Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5564. 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 27-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair and boat Transit ion states\chairTS_guess_frozencoordinate.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt=modredundant hf/3-21g geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- Chair TS Frozen Coordinate Method --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.56343 -2.38069 0.6725 H 2.59152 -2.39855 1.74597 H 2.54954 -3.32376 0.16252 C 2.54584 -1.18021 -0.02508 H 2.51769 -1.22377 -1.09947 C 2.5622 0.0728 0.57306 H 2.5474 0.97149 -0.01157 H 2.59023 0.1775 1.64156 C 0.40804 -2.64188 0.93693 H 0.40804 -2.70322 -0.1353 H 0.40804 -3.56352 1.48488 C 0.40804 -1.41413 1.58554 H 0.40804 -1.41413 2.66119 C 0.40804 -0.18638 0.93693 H 0.40804 0.73526 1.48488 H 0.40804 -0.12505 -0.1353 Add virtual bond connecting atoms C9 and C1 Dist= 4.13D+00. Add virtual bond connecting atoms C9 and H2 Dist= 4.42D+00. Add virtual bond connecting atoms H10 and C1 Dist= 4.39D+00. Add virtual bond connecting atoms H10 and H3 Dist= 4.25D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.16D+00. The following ModRedundant input section has been read: B 6 14 2.2000 B B 6 14 F B 1 9 2.2000 B B 1 9 F Iteration 1 RMS(Cart)= 0.00136707 RMS(Int)= 0.00182593 Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00182593 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00182593 Iteration 1 RMS(Cart)= 0.00072898 RMS(Int)= 0.00103037 Iteration 2 RMS(Cart)= 0.00041270 RMS(Int)= 0.00115000 Iteration 3 RMS(Cart)= 0.00023344 RMS(Int)= 0.00130416 Iteration 4 RMS(Cart)= 0.00013199 RMS(Int)= 0.00141014 Iteration 5 RMS(Cart)= 0.00007462 RMS(Int)= 0.00147469 Iteration 6 RMS(Cart)= 0.00004219 RMS(Int)= 0.00151246 Iteration 7 RMS(Cart)= 0.00002385 RMS(Int)= 0.00153418 Iteration 8 RMS(Cart)= 0.00001348 RMS(Int)= 0.00154658 Iteration 9 RMS(Cart)= 0.00000762 RMS(Int)= 0.00155362 Iteration 10 RMS(Cart)= 0.00000431 RMS(Int)= 0.00155761 Iteration 11 RMS(Cart)= 0.00000244 RMS(Int)= 0.00155987 Iteration 12 RMS(Cart)= 0.00000138 RMS(Int)= 0.00156115 Iteration 13 RMS(Cart)= 0.00000078 RMS(Int)= 0.00156187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 estimate D2E/DX2 ! ! R2 R(1,3) 1.072 estimate D2E/DX2 ! ! R3 R(1,4) 1.3881 estimate D2E/DX2 ! ! R4 R(1,9) 2.2 Frozen ! ! R5 R(1,10) 2.3289 estimate D2E/DX2 ! ! R6 R(2,9) 2.3464 estimate D2E/DX2 ! ! R7 R(3,10) 2.2525 estimate D2E/DX2 ! ! R8 R(4,5) 1.0756 estimate D2E/DX2 ! ! R9 R(4,6) 1.3885 estimate D2E/DX2 ! ! R10 R(6,7) 1.0722 estimate D2E/DX2 ! ! R11 R(6,8) 1.074 estimate D2E/DX2 ! ! R12 R(6,14) 2.2 Frozen ! ! R13 R(9,10) 1.0743 estimate D2E/DX2 ! ! R14 R(9,11) 1.0722 estimate D2E/DX2 ! ! R15 R(9,12) 1.3886 estimate D2E/DX2 ! ! R16 R(12,13) 1.0756 estimate D2E/DX2 ! ! R17 R(12,14) 1.389 estimate D2E/DX2 ! ! R18 R(14,15) 1.0722 estimate D2E/DX2 ! ! R19 R(14,16) 1.074 estimate D2E/DX2 ! ! A1 A(2,1,3) 117.3687 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.1777 estimate D2E/DX2 ! ! A3 A(2,1,10) 111.243 estimate D2E/DX2 ! ! A4 A(3,1,4) 121.451 estimate D2E/DX2 ! ! A5 A(3,1,9) 86.4584 estimate D2E/DX2 ! ! A6 A(4,1,9) 98.6293 estimate D2E/DX2 ! ! A7 A(4,1,10) 86.1681 estimate D2E/DX2 ! ! A8 A(1,4,5) 117.8533 estimate D2E/DX2 ! ! A9 A(1,4,6) 124.2935 estimate D2E/DX2 ! ! A10 A(5,4,6) 117.8532 estimate D2E/DX2 ! ! A11 A(4,6,7) 121.392 estimate D2E/DX2 ! ! A12 A(4,6,8) 121.1495 estimate D2E/DX2 ! ! A13 A(4,6,14) 87.4738 estimate D2E/DX2 ! ! A14 A(7,6,8) 117.4585 estimate D2E/DX2 ! ! A15 A(7,6,14) 100.014 estimate D2E/DX2 ! ! A16 A(8,6,14) 82.6538 estimate D2E/DX2 ! ! A17 A(1,9,11) 99.5701 estimate D2E/DX2 ! ! A18 A(1,9,12) 87.1213 estimate D2E/DX2 ! ! A19 A(2,9,10) 110.0709 estimate D2E/DX2 ! ! A20 A(2,9,11) 85.1179 estimate D2E/DX2 ! ! A21 A(2,9,12) 75.3366 estimate D2E/DX2 ! ! A22 A(10,9,11) 117.4999 estimate D2E/DX2 ! ! A23 A(10,9,12) 121.037 estimate D2E/DX2 ! ! A24 A(11,9,12) 121.462 estimate D2E/DX2 ! ! A25 A(3,10,9) 83.71 estimate D2E/DX2 ! ! A26 A(9,12,13) 117.8344 estimate D2E/DX2 ! ! A27 A(9,12,14) 124.3312 estimate D2E/DX2 ! ! A28 A(13,12,14) 117.8344 estimate D2E/DX2 ! ! A29 A(6,14,12) 100.6354 estimate D2E/DX2 ! ! A30 A(6,14,15) 88.9668 estimate D2E/DX2 ! ! A31 A(6,14,16) 80.042 estimate D2E/DX2 ! ! A32 A(12,14,15) 121.3998 estimate D2E/DX2 ! ! A33 A(12,14,16) 121.1486 estimate D2E/DX2 ! ! A34 A(15,14,16) 117.4516 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.6424 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.3089 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.2517 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.6996 estimate D2E/DX2 ! ! D5 D(9,1,4,5) -91.3735 estimate D2E/DX2 ! ! D6 D(9,1,4,6) 88.5778 estimate D2E/DX2 ! ! D7 D(10,1,4,5) -67.0662 estimate D2E/DX2 ! ! D8 D(10,1,4,6) 112.885 estimate D2E/DX2 ! ! D9 D(3,1,9,11) 59.2863 estimate D2E/DX2 ! ! D10 D(3,1,9,12) -179.2815 estimate D2E/DX2 ! ! D11 D(4,1,9,11) -179.4244 estimate D2E/DX2 ! ! D12 D(4,1,9,12) -57.9921 estimate D2E/DX2 ! ! D13 D(1,4,6,7) 179.9872 estimate D2E/DX2 ! ! D14 D(1,4,6,8) 0.0317 estimate D2E/DX2 ! ! D15 D(1,4,6,14) -79.8188 estimate D2E/DX2 ! ! D16 D(5,4,6,7) -0.0615 estimate D2E/DX2 ! ! D17 D(5,4,6,8) 179.9829 estimate D2E/DX2 ! ! D18 D(5,4,6,14) 100.1325 estimate D2E/DX2 ! ! D19 D(4,6,14,12) 53.2382 estimate D2E/DX2 ! ! D20 D(4,6,14,15) 175.0286 estimate D2E/DX2 ! ! D21 D(4,6,14,16) -66.8532 estimate D2E/DX2 ! ! D22 D(7,6,14,12) 174.6828 estimate D2E/DX2 ! ! D23 D(7,6,14,15) -63.5268 estimate D2E/DX2 ! ! D24 D(7,6,14,16) 54.5914 estimate D2E/DX2 ! ! D25 D(8,6,14,12) -68.6153 estimate D2E/DX2 ! ! D26 D(8,6,14,15) 53.1751 estimate D2E/DX2 ! ! D27 D(8,6,14,16) 171.2933 estimate D2E/DX2 ! ! D28 D(2,9,10,3) 21.6172 estimate D2E/DX2 ! ! D29 D(11,9,10,3) -73.4342 estimate D2E/DX2 ! ! D30 D(12,9,10,3) 106.1843 estimate D2E/DX2 ! ! D31 D(1,9,12,13) -99.5247 estimate D2E/DX2 ! ! D32 D(1,9,12,14) 80.4249 estimate D2E/DX2 ! ! D33 D(2,9,12,13) -74.8007 estimate D2E/DX2 ! ! D34 D(2,9,12,14) 105.149 estimate D2E/DX2 ! ! D35 D(10,9,12,13) -179.6664 estimate D2E/DX2 ! ! D36 D(10,9,12,14) 0.2833 estimate D2E/DX2 ! ! D37 D(11,9,12,13) -0.0631 estimate D2E/DX2 ! ! D38 D(11,9,12,14) 179.8865 estimate D2E/DX2 ! ! D39 D(9,12,14,6) -84.6623 estimate D2E/DX2 ! ! D40 D(9,12,14,15) 179.9941 estimate D2E/DX2 ! ! D41 D(9,12,14,16) 0.0537 estimate D2E/DX2 ! ! D42 D(13,12,14,6) 95.2874 estimate D2E/DX2 ! ! D43 D(13,12,14,15) -0.0563 estimate D2E/DX2 ! ! D44 D(13,12,14,16) -179.9966 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 2.569987 -2.379949 0.670230 2 1 0 2.593099 -2.399346 1.743798 3 1 0 2.553882 -3.322912 0.160518 4 6 0 2.549255 -1.179556 -0.026537 5 1 0 2.520489 -1.222546 -1.100937 6 6 0 2.562239 0.073009 0.572456 7 1 0 2.545283 0.971790 -0.011986 8 1 0 2.590420 0.177566 1.640967 9 6 0 0.402402 -2.642895 0.939336 10 1 0 0.408139 -2.703680 -0.133243 11 1 0 0.401314 -3.564433 1.487454 12 6 0 0.404557 -1.414530 1.586828 13 1 0 0.404059 -1.413778 2.662471 14 6 0 0.408320 -0.186684 0.937419 15 1 0 0.409765 0.735024 1.485252 16 1 0 0.408937 -0.125344 -0.134811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073993 0.000000 3 H 1.072029 1.833382 0.000000 4 C 1.388113 2.150325 2.151509 0.000000 5 H 2.116380 3.079391 2.450290 1.075644 0.000000 6 C 2.454918 2.735971 3.420826 1.388481 2.116708 7 H 3.420554 3.801266 4.298175 2.151399 2.449804 8 H 2.735623 2.578964 3.800844 2.150359 3.079486 9 C 2.199996 2.346407 2.387016 2.771867 3.265945 10 H 2.328939 2.896542 2.252545 2.630346 2.755397 11 H 2.602691 2.495408 2.540205 3.548727 4.083517 12 C 2.541904 2.405040 3.208720 2.694047 3.426092 13 H 3.097379 2.570447 3.811339 3.447825 4.321931 14 C 3.091052 3.212379 3.878523 2.549236 3.112742 15 H 3.877354 3.828586 4.776924 3.244771 3.869833 16 H 3.225131 3.670261 3.861664 2.388314 2.568249 6 7 8 9 10 6 C 0.000000 7 H 1.072226 0.000000 8 H 1.073983 1.834416 0.000000 9 C 3.489359 4.308468 3.637953 0.000000 10 H 3.584433 4.253371 4.026381 1.074315 0.000000 11 H 4.328719 5.236626 4.338007 1.072226 1.835103 12 C 2.810216 3.582379 2.704754 1.388571 2.149550 13 H 3.352080 4.174746 2.890679 2.116583 3.078941 14 C 2.200001 2.609606 2.321468 2.456219 2.735249 15 H 2.429939 2.618820 2.256161 3.421756 3.800554 16 H 2.275144 2.404737 2.829135 2.737133 2.578336 11 12 13 14 15 11 H 0.000000 12 C 2.152201 0.000000 13 H 2.450712 1.075644 0.000000 14 C 3.422248 1.389011 2.116975 0.000000 15 H 4.299466 2.151959 2.450149 1.072226 0.000000 16 H 3.802517 2.150827 3.079753 1.073983 1.834349 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 -0.089525 -1.507007 0.326785 2 1 0 -0.385408 -1.226533 1.320388 3 1 0 -0.648323 -2.286404 -0.152310 4 6 0 0.967262 -0.874734 -0.313754 5 1 0 1.214239 -1.194217 -1.310721 6 6 0 1.725816 0.143722 0.247695 7 1 0 2.533487 0.600018 -0.290013 8 1 0 1.525106 0.503909 1.239371 9 6 0 -1.708762 -0.152459 -0.292289 10 1 0 -1.453763 -0.506741 -1.273927 11 1 0 -2.534311 -0.622622 0.204785 12 6 0 -0.988036 0.870732 0.309180 13 1 0 -1.284497 1.181415 1.295383 14 6 0 0.091045 1.518918 -0.278008 15 1 0 0.614639 2.304643 0.230080 16 1 0 0.432030 1.251503 -1.260688 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7317924 3.7922431 2.4384034 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7974838243 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= 1.00D-02 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=4724558. 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) = -231.569075059 A.U. after 14 cycles NFock= 14 Conv=0.23D-08 -V/T= 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17931 -11.17791 -11.16436 -11.16160 -11.15617 Alpha occ. eigenvalues -- -11.15590 -1.09872 -1.02956 -0.95276 -0.87314 Alpha occ. eigenvalues -- -0.76462 -0.75334 -0.65617 -0.64146 -0.61568 Alpha occ. eigenvalues -- -0.58224 -0.53908 -0.52222 -0.50573 -0.49928 Alpha occ. eigenvalues -- -0.47367 -0.30261 -0.27217 Alpha virt. eigenvalues -- 0.12757 0.19180 0.27069 0.27934 0.28414 Alpha virt. eigenvalues -- 0.29490 0.33016 0.34785 0.36625 0.37417 Alpha virt. eigenvalues -- 0.38608 0.39313 0.42142 0.52891 0.55511 Alpha virt. eigenvalues -- 0.58223 0.60180 0.87680 0.88972 0.93199 Alpha virt. eigenvalues -- 0.94405 0.97488 1.00810 1.02842 1.05466 Alpha virt. eigenvalues -- 1.06256 1.08488 1.12842 1.15561 1.19536 Alpha virt. eigenvalues -- 1.21671 1.29280 1.31388 1.31576 1.34652 Alpha virt. eigenvalues -- 1.36327 1.37017 1.41750 1.42249 1.43031 Alpha virt. eigenvalues -- 1.48771 1.56894 1.61775 1.64167 1.72453 Alpha virt. eigenvalues -- 1.76169 1.84097 2.11248 2.17114 2.26999 Alpha virt. eigenvalues -- 2.72342 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.383281 0.403182 0.393129 0.456656 -0.037932 -0.093678 2 H 0.403182 0.458814 -0.020205 -0.050718 0.001843 0.001635 3 H 0.393129 -0.020205 0.458570 -0.046911 -0.001290 0.002363 4 C 0.456656 -0.050718 -0.046911 5.335050 0.404630 0.447217 5 H -0.037932 0.001843 -0.001290 0.404630 0.453971 -0.039501 6 C -0.093678 0.001635 0.002363 0.447217 -0.039501 5.339933 7 H 0.002316 0.000009 -0.000044 -0.046967 -0.001214 0.390900 8 H 0.001821 0.001349 0.000000 -0.049235 0.001806 0.398324 9 C 0.047665 -0.017737 -0.008150 -0.036140 0.000183 -0.007766 10 H -0.015941 0.001250 -0.001455 -0.004168 0.000603 0.000224 11 H -0.003201 -0.000271 -0.000466 0.000845 -0.000005 0.000008 12 C -0.070671 -0.009260 0.000694 -0.068507 0.000584 -0.032585 13 H 0.000228 0.000488 -0.000016 0.000507 0.000002 0.000261 14 C -0.026955 0.000848 0.000313 -0.070365 0.000364 0.043944 15 H 0.000307 -0.000009 -0.000001 0.000903 -0.000015 -0.006949 16 H 0.000823 0.000044 -0.000013 -0.011167 0.000484 -0.020590 7 8 9 10 11 12 1 C 0.002316 0.001821 0.047665 -0.015941 -0.003201 -0.070671 2 H 0.000009 0.001349 -0.017737 0.001250 -0.000271 -0.009260 3 H -0.000044 0.000000 -0.008150 -0.001455 -0.000466 0.000694 4 C -0.046967 -0.049235 -0.036140 -0.004168 0.000845 -0.068507 5 H -0.001214 0.001806 0.000183 0.000603 -0.000005 0.000584 6 C 0.390900 0.398324 -0.007766 0.000224 0.000008 -0.032585 7 H 0.455195 -0.020435 0.000009 0.000000 0.000000 0.000793 8 H -0.020435 0.447882 0.000204 0.000014 0.000001 -0.003295 9 C 0.000009 0.000204 5.338985 0.398283 0.390186 0.444938 10 H 0.000000 0.000014 0.398283 0.450625 -0.020560 -0.049332 11 H 0.000000 0.000001 0.390186 -0.020560 0.453637 -0.046601 12 C 0.000793 -0.003295 0.444938 -0.049332 -0.046601 5.329555 13 H -0.000005 0.000425 -0.039715 0.001814 -0.001217 0.404847 14 C -0.003666 -0.014942 -0.093242 0.001807 0.002302 0.457826 15 H -0.000319 -0.001502 0.002353 0.000001 -0.000044 -0.046801 16 H -0.000508 0.001260 0.001789 0.001342 0.000009 -0.051094 13 14 15 16 1 C 0.000228 -0.026955 0.000307 0.000823 2 H 0.000488 0.000848 -0.000009 0.000044 3 H -0.000016 0.000313 -0.000001 -0.000013 4 C 0.000507 -0.070365 0.000903 -0.011167 5 H 0.000002 0.000364 -0.000015 0.000484 6 C 0.000261 0.043944 -0.006949 -0.020590 7 H -0.000005 -0.003666 -0.000319 -0.000508 8 H 0.000425 -0.014942 -0.001502 0.001260 9 C -0.039715 -0.093242 0.002353 0.001789 10 H 0.001814 0.001807 0.000001 0.001342 11 H -0.001217 0.002302 -0.000044 0.000009 12 C 0.404847 0.457826 -0.046801 -0.051094 13 H 0.453792 -0.037549 -0.001324 0.001833 14 C -0.037549 5.385338 0.393587 0.405449 15 H -0.001324 0.393587 0.459538 -0.020416 16 H 0.001833 0.405449 -0.020416 0.461512 Mulliken charges: 1 1 C -0.441029 2 H 0.228739 3 H 0.223483 4 C -0.261630 5 H 0.215486 6 C -0.423743 7 H 0.223935 8 H 0.236324 9 C -0.421845 10 H 0.235492 11 H 0.225375 12 C -0.261090 13 H 0.215628 14 C -0.445060 15 H 0.220690 16 H 0.229242 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011193 4 C -0.046143 6 C 0.036516 9 C 0.039023 12 C -0.045462 14 C 0.004873 Electronic spatial extent (au): = 574.6139 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0318 Y= -0.0580 Z= 0.0125 Tot= 0.0673 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2337 YY= -41.7944 ZZ= -37.1776 XY= 5.6393 XZ= -2.2460 YZ= 2.8490 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1682 YY= -2.3925 ZZ= 2.2243 XY= 5.6393 XZ= -2.2460 YZ= 2.8490 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3438 YYY= -0.1457 ZZZ= 0.1023 XYY= -0.1676 XXY= 0.0479 XXZ= 0.0040 XZZ= 0.1669 YZZ= -0.0797 YYZ= 0.2203 XYZ= -0.1025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -379.8223 YYYY= -328.2275 ZZZZ= -90.4748 XXXY= 25.1357 XXXZ= -14.0996 YYYX= 22.1342 YYYZ= 14.1898 ZZZX= -4.5399 ZZZY= 6.0489 XXYY= -120.7441 XXZZ= -78.5131 YYZZ= -68.5883 XXYZ= 3.6720 YYXZ= -2.8917 ZZXY= 2.6936 N-N= 2.307974838243D+02 E-N=-9.997603911206D+02 KE= 2.311826369727D+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 -0.028275500 0.007504314 -0.004372767 2 1 0.021023402 -0.001347149 -0.004970687 3 1 0.014268334 0.000059904 -0.000191757 4 6 0.060675637 -0.005148395 0.002463311 5 1 -0.001233063 0.000263268 -0.000414896 6 6 -0.034391189 -0.028078321 0.004887357 7 1 0.003222719 -0.000059588 0.000145530 8 1 0.020493724 0.000621204 -0.004040377 9 6 0.037586145 0.026614033 -0.001209611 10 1 -0.020611412 -0.001090165 0.003763877 11 1 -0.004014658 0.000089481 -0.000126160 12 6 -0.057485857 0.008685121 -0.003102032 13 1 0.001123938 -0.000398344 0.000340314 14 6 0.024712517 -0.008892394 0.001769191 15 1 -0.012317277 -0.000282857 -0.000274377 16 1 -0.024777459 0.001459887 0.005333084 ------------------------------------------------------------------- Cartesian Forces: Max 0.060675637 RMS 0.017774277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025964627 RMS 0.007858807 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 --- 0.01236 0.02237 0.02244 0.03037 0.03264 Eigenvalues --- 0.03417 0.03732 0.04557 0.04963 0.05529 Eigenvalues --- 0.05715 0.06024 0.06584 0.07616 0.07821 Eigenvalues --- 0.08399 0.08661 0.09597 0.09680 0.11114 Eigenvalues --- 0.12405 0.14150 0.15990 0.16000 0.16000 Eigenvalues --- 0.20961 0.31073 0.33925 0.34465 0.36526 Eigenvalues --- 0.36526 0.36731 0.36731 0.36950 0.36950 Eigenvalues --- 0.36950 0.41366 0.44416 0.47568 0.47576 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.07878856D-02 EMin= 1.23627062D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.892 Iteration 1 RMS(Cart)= 0.05823869 RMS(Int)= 0.00270390 Iteration 2 RMS(Cart)= 0.00197645 