13 H 2.844813 2.984821 3.531726 4.224109 4.066650 14 C 2.782454 3.291824 2.198895 2.593172 2.503371 15 H 2.833320 2.975350 2.503787 2.633197 3.159740 16 H 3.547690 4.104352 2.592834 2.741763 2.632363 6 7 8 9 10 6 C 0.000000 7 H 1.073245 0.000000 8 H 1.074471 1.809332 0.000000 9 C 2.773989 2.844225 3.550414 0.000000 10 H 3.281840 2.983728 4.104193 1.075978 0.000000 11 C 2.174249 2.502783 2.580742 1.386648 2.117179 12 H 2.580537 2.642473 2.741436 2.134878 2.438909 13 H 2.503110 3.176168 2.643068 2.130632 3.059599 14 C 3.258283 3.531527 4.123259 1.377022 2.110520 15 H 3.518618 4.066708 4.217935 2.126196 3.057533 16 H 4.117440 4.223685 5.064239 2.129954 2.436153 11 12 13 14 15 11 C 0.000000 12 H 1.074466 0.000000 13 H 1.073248 1.809363 0.000000 14 C 2.415660 3.380433 2.704260 0.000000 15 H 2.703405 3.758145 2.549876 1.072743 0.000000 16 H 3.384160 4.257976 3.761004 1.074263 1.811222 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 -1.438159 -0.002439 -0.302977 2 1 0 -1.803793 -0.000967 -1.314917 3 6 0 -1.069617 -1.206650 0.254065 4 1 0 -1.353563 -2.129020 -0.217819 5 1 0 -0.884779 -1.274243 1.308595 6 6 0 -1.057036 1.208982 0.253822 7 1 0 -0.893788 1.275693 1.312479 8 1 0 -1.353781 2.128976 -0.215264 9 6 0 1.437977 -0.002423 0.303069 10 1 0 1.803031 -0.000941 1.315226 11 6 0 1.057106 1.208996 -0.253881 12 1 0 1.353625 2.128984 0.215348 13 1 0 0.894229 1.275680 -1.312600 14 6 0 1.069746 -1.206631 -0.254136 15 1 0 0.885372 -1.274177 -1.308755 16 1 0 1.353350 -2.128992 0.217944 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5639274 3.6904388 2.3407305 ********************************************************************** 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 -- -11.17116 -11.17044 -11.16921 -11.16856 -11.15269 Alpha occ. eigenvalues -- -11.15268 -1.09027 -1.03897 -0.94101 -0.87891 Alpha occ. eigenvalues -- -0.75849 -0.74722 -0.65322 -0.63651 -0.60352 Alpha occ. eigenvalues -- -0.57838 -0.52956 -0.51195 -0.50433 -0.49676 Alpha occ. eigenvalues -- -0.47989 -0.30314 -0.30129 Alpha virt. eigenvalues -- 0.16141 0.16732 0.28170 0.28804 0.31288 Alpha virt. eigenvalues -- 0.32100 0.32733 0.32992 0.37711 0.38160 Alpha virt. eigenvalues -- 0.38725 0.38757 0.41752 0.53890 0.53991 Alpha virt. eigenvalues -- 0.58180 0.58550 0.87609 0.88034 0.88666 Alpha virt. eigenvalues -- 0.93240 0.98146 0.99522 1.06350 1.07181 Alpha virt. eigenvalues -- 1.07205 1.08424 1.11859 1.13157 1.18502 Alpha virt. eigenvalues -- 1.24473 1.29945 1.30278 1.31651 1.33834 Alpha virt. eigenvalues -- 1.34714 1.38132 1.40410 1.41163 1.43315 Alpha virt. eigenvalues -- 1.46196 1.50876 1.60831 1.64994 1.65461 Alpha virt. eigenvalues -- 1.75885 1.86941 1.97468 2.23878 2.26386 Alpha virt. eigenvalues -- 2.67042 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.274722 0.406009 0.449200 -0.046244 -0.051676 0.433056 2 H 0.406009 0.464507 -0.041202 -0.002157 0.002208 -0.040771 3 C 0.449200 -0.041202 5.308455 0.389948 0.397732 -0.106470 4 H -0.046244 -0.002157 0.389948 0.470339 -0.023601 0.003068 5 H -0.051676 0.002208 0.397732 -0.023601 0.469015 0.000523 6 C 0.433056 -0.040771 -0.106470 0.003068 0.000523 5.307999 7 H -0.051467 0.002193 0.000641 -0.000018 0.001815 0.396464 8 H -0.045748 -0.002152 0.003105 -0.000058 -0.000017 0.389194 9 C -0.039336 0.000025 -0.036728 0.000526 -0.004030 -0.038376 10 H 0.000026 0.000003 0.000105 -0.000008 0.000279 0.000169 11 C -0.038346 0.000170 -0.016991 0.000124 0.000330 0.107893 12 H 0.000561 -0.000008 0.000132 0.000000 -0.000006 -0.007445 13 H -0.003781 0.000269 0.000336 -0.000006 0.000002 -0.012776 14 C -0.036697 0.000105 0.085026 -0.006246 -0.012058 -0.016992 15 H -0.004019 0.000278 -0.012034 -0.000275 0.000545 0.000330 16 H 0.000526 -0.000008 -0.006257 -0.000070 -0.000276 0.000124 7 8 9 10 11 12 1 C -0.051467 -0.045748 -0.039336 0.000026 -0.038346 0.000561 2 H 0.002193 -0.002152 0.000025 0.000003 0.000170 -0.000008 3 C 0.000641 0.003105 -0.036728 0.000105 -0.016991 0.000132 4 H -0.000018 -0.000058 0.000526 -0.000008 0.000124 0.000000 5 H 0.001815 -0.000017 -0.004030 0.000279 0.000330 -0.000006 6 C 0.396464 0.389194 -0.038376 0.000169 0.107893 -0.007445 7 H 0.471095 -0.023718 -0.003791 0.000270 -0.012795 -0.000252 8 H -0.023718 0.471794 0.000561 -0.000008 -0.007435 -0.000043 9 C -0.003791 0.000561 5.274795 0.406008 0.433055 -0.045752 10 H 0.000270 -0.000008 0.406008 0.464523 -0.040776 -0.002152 11 C -0.012795 -0.007435 0.433055 -0.040776 5.307995 0.389194 12 H -0.000252 -0.000043 -0.045752 -0.002152 0.389194 0.471787 13 H 0.000555 -0.000252 -0.051467 0.002193 0.396459 -0.023713 14 C 0.000336 0.000132 0.449195 -0.041205 -0.106476 0.003105 15 H 0.000002 -0.000006 -0.051680 0.002208 0.000522 -0.000017 16 H -0.000006 0.000000 -0.046249 -0.002157 0.003068 -0.000058 13 14 15 16 1 C -0.003781 -0.036697 -0.004019 0.000526 2 H 0.000269 0.000105 0.000278 -0.000008 3 C 0.000336 0.085026 -0.012034 -0.006257 4 H -0.000006 -0.006246 -0.000275 -0.000070 5 H 0.000002 -0.012058 0.000545 -0.000276 6 C -0.012776 -0.016992 0.000330 0.000124 7 H 0.000555 0.000336 0.000002 -0.000006 8 H -0.000252 0.000132 -0.000006 0.000000 9 C -0.051467 0.449195 -0.051680 -0.046249 10 H 0.002193 -0.041205 0.002208 -0.002157 11 C 0.396459 -0.106476 0.000522 0.003068 12 H -0.023713 0.003105 -0.000017 -0.000058 13 H 0.471069 0.000640 0.001816 -0.000018 14 C 0.000640 5.308461 0.397728 0.389950 15 H 0.001816 0.397728 0.468984 -0.023593 16 H -0.000018 0.389950 -0.023593 0.470324 Mulliken charges: 1 1 C -0.246784 2 H 0.210530 3 C -0.414997 4 H 0.214677 5 H 0.219216 6 C -0.415989 7 H 0.218676 8 H 0.214652 9 C -0.246758 10 H 0.210521 11 C -0.415989 12 H 0.214667 13 H 0.218672 14 C -0.415005 15 H 0.219213 16 H 0.214699 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036254 3 C 0.018896 6 C 0.017338 9 C -0.036237 11 C 0.017350 14 C 0.018907 Electronic spatial extent (au): = 592.6906 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0043 Z= 0.0001 Tot= 0.0043 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0064 YY= -35.6245 ZZ= -36.6285 XY= 0.0001 XZ= 1.9141 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2532 YY= 3.1286 ZZ= 2.1246 XY= 0.0001 XZ= 1.9141 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0053 YYY= -0.2216 ZZZ= -0.0002 XYY= -0.0002 XXY= 0.2163 XXZ= -0.0050 XZZ= 0.0025 YZZ= -0.0213 YYZ= 0.0011 XYZ= -0.0487 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -438.9411 YYYY= -307.7784 ZZZZ= -87.0568 XXXY= 0.0010 XXXZ= 13.5400 YYYX= 0.0008 YYYZ= -0.0008 ZZZX= 2.6044 ZZZY= 0.0000 XXYY= -116.0266 XXZZ= -78.3347 YYZZ= -68.7701 XXYZ= 0.0003 YYXZ= 4.1207 ZZXY= -0.0003 N-N= 2.280202970718D+02 E-N=-9.943189627013D+02 KE= 2.311230342843D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RHF|3-21G|C6H10|MM5713|19-Jan-2016 |0||# opt=modredundant hf/3-21g geom=connectivity integral=grid=ultraf ine||Title Card Required||0,1|C,2.1549227405,1.3022435039,-0.271987310 5|H,2.1273298514,2.3641485819,-0.4431902056|C,3.3696039672,0.720765208 6,0.0155417713|H,4.2812345521,1.2633695368,-0.1535027303|H,3.467973361 8,-0.3473783807,0.0028288744|C,0.9554131242,0.6499048414,-0.0302210355 |H,0.9201011378,-0.422088533,-0.0681420221|H,0.0262862042,1.1397102167 ,-0.2567203588|C,2.1217664973,0.1708801744,2.4406435897|H,2.1464244765 ,-0.8912133574,2.6111647142|C,0.9001110214,0.7543623915,2.1408134505|H ,-0.0094559862,0.2120889932,2.3227586735|H,0.8021110139,1.8225502361,2 .1758982859|C,3.3138185352,0.8210096392,2.2114424094|H,3.3504829873,1. 8929997408,2.2278817295|H,4.2456487254,0.3307802266,2.4245342043||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-231.6158255|RMSD=4.010e-009|RMSF=3. 241e-003|Dipole=0.0016983,0.0000172,0.0000815|Quadrupole=2.321477,1.91 06467,-4.2321237,0.019434,0.1670279,-0.3185074|PG=C01 [X(C6H10)]||@ MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM." Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 19 12:47:15 2016.