RMS(Int)= 0.00197030 Iteration 3 RMS(Cart)= 0.00000285 RMS(Int)= 0.00197030 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00197030 Iteration 1 RMS(Cart)= 0.00008545 RMS(Int)= 0.00011856 Iteration 2 RMS(Cart)= 0.00004748 RMS(Int)= 0.00013228 Iteration 3 RMS(Cart)= 0.00002706 RMS(Int)= 0.00015010 Iteration 4 RMS(Cart)= 0.00001541 RMS(Int)= 0.00016245 Iteration 5 RMS(Cart)= 0.00000877 RMS(Int)= 0.00017003 Iteration 6 RMS(Cart)= 0.00000499 RMS(Int)= 0.00017450 Iteration 7 RMS(Cart)= 0.00000284 RMS(Int)= 0.00017709 Iteration 8 RMS(Cart)= 0.00000162 RMS(Int)= 0.00017858 Iteration 9 RMS(Cart)= 0.00000092 RMS(Int)= 0.00017943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02955 -0.00565 0.00000 -0.01098 -0.01114 2.01841 R2 2.02584 -0.00400 0.00000 -0.00431 -0.00431 2.02153 R3 2.62315 -0.02274 0.00000 -0.03726 -0.03673 2.58642 R4 4.15739 0.00472 0.00000 0.00000 0.00001 4.15740 R5 4.40106 0.00272 0.00000 0.03504 0.03404 4.43510 R6 4.43407 0.00872 0.00000 0.08796 0.08711 4.52117 R7 4.25669 0.01159 0.00000 0.12980 0.12853 4.38523 R8 2.03267 0.00044 0.00000 0.00096 0.00096 2.03363 R9 2.62385 -0.01431 0.00000 -0.02467 -0.02469 2.59916 R10 2.02621 -0.00018 0.00000 -0.00039 -0.00039 2.02582 R11 2.02953 -0.00342 0.00000 -0.00748 -0.00748 2.02205 R12 4.15740 0.02596 0.00000 0.00000 0.00000 4.15740 R13 2.03016 -0.00317 0.00000 -0.01363 -0.01315 2.01701 R14 2.02621 -0.00014 0.00000 -0.00030 -0.00030 2.02591 R15 2.62402 -0.00804 0.00000 -0.01386 -0.01382 2.61020 R16 2.03267 0.00034 0.00000 0.00075 0.00075 2.03342 R17 2.62485 -0.01740 0.00000 -0.03199 -0.03251 2.59234 R18 2.02621 -0.00040 0.00000 -0.00087 -0.00087 2.02534 R19 2.02953 -0.00526 0.00000 -0.01149 -0.01149 2.01804 A1 2.04847 0.00258 0.00000 0.00894 0.00699 2.05546 A2 2.11495 -0.00020 0.00000 0.00203 -0.00048 2.11447 A3 1.94156 0.00219 0.00000 0.04180 0.04212 1.98368 A4 2.11972 -0.00229 0.00000 -0.00995 -0.01127 2.10845 A5 1.50898 0.00695 0.00000 0.05462 0.05520 1.56419 A6 1.72141 -0.00189 0.00000 -0.00294 -0.00190 1.71951 A7 1.50392 0.00021 0.00000 0.00238 0.00376 1.50767 A8 2.05693 0.00395 0.00000 0.01668 0.01567 2.07260 A9 2.16933 -0.00732 0.00000 -0.03086 -0.03341 2.13593 A10 2.05693 0.00336 0.00000 0.01411 0.01305 2.06998 A11 2.11869 -0.00348 0.00000 -0.00828 -0.01165 2.10704 A12 2.11446 0.00429 0.00000 0.00985 -0.00047 2.11399 A13 1.52671 0.01413 0.00000 0.10319 0.10436 1.63107 A14 2.05004 -0.00082 0.00000 -0.00170 -0.00480 2.04524 A15 1.74557 -0.00582 0.00000 -0.00867 -0.00947 1.73611 A16 1.44258 0.00819 0.00000 0.07345 0.07353 1.51611 A17 1.73783 -0.00381 0.00000 -0.00362 -0.00361 1.73422 A18 1.52055 0.01425 0.00000 0.08894 0.08894 1.60949 A19 1.92110 -0.00258 0.00000 0.01009 0.00932 1.93042 A20 1.48559 -0.00218 0.00000 0.00140 0.00243 1.48802 A21 1.31487 0.01329 0.00000 0.08521 0.08492 1.39979 A22 2.05076 -0.00415 0.00000 -0.01371 -0.01529 2.03547 A23 2.11249 0.00736 0.00000 0.03014 0.02731 2.13981 A24 2.11991 -0.00315 0.00000 -0.01572 -0.01773 2.10219 A25 1.46101 0.00333 0.00000 -0.00591 -0.00574 1.45527 A26 2.05660 0.00051 0.00000 0.00543 0.00528 2.06188 A27 2.16999 -0.00184 0.00000 -0.01453 -0.01697 2.15302 A28 2.05660 0.00133 0.00000 0.00904 0.00885 2.06544 A29 1.75642 -0.01231 0.00000 -0.02035 -0.01975 1.73667 A30 1.55276 0.01701 0.00000 0.08632 0.08622 1.63898 A31 1.39700 0.01207 0.00000 0.10102 0.10081 1.49781 A32 2.11883 -0.00295 0.00000 -0.00584 -0.00810 2.11073 A33 2.11444 0.00191 0.00000 0.01289 0.00942 2.12386 A34 2.04992 0.00103 0.00000 -0.00721 -0.01737 2.03255 D1 -3.13535 -0.00508 0.00000 -0.06188 -0.06272 3.08511 D2 0.00539 -0.01356 0.00000 -0.16689 -0.16728 -0.16189 D3 -0.00439 0.00451 0.00000 0.05498 0.05556 0.05117 D4 3.13635 -0.00396 0.00000 -0.05003 -0.04900 3.08735 D5 -1.59477 -0.00218 0.00000 -0.00624 -0.00650 -1.60127 D6 1.54597 -0.01065 0.00000 -0.11125 -0.11106 1.43492 D7 -1.17053 -0.00240 0.00000 -0.01059 -0.01050 -1.18103 D8 1.97022 -0.01087 0.00000 -0.11560 -0.11506 1.85516 D9 1.03474 0.00082 0.00000 -0.00321 -0.00308 1.03166 D10 -3.12905 -0.00017 0.00000 -0.00449 -0.00442 -3.13347 D11 -3.13155 -0.00056 0.00000 -0.00569 -0.00601 -3.13755 D12 -1.01215 -0.00155 0.00000 -0.00697 -0.00735 -1.01950 D13 3.14137 -0.00097 0.00000 0.00205 0.00168 -3.14014 D14 0.00055 0.01840 0.00000 0.20373 0.20302 0.20357 D15 -1.39310 0.00062 0.00000 0.05450 0.05342 -1.33968 D16 -0.00107 -0.00944 0.00000 -0.10296 -0.10273 -0.10380 D17 3.14130 0.00993 0.00000 0.09872 0.09861 -3.04328 D18 1.74764 -0.00785 0.00000 -0.05051 -0.05099 1.69665 D19 0.92918 0.00390 0.00000 0.00736 0.00812 0.93730 D20 3.05483 0.00328 0.00000 0.01755 0.01645 3.07127 D21 -1.16681 -0.00060 0.00000 -0.01938 -0.01564 -1.18244 D22 3.04879 0.00258 0.00000 0.01702 0.01671 3.06550 D23 -1.10875 0.00196 0.00000 0.02722 0.02504 -1.08371 D24 0.95280 -0.00192 0.00000 -0.00971 -0.00704 0.94575 D25 -1.19756 0.00315 0.00000 0.02553 0.02273 -1.17484 D26 0.92808 0.00253 0.00000 0.03572 0.03106 0.95914 D27 2.98963 -0.00135 0.00000 -0.00121 -0.00103 2.98861 D28 0.37729 -0.00501 0.00000 -0.02051 -0.02058 0.35671 D29 -1.28167 0.00076 0.00000 -0.02213 -0.02220 -1.30387 D30 1.85327 0.01186 0.00000 0.09746 0.09890 1.95216 D31 -1.73703 0.00549 0.00000 0.03606 0.03659 -1.70045 D32 1.40368 -0.00098 0.00000 -0.04580 -0.04486 1.35882 D33 -1.30552 0.00155 0.00000 0.01667 0.01846 -1.28706 D34 1.83520 -0.00492 0.00000 -0.06519 -0.06298 1.77221 D35 -3.13577 -0.00196 0.00000 -0.03894 -0.04094 3.10648 D36 0.00494 -0.00843 0.00000 -0.12081 -0.12238 -0.11744 D37 -0.00110 0.00958 0.00000 0.08544 0.08468 0.08357 D38 3.13961 0.00311 0.00000 0.00357 0.00323 -3.14034 D39 -1.47764 0.01224 0.00000 0.09895 0.09835 -1.37929 D40 3.14149 0.00037 0.00000 0.00989 0.00974 -3.13196 D41 0.00094 0.01943 0.00000 0.20746 0.20703 0.20796 D42 1.66308 0.00577 0.00000 0.01709 0.01674 1.67982 D43 -0.00098 -0.00610 0.00000 -0.07197 -0.07187 -0.07285 D44 -3.14153 0.01296 0.00000 0.12560 0.12542 -3.01611 Item Value Threshold Converged? Maximum Force 0.022741 0.000450 NO RMS Force 0.007421 0.000300 NO Maximum Displacement 0.270497 0.001800 NO RMS Displacement 0.058206 0.001200 NO Predicted change in Energy=-2.690049D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.603402 -2.392925 0.655674 2 1 0 2.683034 -2.404295 1.720737 3 1 0 2.614725 -3.332824 0.144970 4 6 0 2.612607 -1.215721 -0.042451 5 1 0 2.583232 -1.251277 -1.117615 6 6 0 2.535651 0.009300 0.578165 7 1 0 2.543702 0.915158 0.004945 8 1 0 2.650458 0.100497 1.638096 9 6 0 0.430179 -2.588309 0.936616 10 1 0 0.408167 -2.668103 -0.127527 11 1 0 0.407518 -3.507502 1.487887 12 6 0 0.352044 -1.375916 1.593791 13 1 0 0.347665 -1.381330 2.669807 14 6 0 0.374135 -0.165433 0.948730 15 1 0 0.319829 0.752953 1.498548 16 1 0 0.265796 -0.092536 -0.111159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068097 0.000000 3 H 1.069746 1.830266 0.000000 4 C 1.368675 2.127557 2.125383 0.000000 5 H 2.109104 3.065233 2.434738 1.076152 0.000000 6 C 2.404430 2.674441 3.371010 1.375415 2.113525 7 H 3.372005 3.739268 4.250882 2.132520 2.440315 8 H 2.680395 2.506366 3.744115 2.134972 3.070139 9 C 2.200001 2.392501 2.439928 2.757818 3.262385 10 H 2.346952 2.942906 2.320563 2.641250 2.778233 11 H 2.599379 2.539539 2.589537 3.529392 4.075895 12 C 2.642534 2.550920 3.323898 2.795192 3.513610 13 H 3.188794 2.720504 3.914422 3.537475 4.399914 14 C 3.165002 3.307494 3.962151 2.663888 3.213868 15 H 3.977649 3.949978 4.877735 3.392224 3.998029 16 H 3.368118 3.813543 4.010303 2.602649 2.779593 6 7 8 9 10 6 C 0.000000 7 H 1.072018 0.000000 8 H 1.070025 1.828183 0.000000 9 C 3.362897 4.196340 3.556879 0.000000 10 H 3.491801 4.173465 3.976234 1.067358 0.000000 11 H 4.210041 5.130528 4.251000 1.072068 1.820482 12 C 2.778212 3.546381 2.732117 1.381261 2.153098 13 H 3.331081 4.147038 2.926276 2.113660 3.079696 14 C 2.200000 2.601044 2.393238 2.423555 2.724490 15 H 2.511969 2.683798 2.424253 3.389982 3.788871 16 H 2.374400 2.493548 2.963742 2.711777 2.579550 11 12 13 14 15 11 H 0.000000 12 C 2.134936 0.000000 13 H 2.433337 1.076039 0.000000 14 C 3.385444 1.371810 2.107419 0.000000 15 H 4.261371 2.131243 2.434705 1.071765 0.000000 16 H 3.773463 2.135734 3.066181 1.067903 1.819046 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 0.397072 -1.494999 0.310251 2 1 0 0.083455 -1.348786 1.320744 3 1 0 0.124575 -2.412033 -0.168446 4 6 0 1.223942 -0.598671 -0.311162 5 1 0 1.558301 -0.810490 -1.311882 6 6 0 1.545096 0.616711 0.246936 7 1 0 2.194715 1.299489 -0.263977 8 1 0 1.311560 0.835441 1.267999 9 6 0 -1.533639 -0.626151 -0.287631 10 1 0 -1.218882 -0.877907 -1.275963 11 1 0 -2.193798 -1.317879 0.197170 12 6 0 -1.232364 0.585356 0.303440 13 1 0 -1.614041 0.776954 1.291100 14 6 0 -0.397433 1.514428 -0.263638 15 1 0 -0.183467 2.439315 0.233838 16 1 0 -0.078469 1.435861 -1.279762 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6221888 3.8267113 2.4184000 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5685313533 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= 9.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair and boat Transition states\chairTS_guess_frozencoordinate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988476 -0.004369 0.001275 -0.151308 Ang= -17.41 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=4724573. 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) = -231.596788569 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0013 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 -0.025568005 -0.007180565 -0.000623739 2 1 0.014788121 -0.001905151 -0.000207207 3 1 0.011325532 -0.002770000 0.000810582 4 6 0.035122382 0.001093603 -0.003358273 5 1 -0.001205342 0.000143386 0.000431087 6 6 -0.027583818 -0.006202688 0.003362708 7 1 0.002136624 0.001365591 0.001051674 8 1 0.012720557 0.001181335 -0.001221084 9 6 0.029445612 0.013055379 0.005361701 10 1 -0.017248364 0.000983831 -0.001243367 11 1 -0.002466006 -0.001186147 -0.000419650 12 6 -0.037177840 -0.006342486 -0.000993136 13 1 0.001336112 -0.000597352 -0.000264551 14 6 0.025149675 0.008101390 -0.002867514 15 1 -0.006992807 0.000568074 0.000191741 16 1 -0.013782433 -0.000308200 -0.000010970 ------------------------------------------------------------------- Cartesian Forces: Max 0.037177840 RMS 0.012110977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010937538 RMS 0.003694243 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= -2.77D-02 DEPred=-2.69D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.80D-01 DXNew= 5.0454D-01 1.7407D+00 Trust test= 1.03D+00 RLast= 5.80D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01203 0.02238 0.02249 0.02870 0.03116 Eigenvalues --- 0.03415 0.03822 0.04688 0.04965 0.05759 Eigenvalues --- 0.05820 0.06164 0.06633 0.07571 0.07846 Eigenvalues --- 0.08306 0.08747 0.08902 0.09766 0.11268 Eigenvalues --- 0.12498 0.13920 0.15872 0.15910 0.15984 Eigenvalues --- 0.20777 0.30920 0.33844 0.34561 0.36526 Eigenvalues --- 0.36528 0.36730 0.36854 0.36950 0.36950 Eigenvalues --- 0.36990 0.42030 0.44454 0.47553 0.52167 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.02166972D-02 EMin= 1.20345592D-02 Quartic linear search produced a step of 1.10772. Iteration 1 RMS(Cart)= 0.06589492 RMS(Int)= 0.01504602 Iteration 2 RMS(Cart)= 0.01006479 RMS(Int)= 0.00598364 Iteration 3 RMS(Cart)= 0.00016031 RMS(Int)= 0.00598198 Iteration 4 RMS(Cart)= 0.00000172 RMS(Int)= 0.00598198 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00598198 Iteration 1 RMS(Cart)= 0.00014162 RMS(Int)= 0.00019431 Iteration 2 RMS(Cart)= 0.00007859 RMS(Int)= 0.00021686 Iteration 3 RMS(Cart)= 0.00004439 RMS(Int)= 0.00024586 Iteration 4 RMS(Cart)= 0.00002506 RMS(Int)= 0.00026576 Iteration 5 RMS(Cart)= 0.00001414 RMS(Int)= 0.00027786 Iteration 6 RMS(Cart)= 0.00000798 RMS(Int)= 0.00028492 Iteration 7 RMS(Cart)= 0.00000451 RMS(Int)= 0.00028898 Iteration 8 RMS(Cart)= 0.00000254 RMS(Int)= 0.00029129 Iteration 9 RMS(Cart)= 0.00000144 RMS(Int)= 0.00029260 Iteration 10 RMS(Cart)= 0.00000081 RMS(Int)= 0.00029335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01841 -0.00055 -0.01234 0.01176 -0.00011 2.01830 R2 2.02153 -0.00051 -0.00478 0.01028 0.00645 2.02798 R3 2.58642 0.00200 -0.04069 0.05455 0.01542 2.60184 R4 4.15740 -0.00036 0.00001 0.00000 0.00000 4.15740 R5 4.43510 0.00117 0.03771 0.06813 0.10550 4.54060 R6 4.52117 0.00548 0.09649 0.08666 0.18114 4.70231 R7 4.38523 0.00823 0.14238 0.14406 0.28344 4.66867 R8 2.03363 -0.00040 0.00106 -0.00331 -0.00224 2.03139 R9 2.59916 0.00297 -0.02735 0.04227 0.01510 2.61426 R10 2.02582 0.00061 -0.00043 0.00372 0.00328 2.02910 R11 2.02205 0.00026 -0.00829 0.01014 0.00185 2.02391 R12 4.15740 0.00706 0.00000 0.00000 0.00000 4.15740 R13 2.01701 0.00063 -0.01456 0.00836 -0.00576 2.01125 R14 2.02591 0.00085 -0.00033 0.00493 0.00460 2.03051 R15 2.61020 -0.00286 -0.01530 0.00258 -0.01289 2.59731 R16 2.03342 -0.00027 0.00083 -0.00232 -0.00150 2.03192 R17 2.59234 0.00464 -0.03601 0.05290 0.01534 2.60769 R18 2.02534 0.00094 -0.00096 0.00606 0.00509 2.03044 R19 2.01804 0.00139 -0.01273 0.02094 0.00822 2.02626 A1 2.05546 -0.00031 0.00774 -0.01903 -0.02373 2.03173 A2 2.11447 -0.00032 -0.00054 -0.00652 -0.01985 2.09461 A3 1.98368 0.00321 0.04666 0.03974 0.08713 2.07080 A4 2.10845 -0.00009 -0.01249 0.01481 -0.00564 2.10281 A5 1.56419 0.00470 0.06115 0.03790 0.10018 1.66437 A6 1.71951 -0.00108 -0.00210 0.01804 0.01690 1.73641 A7 1.50767 -0.00013 0.00416 0.02330 0.03090 1.53857 A8 2.07260 0.00082 0.01736 -0.01508 -0.00111 2.07148 A9 2.13593 -0.00144 -0.03700 0.03127 -0.01468 2.12125 A10 2.06998 0.00017 0.01446 -0.01996 -0.00905 2.06093 A11 2.10704 -0.00061 -0.01290 0.01686 -0.00512 2.10192 A12 2.11399 -0.00009 -0.00052 -0.01594 -0.04584 2.06815 A13 1.63107 0.00499 0.11561 -0.01100 0.10646 1.73753 A14 2.04524 -0.00112 -0.00531 -0.00949 -0.02566 2.01958 A15 1.73611 -0.00209 -0.01049 0.00670 -0.00501 1.73110 A16 1.51611 0.00632 0.08145 0.04667 0.13039 1.64649 A17 1.73422 -0.00140 -0.00400 0.00682 0.00138 1.73560 A18 1.60949 0.00734 0.09852 0.02005 0.11983 1.72932 A19 1.93042 -0.00007 0.01033 0.02863 0.03780 1.96822 A20 1.48802 -0.00112 0.00270 0.00070 0.00598 1.49400 A21 1.39979 0.00766 0.09406 0.04087 0.13457 1.53436 A22 2.03547 -0.00194 -0.01694 0.00535 -0.01911 2.01636 A23 2.13981 0.00136 0.03025 -0.03478 -0.01680 2.12301 A24 2.10219 -0.00020 -0.01963 0.02178 -0.00478 2.09741 A25 1.45527 0.00021 -0.00636 -0.03094 -0.03787 1.41740 A26 2.06188 -0.00126 0.00585 -0.01959 -0.01420 2.04768 A27 2.15302 0.00056 -0.01879 0.01848 -0.01044 2.14258 A28 2.06544 0.00042 0.00980 -0.00250 0.00615 2.07160 A29 1.73667 -0.00381 -0.02188 0.02573 0.00502 1.74169 A30 1.63898 0.00731 0.09551 0.01016 0.10421 1.74319 A31 1.49781 0.00683 0.11167 0.02355 0.13498 1.63279 A32 2.11073 -0.00096 -0.00897 0.00704 -0.01015 2.10058 A33 2.12386 -0.00076 0.01043 -0.03046 -0.03320 2.09066 A34 2.03255 -0.00019 -0.01924 0.01189 -0.03563 1.99692 D1 3.08511 -0.00410 -0.06948 -0.05107 -0.12064 2.96447 D2 -0.16189 -0.00915 -0.18530 -0.09458 -0.27892 -0.44081 D3 0.05117 0.00390 0.06154 0.06978 0.13129 0.18246 D4 3.08735 -0.00115 -0.05428 0.02628 -0.02699 3.06036 D5 -1.60127 -0.00097 -0.00720 0.01105 0.00308 -1.59819 D6 1.43492 -0.00602 -0.12302 -0.03245 -0.15519 1.27972 D7 -1.18103 -0.00045 -0.01163 0.00966 -0.00198 -1.18301 D8 1.85516 -0.00550 -0.12745 -0.03385 -0.16026 1.69490 D9 1.03166 -0.00028 -0.00341 -0.00061 -0.00261 1.02905 D10 -3.13347 0.00089 -0.00490 0.02704 0.02362 -3.10985 D11 -3.13755 0.00034 -0.00665 0.02239 0.01546 -3.12209 D12 -1.01950 0.00152 -0.00814 0.05004 0.04170 -0.97780 D13 -3.14014 -0.00008 0.00186 0.01464 0.01697 -3.12317 D14 0.20357 0.01083 0.22489 0.06631 0.28509 0.48867 D15 -1.33968 0.00044 0.05917 0.01908 0.07797 -1.26172 D16 -0.10380 -0.00509 -0.11379 -0.02852 -0.13992 -0.24372 D17 -3.04328 0.00582 0.10924 0.02314 0.12820 -2.91508 D18 1.69665 -0.00457 -0.05648 -0.02409 -0.07892 1.61773 D19 0.93730 0.00058 0.00899 -0.00979 0.00148 0.93878 D20 3.07127 0.00065 0.01822 0.00471 0.02136 3.09264 D21 -1.18244 0.00038 -0.01732 0.01710 0.00849 -1.17395 D22 3.06550 0.00075 0.01851 0.00616 0.02346 3.08896 D23 -1.08371 0.00082 0.02774 0.02066 0.04334 -1.04037 D24 0.94575 0.00055 -0.00780 0.03305 0.03047 0.97623 D25 -1.17484 0.00057 0.02518 0.00413 0.02156 -1.15327 D26 0.95914 0.00064 0.03441 0.01863 0.04145 1.00059 D27 2.98861 0.00037 -0.00114 0.03102 0.02858 3.01719 D28 0.35671 -0.00235 -0.02280 -0.01325 -0.03691 0.31980 D29 -1.30387 -0.00015 -0.02459 -0.03172 -0.05562 -1.35949 D30 1.95216 0.00771 0.10955 0.04280 0.15229 2.10445 D31 -1.70045 0.00229 0.04053 0.00500 0.04495 -1.65549 D32 1.35882 -0.00169 -0.04969 -0.04750 -0.09631 1.26251 D33 -1.28706 0.00150 0.02045 0.00852 0.03091 -1.25615 D34 1.77221 -0.00247 -0.06977 -0.04399 -0.11036 1.66185 D35 3.10648 -0.00317 -0.04535 -0.04966 -0.09746 3.00902 D36 -0.11744 -0.00715 -0.13556 -0.10216 -0.23872 -0.35616 D37 0.08357 0.00509 0.09380 0.02886 0.12086 0.20443 D38 -3.14034 0.00111 0.00358 -0.02364 -0.02041 3.12243 D39 -1.37929 0.00533 0.10894 0.02037 0.12877 -1.25052 D40 -3.13196 -0.00073 0.01078 -0.01026 0.00302 -3.12895 D41 0.20796 0.01094 0.22933 0.05891 0.28438 0.49234 D42 1.67982 0.00127 0.01855 -0.03299 -0.01525 1.66457 D43 -0.07285 -0.00479 -0.07961 -0.06362 -0.14100 -0.21385 D44 -3.01611 0.00688 0.13893 0.00555 0.14036 -2.87575 Item Value Threshold Converged? Maximum Force 0.011060 0.000450 NO RMS Force 0.003651 0.000300 NO Maximum Displacement 0.307239 0.001800 NO RMS Displacement 0.072159 0.001200 NO Predicted change in Energy=-1.636615D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.628978 -2.433139 0.636430 2 1 0 2.832271 -2.459985 1.684597 3 1 0 2.701332 -3.366698 0.112114 4 6 0 2.697719 -1.240500 -0.048089 5 1 0 2.653388 -1.258602 -1.121986 6 6 0 2.512382 -0.027635 0.590988 7 1 0 2.553125 0.891034 0.036607 8 1 0 2.760349 0.045442 1.630327 9 6 0 0.454915 -2.543976 0.954498 10 1 0 0.351057 -2.635586 -0.100762 11 1 0 0.404213 -3.464485 1.506442 12 6 0 0.267943 -1.342785 1.595797 13 1 0 0.266140 -1.352364 2.671000 14 6 0 0.343271 -0.128738 0.944167 15 1 0 0.201851 0.788137 1.486205 16 1 0 0.103213 -0.068382 -0.099122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068037 0.000000 3 H 1.073161 1.819884 0.000000 4 C 1.376837 2.123076 2.132228 0.000000 5 H 2.114748 3.058142 2.443230 1.074964 0.000000 6 C 2.408756 2.686007 3.378515 1.383405 2.114106 7 H 3.378708 3.744746 4.260980 2.138111 2.444039 8 H 2.673660 2.507047 3.735125 2.115337 3.047491 9 C 2.200000 2.488356 2.536310 2.781078 3.285917 10 H 2.402782 3.061824 2.470553 2.730543 2.870490 11 H 2.601956 2.633671 2.688953 3.552864 4.102845 12 C 2.771957 2.798535 3.495557 2.935411 3.617151 13 H 3.300084 2.963923 4.066399 3.649457 4.482688 14 C 3.260280 3.489709 4.091106 2.786398 3.298821 15 H 4.121855 4.184348 5.039661 3.563535 4.123328 16 H 3.537316 4.043411 4.204014 2.847442 2.994373 6 7 8 9 10 6 C 0.000000 7 H 1.073756 0.000000 8 H 1.071006 1.816015 0.000000 9 C 3.270669 4.128474 3.532259 0.000000 10 H 3.457058 4.159931 3.998659 1.064308 0.000000 11 H 4.134533 5.074325 4.229221 1.074499 1.809144 12 C 2.788686 3.555711 2.853149 1.374439 2.134609 13 H 3.335709 4.147669 3.042687 2.098084 3.055574 14 C 2.200000 2.597509 2.518616 2.417838 2.715920 15 H 2.608726 2.764129 2.668011 3.383745 3.776587 16 H 2.506393 2.634572 3.172432 2.713369 2.579140 11 12 13 14 15 11 H 0.000000 12 C 2.127948 0.000000 13 H 2.415846 1.075247 0.000000 14 C 3.383352 1.379930 2.117820 0.000000 15 H 4.257482 2.134762 2.447370 1.074461 0.000000 16 H 3.768547 2.126967 3.057569 1.072251 1.804609 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 1.040382 -1.221381 0.268587 2 1 0 0.828380 -1.265158 1.314456 3 1 0 1.248564 -2.156112 -0.215781 4 6 0 1.437442 -0.034120 -0.304507 5 1 0 1.803165 -0.045923 -1.315277 6 6 0 1.098656 1.186608 0.251240 7 1 0 1.403530 2.102047 -0.219904 8 1 0 0.937417 1.239510 1.308717 9 6 0 -1.093991 -1.185017 -0.263513 10 1 0 -0.794834 -1.266164 -1.281684 11 1 0 -1.407246 -2.101605 0.201552 12 6 0 -1.435853 0.024170 0.293336 13 1 0 -1.846365 0.011491 1.287054 14 6 0 -1.043877 1.232240 -0.246226 15 1 0 -1.323570 2.154973 0.227908 16 1 0 -0.865593 1.311937 -1.300543 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5772146 3.6833458 2.3382003 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 228.2219214015 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair and boat Transition states\chairTS_guess_frozencoordinate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.975427 -0.007581 -0.002194 -0.220181 Ang= -25.46 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=4724506. 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) = -231.613645143 A.U. after 13 cycles NFock= 13 Conv=0.70D-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 -0.011116435 0.000521732 -0.002063108 2 1 0.003224569 -0.001396327 0.002340812 3 1 0.004393550 -0.000406257 0.000767741 4 6 0.002103678 -0.001289904 -0.000320092 5 1 -0.000604909 -0.000877162 -0.000690917 6 6 -0.014674340 -0.001257885 0.003295167 7 1 0.000690904 0.000051805 0.000272184 8 1 0.000031908 0.002485364 0.001547421 9 6 0.015062737 0.000506985 0.002192482 10 1 -0.008754983 0.000405010 -0.004578892 11 1 -0.000427192 0.000166002 -0.000502403 12 6 -0.006531315 -0.004359719 0.002265805 13 1 0.000638965 0.001474932 0.000626122 14 6 0.016117331 0.005217374 -0.005510636 15 1 0.000036555 -0.000662987 0.000902103 16 1 -0.000191022 -0.000578962 -0.000543788 ------------------------------------------------------------------- Cartesian Forces: Max 0.016117331 RMS 0.004851851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012976322 RMS 0.001859070 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= -1.69D-02 DEPred=-1.64D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 9.03D-01 DXNew= 8.4853D-01 2.7082D+00 Trust test= 1.03D+00 RLast= 9.03D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01151 0.02257 0.02275 0.02555 0.03094 Eigenvalues --- 0.03423 0.04208 0.04802 0.05019 0.05794 Eigenvalues --- 0.06289 0.06392 0.06899 0.07349 0.07731 Eigenvalues --- 0.07971 0.08292 0.09276 0.09846 0.11521 Eigenvalues --- 0.12881 0.13865 0.15408 0.15663 0.15712 Eigenvalues --- 0.20556 0.30492 0.33622 0.34540 0.36526 Eigenvalues --- 0.36534 0.36740 0.36857 0.36950 0.36951 Eigenvalues --- 0.36989 0.42634 0.44667 0.47585 0.52064 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.17343049D-03 EMin= 1.15147464D-02 Quartic linear search produced a step of 0.13607. Iteration 1 RMS(Cart)= 0.01945002 RMS(Int)= 0.00078817 Iteration 2 RMS(Cart)= 0.00035900 RMS(Int)= 0.00067826 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00067826 Iteration 1 RMS(Cart)= 0.00001186 RMS(Int)= 0.00001560 Iteration 2 RMS(Cart)= 0.00000632 RMS(Int)= 0.00001742 Iteration 3 RMS(Cart)= 0.00000355 RMS(Int)= 0.00001973 Iteration 4 RMS(Cart)= 0.00000199 RMS(Int)= 0.00002131 Iteration 5 RMS(Cart)= 0.00000112 RMS(Int)= 0.00002226 Iteration 6 RMS(Cart)= 0.00000063 RMS(Int)= 0.00002281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01830 0.00266 -0.00002 0.00581 0.00588 2.02418 R2 2.02798 0.00002 0.00088 -0.00003 0.00098 2.02896 R3 2.60184 -0.00082 0.00210 -0.00451 -0.00234 2.59951 R4 4.15740 -0.00504 0.00000 0.00000 -0.00001 4.15738 R5 4.54060 0.00032 0.01436 0.05553 0.07015 4.61075 R6 4.70231 -0.00068 0.02465 0.02574 0.05039 4.75270 R7 4.66867 0.00254 0.03857 0.07675 0.11537 4.78404 R8 2.03139 0.00073 -0.00031 0.00244 0.00213 2.03352 R9 2.61426 0.00258 0.00205 0.00393 0.00609 2.62034 R10 2.02910 -0.00007 0.00045 -0.00045 0.00000 2.02910 R11 2.02391 0.00168 0.00025 0.00487 0.00512 2.02903 R12 4.15740 -0.01298 0.00000 0.00000 0.00000 4.15740 R13 2.01125 0.00371 -0.00078 0.01101 0.01014 2.02139 R14 2.03051 -0.00038 0.00063 -0.00148 -0.00086 2.02965 R15 2.59731 0.00135 -0.00175 0.00431 0.00246 2.59977 R16 2.03192 0.00061 -0.00020 0.00202 0.00181 2.03374 R17 2.60769 0.00420 0.00209 0.00877 0.01079 2.61847 R18 2.03044 -0.00012 0.00069 -0.00072 -0.00003 2.03041 R19 2.02626 0.00054 0.00112 0.00082 0.00194 2.02820 A1 2.03173 -0.00104 -0.00323 -0.00755 -0.01308 2.01864 A2 2.09461 0.00055 -0.00270 0.00225 -0.00252 2.09209 A3 2.07080 0.00234 0.01186 0.00904 0.02071 2.09152 A4 2.10281 -0.00038 -0.00077 -0.00653 -0.00866 2.09415 A5 1.66437 0.00175 0.01363 0.01921 0.03288 1.69725 A6 1.73641 -0.00067 0.00230 0.00206 0.00413 1.74054 A7 1.53857 -0.00108 0.00420 0.00857 0.01321 1.55178 A8 2.07148 -0.00123 -0.00015 -0.00785 -0.00826 2.06322 A9 2.12125 0.00128 -0.00200 0.00523 0.00218 2.12343 A10 2.06093 -0.00008 -0.00123 0.00332 0.00178 2.06270 A11 2.10192 -0.00053 -0.00070 -0.00818 -0.00965 2.09227 A12 2.06815 0.00138 -0.00624 0.02552 0.01683 2.08499 A13 1.73753 0.00011 0.01449 -0.01323 0.00122 1.73875 A14 2.01958 -0.00089 -0.00349 -0.00857 -0.01310 2.00648 A15 1.73110 -0.00027 -0.00068 0.00142 0.00074 1.73184 A16 1.64649 0.00027 0.01774 -0.00669 0.01143 1.65792 A17 1.73560 0.00022 0.00019 0.00388 0.00381 1.73941 A18 1.72932 -0.00005 0.01630 0.00395 0.02054 1.74986 A19 1.96822 0.00244 0.00514 0.02519 0.03021 1.99844 A20 1.49400 -0.00039 0.00081 -0.00298 -0.00176 1.49224 A21 1.53436 0.00016 0.01831 0.01388 0.03213 1.56649 A22 2.01636 -0.00028 -0.00260 -0.00324 -0.00759 2.00877 A23 2.12301 -0.00097 -0.00229 -0.01019 -0.01429 2.10872 A24 2.09741 0.00059 -0.00065 0.00181 -0.00004 2.09737 A25 1.41740 -0.00248 -0.00515 -0.02024 -0.02568 1.39172 A26 2.04768 0.00236 -0.00193 0.01288 0.01073 2.05841 A27 2.14258 -0.00154 -0.00142 -0.00522 -0.00798 2.13460 A28 2.07160 -0.00099 0.00084 -0.01024 -0.00954 2.06206 A29 1.74169 0.00089 0.00068 -0.00077 0.00003 1.74171 A30 1.74319 -0.00074 0.01418 -0.00780 0.00644 1.74963 A31 1.63279 0.00036 0.01837 -0.00447 0.01385 1.64664 A32 2.10058 -0.00052 -0.00138 -0.00783 -0.01008 2.09050 A33 2.09066 -0.00032 -0.00452 0.00379 -0.00201 2.08865 A34 1.99692 0.00060 -0.00485 0.01030 0.00304 1.99996 D1 2.96447 -0.00205 -0.01642 -0.01967 -0.03575 2.92872 D2 -0.44081 -0.00224 -0.03795 -0.01611 -0.05367 -0.49448 D3 0.18246 0.00097 0.01786 0.01982 0.03723 0.21969 D4 3.06036 0.00078 -0.00367 0.02338 0.01931 3.07967 D5 -1.59819 -0.00058 0.00042 -0.00256 -0.00212 -1.60030 D6 1.27972 -0.00077 -0.02112 0.00100 -0.02004 1.25968 D7 -1.18301 0.00022 -0.00027 -0.00239 -0.00277 -1.18578 D8 1.69490 0.00003 -0.02181 0.00117 -0.02070 1.67420 D9 1.02905 -0.00004 -0.00036 0.01655 0.01667 1.04572 D10 -3.10985 0.00063 0.00321 0.02081 0.02423 -3.08563 D11 -3.12209 -0.00014 0.00210 0.01515 0.01749 -3.10460 D12 -0.97780 0.00054 0.00567 0.01941 0.02505 -0.95275 D13 -3.12317 -0.00041 0.00231 -0.00688 -0.00442 -3.12758 D14 0.48867 -0.00009 0.03879 -0.02546 0.01276 0.50143 D15 -1.26172 -0.00084 0.01061 -0.01681 -0.00609 -1.26781 D16 -0.24372 -0.00077 -0.01904 -0.00497 -0.02380 -0.26752 D17 -2.91508 -0.00045 0.01744 -0.02355 -0.00662 -2.92169 D18 1.61773 -0.00120 -0.01074 -0.01490 -0.02547 1.59226 D19 0.93878 0.00072 0.00020 0.02228 0.02274 0.96151 D20 3.09264 0.00022 0.00291 0.01119 0.01408 3.10672 D21 -1.17395 0.00081 0.00116 0.01958 0.02144 -1.15251 D22 3.08896 0.00011 0.00319 0.01004 0.01312 3.10208 D23 -1.04037 -0.00039 0.00590 -0.00105 0.00446 -1.03591 D24 0.97623 0.00020 0.00415 0.00734 0.01183 0.98805 D25 -1.15327 -0.00078 0.00293 0.00001 0.00233 -1.15094 D26 1.00059 -0.00128 0.00564 -0.01108 -0.00633 0.99426 D27 3.01719 -0.00070 0.00389 -0.00270 0.00103 3.01822 D28 0.31980 -0.00053 -0.00502 -0.01917 -0.02448 0.29532 D29 -1.35949 -0.00121 -0.00757 -0.02729 -0.03448 -1.39397 D30 2.10445 0.00090 0.02072 0.01135 0.03132 2.13577 D31 -1.65549 -0.00006 0.00612 0.00347 0.00956 -1.64593 D32 1.26251 -0.00100 -0.01311 -0.01107 -0.02427 1.23824 D33 -1.25615 0.00079 0.00421 0.00682 0.01093 -1.24522 D34 1.66185 -0.00016 -0.01502 -0.00772 -0.02290 1.63895 D35 3.00902 -0.00200 -0.01326 -0.03010 -0.04292 2.96610 D36 -0.35616 -0.00295 -0.03248 -0.04464 -0.07674 -0.43290 D37 0.20443 0.00038 0.01644 0.01134 0.02773 0.23216 D38 3.12243 -0.00057 -0.00278 -0.00319 -0.00610 3.11634 D39 -1.25052 -0.00067 0.01752 -0.01021 0.00749 -1.24303 D40 -3.12895 -0.00018 0.00041 0.00266 0.00337 -3.12558 D41 0.49234 0.00022 0.03869 -0.01493 0.02335 0.51569 D42 1.66457 -0.00122 -0.00208 -0.02212 -0.02394 1.64063 D43 -0.21385 -0.00073 -0.01919 -0.00925 -0.02806 -0.24191 D44 -2.87575 -0.00033 0.01910 -0.02684 -0.00807 -2.88383 Item Value Threshold Converged? Maximum Force 0.004311 0.000450 NO RMS Force 0.001091 0.000300 NO Maximum Displacement 0.085876 0.001800 NO RMS Displacement 0.019480 0.001200 NO Predicted change in Energy=-8.619723D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.630097 -2.440569 0.625070 2 1 0 2.873325 -2.486476 1.667229 3 1 0 2.725860 -3.363116 0.084217 4 6 0 2.704552 -1.240713 -0.043567 5 1 0 2.651818 -1.253093 -1.118297 6 6 0 2.513595 -0.031488 0.607618 7 1 0 2.565428 0.887674 0.054983 8 1 0 2.759172 0.051756 1.649552 9 6 0 0.458934 -2.542410 0.965139 10 1 0 0.305613 -2.640992 -0.088890 11 1 0 0.406386 -3.459999 1.520874 12 6 0 0.253253 -1.338188 1.597753 13 1 0 0.259095 -1.326473 2.673881 14 6 0 0.339494 -0.126915 0.930392 15 1 0 0.185624 0.790599 1.467909 16 1 0 0.099900 -0.077860 -0.114651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071150 0.000000 3 H 1.073678 1.815536 0.000000 4 C 1.375600 2.123025 2.126353 0.000000 5 H 2.109478 3.054415 2.429757 1.076094 0.000000 6 C 2.411960 2.697990 3.379164 1.386626 2.119010 7 H 3.377334 3.752203 4.253917 2.135204 2.442730 8 H 2.697760 2.540859 3.756692 2.130754 3.061885 9 C 2.199992 2.515023 2.566814 2.784727 3.288128 10 H 2.439904 3.114638 2.531604 2.778082 2.913867 11 H 2.605109 2.656116 2.730079 3.557285 4.108238 12 C 2.794771 2.861498 3.536229 2.951661 3.624539 13 H 3.325731 3.032021 4.115727 3.656794 4.484542 14 C 3.270028 3.539881 4.108984 2.789739 3.288198 15 H 4.138390 4.242957 5.061695 3.571525 4.116704 16 H 3.539983 4.082697 4.210477 2.853330 2.983414 6 7 8 9 10 6 C 0.000000 7 H 1.073756 0.000000 8 H 1.073715 1.810786 0.000000 9 C 3.264074 4.126885 3.534008 0.000000 10 H 3.488526 4.192725 4.036461 1.069674 0.000000 11 H 4.126627 5.070756 4.229017 1.074045 1.808941 12 C 2.792307 3.561005 2.866053 1.375739 2.131855 13 H 3.321024 4.132826 3.033010 2.106712 3.059906 14 C 2.200001 2.598176 2.530605 2.418696 2.713054 15 H 2.614455 2.769342 2.683660 3.381779 3.770124 16 H 2.519870 2.653273 3.193891 2.714564 2.571503 11 12 13 14 15 11 H 0.000000 12 C 2.128719 0.000000 13 H 2.429620 1.076207 0.000000 14 C 3.385645 1.385637 2.117819 0.000000 15 H 4.256657 2.133815 2.437573 1.074446 0.000000 16 H 3.769316 2.131730 3.059459 1.073278 1.807227 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 1.089457 -1.191197 0.253369 2 1 0 0.922499 -1.262213 1.309042 3 1 0 1.356099 -2.107911 -0.237878 4 6 0 1.441913 0.015655 -0.304803 5 1 0 1.796008 0.022149 -1.320949 6 6 0 1.053449 1.220481 0.261078 7 1 0 1.333798 2.145827 -0.205924 8 1 0 0.892258 1.278438 1.321042 9 6 0 -1.052559 -1.220886 -0.247487 10 1 0 -0.801767 -1.297268 -1.284537 11 1 0 -1.334689 -2.144683 0.222164 12 6 0 -1.447831 -0.020240 0.295529 13 1 0 -1.845915 -0.025747 1.295389 14 6 0 -1.084624 1.197580 -0.256728 15 1 0 -1.403988 2.111391 0.209523 16 1 0 -0.913131 1.271658 -1.313623 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5683825 3.6582916 2.3269234 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 227.7338765865 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair and boat Transition states\chairTS_guess_frozencoordinate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999852 0.000111 -0.001327 -0.017134 Ang= 1.97 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=4724506. 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) = -231.614703096 A.U. after 12 cycles NFock= 12 Conv=0.30D-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 -0.007887993 -0.001649299 0.001321408 2 1 0.000045499 -0.000762934 0.001051371 3 1 0.001855845 -0.000563847 0.000662343 4 6 -0.001111665 0.002496628 0.000694853 5 1 -0.000145358 0.000356813 0.000098511 6 6 -0.013409339 -0.001254528 0.001283125 7 1 0.000039535 0.000418331 -0.000090313 8 1 -0.000732095 0.000044275 -0.000270456 9 6 0.011032522 -0.000660341 -0.001632950 10 1 -0.004710921 0.000507051 -0.001169498 11 1 0.000143495 -0.000122549 0.000044169 12 6 -0.000743461 0.000753248 0.000350940 13 1 0.000369691 0.000330085 -0.000182581 14 6 0.013887201 0.000506287 -0.002407498 15 1 0.000545552 -0.000014290 0.000262087 16 1 0.000821493 -0.000384929 -0.000015511 ------------------------------------------------------------------- Cartesian Forces: Max 0.013887201 RMS 0.003578892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014463174 RMS 0.001748460 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= -1.06D-03 DEPred=-8.62D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 1.4270D+00 6.9718D-01 Trust test= 1.23D+00 RLast= 2.32D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01118 0.01830 0.02281 0.02293 0.03063 Eigenvalues --- 0.03429 0.04306 0.04801 0.05094 0.05813 Eigenvalues --- 0.06293 0.06400 0.06930 0.07560 0.07711 Eigenvalues --- 0.07996 0.08271 0.09313 0.09759 0.11510 Eigenvalues --- 0.12879 0.13994 0.15269 0.15422 0.15782 Eigenvalues --- 0.20240 0.30346 0.33092 0.34528 0.36526 Eigenvalues --- 0.36558 0.36776 0.36927 0.36949 0.36984 Eigenvalues --- 0.37044 0.42636 0.46281 0.48364 0.51795 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.77648194D-04 EMin= 1.11845039D-02 Quartic linear search produced a step of 0.35952. Iteration 1 RMS(Cart)= 0.01155436 RMS(Int)= 0.00020323 Iteration 2 RMS(Cart)= 0.00012898 RMS(Int)= 0.00013861 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00013861 Iteration 1 RMS(Cart)= 0.00001190 RMS(Int)= 0.00001642 Iteration 2 RMS(Cart)= 0.00000666 RMS(Int)= 0.00001833 Iteration 3 RMS(Cart)= 0.00000373 RMS(Int)= 0.00002077 Iteration 4 RMS(Cart)= 0.00000209 RMS(Int)= 0.00002243 Iteration 5 RMS(Cart)= 0.00000117 RMS(Int)= 0.00002343 Iteration 6 RMS(Cart)= 0.00000066 RMS(Int)= 0.00002401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02418 0.00118 0.00212 0.00055 0.00267 2.02685 R2 2.02896 0.00047 0.00035 0.00113 0.00147 2.03042 R3 2.59951 0.00217 -0.00084 0.00606 0.00521 2.60472 R4 4.15738 -0.00546 -0.00001 0.00000 0.00000 4.15738 R5 4.61075 -0.00057 0.02522 0.03205 0.05728 4.66803 R6 4.75270 -0.00188 0.01812 -0.00248 0.01576 4.76847 R7 4.78404 0.00103 0.04148 0.04204 0.08371 4.86775 R8 2.03352 -0.00010 0.00077 -0.00074 0.00003 2.03355 R9 2.62034 -0.00134 0.00219 -0.00557 -0.00334 2.61700 R10 2.02910 0.00041 0.00000 0.00147 0.00147 2.03058 R11 2.02903 -0.00043 0.00184 -0.00269 -0.00085 2.02818 R12 4.15740 -0.01446 0.00000 0.00000 0.00000 4.15740 R13 2.02139 0.00086 0.00365 0.00106 0.00474 2.02613 R14 2.02965 0.00012 -0.00031 0.00058 0.00028 2.02993 R15 2.59977 0.00107 0.00088 0.00254 0.00339 2.60316 R16 2.03374 -0.00018 0.00065 -0.00099 -0.00033 2.03340 R17 2.61847 -0.00006 0.00388 -0.00294 0.00095 2.61942 R18 2.03041 0.00004 -0.00001 0.00012 0.00011 2.03052 R19 2.02820 -0.00019 0.00070 -0.00129 -0.00059 2.02761 A1 2.01864 -0.00092 -0.00470 -0.00511 -0.01028 2.00837 A2 2.09209 0.00029 -0.00091 0.00260 0.00137 2.09346 A3 2.09152 0.00165 0.00745 -0.00502 0.00219 2.09371 A4 2.09415 0.00028 -0.00311 0.00153 -0.00184 2.09231 A5 1.69725 0.00086 0.01182 0.00572 0.01747 1.71472 A6 1.74054 -0.00139 0.00148 -0.00192 -0.00058 1.73996 A7 1.55178 -0.00140 0.00475 0.00124 0.00606 1.55784 A8 2.06322 -0.00008 -0.00297 0.00146 -0.00148 2.06174 A9 2.12343 0.00114 0.00078 0.00693 0.00765 2.13108 A10 2.06270 -0.00100 0.00064 -0.00696 -0.00633 2.05637 A11 2.09227 0.00014 -0.00347 0.00387 0.00040 2.09267 A12 2.08499 0.00001 0.00605 -0.00072 0.00532 2.09030 A13 1.73875 0.00032 0.00044 -0.00600 -0.00567 1.73308 A14 2.00648 -0.00002 -0.00471 0.00218 -0.00254 2.00394 A15 1.73184 -0.00032 0.00027 0.00091 0.00119 1.73303 A16 1.65792 -0.00031 0.00411 -0.00634 -0.00219 1.65573 A17 1.73941 0.00006 0.00137 -0.00052 0.00086 1.74027 A18 1.74986 -0.00123 0.00738 -0.00384 0.00356 1.75342 A19 1.99844 0.00256 0.01086 0.01732 0.02814 2.02658 A20 1.49224 -0.00037 -0.00063 -0.00375 -0.00423 1.48801 A21 1.56649 -0.00101 0.01155 -0.00082 0.01067 1.57715 A22 2.00877 -0.00019 -0.00273 -0.00074 -0.00412 2.00465 A23 2.10872 -0.00074 -0.00514 -0.00447 -0.01002 2.09869 A24 2.09737 0.00055 -0.00001 0.00032 -0.00003 2.09735 A25 1.39172 -0.00223 -0.00923 -0.01434 -0.02369 1.36803 A26 2.05841 0.00061 0.00386 0.00113 0.00491 2.06332 A27 2.13460 -0.00027 -0.00287 0.00031 -0.00274 2.13186 A28 2.06206 -0.00037 -0.00343 -0.00163 -0.00507 2.05699 A29 1.74171 0.00131 0.00001 -0.00032 -0.00029 1.74142 A30 1.74963 -0.00129 0.00231 -0.00820 -0.00584 1.74379 A31 1.64664 -0.00036 0.00498 -0.00647 -0.00156 1.64508 A32 2.09050 0.00000 -0.00362 0.00189 -0.00177 2.08874 A33 2.08865 -0.00026 -0.00072 0.00124 0.00049 2.08915 A34 1.99996 0.00039 0.00109 0.00395 0.00498 2.00495 D1 2.92872 -0.00092 -0.01285 0.00024 -0.01250 2.91623 D2 -0.49448 -0.00088 -0.01930 0.00493 -0.01427 -0.50875 D3 0.21969 0.00021 0.01339 0.00407 0.01726 0.23695 D4 3.07967 0.00025 0.00694 0.00876 0.01549 3.09516 D5 -1.60030 -0.00003 -0.00076 -0.00206 -0.00273 -1.60304 D6 1.25968 0.00001 -0.00721 0.00263 -0.00451 1.25518 D7 -1.18578 0.00023 -0.00100 -0.00404 -0.00517 -1.19095 D8 1.67420 0.00027 -0.00744 0.00065 -0.00694 1.66726 D9 1.04572 0.00001 0.00599 0.00396 0.01017 1.05589 D10 -3.08563 0.00022 0.00871 0.00289 0.01159 -3.07404 D11 -3.10460 0.00019 0.00629 0.00668 0.01313 -3.09147 D12 -0.95275 0.00040 0.00901 0.00561 0.01454 -0.93822 D13 -3.12758 -0.00026 -0.00159 -0.00117 -0.00273 -3.13032 D14 0.50143 -0.00054 0.00459 -0.01400 -0.00940 0.49203 D15 -1.26781 -0.00038 -0.00219 -0.00263 -0.00484 -1.27265 D16 -0.26752 -0.00007 -0.00856 0.00482 -0.00375 -0.27127 D17 -2.92169 -0.00036 -0.00238 -0.00800 -0.01043 -2.93212 D18 1.59226 -0.00019 -0.00916 0.00336 -0.00586 1.58639 D19 0.96151 -0.00018 0.00817 0.00193 0.01012 0.97163 D20 3.10672 -0.00017 0.00506 0.00120 0.00628 3.11300 D21 -1.15251 -0.00008 0.00771 0.00231 0.01005 -1.14246 D22 3.10208 -0.00003 0.00472 0.00449 0.00920 3.11128 D23 -1.03591 -0.00002 0.00161 0.00376 0.00536 -1.03055 D24 0.98805 0.00007 0.00425 0.00487 0.00913 0.99719 D25 -1.15094 -0.00018 0.00084 0.00548 0.00631 -1.14463 D26 0.99426 -0.00017 -0.00228 0.00475 0.00247 0.99673 D27 3.01822 -0.00008 0.00037 0.00586 0.00624 3.02446 D28 0.29532 -0.00012 -0.00880 -0.00623 -0.01511 0.28020 D29 -1.39397 -0.00092 -0.01240 -0.01039 -0.02257 -1.41654 D30 2.13577 -0.00003 0.01126 0.00273 0.01368 2.14944 D31 -1.64593 0.00021 0.00344 0.00553 0.00903 -1.63690 D32 1.23824 0.00006 -0.00872 0.00444 -0.00435 1.23390 D33 -1.24522 0.00073 0.00393 0.00730 0.01112 -1.23411 D34 1.63895 0.00058 -0.00823 0.00620 -0.00226 1.63670 D35 2.96610 -0.00144 -0.01543 -0.01163 -0.02678 2.93932 D36 -0.43290 -0.00160 -0.02759 -0.01273 -0.04016 -0.47306 D37 0.23216 -0.00032 0.00997 0.00246 0.01245 0.24461 D38 3.11634 -0.00048 -0.00219 0.00136 -0.00093 3.11541 D39 -1.24303 -0.00084 0.00269 -0.00843 -0.00568 -1.24871 D40 -3.12558 -0.00013 0.00121 0.00100 0.00220 -3.12338 D41 0.51569 -0.00053 0.00840 -0.01594 -0.00756 0.50813 D42 1.64063 -0.00085 -0.00861 -0.00914 -0.01761 1.62303 D43 -0.24191 -0.00015 -0.01009 0.00029 -0.00973 -0.25164 D44 -2.88383 -0.00055 -0.00290 -0.01665 -0.01949 -2.90332 Item Value Threshold Converged? Maximum Force 0.002042 0.000450 NO RMS Force 0.000497 0.000300 NO Maximum Displacement 0.066975 0.001800 NO RMS Displacement 0.011580 0.001200 NO Predicted change in Energy=-2.170327D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.629785 -2.444850 0.621192 2 1 0 2.886062 -2.504191 1.660999 3 1 0 2.740085 -3.361759 0.072045 4 6 0 2.703920 -1.236540 -0.037867 5 1 0 2.648991 -1.240612 -1.112566 6 6 0 2.514782 -0.029645 0.614407 7 1 0 2.570281 0.891351 0.063669 8 1 0 2.750552 0.054650 1.658058 9 6 0 0.459755 -2.544480 0.969061 10 1 0 0.270172 -2.646706 -0.081265 11 1 0 0.407798 -3.460020 1.528500 12 6 0 0.251391 -1.336450 1.597423 13 1 0 0.266633 -1.313142 2.673093 14 6 0 0.338677 -0.129093 0.922111 15 1 0 0.185043 0.791023 1.455352 16 1 0 0.108220 -0.087798 -0.125001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072565 0.000000 3 H 1.074455 1.811493 0.000000 4 C 1.378357 2.127501 2.128367 0.000000 5 H 2.111036 3.057040 2.431228 1.076110 0.000000 6 C 2.417950 2.712301 3.383475 1.384856 2.113501 7 H 3.382988 3.765751 4.256507 2.134499 2.436183 8 H 2.708721 2.562428 3.766616 2.132019 3.060127 9 C 2.199992 2.523363 2.583116 2.785837 3.290288 10 H 2.470215 3.146215 2.575903 2.813109 2.949485 11 H 2.605956 2.659503 2.751451 3.559431 4.113873 12 C 2.799702 2.882560 3.552781 2.949416 3.619629 13 H 3.327994 3.050301 4.132826 3.646305 4.473489 14 C 3.271461 3.560367 4.115764 2.782512 3.273063 15 H 4.140465 4.265703 5.068271 3.561663 4.097899 16 H 3.531400 4.092084 4.205278 2.839869 2.959693 6 7 8 9 10 6 C 0.000000 7 H 1.074535 0.000000 8 H 1.073267 1.809598 0.000000 9 C 3.267003 4.132673 3.532413 0.000000 10 H 3.517277 4.222482 4.058922 1.072183 0.000000 11 H 4.128247 5.075086 4.225895 1.074190 1.808802 12 C 2.792311 3.562689 2.860882 1.377531 2.129581 13 H 3.307526 4.120155 3.011810 2.111212 3.060211 14 C 2.200001 2.599670 2.528344 2.418876 2.711058 15 H 2.609284 2.763368 2.676784 3.381941 3.766485 16 H 2.518262 2.656327 3.190848 2.712164 2.564401 11 12 13 14 15 11 H 0.000000 12 C 2.130437 0.000000 13 H 2.437029 1.076031 0.000000 14 C 3.386379 1.386138 2.114971 0.000000 15 H 4.257503 2.133243 2.432501 1.074505 0.000000 16 H 3.767717 2.132223 3.058741 1.072968 1.809901 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 1.086389 -1.200100 0.245601 2 1 0 0.934912 -1.284551 1.304052 3 1 0 1.364296 -2.112673 -0.248800 4 6 0 1.438774 0.013665 -0.304368 5 1 0 1.787997 0.027251 -1.322145 6 6 0 1.058487 1.217614 0.264592 7 1 0 1.344170 2.143505 -0.199883 8 1 0 0.891091 1.277432 1.323036 9 6 0 -1.059041 -1.218321 -0.240981 10 1 0 -0.846887 -1.297794 -1.288955 11 1 0 -1.344508 -2.139027 0.233038 12 6 0 -1.448219 -0.012128 0.298677 13 1 0 -1.834007 -0.004930 1.303146 14 6 0 -1.077613 1.200397 -0.261513 15 1 0 -1.389685 2.118125 0.202112 16 1 0 -0.900036 1.265895 -1.317655 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5576651 3.6583061 2.3247977 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 227.5977039883 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= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair and boat Transition states\chairTS_guess_frozencoordinate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000076 -0.001029 0.002088 Ang= -0.27 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=4724506. 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) = -231.614988389 A.U. after 11 cycles NFock= 11 Conv=0.71D-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 -0.008439397 -0.001151550 0.001875141 2 1 -0.000867553 0.000082206 0.000471817 3 1 0.000652354 0.000010243 0.000324155 4 6 -0.000808528 0.001921855 0.000236210 5 1 0.000143966 -0.000098595 -0.000019055 6 6 -0.012542289 -0.001243509 0.001162823 7 1 -0.000287235 -0.000188096 -0.000046997 8 1 -0.000468391 -0.000342444 0.000034977 9 6 0.010123716 -0.001024046 -0.003153838 10 1 -0.002140821 0.000434317 0.000051536 11 1 0.000338824 0.000031243 0.000221448 12 6 0.000826139 0.002982679 -0.000225092 13 1 0.000203076 -0.000278604 -0.000040836 14 6 0.012327169 -0.001143967 -0.000647478 15 1 0.000411571 0.000092683 -0.000156560 16 1 0.000527400 -0.000084417 -0.000088251 ------------------------------------------------------------------- Cartesian Forces: Max 0.012542289 RMS 0.003307298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013315342 RMS 0.001624285 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 3 4 5 DE= -2.85D-04 DEPred=-2.17D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 1.4270D+00 4.2356D-01 Trust test= 1.31D+00 RLast= 1.41D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01043 0.01394 0.02285 0.02297 0.03099 Eigenvalues --- 0.03432 0.04188 0.04827 0.05110 0.05779 Eigenvalues --- 0.06188 0.06385 0.06894 0.07656 0.07728 Eigenvalues --- 0.08229 0.08316 0.09301 0.09702 0.11534 Eigenvalues --- 0.12815 0.13983 0.15342 0.15623 0.15735 Eigenvalues --- 0.20749 0.30279 0.32845 0.34553 0.36525 Eigenvalues --- 0.36558 0.36778 0.36928 0.36961 0.36985 Eigenvalues --- 0.37087 0.42582 0.46575 0.48213 0.54046 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.19902349D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.45863 -0.45863 Iteration 1 RMS(Cart)= 0.00641912 RMS(Int)= 0.00007058 Iteration 2 RMS(Cart)= 0.00004706 RMS(Int)= 0.00004489 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004489 Iteration 1 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000350 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000391 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02685 0.00067 0.00123 -0.00008 0.00113 2.02798 R2 2.03042 0.00021 0.00067 -0.00047 0.00018 2.03060 R3 2.60472 0.00075 0.00239 0.00048 0.00288 2.60760 R4 4.15738 -0.00567 0.00000 0.00000 0.00000 4.15738 R5 4.66803 -0.00137 0.02627 0.01488 0.04109 4.70912 R6 4.76847 -0.00244 0.00723 -0.00808 -0.00079 4.76768 R7 4.86775 0.00006 0.03839 0.02362 0.06207 4.92982 R8 2.03355 0.00001 0.00001 0.00031 0.00033 2.03388 R9 2.61700 -0.00148 -0.00153 -0.00261 -0.00415 2.61285 R10 2.03058 -0.00015 0.00068 -0.00094 -0.00027 2.03031 R11 2.02818 -0.00010 -0.00039 0.00044 0.00006 2.02824 R12 4.15740 -0.01332 0.00000 0.00000 0.00000 4.15740 R13 2.02613 0.00007 0.00217 -0.00007 0.00216 2.02830 R14 2.02993 0.00007 0.00013 0.00006 0.00018 2.03011 R15 2.60316 0.00113 0.00155 0.00271 0.00427 2.60742 R16 2.03340 -0.00004 -0.00015 0.00014 -0.00001 2.03339 R17 2.61942 -0.00197 0.00043 -0.00465 -0.00422 2.61520 R18 2.03052 -0.00006 0.00005 -0.00029 -0.00024 2.03028 R19 2.02761 -0.00003 -0.00027 0.00019 -0.00008 2.02754 A1 2.00837 -0.00013 -0.00471 0.00123 -0.00357 2.00480 A2 2.09346 -0.00019 0.00063 -0.00028 0.00032 2.09378 A3 2.09371 0.00150 0.00100 -0.00573 -0.00484 2.08887 A4 2.09231 -0.00005 -0.00084 -0.00009 -0.00100 2.09131 A5 1.71472 0.00070 0.00801 0.00274 0.01072 1.72544 A6 1.73996 -0.00114 -0.00027 -0.00015 -0.00044 1.73952 A7 1.55784 -0.00123 0.00278 -0.00116 0.00167 1.55951 A8 2.06174 -0.00003 -0.00068 -0.00085 -0.00153 2.06021 A9 2.13108 0.00002 0.00351 -0.00206 0.00144 2.13252 A10 2.05637 0.00003 -0.00291 0.00373 0.00082 2.05719 A11 2.09267 -0.00001 0.00018 0.00009 0.00027 2.09294 A12 2.09030 -0.00021 0.00244 -0.00004 0.00237 2.09268 A13 1.73308 0.00095 -0.00260 0.00118 -0.00145 1.73163 A14 2.00394 0.00026 -0.00117 0.00265 0.00146 2.00541 A15 1.73303 -0.00063 0.00054 -0.00189 -0.00135 1.73168 A16 1.65573 -0.00046 -0.00100 -0.00528 -0.00625 1.64948 A17 1.74027 -0.00008 0.00039 -0.00268 -0.00227 1.73800 A18 1.75342 -0.00129 0.00163 -0.00369 -0.00207 1.75136 A19 2.02658 0.00242 0.01291 0.00960 0.02254 2.04912 A20 1.48801 -0.00024 -0.00194 -0.00204 -0.00395 1.48406 A21 1.57715 -0.00149 0.00489 -0.00636 -0.00149 1.57566 A22 2.00465 -0.00007 -0.00189 0.00145 -0.00067 2.00397 A23 2.09869 -0.00029 -0.00460 -0.00046 -0.00519 2.09350 A24 2.09735 0.00011 -0.00001 -0.00157 -0.00169 2.09566 A25 1.36803 -0.00198 -0.01087 -0.00865 -0.01955 1.34848 A26 2.06332 -0.00023 0.00225 -0.00161 0.00063 2.06395 A27 2.13186 0.00011 -0.00125 -0.00119 -0.00247 2.12939 A28 2.05699 0.00013 -0.00232 0.00288 0.00055 2.05754 A29 1.74142 0.00072 -0.00013 -0.00097 -0.00111 1.74032 A30 1.74379 -0.00088 -0.00268 -0.00441 -0.00708 1.73671 A31 1.64508 -0.00021 -0.00071 -0.00378 -0.00449 1.64059 A32 2.08874 0.00019 -0.00081 0.00298 0.00214 2.09088 A33 2.08915 -0.00013 0.00023 0.00041 0.00061 2.08975 A34 2.00495 0.00009 0.00229 0.00083 0.00307 2.00802 D1 2.91623 -0.00082 -0.00573 0.00357 -0.00214 2.91409 D2 -0.50875 -0.00072 -0.00654 0.00750 0.00097 -0.50778 D3 0.23695 0.00011 0.00792 0.00115 0.00903 0.24598 D4 3.09516 0.00021 0.00710 0.00507 0.01213 3.10729 D5 -1.60304 0.00002 -0.00125 -0.00202 -0.00323 -1.60626 D6 1.25518 0.00012 -0.00207 0.00190 -0.00012 1.25505 D7 -1.19095 0.00008 -0.00237 -0.00430 -0.00674 -1.19769 D8 1.66726 0.00018 -0.00318 -0.00037 -0.00364 1.66362 D9 1.05589 0.00015 0.00467 -0.00214 0.00260 1.05849 D10 -3.07404 -0.00018 0.00531 -0.00591 -0.00062 -3.07466 D11 -3.09147 -0.00001 0.00602 -0.00147 0.00461 -3.08686 D12 -0.93822 -0.00034 0.00667 -0.00524 0.00139 -0.93683 D13 -3.13032 -0.00011 -0.00125 0.00306 0.00181 -3.12851 D14 0.49203 -0.00027 -0.00431 -0.00398 -0.00831 0.48372 D15 -1.27265 -0.00026 -0.00222 0.00157 -0.00066 -1.27331 D16 -0.27127 -0.00002 -0.00172 0.00627 0.00455 -0.26673 D17 -2.93212 -0.00018 -0.00478 -0.00077 -0.00557 -2.93769 D18 1.58639 -0.00016 -0.00269 0.00478 0.00207 1.58847 D19 0.97163 -0.00018 0.00464 -0.00043 0.00421 0.97584 D20 3.11300 -0.00003 0.00288 0.00104 0.00392 3.11691 D21 -1.14246 -0.00014 0.00461 0.00027 0.00489 -1.13757 D22 3.11128 -0.00010 0.00422 -0.00055 0.00366 3.11494 D23 -1.03055 0.00005 0.00246 0.00092 0.00337 -1.02718 D24 0.99719 -0.00006 0.00419 0.00015 0.00434 1.00152 D25 -1.14463 -0.00004 0.00289 0.00067 0.00355 -1.14109 D26 0.99673 0.00011 0.00113 0.00213 0.00326 0.99998 D27 3.02446 0.00000 0.00286 0.00136 0.00423 3.02868 D28 0.28020 0.00026 -0.00693 0.00214 -0.00477 0.27543 D29 -1.41654 -0.00069 -0.01035 -0.00122 -0.01149 -1.42803 D30 2.14944 -0.00012 0.00627 0.00054 0.00677 2.15622 D31 -1.63690 0.00041 0.00414 0.00539 0.00955 -1.62736 D32 1.23390 0.00048 -0.00199 0.00617 0.00417 1.23807 D33 -1.23411 0.00064 0.00510 0.00507 0.01013 -1.22398 D34 1.63670 0.00071 -0.00104 0.00584 0.00475 1.64145 D35 2.93932 -0.00117 -0.01228 -0.00205 -0.01427 2.92505 D36 -0.47306 -0.00110 -0.01842 -0.00127 -0.01965 -0.49271 D37 0.24461 -0.00051 0.00571 -0.00094 0.00477 0.24938 D38 3.11541 -0.00045 -0.00043 -0.00016 -0.00061 3.11480 D39 -1.24871 -0.00056 -0.00260 -0.00340 -0.00600 -1.25471 D40 -3.12338 -0.00004 0.00101 0.00148 0.00249 -3.12088 D41 0.50813 -0.00040 -0.00347 -0.00835 -0.01183 0.49630 D42 1.62303 -0.00055 -0.00808 -0.00328 -0.01134 1.61169 D43 -0.25164 -0.00003 -0.00446 0.00159 -0.00285 -0.25449 D44 -2.90332 -0.00039 -0.00894 -0.00824 -0.01717 -2.92049 Item Value Threshold Converged? Maximum Force 0.001828 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.045315 0.001800 NO RMS Displacement 0.006424 0.001200 NO Predicted change in Energy=-8.187385D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.629235 -2.445223 0.620671 2 1 0 2.884478 -2.507204 1.661192 3 1 0 2.751116 -3.360011 0.070252 4 6 0 2.703431 -1.233995 -0.036212 5 1 0 2.651554 -1.237408 -1.111239 6 6 0 2.514536 -0.029625 0.616142 7 1 0 2.568614 0.891838 0.066322 8 1 0 2.742038 0.053975 1.661714 9 6 0 0.459055 -2.545038 0.967538 10 1 0 0.246192 -2.646929 -0.079525 11 1 0 0.409597 -3.459683 1.528849 12 6 0 0.252950 -1.335034 1.597796 13 1 0 0.277530 -1.310151 2.673253 14 6 0 0.338039 -0.131291 0.920332 15 1 0 0.189674 0.791355 1.450423 16 1 0 0.114106 -0.093839 -0.128296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073161 0.000000 3 H 1.074548 1.810016 0.000000 4 C 1.379881 2.129558 2.129214 0.000000 5 H 2.111593 3.058268 2.431312 1.076283 0.000000 6 C 2.418324 2.714292 3.383111 1.382662 2.112193 7 H 3.383335 3.767873 4.255766 2.132570 2.434588 8 H 2.709702 2.565136 3.766714 2.131504 3.060249 9 C 2.199992 2.522947 2.592846 2.786318 3.292151 10 H 2.491958 3.163885 2.608747 2.834833 2.972700 11 H 2.603980 2.655140 2.760462 3.558760 4.115208 12 C 2.798933 2.881482 3.560163 2.947040 3.619627 13 H 3.321446 3.041937 4.134752 3.637581 4.468071 14 C 3.270116 3.560644 4.119492 2.779570 3.271563 15 H 4.137075 4.264608 5.069487 3.554025 4.091313 16 H 3.523611 4.086754 4.202515 2.830731 2.951706 6 7 8 9 10 6 C 0.000000 7 H 1.074393 0.000000 8 H 1.073297 1.810350 0.000000 9 C 3.267382 4.132136 3.528280 0.000000 10 H 3.532650 4.235302 4.068911 1.073328 0.000000 11 H 4.126633 5.073074 4.219446 1.074286 1.809458 12 C 2.789715 3.559027 2.851138 1.379788 2.129441 13 H 3.297825 4.110221 2.992966 2.113614 3.060351 14 C 2.200001 2.598382 2.522534 2.417240 2.708613 15 H 2.602886 2.754122 2.665133 3.381903 3.763739 16 H 2.514036 2.652178 3.183082 2.707069 2.556970 11 12 13 14 15 11 H 0.000000 12 C 2.131532 0.000000 13 H 2.438769 1.076026 0.000000 14 C 3.384318 1.383906 2.113316 0.000000 15 H 4.257446 2.132429 2.432973 1.074377 0.000000 16 H 3.763290 2.130549 3.058562 1.072926 1.811528 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 1.082095 -1.204366 0.244183 2 1 0 0.930180 -1.290478 1.303042 3 1 0 1.367441 -2.116481 -0.247016 4 6 0 1.437594 0.010800 -0.304510 5 1 0 1.788702 0.023279 -1.321837 6 6 0 1.062402 1.213793 0.264520 7 1 0 1.349264 2.138990 -0.200284 8 1 0 0.887999 1.274243 1.321825 9 6 0 -1.063706 -1.215182 -0.240983 10 1 0 -0.875811 -1.294515 -1.294755 11 1 0 -1.350310 -2.133913 0.236389 12 6 0 -1.446458 -0.005541 0.301311 13 1 0 -1.822295 0.004597 1.309515 14 6 0 -1.073469 1.201941 -0.262659 15 1 0 -1.375558 2.123303 0.200070 16 1 0 -0.890360 1.262306 -1.318120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5579156 3.6604507 2.3266994 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 227.6273389478 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= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair and boat Transition states\chairTS_guess_frozencoordinate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000111 -0.000409 0.001714 Ang= 0.20 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) = -231.615101880 A.U. after 11 cycles NFock= 11 Conv=0.34D-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 -0.009703812 -0.001248964 0.002218555 2 1 -0.000886249 0.000384508 0.000108875 3 1 0.000073082 0.000043572 0.000170804 4 6 -0.000264732 0.001159014 -0.000118935 5 1 0.000230992 -0.000036358 0.000105908 6 6 -0.011770544 -0.000927382 0.001326499 7 1 -0.000275157 -0.000052428 -0.000002185 8 1 -0.000167276 -0.000349645 -0.000163456 9 6 0.010261203 -0.000630221 -0.003069712 10 1 -0.000696503 0.000347691 0.000501212 11 1 0.000271176 0.000038892 0.000145697 12 6 0.001169851 0.002027259 -0.000320338 13 1 0.000066599 -0.000344441 -0.000040293 14 6 0.011400337 -0.000649062 -0.000646339 15 1 0.000166435 0.000134612 -0.000256512 16 1 0.000124599 0.000102954 0.000040218 ------------------------------------------------------------------- Cartesian Forces: Max 0.011770544 RMS 0.003218629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011983305 RMS 0.001505319 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 3 4 5 6 DE= -1.13D-04 DEPred=-8.19D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 9.55D-02 DXNew= 1.4270D+00 2.8658D-01 Trust test= 1.39D+00 RLast= 9.55D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00969 0.01195 0.02284 0.02306 0.03141 Eigenvalues --- 0.03459 0.03766 0.04850 0.05088 0.05643 Eigenvalues --- 0.06139 0.06374 0.06860 0.07554 0.07758 Eigenvalues --- 0.08128 0.08304 0.09278 0.09685 0.11547 Eigenvalues --- 0.12626 0.13994 0.15370 0.15641 0.15872 Eigenvalues --- 0.21590 0.30133 0.33037 0.34546 0.36531 Eigenvalues --- 0.36563 0.36783 0.36935 0.36955 0.36992 Eigenvalues --- 0.37154 0.42547 0.44443 0.48104 0.52898 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.56250111D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.26853 -1.74364 0.47511 Iteration 1 RMS(Cart)= 0.00736093 RMS(Int)= 0.00005876 Iteration 2 RMS(Cart)= 0.00003905 RMS(Int)= 0.00004449 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004449 Iteration 1 RMS(Cart)= 0.00000397 RMS(Int)= 0.00000485 Iteration 2 RMS(Cart)= 0.00000198 RMS(Int)= 0.00000542 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000613 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02798 0.00042 0.00016 -0.00044 -0.00030 2.02768 R2 2.03060 0.00029 -0.00047 0.00032 -0.00015 2.03045 R3 2.60760 0.00068 0.00118 0.00256 0.00374 2.61134 R4 4.15738 -0.00589 0.00000 0.00000 0.00001 4.15740 R5 4.70912 -0.00192 0.02491 0.00522 0.03013 4.73925 R6 4.76768 -0.00260 -0.00849 -0.00393 -0.01243 4.75525 R7 4.92982 -0.00053 0.03896 0.01084 0.04972 4.97954 R8 2.03388 -0.00012 0.00040 -0.00080 -0.00040 2.03348 R9 2.61285 -0.00088 -0.00367 0.00016 -0.00352 2.60933 R10 2.03031 -0.00006 -0.00104 0.00086 -0.00018 2.03013 R11 2.02824 -0.00022 0.00047 -0.00134 -0.00087 2.02737 R12 4.15740 -0.01198 0.00000 0.00000 0.00000 4.15740 R13 2.02830 -0.00015 0.00049 -0.00082 -0.00031 2.02799 R14 2.03011 0.00003 0.00010 -0.00002 0.00008 2.03019 R15 2.60742 0.00068 0.00380 0.00008 0.00389 2.61131 R16 2.03339 -0.00005 0.00015 -0.00027 -0.00012 2.03327 R17 2.61520 -0.00139 -0.00580 0.00063 -0.00518 2.61003 R18 2.03028 -0.00003 -0.00036 0.00008 -0.00028 2.02999 R19 2.02754 -0.00006 0.00018 -0.00048 -0.00030 2.02724 A1 2.00480 0.00011 0.00036 0.00021 0.00064 2.00544 A2 2.09378 -0.00047 -0.00025 -0.00138 -0.00156 2.09222 A3 2.08887 0.00160 -0.00718 -0.00239 -0.00957 2.07931 A4 2.09131 -0.00011 -0.00039 0.00185 0.00149 2.09281 A5 1.72544 0.00063 0.00529 0.00041 0.00574 1.73118 A6 1.73952 -0.00093 -0.00029 0.00008 -0.00020 1.73932 A7 1.55951 -0.00106 -0.00076 -0.00129 -0.00204 1.55747 A8 2.06021 0.00013 -0.00123 0.00081 -0.00043 2.05978 A9 2.13252 -0.00022 -0.00181 0.00092 -0.00088 2.13163 A10 2.05719 0.00011 0.00405 -0.00164 0.00241 2.05960 A11 2.09294 0.00012 0.00015 0.00249 0.00264 2.09558 A12 2.09268 -0.00037 0.00048 -0.00223 -0.00175 2.09093 A13 1.73163 0.00093 0.00085 0.00235 0.00321 1.73484 A14 2.00541 0.00021 0.00307 -0.00087 0.00216 2.00757 A15 1.73168 -0.00064 -0.00227 -0.00016 -0.00243 1.72925 A16 1.64948 -0.00026 -0.00689 -0.00110 -0.00802 1.64146 A17 1.73800 -0.00013 -0.00328 -0.00147 -0.00481 1.73319 A18 1.75136 -0.00113 -0.00431 -0.00248 -0.00683 1.74453 A19 2.04912 0.00228 0.01522 0.00395 0.01917 2.06829 A20 1.48406 -0.00016 -0.00300 0.00022 -0.00284 1.48122 A21 1.57566 -0.00146 -0.00696 -0.00470 -0.01165 1.56401 A22 2.00397 -0.00008 0.00110 0.00055 0.00185 2.00582 A23 2.09350 -0.00020 -0.00183 -0.00071 -0.00240 2.09110 A24 2.09566 0.00002 -0.00213 0.00060 -0.00147 2.09418 A25 1.34848 -0.00182 -0.01354 -0.00446 -0.01793 1.33055 A26 2.06395 -0.00044 -0.00154 -0.00117 -0.00268 2.06126 A27 2.12939 0.00038 -0.00184 0.00146 -0.00036 2.12903 A28 2.05754 0.00010 0.00311 0.00006 0.00317 2.06071 A29 1.74032 0.00034 -0.00127 -0.00002 -0.00131 1.73901 A30 1.73671 -0.00055 -0.00620 -0.00024 -0.00642 1.73029 A31 1.64059 0.00009 -0.00496 0.00126 -0.00368 1.63691 A32 2.09088 0.00026 0.00356 0.00094 0.00448 2.09536 A33 2.08975 -0.00013 0.00054 0.00018 0.00068 2.09043 A34 2.00802 -0.00009 0.00152 -0.00160 -0.00014 2.00788 D1 2.91409 -0.00092 0.00323 0.00203 0.00522 2.91931 D2 -0.50778 -0.00085 0.00800 0.00219 0.01016 -0.49762 D3 0.24598 0.00019 0.00326 0.00037 0.00369 0.24967 D4 3.10729 0.00026 0.00803 0.00053 0.00863 3.11592 D5 -1.60626 0.00007 -0.00279 -0.00081 -0.00361 -1.60988 D6 1.25505 0.00014 0.00199 -0.00066 0.00132 1.25638 D7 -1.19769 0.00011 -0.00610 -0.00230 -0.00836 -1.20605 D8 1.66362 0.00018 -0.00132 -0.00215 -0.00342 1.66020 D9 1.05849 0.00013 -0.00153 -0.00540 -0.00703 1.05146 D10 -3.07466 -0.00026 -0.00630 -0.00604 -0.01229 -3.08696 D11 -3.08686 -0.00007 -0.00038 -0.00331 -0.00376 -3.09062 D12 -0.93683 -0.00046 -0.00514 -0.00395 -0.00903 -0.94585 D13 -3.12851 -0.00011 0.00359 0.00299 0.00657 -3.12193 D14 0.48372 -0.00007 -0.00607 0.00469 -0.00138 0.48233 D15 -1.27331 -0.00023 0.00146 0.00516 0.00663 -1.26668 D16 -0.26673 -0.00003 0.00755 0.00352 0.01108 -0.25565 D17 -2.93769 0.00001 -0.00212 0.00522 0.00312 -2.93457 D18 1.58847 -0.00016 0.00542 0.00569 0.01113 1.59960 D19 0.97584 -0.00033 0.00053 -0.00630 -0.00578 0.97006 D20 3.11691 -0.00012 0.00198 -0.00538 -0.00341 3.11350 D21 -1.13757 -0.00027 0.00142 -0.00678 -0.00536 -1.14293 D22 3.11494 -0.00011 0.00027 -0.00302 -0.00276 3.11218 D23 -1.02718 0.00010 0.00172 -0.00210 -0.00039 -1.02757 D24 1.00152 -0.00006 0.00116 -0.00350 -0.00234 0.99918 D25 -1.14109 -0.00006 0.00150 -0.00419 -0.00268 -1.14376 D26 0.99998 0.00015 0.00296 -0.00327 -0.00031 0.99967 D27 3.02868 -0.00001 0.00240 -0.00467 -0.00225 3.02643 D28 0.27543 0.00045 0.00113 0.00399 0.00523 0.28067 D29 -1.42803 -0.00053 -0.00385 0.00128 -0.00268 -1.43070 D30 2.15622 0.00007 0.00209 0.00010 0.00230 2.15852 D31 -1.62736 0.00045 0.00782 0.00304 0.01085 -1.61651 D32 1.23807 0.00061 0.00735 0.00447 0.01185 1.24991 D33 -1.22398 0.00058 0.00756 0.00233 0.00994 -1.21404 D34 1.64145 0.00074 0.00710 0.00377 0.01093 1.65238 D35 2.92505 -0.00111 -0.00538 0.00103 -0.00444 2.92061 D36 -0.49271 -0.00094 -0.00585 0.00246 -0.00345 -0.49616 D37 0.24938 -0.00045 0.00014 -0.00018 -0.00003 0.24935 D38 3.11480 -0.00029 -0.00033 0.00126 0.00096 3.11576 D39 -1.25471 -0.00048 -0.00491 -0.00006 -0.00498 -1.25969 D40 -3.12088 -0.00013 0.00212 -0.00009 0.00205 -3.11884 D41 0.49630 -0.00021 -0.01141 0.00147 -0.00995 0.48635 D42 1.61169 -0.00040 -0.00602 0.00118 -0.00487 1.60682 D43 -0.25449 -0.00005 0.00100 0.00115 0.00216 -0.25233 D44 -2.92049 -0.00013 -0.01253 0.00271 -0.00984 -2.93033 Item Value Threshold Converged? Maximum Force 0.001234 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.029272 0.001800 NO RMS Displacement 0.007364 0.001200 NO Predicted change in Energy=-3.745887D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.628550 -2.444585 0.624283 2 1 0 2.871490 -2.500004 1.667952 3 1 0 2.760472 -3.361395 0.079730 4 6 0 2.704558 -1.233484 -0.036775 5 1 0 2.661061 -1.240884 -1.111942 6 6 0 2.512892 -0.029550 0.611616 7 1 0 2.561713 0.891870 0.061413 8 1 0 2.735967 0.054126 1.657663 9 6 0 0.456840 -2.545431 0.961183 10 1 0 0.230702 -2.642244 -0.083411 11 1 0 0.410287 -3.461035 1.521261 12 6 0 0.257457 -1.335371 1.597969 13 1 0 0.291381 -1.316864 2.673237 14 6 0 0.337663 -0.132252 0.924401 15 1 0 0.197734 0.791508 1.454543 16 1 0 0.113377 -0.092669 -0.123910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073004 0.000000 3 H 1.074469 1.810185 0.000000 4 C 1.381861 2.130267 2.131832 0.000000 5 H 2.112919 3.058999 2.434447 1.076071 0.000000 6 C 2.417836 2.710642 3.383104 1.380798 2.111856 7 H 3.384260 3.765865 4.257946 2.132410 2.436241 8 H 2.706099 2.557744 3.762481 2.128390 3.058328 9 C 2.199999 2.516370 2.597976 2.787358 3.295190 10 H 2.507903 3.171950 2.635058 2.847235 2.988031 11 H 2.599699 2.646246 2.758861 3.557126 4.114463 12 C 2.792938 2.862593 3.560185 2.944669 3.623515 13 H 3.306407 3.011209 4.123445 3.629675 4.466400 14 C 3.268810 3.546744 4.124420 2.781863 3.282368 15 H 4.131645 4.246005 5.069945 3.550885 4.097003 16 H 3.523833 4.075932 4.211075 2.832538 2.964000 6 7 8 9 10 6 C 0.000000 7 H 1.074300 0.000000 8 H 1.072837 1.811130 0.000000 9 C 3.267905 4.129784 3.526642 0.000000 10 H 3.538025 4.236101 4.071622 1.073167 0.000000 11 H 4.125953 5.070263 4.217079 1.074330 1.810425 12 C 2.786583 3.554041 2.842056 1.381845 2.129712 13 H 3.292805 4.105428 2.981108 2.113737 3.059317 14 C 2.200000 2.596146 2.514811 2.416400 2.706878 15 H 2.597039 2.745775 2.650965 3.383149 3.762584 16 H 2.510508 2.645376 3.173883 2.703966 2.552595 11 12 13 14 15 11 H 0.000000 12 C 2.132531 0.000000 13 H 2.436936 1.075962 0.000000 14 C 3.382648 1.381166 2.112788 0.000000 15 H 4.258373 2.132545 2.437050 1.074226 0.000000 16 H 3.760403 2.128365 3.058492 1.072767 1.811187 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 1.074891 -1.208146 0.247862 2 1 0 0.910361 -1.286268 1.305295 3 1 0 1.363439 -2.124123 -0.234020 4 6 0 1.438668 0.005220 -0.304359 5 1 0 1.797427 0.011606 -1.318845 6 6 0 1.067436 1.209649 0.259681 7 1 0 1.353405 2.133730 -0.207671 8 1 0 0.889077 1.271366 1.315786 9 6 0 -1.068724 -1.210945 -0.247015 10 1 0 -0.894263 -1.285657 -1.303267 11 1 0 -1.356028 -2.129431 0.230505 12 6 0 -1.442562 0.000091 0.303560 13 1 0 -1.809801 0.005245 1.314897 14 6 0 -1.070557 1.205424 -0.258939 15 1 0 -1.360905 2.128874 0.206787 16 1 0 -0.887624 1.266906 -1.314204 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5590266 3.6637618 2.3288290 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 227.6882475867 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair and boat Transition states\chairTS_guess_frozencoordinate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000030 -0.000094 0.002022 Ang= 0.23 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) = -231.615170047 A.U. after 11 cycles NFock= 11 Conv=0.27D-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 -0.011188537 -0.000367573 0.001809268 2 1 -0.000296367 0.000267490 0.000054679 3 1 -0.000056422 0.000085302 0.000067518 4 6 0.000131002 -0.000272170 -0.000220545 5 1 0.000098804 -0.000016238 -0.000008711 6 6 -0.011092020 -0.000652987 0.001666687 7 1 -0.000019664 -0.000074667 -0.000008400 8 1 0.000052027 0.000016881 0.000053415 9 6 0.011149537 0.000433568 -0.002096918 10 1 -0.000067810 0.000152484 0.000199337 11 1 0.000026742 0.000029123 -0.000004502 12 6 0.000514989 -0.000050935 -0.000067641 13 1 0.000013882 -0.000039173 0.000018218 14 6 0.010937973 0.000397450 -0.001415256 15 1 -0.000050813 0.000012780 -0.000014392 16 1 -0.000153323 0.000078664 -0.000032757 ------------------------------------------------------------------- Cartesian Forces: Max 0.011188537 RMS 0.003247573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010807404 RMS 0.001401545 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 3 4 5 6 7 DE= -6.82D-05 DEPred=-3.75D-05 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 8.19D-02 DXNew= 1.4270D+00 2.4567D-01 Trust test= 1.82D+00 RLast= 8.19D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00841 0.01210 0.02265 0.02303 0.02610 Eigenvalues --- 0.03377 0.03848 0.04817 0.04996 0.05563 Eigenvalues --- 0.06240 0.06366 0.06721 0.07223 0.07807 Eigenvalues --- 0.08008 0.08325 0.09268 0.09632 0.11417 Eigenvalues --- 0.12475 0.14072 0.15356 0.15425 0.15938 Eigenvalues --- 0.20690 0.29946 0.33002 0.34416 0.36528 Eigenvalues --- 0.36559 0.36768 0.36927 0.36957 0.36990 Eigenvalues --- 0.37207 0.42639 0.44906 0.48289 0.52420 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-9.30923885D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.36024 -0.38941 -0.05997 0.08914 Iteration 1 RMS(Cart)= 0.00459263 RMS(Int)= 0.00002016 Iteration 2 RMS(Cart)= 0.00001384 RMS(Int)= 0.00001506 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001506 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02768 0.00054 -0.00038 0.00021 -0.00016 2.02753 R2 2.03045 0.00034 -0.00019 -0.00013 -0.00032 2.03014 R3 2.61134 -0.00015 0.00080 -0.00069 0.00012 2.61146 R4 4.15740 -0.00607 0.00001 0.00000 0.00000 4.15739 R5 4.73925 -0.00228 0.00455 0.00261 0.00718 4.74643 R6 4.75525 -0.00249 -0.00586 -0.00046 -0.00633 4.74892 R7 4.97954 -0.00089 0.00864 0.00609 0.01471 4.99425 R8 2.03348 0.00000 -0.00016 0.00009 -0.00007 2.03341 R9 2.60933 -0.00012 -0.00085 0.00045 -0.00040 2.60893 R10 2.03013 -0.00006 -0.00019 -0.00001 -0.00020 2.02994 R11 2.02737 0.00006 -0.00024 0.00031 0.00007 2.02744 R12 4.15740 -0.01081 0.00000 0.00000 0.00000 4.15740 R13 2.02799 0.00030 -0.00060 0.00003 -0.00058 2.02741 R14 2.03019 -0.00003 0.00000 -0.00008 -0.00008 2.03011 R15 2.61131 -0.00009 0.00097 -0.00087 0.00010 2.61141 R16 2.03327 0.00002 -0.00001 0.00005 0.00004 2.03331 R17 2.61003 -0.00032 -0.00183 0.00070 -0.00113 2.60890 R18 2.02999 0.00001 -0.00011 0.00010 -0.00001 2.02998 R19 2.02724 0.00007 -0.00005 0.00027 0.00022 2.02746 A1 2.00544 0.00007 0.00125 0.00009 0.00136 2.00680 A2 2.09222 -0.00046 -0.00069 -0.00042 -0.00111 2.09112 A3 2.07931 0.00183 -0.00350 -0.00034 -0.00385 2.07546 A4 2.09281 -0.00028 0.00073 0.00011 0.00086 2.09366 A5 1.73118 0.00069 0.00020 0.00047 0.00068 1.73186 A6 1.73932 -0.00069 -0.00001 0.00032 0.00029 1.73961 A7 1.55747 -0.00091 -0.00132 -0.00093 -0.00226 1.55520 A8 2.05978 0.00015 0.00002 0.00063 0.00065 2.06043 A9 2.13163 -0.00019 -0.00104 -0.00100 -0.00204 2.12959 A10 2.05960 0.00005 0.00141 0.00031 0.00172 2.06132 A11 2.09558 0.00005 0.00091 -0.00083 0.00009 2.09567 A12 2.09093 -0.00020 -0.00117 0.00079 -0.00038 2.09055 A13 1.73484 0.00061 0.00170 0.00113 0.00282 1.73766 A14 2.00757 0.00005 0.00096 -0.00070 0.00026 2.00783 A15 1.72925 -0.00045 -0.00094 0.00075 -0.00020 1.72905 A16 1.64146 0.00001 -0.00251 -0.00023 -0.00274 1.63872 A17 1.73319 -0.00007 -0.00174 -0.00041 -0.00218 1.73101 A18 1.74453 -0.00078 -0.00272 -0.00087 -0.00360 1.74093 A19 2.06829 0.00208 0.00374 0.00184 0.00554 2.07382 A20 1.48122 -0.00010 -0.00053 0.00079 0.00026 1.48147 A21 1.56401 -0.00112 -0.00510 -0.00225 -0.00735 1.55666 A22 2.00582 -0.00012 0.00105 0.00015 0.00127 2.00709 A23 2.09110 -0.00024 0.00018 -0.00047 -0.00023 2.09087 A24 2.09418 -0.00001 -0.00048 0.00026 -0.00020 2.09398 A25 1.33055 -0.00171 -0.00378 -0.00244 -0.00621 1.32434 A26 2.06126 -0.00005 -0.00142 0.00071 -0.00071 2.06056 A27 2.12903 0.00019 0.00019 -0.00032 -0.00014 2.12888 A28 2.06071 -0.00011 0.00158 -0.00048 0.00111 2.06182 A29 1.73901 0.00015 -0.00041 0.00015 -0.00029 1.73872 A30 1.73029 -0.00030 -0.00159 0.00064 -0.00094 1.72935 A31 1.63691 0.00029 -0.00106 0.00126 0.00022 1.63713 A32 2.09536 0.00013 0.00171 -0.00104 0.00068 2.09604 A33 2.09043 -0.00015 0.00018 0.00009 0.00027 2.09071 A34 2.00788 -0.00004 -0.00058 0.00007 -0.00052 2.00736 D1 2.91931 -0.00121 0.00306 0.00077 0.00382 2.92313 D2 -0.49762 -0.00115 0.00490 0.00057 0.00546 -0.49216 D3 0.24967 0.00036 -0.00047 0.00127 0.00081 0.25048 D4 3.11592 0.00042 0.00137 0.00107 0.00245 3.11837 D5 -1.60988 0.00007 -0.00096 0.00047 -0.00050 -1.61038 D6 1.25638 0.00013 0.00088 0.00027 0.00114 1.25751 D7 -1.20605 0.00022 -0.00235 -0.00043 -0.00277 -1.20882 D8 1.66020 0.00028 -0.00051 -0.00063 -0.00113 1.65907 D9 1.05146 0.00009 -0.00351 -0.00342 -0.00696 1.04450 D10 -3.08696 -0.00018 -0.00544 -0.00354 -0.00896 -3.09591 D11 -3.09062 -0.00020 -0.00266 -0.00307 -0.00576 -3.09638 D12 -0.94585 -0.00048 -0.00459 -0.00319 -0.00775 -0.95361 D13 -3.12193 -0.00024 0.00256 0.00044 0.00300 -3.11893 D14 0.48233 -0.00002 0.00058 0.00243 0.00301 0.48534 D15 -1.26668 -0.00036 0.00284 0.00179 0.00464 -1.26204 D16 -0.25565 -0.00016 0.00419 0.00029 0.00448 -0.25117 D17 -2.93457 0.00005 0.00222 0.00227 0.00449 -2.93008 D18 1.59960 -0.00028 0.00447 0.00164 0.00612 1.60572 D19 0.97006 -0.00022 -0.00311 -0.00199 -0.00510 0.96496 D20 3.11350 -0.00014 -0.00190 -0.00284 -0.00475 3.10875 D21 -1.14293 -0.00016 -0.00297 -0.00241 -0.00538 -1.14831 D22 3.11218 -0.00012 -0.00192 -0.00230 -0.00423 3.10795 D23 -1.02757 -0.00004 -0.00072 -0.00316 -0.00388 -1.03145 D24 0.99918 -0.00006 -0.00178 -0.00272 -0.00451 0.99467 D25 -1.14376 -0.00013 -0.00163 -0.00295 -0.00457 -1.14834 D26 0.99967 -0.00005 -0.00043 -0.00381 -0.00423 0.99545 D27 3.02643 -0.00007 -0.00149 -0.00337 -0.00486 3.02157 D28 0.28067 0.00047 0.00337 0.00247 0.00587 0.28653 D29 -1.43070 -0.00047 0.00138 0.00038 0.00172 -1.42898 D30 2.15852 0.00036 -0.00059 0.00045 -0.00015 2.15837 D31 -1.61651 0.00036 0.00283 0.00204 0.00487 -1.61163 D32 1.24991 0.00045 0.00453 0.00159 0.00613 1.25604 D33 -1.21404 0.00053 0.00229 0.00149 0.00378 -1.21026 D34 1.65238 0.00061 0.00400 0.00104 0.00503 1.65741 D35 2.92061 -0.00114 0.00120 0.00097 0.00215 2.92276 D36 -0.49616 -0.00106 0.00291 0.00052 0.00341 -0.49275 D37 0.24935 -0.00024 -0.00126 0.00107 -0.00019 0.24916 D38 3.11576 -0.00015 0.00045 0.00063 0.00107 3.11684 D39 -1.25969 -0.00047 -0.00111 0.00037 -0.00075 -1.26044 D40 -3.11884 -0.00024 0.00047 -0.00014 0.00033 -3.11850 D41 0.48635 -0.00007 -0.00257 0.00198 -0.00059 0.48576 D42 1.60682 -0.00037 0.00015 0.00010 0.00024 1.60705 D43 -0.25233 -0.00015 0.00173 -0.00041 0.00132 -0.25102 D44 -2.93033 0.00002 -0.00131 0.00171 0.00040 -2.92994 Item Value Threshold Converged? Maximum Force 0.000336 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.014287 0.001800 NO RMS Displacement 0.004595 0.001200 NO Predicted change in Energy=-8.199709D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.628244 -2.443488 0.627090 2 1 0 2.864042 -2.493173 1.672599 3 1 0 2.763655 -3.362403 0.087290 4 6 0 2.705716 -1.234608 -0.037981 5 1 0 2.666406 -1.245151 -1.113246 6 6 0 2.511970 -0.030023 0.608129 7 1 0 2.558823 0.890422 0.056328 8 1 0 2.735349 0.055647 1.653990 9 6 0 0.455542 -2.545141 0.957269 10 1 0 0.228071 -2.637818 -0.087096 11 1 0 0.409672 -3.462162 1.514996 12 6 0 0.259485 -1.336664 1.598197 13 1 0 0.296741 -1.322088 2.673434 14 6 0 0.337716 -0.132369 0.927733 15 1 0 0.200940 0.790477 1.460271 16 1 0 0.109774 -0.089720 -0.119789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072921 0.000000 3 H 1.074302 1.810757 0.000000 4 C 1.381923 2.129586 2.132266 0.000000 5 H 2.113347 3.059011 2.435877 1.076035 0.000000 6 C 2.416338 2.706318 3.382214 1.380587 2.112704 7 H 3.383126 3.762208 4.257867 2.132188 2.437242 8 H 2.704010 2.552135 3.760108 2.128004 3.058500 9 C 2.199996 2.513020 2.598493 2.787706 3.296199 10 H 2.511704 3.172663 2.642844 2.847830 2.989646 11 H 2.597717 2.643428 2.754911 3.556059 4.112863 12 C 2.789108 2.850748 3.557714 2.944748 3.626785 13 H 3.298631 2.994018 4.115421 3.628027 4.467681 14 C 3.267747 3.537024 4.126092 2.784772 3.290391 15 H 4.128501 4.233149 5.069418 3.552412 4.104302 16 H 3.527143 4.071269 4.218580 2.838376 2.976297 6 7 8 9 10 6 C 0.000000 7 H 1.074197 0.000000 8 H 1.072876 1.811225 0.000000 9 C 3.267509 4.127782 3.528037 0.000000 10 H 3.535552 4.231011 4.070943 1.072861 0.000000 11 H 4.125730 5.068683 4.219369 1.074286 1.810862 12 C 2.785900 3.553059 2.841047 1.381899 2.129366 13 H 3.292743 4.106270 2.980643 2.113362 3.058821 14 C 2.200001 2.595913 2.512259 2.415828 2.705397 15 H 2.596195 2.746026 2.645890 3.382926 3.761422 16 H 2.510772 2.643773 3.171919 2.703462 2.551052 11 12 13 14 15 11 H 0.000000 12 C 2.132421 0.000000 13 H 2.436113 1.075981 0.000000 14 C 3.381948 1.380568 2.112956 0.000000 15 H 4.258111 2.132412 2.438006 1.074221 0.000000 16 H 3.759764 2.128088 3.058722 1.072883 1.810980 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 1.071863 -1.208197 0.251087 2 1 0 0.899855 -1.279896 1.307700 3 1 0 1.360785 -2.126928 -0.224920 4 6 0 1.440083 0.002378 -0.304461 5 1 0 1.802936 0.004818 -1.317467 6 6 0 1.069146 1.208134 0.256413 7 1 0 1.355138 2.130919 -0.213240 8 1 0 0.890989 1.272218 1.312451 9 6 0 -1.070064 -1.209073 -0.251041 10 1 0 -0.896543 -1.279975 -1.307400 11 1 0 -1.357208 -2.128547 0.224571 12 6 0 -1.441060 0.000734 0.304271 13 1 0 -1.805644 0.002422 1.316601 14 6 0 -1.070318 1.206749 -0.256127 15 1 0 -1.357646 2.129548 0.212741 16 1 0 -0.890561 1.271066 -1.311887 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617208 3.6639233 2.3298703 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 227.7226426278 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair and boat Transition states\chairTS_guess_frozencoordinate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000034 0.000068 0.000618 Ang= 0.07 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) = -231.615181863 A.U. after 10 cycles NFock= 10 Conv=0.92D-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 -0.011400212 -0.000329064 0.001647677 2 1 -0.000031276 0.000100339 0.000007766 3 1 -0.000025243 -0.000018904 0.000057899 4 6 0.000069294 -0.000490686 -0.000069034 5 1 0.000009296 0.000030583 0.000016043 6 6 -0.011008585 -0.000377547 0.001760599 7 1 0.000069575 0.000019371 -0.000007846 8 1 0.000062575 0.000058038 -0.000010753 9 6 0.011428347 0.000610967 -0.001647782 10 1 -0.000031407 0.000049742 -0.000025832 11 1 -0.000062243 -0.000020854 -0.000061822 12 6 0.000142893 -0.000524397 0.000042792 13 1 0.000012416 0.000065566 0.000005335 14 6 0.010956149 0.000828236 -0.001782240 15 1 -0.000071005 -0.000017801 0.000036484 16 1 -0.000120576 0.000016411 0.000030715 ------------------------------------------------------------------- Cartesian Forces: Max 0.011428347 RMS 0.003276909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010705022 RMS 0.001392020 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 3 4 5 6 7 8 DE= -1.18D-05 DEPred=-8.20D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-02 DXNew= 1.4270D+00 1.0635D-01 Trust test= 1.44D+00 RLast= 3.54D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00688 0.01070 0.02205 0.02290 0.02387 Eigenvalues --- 0.03381 0.04000 0.04834 0.04950 0.05571 Eigenvalues --- 0.06196 0.06378 0.06688 0.07346 0.07786 Eigenvalues --- 0.08091 0.08338 0.09275 0.09589 0.11255 Eigenvalues --- 0.12356 0.14176 0.15294 0.15619 0.15938 Eigenvalues --- 0.19747 0.30062 0.32866 0.34371 0.36527 Eigenvalues --- 0.36562 0.36777 0.36932 0.36960 0.36992 Eigenvalues --- 0.37342 0.42587 0.46325 0.48823 0.54019 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-6.81542501D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.94093 -1.07609 -0.12144 0.40963 -0.15303 Iteration 1 RMS(Cart)= 0.00306984 RMS(Int)= 0.00001883 Iteration 2 RMS(Cart)= 0.00000574 RMS(Int)= 0.00001794 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001794 Iteration 1 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000311 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000348 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02753 0.00055 0.00001 -0.00010 -0.00009 2.02744 R2 2.03014 0.00044 -0.00010 0.00003 -0.00007 2.03007 R3 2.61146 -0.00006 -0.00034 -0.00054 -0.00088 2.61058 R4 4.15739 -0.00608 -0.00001 0.00000 -0.00001 4.15738 R5 4.74643 -0.00232 0.00091 0.00044 0.00135 4.74778 R6 4.74892 -0.00237 -0.00166 -0.00015 -0.00179 4.74713 R7 4.99425 -0.00094 0.00401 0.00049 0.00454 4.99879 R8 2.03341 -0.00002 -0.00009 -0.00001 -0.00010 2.03331 R9 2.60893 0.00015 0.00065 0.00044 0.00109 2.61002 R10 2.02994 0.00002 0.00013 -0.00003 0.00010 2.03004 R11 2.02744 0.00001 0.00004 -0.00001 0.00003 2.02747 R12 4.15740 -0.01071 0.00000 0.00000 0.00000 4.15740 R13 2.02741 0.00053 -0.00033 0.00027 -0.00006 2.02735 R14 2.03011 -0.00001 -0.00009 0.00004 -0.00006 2.03005 R15 2.61141 -0.00006 -0.00101 0.00020 -0.00081 2.61060 R16 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R17 2.60890 0.00013 0.00086 0.00019 0.00106 2.60995 R18 2.02998 0.00001 0.00011 -0.00004 0.00007 2.03005 R19 2.02746 0.00000 0.00018 -0.00016 0.00002 2.02748 A1 2.00680 -0.00008 0.00053 -0.00010 0.00041 2.00720 A2 2.09112 -0.00039 -0.00070 -0.00006 -0.00078 2.09034 A3 2.07546 0.00194 -0.00075 0.00002 -0.00076 2.07470 A4 2.09366 -0.00022 0.00058 0.00054 0.00110 2.09477 A5 1.73186 0.00073 -0.00021 -0.00036 -0.00059 1.73128 A6 1.73961 -0.00074 0.00032 -0.00044 -0.00013 1.73949 A7 1.55520 -0.00094 -0.00136 -0.00070 -0.00206 1.55314 A8 2.06043 0.00007 0.00083 -0.00023 0.00061 2.06104 A9 2.12959 0.00009 -0.00100 0.00033 -0.00067 2.12892 A10 2.06132 -0.00014 0.00011 -0.00001 0.00010 2.06142 A11 2.09567 0.00010 -0.00028 -0.00015 -0.00044 2.09524 A12 2.09055 -0.00019 0.00008 -0.00010 -0.00002 2.09053 A13 1.73766 0.00043 0.00173 -0.00021 0.00151 1.73917 A14 2.00783 0.00000 -0.00081 0.00008 -0.00072 2.00711 A15 1.72905 -0.00037 0.00067 0.00058 0.00125 1.73030 A16 1.63872 0.00013 -0.00023 0.00002 -0.00019 1.63852 A17 1.73101 -0.00003 -0.00069 0.00007 -0.00059 1.73042 A18 1.74093 -0.00067 -0.00139 -0.00039 -0.00177 1.73916 A19 2.07382 0.00199 0.00114 0.00023 0.00137 2.07519 A20 1.48147 -0.00010 0.00099 0.00046 0.00148 1.48296 A21 1.55666 -0.00092 -0.00332 -0.00068 -0.00401 1.55266 A22 2.00709 -0.00019 0.00049 -0.00026 0.00014 2.00723 A23 2.09087 -0.00028 -0.00010 -0.00004 -0.00020 2.09067 A24 2.09398 0.00007 0.00044 0.00037 0.00078 2.09476 A25 1.32434 -0.00165 -0.00203 -0.00054 -0.00259 1.32175 A26 2.06056 0.00010 0.00029 0.00018 0.00046 2.06102 A27 2.12888 0.00011 0.00013 0.00011 0.00024 2.12912 A28 2.06182 -0.00019 -0.00030 -0.00026 -0.00057 2.06125 A29 1.73872 0.00020 0.00015 -0.00015 0.00000 1.73872 A30 1.72935 -0.00031 0.00091 0.00014 0.00105 1.73040 A31 1.63713 0.00028 0.00162 0.00008 0.00169 1.63882 A32 2.09604 0.00011 -0.00079 0.00003 -0.00075 2.09529 A33 2.09071 -0.00019 0.00009 -0.00024 -0.00014 2.09056 A34 2.00736 0.00000 -0.00050 0.00018 -0.00029 2.00706 D1 2.92313 -0.00128 0.00152 0.00079 0.00233 2.92546 D2 -0.49216 -0.00121 0.00133 0.00118 0.00252 -0.48964 D3 0.25048 0.00039 0.00058 -0.00009 0.00047 0.25095 D4 3.11837 0.00045 0.00039 0.00030 0.00066 3.11903 D5 -1.61038 0.00007 0.00043 0.00044 0.00087 -1.60950 D6 1.25751 0.00014 0.00024 0.00083 0.00106 1.25858 D7 -1.20882 0.00029 -0.00054 0.00032 -0.00024 -1.20907 D8 1.65907 0.00035 -0.00073 0.00070 -0.00005 1.65902 D9 1.04450 0.00007 -0.00471 -0.00129 -0.00597 1.03852 D10 -3.09591 -0.00007 -0.00483 -0.00100 -0.00586 -3.10177 D11 -3.09638 -0.00016 -0.00409 -0.00097 -0.00502 -3.10140 D12 -0.95361 -0.00030 -0.00421 -0.00068 -0.00491 -0.95852 D13 -3.11893 -0.00029 0.00105 -0.00079 0.00027 -3.11866 D14 0.48534 -0.00006 0.00371 -0.00041 0.00331 0.48865 D15 -1.26204 -0.00043 0.00289 -0.00028 0.00261 -1.25943 D16 -0.25117 -0.00020 0.00098 -0.00044 0.00053 -0.25064 D17 -2.93008 0.00003 0.00364 -0.00006 0.00357 -2.92651 D18 1.60572 -0.00033 0.00282 0.00007 0.00288 1.60859 D19 0.96496 -0.00025 -0.00355 -0.00076 -0.00431 0.96065 D20 3.10875 -0.00017 -0.00406 -0.00073 -0.00479 3.10396 D21 -1.14831 -0.00015 -0.00406 -0.00051 -0.00457 -1.15288 D22 3.10795 -0.00013 -0.00313 -0.00081 -0.00394 3.10401 D23 -1.03145 -0.00005 -0.00364 -0.00078 -0.00441 -1.03587 D24 0.99467 -0.00004 -0.00364 -0.00056 -0.00420 0.99048 D25 -1.14834 -0.00016 -0.00389 -0.00063 -0.00452 -1.15286 D26 0.99545 -0.00008 -0.00439 -0.00060 -0.00500 0.99045 D27 3.02157 -0.00006 -0.00440 -0.00037 -0.00478 3.01679 D28 0.28653 0.00039 0.00372 0.00073 0.00442 0.29095 D29 -1.42898 -0.00047 0.00148 0.00018 0.00169 -1.42729 D30 2.15837 0.00044 -0.00010 -0.00006 -0.00020 2.15817 D31 -1.61163 0.00030 0.00205 0.00063 0.00268 -1.60895 D32 1.25604 0.00035 0.00243 0.00072 0.00314 1.25918 D33 -1.21026 0.00050 0.00131 0.00047 0.00177 -1.20849 D34 1.65741 0.00055 0.00169 0.00056 0.00223 1.65964 D35 2.92276 -0.00117 0.00219 0.00067 0.00289 2.92565 D36 -0.49275 -0.00112 0.00257 0.00075 0.00335 -0.48940 D37 0.24916 -0.00015 0.00051 0.00059 0.00109 0.25025 D38 3.11684 -0.00010 0.00089 0.00067 0.00154 3.11838 D39 -1.26044 -0.00048 0.00064 -0.00018 0.00047 -1.25997 D40 -3.11850 -0.00027 -0.00027 -0.00026 -0.00054 -3.11904 D41 0.48576 -0.00008 0.00267 -0.00024 0.00244 0.48820 D42 1.60705 -0.00038 0.00109 -0.00003 0.00108 1.60813 D43 -0.25102 -0.00018 0.00019 -0.00011 0.00007 -0.25094 D44 -2.92994 0.00002 0.00313 -0.00008 0.00305 -2.92689 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.010110 0.001800 NO RMS Displacement 0.003070 0.001200 NO Predicted change in Energy=-1.417497D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.628303 -2.443008 0.629093 2 1 0 2.860840 -2.489061 1.675450 3 1 0 2.764878 -3.363665 0.092640 4 6 0 2.706329 -1.236017 -0.038373 5 1 0 2.668459 -1.248338 -1.113615 6 6 0 2.511475 -0.029958 0.605887 7 1 0 2.558524 0.889413 0.052212 8 1 0 2.736588 0.058246 1.651180 9 6 0 0.454970 -2.545075 0.954929 10 1 0 0.228612 -2.634730 -0.089907 11 1 0 0.408496 -3.463590 1.510080 12 6 0 0.260389 -1.338082 1.598178 13 1 0 0.298910 -1.325061 2.673403 14 6 0 0.337839 -0.131946 0.929784 15 1 0 0.201573 0.789437 1.465052 16 1 0 0.105960 -0.086827 -0.116781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072873 0.000000 3 H 1.074264 1.810919 0.000000 4 C 1.381458 2.128657 2.132482 0.000000 5 H 2.113263 3.058641 2.436998 1.075979 0.000000 6 C 2.415988 2.704295 3.382490 1.381165 2.113239 7 H 3.382705 3.760371 4.258273 2.132488 2.437461 8 H 2.704193 2.550452 3.760229 2.128526 3.058741 9 C 2.199992 2.512071 2.597943 2.787274 3.295441 10 H 2.512417 3.172748 2.645244 2.845723 2.987125 11 H 2.597166 2.644059 2.751664 3.555253 4.110785 12 C 2.786934 2.844832 3.555572 2.944713 3.627764 13 H 3.294704 2.985681 4.110625 3.627302 4.467902 14 C 3.267668 3.532357 4.127389 2.786763 3.294480 15 H 4.127535 4.226644 5.069743 3.554793 4.109449 16 H 3.531308 4.070895 4.225088 2.844065 2.984826 6 7 8 9 10 6 C 0.000000 7 H 1.074250 0.000000 8 H 1.072891 1.810869 0.000000 9 C 3.267546 4.127414 3.530981 0.000000 10 H 3.532766 4.227088 4.071051 1.072827 0.000000 11 H 4.126732 5.069185 4.224128 1.074255 1.810891 12 C 2.786255 3.554317 2.843256 1.381471 2.128835 13 H 3.293533 4.108575 2.983413 2.113277 3.058767 14 C 2.200001 2.597065 2.512088 2.416101 2.704742 15 H 2.597157 2.749787 2.644917 3.382810 3.760791 16 H 2.512367 2.645123 3.172844 2.704321 2.550996 11 12 13 14 15 11 H 0.000000 12 C 2.132483 0.000000 13 H 2.436931 1.075994 0.000000 14 C 3.382542 1.381128 2.113113 0.000000 15 H 4.258296 2.132491 2.437352 1.074256 0.000000 16 H 3.760417 2.128514 3.058689 1.072894 1.810849 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 1.070866 -1.207735 0.253137 2 1 0 0.895660 -1.275548 1.309432 3 1 0 1.359369 -2.128386 -0.219315 4 6 0 1.440644 0.000840 -0.304572 5 1 0 1.804745 0.001290 -1.317074 6 6 0 1.069666 1.208253 0.254128 7 1 0 1.356668 2.129886 -0.217290 8 1 0 0.893452 1.274903 1.310349 9 6 0 -1.070053 -1.208568 -0.253254 10 1 0 -0.895222 -1.276613 -1.309550 11 1 0 -1.357036 -2.129389 0.219772 12 6 0 -1.440363 -0.000226 0.304635 13 1 0 -1.803826 -0.000008 1.317383 14 6 0 -1.070810 1.207532 -0.254171 15 1 0 -1.358557 2.128905 0.217315 16 1 0 -0.894955 1.274383 -1.310442 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616979 3.6638097 2.3299117 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 227.7198442322 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair and boat Transition states\chairTS_guess_frozencoordinate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000029 -0.000023 0.000097 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) = -231.615185221 A.U. after 10 cycles NFock= 10 Conv=0.34D-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 -0.011185322 -0.000447244 0.001665137 2 1 0.000019761 -0.000004058 0.000020722 3 1 -0.000005622 -0.000005345 0.000019555 4 6 -0.000035249 -0.000122616 0.000002774 5 1 -0.000021748 0.000021473 -0.000008260 6 6 -0.011119073 -0.000451283 0.001684755 7 1 0.000035503 -0.000006107 -0.000011608 8 1 0.000021851 -0.000005201 0.000001520 9 6 0.011273795 0.000608975 -0.001608525 10 1 -0.000029161 0.000016168 -0.000050835 11 1 -0.000043194 -0.000005923 -0.000015804 12 6 -0.000018797 -0.000158608 0.000013003 13 1 0.000013929 0.000008320 0.000000687 14 6 0.011128397 0.000580862 -0.001724111 15 1 -0.000018343 -0.000017215 0.000016418 16 1 -0.000016728 -0.000012198 -0.000005430 ------------------------------------------------------------------- Cartesian Forces: Max 0.011273795 RMS 0.003266055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010945681 RMS 0.001403296 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 3 4 5 6 7 8 9 DE= -3.36D-06 DEPred=-1.42D-06 R= 2.37D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 1.4270D+00 6.8538D-02 Trust test= 2.37D+00 RLast= 2.28D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00609 0.00987 0.02201 0.02291 0.02416 Eigenvalues --- 0.03400 0.03806 0.04795 0.04970 0.05548 Eigenvalues --- 0.05694 0.06367 0.06794 0.07344 0.07614 Eigenvalues --- 0.08043 0.08306 0.09298 0.09591 0.11191 Eigenvalues --- 0.12283 0.14240 0.15290 0.15395 0.16041 Eigenvalues --- 0.20710 0.30126 0.32898 0.34366 0.36530 Eigenvalues --- 0.36564 0.36775 0.36934 0.36949 0.36991 Eigenvalues --- 0.37379 0.40821 0.42758 0.48429 0.53500 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.12891056D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22371 -0.22041 -0.04909 0.07636 -0.03058 Iteration 1 RMS(Cart)= 0.00055926 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000130 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02744 0.00055 0.00003 0.00004 0.00006 2.02750 R2 2.03007 0.00045 0.00000 -0.00001 -0.00002 2.03005 R3 2.61058 0.00010 -0.00028 0.00000 -0.00028 2.61030 R4 4.15738 -0.00600 0.00000 0.00000 0.00000 4.15738 R5 4.74778 -0.00230 0.00020 0.00008 0.00028 4.74806 R6 4.74713 -0.00229 0.00012 0.00011 0.00023 4.74736 R7 4.99879 -0.00091 0.00068 -0.00005 0.00063 4.99942 R8 2.03331 0.00001 0.00000 0.00001 0.00002 2.03333 R9 2.61002 -0.00007 0.00028 -0.00004 0.00024 2.61026 R10 2.03004 0.00000 0.00002 0.00000 0.00002 2.03006 R11 2.02747 0.00001 0.00005 -0.00002 0.00002 2.02749 R12 4.15740 -0.01095 0.00000 0.00000 0.00000 4.15740 R13 2.02735 0.00055 0.00006 0.00005 0.00011 2.02746 R14 2.03005 0.00000 -0.00001 0.00000 -0.00001 2.03004 R15 2.61060 0.00000 -0.00023 -0.00016 -0.00039 2.61022 R16 2.03333 0.00000 0.00001 0.00000 0.00001 2.03334 R17 2.60995 -0.00009 0.00034 -0.00002 0.00032 2.61027 R18 2.03005 0.00000 0.00002 -0.00002 0.00000 2.03004 R19 2.02748 0.00001 0.00002 0.00001 0.00003 2.02750 A1 2.00720 -0.00014 -0.00004 -0.00004 -0.00008 2.00712 A2 2.09034 -0.00030 -0.00010 0.00015 0.00006 2.09039 A3 2.07470 0.00193 0.00011 0.00007 0.00018 2.07488 A4 2.09477 -0.00021 0.00015 0.00003 0.00018 2.09495 A5 1.73128 0.00076 -0.00006 -0.00019 -0.00026 1.73102 A6 1.73949 -0.00084 -0.00003 -0.00018 -0.00021 1.73928 A7 1.55314 -0.00100 -0.00032 -0.00032 -0.00064 1.55250 A8 2.06104 0.00003 0.00011 0.00014 0.00025 2.06128 A9 2.12892 0.00015 -0.00007 -0.00002 -0.00009 2.12883 A10 2.06142 -0.00017 -0.00006 -0.00011 -0.00017 2.06125 A11 2.09524 0.00008 -0.00021 -0.00001 -0.00022 2.09501 A12 2.09053 -0.00018 0.00015 -0.00024 -0.00009 2.09044 A13 1.73917 0.00042 0.00016 -0.00017 -0.00001 1.73916 A14 2.00711 0.00003 -0.00021 0.00016 -0.00006 2.00705 A15 1.73030 -0.00039 0.00035 0.00020 0.00055 1.73084 A16 1.63852 0.00011 0.00012 0.00020 0.00032 1.63885 A17 1.73042 -0.00002 0.00001 0.00013 0.00014 1.73056 A18 1.73916 -0.00065 -0.00016 -0.00004 -0.00019 1.73897 A19 2.07519 0.00193 0.00013 0.00005 0.00018 2.07537 A20 1.48296 -0.00012 0.00034 0.00020 0.00054 1.48350 A21 1.55266 -0.00086 -0.00043 -0.00011 -0.00054 1.55212 A22 2.00723 -0.00019 -0.00007 0.00001 -0.00006 2.00718 A23 2.09067 -0.00027 -0.00009 -0.00007 -0.00017 2.09050 A24 2.09476 0.00007 0.00019 0.00000 0.00019 2.09496 A25 1.32175 -0.00160 -0.00038 -0.00015 -0.00052 1.32123 A26 2.06102 0.00009 0.00024 -0.00005 0.00020 2.06122 A27 2.12912 0.00003 -0.00001 -0.00016 -0.00017 2.12895 A28 2.06125 -0.00011 -0.00025 0.00020 -0.00006 2.06119 A29 1.73872 0.00033 0.00003 0.00010 0.00013 1.73885 A30 1.73040 -0.00038 0.00031 0.00006 0.00037 1.73077 A31 1.63882 0.00016 0.00041 -0.00001 0.00040 1.63922 A32 2.09529 0.00009 -0.00031 -0.00002 -0.00033 2.09496 A33 2.09056 -0.00017 -0.00004 -0.00008 -0.00013 2.09043 A34 2.00706 0.00003 0.00003 0.00004 0.00007 2.00713 D1 2.92546 -0.00125 0.00023 0.00035 0.00058 2.92604 D2 -0.48964 -0.00119 0.00015 0.00036 0.00051 -0.48913 D3 0.25095 0.00037 0.00022 0.00001 0.00023 0.25117 D4 3.11903 0.00042 0.00013 0.00002 0.00015 3.11918 D5 -1.60950 0.00007 0.00026 0.00035 0.00061 -1.60890 D6 1.25858 0.00013 0.00018 0.00036 0.00053 1.25911 D7 -1.20907 0.00030 0.00011 0.00028 0.00039 -1.20868 D8 1.65902 0.00036 0.00003 0.00028 0.00031 1.65933 D9 1.03852 0.00012 -0.00096 -0.00029 -0.00124 1.03728 D10 -3.10177 -0.00001 -0.00080 -0.00025 -0.00105 -3.10282 D11 -3.10140 -0.00012 -0.00083 -0.00036 -0.00119 -3.10259 D12 -0.95852 -0.00025 -0.00067 -0.00033 -0.00100 -0.95951 D13 -3.11866 -0.00026 -0.00018 -0.00029 -0.00047 -3.11913 D14 0.48865 -0.00009 0.00056 -0.00010 0.00046 0.48911 D15 -1.25943 -0.00043 0.00028 -0.00017 0.00011 -1.25933 D16 -0.25064 -0.00018 -0.00023 -0.00025 -0.00048 -0.25112 D17 -2.92651 0.00000 0.00050 -0.00006 0.00044 -2.92606 D18 1.60859 -0.00034 0.00022 -0.00012 0.00009 1.60869 D19 0.96065 -0.00021 -0.00059 -0.00005 -0.00063 0.96002 D20 3.10396 -0.00013 -0.00081 -0.00002 -0.00083 3.10313 D21 -1.15288 -0.00013 -0.00064 0.00002 -0.00062 -1.15350 D22 3.10401 -0.00012 -0.00066 -0.00005 -0.00071 3.10330 D23 -1.03587 -0.00005 -0.00088 -0.00003 -0.00091 -1.03677 D24 0.99048 -0.00004 -0.00071 0.00002 -0.00069 0.98978 D25 -1.15286 -0.00012 -0.00080 0.00018 -0.00061 -1.15347 D26 0.99045 -0.00005 -0.00102 0.00020 -0.00081 0.98963 D27 3.01679 -0.00004 -0.00085 0.00025 -0.00060 3.01619 D28 0.29095 0.00032 0.00062 0.00023 0.00086 0.29180 D29 -1.42729 -0.00048 0.00015 -0.00005 0.00010 -1.42719 D30 2.15817 0.00042 0.00006 0.00007 0.00013 2.15830 D31 -1.60895 0.00027 0.00041 0.00016 0.00057 -1.60838 D32 1.25918 0.00030 0.00031 0.00014 0.00044 1.25962 D33 -1.20849 0.00049 0.00026 0.00013 0.00039 -1.20810 D34 1.65964 0.00052 0.00016 0.00010 0.00026 1.65990 D35 2.92565 -0.00117 0.00042 0.00016 0.00059 2.92624 D36 -0.48940 -0.00114 0.00032 0.00014 0.00046 -0.48894 D37 0.25025 -0.00016 0.00039 0.00029 0.00068 0.25093 D38 3.11838 -0.00013 0.00029 0.00027 0.00056 3.11894 D39 -1.25997 -0.00045 0.00015 -0.00002 0.00013 -1.25984 D40 -3.11904 -0.00024 -0.00014 -0.00015 -0.00029 -3.11932 D41 0.48820 -0.00010 0.00064 0.00001 0.00065 0.48885 D42 1.60813 -0.00039 0.00012 -0.00008 0.00004 1.60817 D43 -0.25094 -0.00017 -0.00017 -0.00021 -0.00038 -0.25132 D44 -2.92689 -0.00004 0.00061 -0.00005 0.00055 -2.92633 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001953 0.001800 NO RMS Displacement 0.000559 0.001200 YES Predicted change in Energy=-1.526523D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.628401 -2.442833 0.629552 2 1 0 2.860644 -2.488401 1.676028 3 1 0 2.765028 -3.363807 0.093674 4 6 0 2.706279 -1.236259 -0.038376 5 1 0 2.668192 -1.248776 -1.113618 6 6 0 2.511456 -0.029876 0.605556 7 1 0 2.558845 0.889218 0.051429 8 1 0 2.737161 0.058722 1.650701 9 6 0 0.454944 -2.544970 0.954550 10 1 0 0.228804 -2.633911 -0.090454 11 1 0 0.408059 -3.463847 1.509060 12 6 0 0.260474 -1.338418 1.598220 13 1 0 0.299200 -1.325609 2.673444 14 6 0 0.337911 -0.131973 0.930033 15 1 0 0.201430 0.789088 1.465794 16 1 0 0.105318 -0.086611 -0.116379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072905 0.000000 3 H 1.074256 1.810890 0.000000 4 C 1.381309 2.128584 2.132452 0.000000 5 H 2.113291 3.058731 2.437271 1.075989 0.000000 6 C 2.415909 2.704106 3.382517 1.381290 2.113254 7 H 3.382548 3.760148 4.258230 2.132476 2.437275 8 H 2.704136 2.550240 3.760162 2.128594 3.058720 9 C 2.199993 2.512195 2.597709 2.786958 3.294830 10 H 2.512566 3.173045 2.645579 2.845000 2.985981 11 H 2.597290 2.644720 2.751114 3.555069 4.110131 12 C 2.786598 2.844187 3.555088 2.944630 3.627563 13 H 3.294064 2.984614 4.109717 3.627117 4.467647 14 C 3.267523 3.531776 4.127366 2.786831 3.294536 15 H 4.127324 4.225820 5.069644 3.555113 4.109887 16 H 3.531875 4.071011 4.225895 2.844779 2.985538 6 7 8 9 10 6 C 0.000000 7 H 1.074261 0.000000 8 H 1.072903 1.810854 0.000000 9 C 3.267527 4.127429 3.531621 0.000000 10 H 3.532128 4.226306 4.071087 1.072886 0.000000 11 H 4.127075 5.069491 4.225312 1.074250 1.810903 12 C 2.786501 3.554917 2.844070 1.381266 2.128597 13 H 3.293807 4.109309 2.984297 2.113218 3.058715 14 C 2.200001 2.597561 2.512394 2.415958 2.704254 15 H 2.597486 2.750975 2.645290 3.382541 3.760263 16 H 2.512749 2.645788 3.173371 2.704192 2.550422 11 12 13 14 15 11 H 0.000000 12 C 2.132411 0.000000 13 H 2.437150 1.075997 0.000000 14 C 3.382540 1.381297 2.113232 0.000000 15 H 4.258171 2.132441 2.437196 1.074253 0.000000 16 H 3.760242 2.128601 3.058728 1.072909 1.810899 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 1.070340 -1.207952 0.253495 2 1 0 0.894880 -1.275229 1.309815 3 1 0 1.358288 -2.129026 -0.218454 4 6 0 1.440556 0.000093 -0.304701 5 1 0 1.804384 0.000246 -1.317313 6 6 0 1.070233 1.207956 0.253770 7 1 0 1.358025 2.129204 -0.217944 8 1 0 0.894731 1.275011 1.310096 9 6 0 -1.070417 -1.208021 -0.253584 10 1 0 -0.895386 -1.275399 -1.309950 11 1 0 -1.357875 -2.129080 0.218678 12 6 0 -1.440309 -0.000003 0.304779 13 1 0 -1.803525 0.000104 1.317618 14 6 0 -1.070410 1.207937 -0.253824 15 1 0 -1.358176 2.129091 0.218072 16 1 0 -0.895306 1.275023 -1.310220 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619204 3.6638005 2.3300468 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 227.7220084116 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: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair and boat Transition states\chairTS_guess_frozencoordinate.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 -0.000028 0.000183 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) = -231.615185429 A.U. after 9 cycles NFock= 9 Conv=0.24D-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 -0.011126717 -0.000523584 0.001674351 2 1 0.000009717 0.000003140 -0.000002462 3 1 -0.000005120 -0.000004605 0.000004589 4 6 -0.000032308 -0.000018813 0.000001836 5 1 -0.000011800 -0.000003182 0.000001113 6 6 -0.011155015 -0.000483123 0.001673867 7 1 0.000004082 -0.000003192 -0.000000890 8 1 0.000003300 -0.000008242 0.000001165 9 6 0.011179088 0.000502828 -0.001672711 10 1 -0.000005982 0.000006209 -0.000013442 11 1 -0.000016804 -0.000006015 -0.000005503 12 6 -0.000012446 0.000013498 0.000014151 13 1 0.000004135 -0.000000053 -0.000003415 14 6 0.011160373 0.000527280 -0.001669403 15 1 -0.000000896 0.000003518 -0.000003049 16 1 0.000006392 -0.000005664 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.011179088 RMS 0.003259588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011017431 RMS 0.001406890 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 3 4 5 6 7 8 9 10 DE= -2.08D-07 DEPred=-1.53D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 4.43D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00601 0.01032 0.02019 0.02240 0.02374 Eigenvalues --- 0.03301 0.03700 0.04351 0.04967 0.05355 Eigenvalues --- 0.05678 0.06362 0.06608 0.07211 0.07671 Eigenvalues --- 0.08011 0.08297 0.09274 0.09587 0.11137 Eigenvalues --- 0.12376 0.14492 0.15220 0.15341 0.15988 Eigenvalues --- 0.19869 0.29892 0.32943 0.34358 0.36526 Eigenvalues --- 0.36570 0.36765 0.36941 0.36957 0.36989 Eigenvalues --- 0.37380 0.40472 0.42747 0.49487 0.53294 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 --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.08254754D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23967 -0.22960 -0.05481 0.05728 -0.01254 Iteration 1 RMS(Cart)= 0.00013998 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000055 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02750 0.00052 0.00002 -0.00001 0.00000 2.02750 R2 2.03005 0.00046 0.00001 0.00000 0.00000 2.03005 R3 2.61030 0.00015 -0.00003 -0.00003 -0.00007 2.61023 R4 4.15738 -0.00597 0.00000 0.00000 0.00000 4.15739 R5 4.74806 -0.00230 0.00014 -0.00011 0.00003 4.74809 R6 4.74736 -0.00229 0.00017 0.00010 0.00027 4.74763 R7 4.99942 -0.00090 0.00016 -0.00023 -0.00007 4.99935 R8 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R9 2.61026 -0.00008 0.00004 0.00004 0.00008 2.61034 R10 2.03006 0.00000 0.00001 -0.00002 -0.00001 2.03005 R11 2.02749 0.00000 -0.00001 0.00002 0.00001 2.02750 R12 4.15740 -0.01102 0.00000 0.00000 0.00000 4.15740 R13 2.02746 0.00051 0.00005 -0.00002 0.00003 2.02749 R14 2.03004 0.00000 0.00000 0.00001 0.00001 2.03005 R15 2.61022 0.00012 -0.00006 0.00006 0.00001 2.61022 R16 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R17 2.61027 -0.00015 0.00007 -0.00001 0.00006 2.61033 R18 2.03004 0.00000 0.00000 0.00001 0.00000 2.03005 R19 2.02750 0.00000 -0.00001 0.00000 0.00000 2.02750 A1 2.00712 -0.00014 -0.00007 0.00005 -0.00002 2.00710 A2 2.09039 -0.00031 0.00004 -0.00001 0.00002 2.09042 A3 2.07488 0.00192 0.00009 0.00008 0.00017 2.07505 A4 2.09495 -0.00020 0.00004 0.00003 0.00007 2.09502 A5 1.73102 0.00076 -0.00003 -0.00012 -0.00014 1.73088 A6 1.73928 -0.00086 -0.00007 -0.00010 -0.00016 1.73911 A7 1.55250 -0.00101 -0.00010 -0.00016 -0.00025 1.55225 A8 2.06128 0.00001 0.00003 -0.00005 -0.00002 2.06127 A9 2.12883 0.00016 0.00005 -0.00002 0.00004 2.12887 A10 2.06125 -0.00015 -0.00009 0.00007 -0.00002 2.06123 A11 2.09501 0.00008 -0.00003 0.00000 -0.00003 2.09498 A12 2.09044 -0.00018 -0.00003 -0.00003 -0.00006 2.09038 A13 1.73916 0.00045 -0.00007 -0.00006 -0.00014 1.73903 A14 2.00705 0.00003 -0.00001 0.00005 0.00004 2.00709 A15 1.73084 -0.00042 0.00012 -0.00002 0.00010 1.73095 A16 1.63885 0.00009 0.00010 0.00005 0.00015 1.63900 A17 1.73056 -0.00003 0.00006 0.00004 0.00011 1.73066 A18 1.73897 -0.00066 0.00001 -0.00002 0.00000 1.73896 A19 2.07537 0.00192 0.00005 -0.00006 -0.00001 2.07537 A20 1.48350 -0.00012 0.00010 0.00011 0.00021 1.48371 A21 1.55212 -0.00086 0.00001 -0.00006 -0.00005 1.55207 A22 2.00718 -0.00020 -0.00005 -0.00001 -0.00005 2.00713 A23 2.09050 -0.00026 -0.00006 -0.00001 -0.00008 2.09043 A24 2.09496 0.00007 0.00004 0.00003 0.00007 2.09503 A25 1.32123 -0.00158 -0.00010 0.00000 -0.00009 1.32114 A26 2.06122 0.00007 0.00005 0.00000 0.00005 2.06126 A27 2.12895 0.00005 -0.00004 -0.00002 -0.00006 2.12889 A28 2.06119 -0.00011 -0.00003 0.00003 0.00000 2.06119 A29 1.73885 0.00033 0.00003 0.00002 0.00005 1.73890 A30 1.73077 -0.00039 0.00006 0.00000 0.00006 1.73083 A31 1.63922 0.00014 0.00006 -0.00007 -0.00001 1.63921 A32 2.09496 0.00010 -0.00006 0.00008 0.00002 2.09498 A33 2.09043 -0.00017 -0.00004 -0.00004 -0.00008 2.09035 A34 2.00713 0.00002 0.00004 -0.00002 0.00001 2.00714 D1 2.92604 -0.00124 0.00006 0.00016 0.00022 2.92626 D2 -0.48913 -0.00118 0.00003 0.00019 0.00023 -0.48891 D3 0.25117 0.00036 0.00007 -0.00002 0.00005 0.25122 D4 3.11918 0.00041 0.00004 0.00001 0.00005 3.11924 D5 -1.60890 0.00007 0.00013 0.00017 0.00030 -1.60859 D6 1.25911 0.00012 0.00010 0.00021 0.00031 1.25942 D7 -1.20868 0.00029 0.00011 0.00015 0.00026 -1.20842 D8 1.65933 0.00035 0.00008 0.00018 0.00027 1.65960 D9 1.03728 0.00013 -0.00013 -0.00014 -0.00027 1.03701 D10 -3.10282 0.00000 -0.00006 -0.00010 -0.00016 -3.10299 D11 -3.10259 -0.00010 -0.00012 -0.00017 -0.00029 -3.10289 D12 -0.95951 -0.00023 -0.00006 -0.00013 -0.00018 -0.95970 D13 -3.11913 -0.00024 -0.00016 -0.00007 -0.00023 -3.11937 D14 0.48911 -0.00009 -0.00001 -0.00012 -0.00013 0.48898 D15 -1.25933 -0.00042 -0.00007 -0.00014 -0.00021 -1.25954 D16 -0.25112 -0.00017 -0.00017 -0.00006 -0.00023 -0.25134 D17 -2.92606 -0.00001 -0.00002 -0.00010 -0.00012 -2.92619 D18 1.60869 -0.00035 -0.00008 -0.00012 -0.00020 1.60849 D19 0.96002 -0.00021 -0.00004 -0.00004 -0.00008 0.95994 D20 3.10313 -0.00012 -0.00008 0.00006 -0.00002 3.10311 D21 -1.15350 -0.00013 -0.00002 0.00002 0.00000 -1.15350 D22 3.10330 -0.00012 -0.00005 -0.00006 -0.00012 3.10319 D23 -1.03677 -0.00003 -0.00009 0.00003 -0.00006 -1.03683 D24 0.98978 -0.00004 -0.00004 0.00000 -0.00004 0.98974 D25 -1.15347 -0.00013 -0.00002 -0.00001 -0.00003 -1.15350 D26 0.98963 -0.00004 -0.00006 0.00009 0.00003 0.98966 D27 3.01619 -0.00005 0.00000 0.00005 0.00005 3.01624 D28 0.29180 0.00031 0.00005 0.00014 0.00020 0.29200 D29 -1.42719 -0.00047 -0.00007 0.00003 -0.00004 -1.42722 D30 2.15830 0.00040 0.00006 0.00000 0.00006 2.15836 D31 -1.60838 0.00027 0.00008 0.00001 0.00010 -1.60828 D32 1.25962 0.00030 0.00001 0.00003 0.00004 1.25967 D33 -1.20810 0.00048 0.00007 -0.00003 0.00004 -1.20806 D34 1.65990 0.00051 0.00000 -0.00001 -0.00001 1.65988 D35 2.92624 -0.00117 0.00002 0.00009 0.00011 2.92635 D36 -0.48894 -0.00113 -0.00005 0.00011 0.00006 -0.48889 D37 0.25093 -0.00017 0.00018 0.00006 0.00025 0.25118 D38 3.11894 -0.00014 0.00011 0.00008 0.00020 3.11913 D39 -1.25984 -0.00044 0.00001 0.00004 0.00005 -1.25979 D40 -3.11932 -0.00022 -0.00006 0.00000 -0.00007 -3.11939 D41 0.48885 -0.00011 0.00008 -0.00004 0.00004 0.48888 D42 1.60817 -0.00038 -0.00005 0.00005 0.00000 1.60817 D43 -0.25132 -0.00016 -0.00012 0.00001 -0.00011 -0.25143 D44 -2.92633 -0.00006 0.00002 -0.00003 -0.00001 -2.92634 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000755 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-2.323034D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0729 -DE/DX = 0.0005 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0005 ! ! R3 R(1,4) 1.3813 -DE/DX = 0.0002 ! ! R4 R(1,9) 2.2 -DE/DX = -0.006 ! ! R5 R(1,10) 2.5126 -DE/DX = -0.0023 ! ! R6 R(2,9) 2.5122 -DE/DX = -0.0023 ! ! R7 R(3,10) 2.6456 -DE/DX = -0.0009 ! ! R8 R(4,5) 1.076 -DE/DX = 0.0 ! ! R9 R(4,6) 1.3813 -DE/DX = -0.0001 ! ! R10 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0729 -DE/DX = 0.0 ! ! R12 R(6,14) 2.2 -DE/DX = -0.011 ! ! R13 R(9,10) 1.0729 -DE/DX = 0.0005 ! ! R14 R(9,11) 1.0743 -DE/DX = 0.0 ! ! R15 R(9,12) 1.3813 -DE/DX = 0.0001 ! ! R16 R(12,13) 1.076 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3813 -DE/DX = -0.0001 ! ! R18 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0729 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.9993 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 119.7707 -DE/DX = -0.0003 ! ! A3 A(2,1,10) 118.8817 -DE/DX = 0.0019 ! ! A4 A(3,1,4) 120.0319 -DE/DX = -0.0002 ! ! A5 A(3,1,9) 99.1802 -DE/DX = 0.0008 ! ! A6 A(4,1,9) 99.6533 -DE/DX = -0.0009 ! ! A7 A(4,1,10) 88.9519 -DE/DX = -0.001 ! ! A8 A(1,4,5) 118.1028 -DE/DX = 0.0 ! ! A9 A(1,4,6) 121.973 -DE/DX = 0.0002 ! ! A10 A(5,4,6) 118.1008 -DE/DX = -0.0001 ! ! A11 A(4,6,7) 120.0354 -DE/DX = 0.0001 ! ! A12 A(4,6,8) 119.7734 -DE/DX = -0.0002 ! ! A13 A(4,6,14) 99.6468 -DE/DX = 0.0005 ! ! A14 A(7,6,8) 114.9954 -DE/DX = 0.0 ! ! A15 A(7,6,14) 99.1701 -DE/DX = -0.0004 ! ! A16 A(8,6,14) 93.8989 -DE/DX = 0.0001 ! ! A17 A(1,9,11) 99.1537 -DE/DX = 0.0 ! ! A18 A(1,9,12) 99.6355 -DE/DX = -0.0007 ! ! A19 A(2,9,10) 118.9101 -DE/DX = 0.0019 ! ! A20 A(2,9,11) 84.9982 -DE/DX = -0.0001 ! ! A21 A(2,9,12) 88.9298 -DE/DX = -0.0009 ! ! A22 A(10,9,11) 115.0027 -DE/DX = -0.0002 ! ! A23 A(10,9,12) 119.7771 -DE/DX = -0.0003 ! ! A24 A(11,9,12) 120.0321 -DE/DX = 0.0001 ! ! A25 A(3,10,9) 75.7009 -DE/DX = -0.0016 ! ! A26 A(9,12,13) 118.099 -DE/DX = 0.0001 ! ! A27 A(9,12,14) 121.9799 -DE/DX = 0.0 ! ! A28 A(13,12,14) 118.0977 -DE/DX = -0.0001 ! ! A29 A(6,14,12) 99.629 -DE/DX = 0.0003 ! ! A30 A(6,14,15) 99.1656 -DE/DX = -0.0004 ! ! A31 A(6,14,16) 93.9204 -DE/DX = 0.0001 ! ! A32 A(12,14,15) 120.0321 -DE/DX = 0.0001 ! ! A33 A(12,14,16) 119.773 -DE/DX = -0.0002 ! ! A34 A(15,14,16) 115.0001 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 167.6499 -DE/DX = -0.0012 ! ! D2 D(2,1,4,6) -28.0252 -DE/DX = -0.0012 ! ! D3 D(3,1,4,5) 14.3912 -DE/DX = 0.0004 ! ! D4 D(3,1,4,6) 178.7161 -DE/DX = 0.0004 ! ! D5 D(9,1,4,5) -92.183 -DE/DX = 0.0001 ! ! D6 D(9,1,4,6) 72.1419 -DE/DX = 0.0001 ! ! D7 D(10,1,4,5) -69.2523 -DE/DX = 0.0003 ! ! D8 D(10,1,4,6) 95.0726 -DE/DX = 0.0004 ! ! D9 D(3,1,9,11) 59.4319 -DE/DX = 0.0001 ! ! D10 D(3,1,9,12) -177.7787 -DE/DX = 0.0 ! ! D11 D(4,1,9,11) -177.7655 -DE/DX = -0.0001 ! ! D12 D(4,1,9,12) -54.9761 -DE/DX = -0.0002 ! ! D13 D(1,4,6,7) -178.7131 -DE/DX = -0.0002 ! ! D14 D(1,4,6,8) 28.0237 -DE/DX = -0.0001 ! ! D15 D(1,4,6,14) -72.1541 -DE/DX = -0.0004 ! ! D16 D(5,4,6,7) -14.3879 -DE/DX = -0.0002 ! ! D17 D(5,4,6,8) -167.6512 -DE/DX = 0.0 ! ! D18 D(5,4,6,14) 92.171 -DE/DX = -0.0003 ! ! D19 D(4,6,14,12) 55.005 -DE/DX = -0.0002 ! ! D20 D(4,6,14,15) 177.796 -DE/DX = -0.0001 ! ! D21 D(4,6,14,16) -66.0907 -DE/DX = -0.0001 ! ! D22 D(7,6,14,12) 177.8062 -DE/DX = -0.0001 ! ! D23 D(7,6,14,15) -59.4028 -DE/DX = 0.0 ! ! D24 D(7,6,14,16) 56.7105 -DE/DX = 0.0 ! ! D25 D(8,6,14,12) -66.0892 -DE/DX = -0.0001 ! ! D26 D(8,6,14,15) 56.7019 -DE/DX = 0.0 ! ! D27 D(8,6,14,16) 172.8151 -DE/DX = 0.0 ! ! D28 D(2,9,10,3) 16.7192 -DE/DX = 0.0003 ! ! D29 D(11,9,10,3) -81.7719 -DE/DX = -0.0005 ! ! D30 D(12,9,10,3) 123.6614 -DE/DX = 0.0004 ! ! D31 D(1,9,12,13) -92.1532 -DE/DX = 0.0003 ! ! D32 D(1,9,12,14) 72.1711 -DE/DX = 0.0003 ! ! D33 D(2,9,12,13) -69.2193 -DE/DX = 0.0005 ! ! D34 D(2,9,12,14) 95.105 -DE/DX = 0.0005 ! ! D35 D(10,9,12,13) 167.6613 -DE/DX = -0.0012 ! ! D36 D(10,9,12,14) -28.0144 -DE/DX = -0.0011 ! ! D37 D(11,9,12,13) 14.3775 -DE/DX = -0.0002 ! ! D38 D(11,9,12,14) 178.7018 -DE/DX = -0.0001 ! ! D39 D(9,12,14,6) -72.1833 -DE/DX = -0.0004 ! ! D40 D(9,12,14,15) -178.7241 -DE/DX = -0.0002 ! ! D41 D(9,12,14,16) 28.0089 -DE/DX = -0.0001 ! ! D42 D(13,12,14,6) 92.1412 -DE/DX = -0.0004 ! ! D43 D(13,12,14,15) -14.3996 -DE/DX = -0.0002 ! ! D44 D(13,12,14,16) -167.6666 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.628401 -2.442833 0.629552 2 1 0 2.860644 -2.488401 1.676028 3 1 0 2.765028 -3.363807 0.093674 4 6 0 2.706279 -1.236259 -0.038376 5 1 0 2.668192 -1.248776 -1.113618 6 6 0 2.511456 -0.029876 0.605556 7 1 0 2.558845 0.889218 0.051429 8 1 0 2.737161 0.058722 1.650701 9 6 0 0.454944 -2.544970 0.954550 10 1 0 0.228804 -2.633911 -0.090454 11 1 0 0.408059 -3.463847 1.509060 12 6 0 0.260474 -1.338418 1.598220 13 1 0 0.299200 -1.325609 2.673444 14 6 0 0.337911 -0.131973 0.930033 15 1 0 0.201430 0.789088 1.465794 16 1 0 0.105318 -0.086611 -0.116379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072905 0.000000 3 H 1.074256 1.810890 0.000000 4 C 1.381309 2.128584 2.132452 0.000000 5 H 2.113291 3.058731 2.437271 1.075989 0.000000 6 C 2.415909 2.704106 3.382517 1.381290 2.113254 7 H 3.382548 3.760148 4.258230 2.132476 2.437275 8 H 2.704136 2.550240 3.760162 2.128594 3.058720 9 C 2.199993 2.512195 2.597709 2.786958 3.294830 10 H 2.512566 3.173045 2.645579 2.845000 2.985981 11 H 2.597290 2.644720 2.751114 3.555069 4.110131 12 C 2.786598 2.844187 3.555088 2.944630 3.627563 13 H 3.294064 2.984614 4.109717 3.627117 4.467647 14 C 3.267523 3.531776 4.127366 2.786831 3.294536 15 H 4.127324 4.225820 5.069644 3.555113 4.109887 16 H 3.531875 4.071011 4.225895 2.844779 2.985538 6 7 8 9 10 6 C 0.000000 7 H 1.074261 0.000000 8 H 1.072903 1.810854 0.000000 9 C 3.267527 4.127429 3.531621 0.000000 10 H 3.532128 4.226306 4.071087 1.072886 0.000000 11 H 4.127075 5.069491 4.225312 1.074250 1.810903 12 C 2.786501 3.554917 2.844070 1.381266 2.128597 13 H 3.293807 4.109309 2.984297 2.113218 3.058715 14 C 2.200001 2.597561 2.512394 2.415958 2.704254 15 H 2.597486 2.750975 2.645290 3.382541 3.760263 16 H 2.512749 2.645788 3.173371 2.704192 2.550422 11 12 13 14 15 11 H 0.000000 12 C 2.132411 0.000000 13 H 2.437150 1.075997 0.000000 14 C 3.382540 1.381297 2.113232 0.000000 15 H 4.258171 2.132441 2.437196 1.074253 0.000000 16 H 3.760242 2.128601 3.058728 1.072909 1.810899 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 1.070340 -1.207952 0.253495 2 1 0 0.894880 -1.275229 1.309815 3 1 0 1.358288 -2.129026 -0.218454 4 6 0 1.440556 0.000093 -0.304701 5 1 0 1.804384 0.000246 -1.317313 6 6 0 1.070233 1.207956 0.253770 7 1 0 1.358025 2.129204 -0.217944 8 1 0 0.894731 1.275011 1.310096 9 6 0 -1.070417 -1.208021 -0.253584 10 1 0 -0.895386 -1.275399 -1.309950 11 1 0 -1.357875 -2.129080 0.218678 12 6 0 -1.440309 -0.000003 0.304779 13 1 0 -1.803525 0.000104 1.317618 14 6 0 -1.070410 1.207937 -0.253824 15 1 0 -1.358176 2.129091 0.218072 16 1 0 -0.895306 1.275023 -1.310220 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619204 3.6638005 2.3300468 ********************************************************************** 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 -- -11.17052 -11.16986 -11.16961 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08957 -1.03946 -0.94007 -0.87945 Alpha occ. eigenvalues -- -0.75812 -0.74719 -0.65313 -0.63691 -0.60336 Alpha occ. eigenvalues -- -0.57887 -0.52960 -0.51245 -0.50424 -0.49621 Alpha occ. eigenvalues -- -0.47969 -0.30274 -0.30056 Alpha virt. eigenvalues -- 0.15805 0.16894 0.28178 0.28801 0.31314 Alpha virt. eigenvalues -- 0.31973 0.32725 0.32984 0.37699 0.38178 Alpha virt. eigenvalues -- 0.38744 0.38748 0.41749 0.53952 0.53999 Alpha virt. eigenvalues -- 0.58236 0.58633 0.87531 0.88086 0.88580 Alpha virt. eigenvalues -- 0.93206 0.98206 0.99651 1.06221 1.07158 Alpha virt. eigenvalues -- 1.07219 1.08351 1.11643 1.13245 1.18319 Alpha virt. eigenvalues -- 1.24298 1.30019 1.30332 1.31630 1.33880 Alpha virt. eigenvalues -- 1.34742 1.38111 1.40393 1.41094 1.43298 Alpha virt. eigenvalues -- 1.46201 1.51041 1.60786 1.64800 1.65628 Alpha virt. eigenvalues -- 1.75807 1.86360 1.97250 2.23373 2.26212 Alpha virt. eigenvalues -- 2.66230 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304152 0.397111 0.389710 0.441300 -0.040895 -0.106021 2 H 0.397111 0.469706 -0.023622 -0.051661 0.002195 0.000589 3 H 0.389710 -0.023622 0.470968 -0.046114 -0.002140 0.003065 4 C 0.441300 -0.051661 -0.046114 5.272731 0.405896 0.441286 5 H -0.040895 0.002195 -0.002140 0.405896 0.464200 -0.040900 6 C -0.106021 0.000589 0.003065 0.441286 -0.040900 5.304132 7 H 0.003065 -0.000016 -0.000058 -0.046109 -0.002140 0.389706 8 H 0.000588 0.001812 -0.000016 -0.051657 0.002195 0.397109 9 C 0.096375 -0.011873 -0.006572 -0.036260 0.000132 -0.016859 10 H -0.011848 0.000524 -0.000246 -0.003739 0.000265 0.000322 11 H -0.006582 -0.000247 -0.000047 0.000513 -0.000007 0.000124 12 C -0.036299 -0.003751 0.000513 -0.038450 0.000025 -0.036307 13 H 0.000133 0.000266 -0.000007 0.000026 0.000003 0.000131 14 C -0.016858 0.000322 0.000124 -0.036273 0.000132 0.096412 15 H 0.000124 -0.000005 0.000000 0.000512 -0.000007 -0.006581 16 H 0.000322 0.000002 -0.000005 -0.003740 0.000265 -0.011847 7 8 9 10 11 12 1 C 0.003065 0.000588 0.096375 -0.011848 -0.006582 -0.036299 2 H -0.000016 0.001812 -0.011873 0.000524 -0.000247 -0.003751 3 H -0.000058 -0.000016 -0.006572 -0.000246 -0.000047 0.000513 4 C -0.046109 -0.051657 -0.036260 -0.003739 0.000513 -0.038450 5 H -0.002140 0.002195 0.000132 0.000265 -0.000007 0.000025 6 C 0.389706 0.397109 -0.016859 0.000322 0.000124 -0.036307 7 H 0.470963 -0.023625 0.000124 -0.000005 0.000000 0.000513 8 H -0.023625 0.469708 0.000322 0.000002 -0.000005 -0.003752 9 C 0.000124 0.000322 5.304147 0.397109 0.389712 0.441301 10 H -0.000005 0.000002 0.397109 0.469650 -0.023616 -0.051650 11 H 0.000000 -0.000005 0.389712 -0.023616 0.470959 -0.046125 12 C 0.000513 -0.003752 0.441301 -0.051650 -0.046125 5.272788 13 H -0.000007 0.000266 -0.040905 0.002195 -0.002140 0.405898 14 C -0.006575 -0.011866 -0.106007 0.000588 0.003065 0.441279 15 H -0.000047 -0.000246 0.003065 -0.000016 -0.000058 -0.046119 16 H -0.000245 0.000524 0.000589 0.001811 -0.000016 -0.051655 13 14 15 16 1 C 0.000133 -0.016858 0.000124 0.000322 2 H 0.000266 0.000322 -0.000005 0.000002 3 H -0.000007 0.000124 0.000000 -0.000005 4 C 0.000026 -0.036273 0.000512 -0.003740 5 H 0.000003 0.000132 -0.000007 0.000265 6 C 0.000131 0.096412 -0.006581 -0.011847 7 H -0.000007 -0.006575 -0.000047 -0.000245 8 H 0.000266 -0.011866 -0.000246 0.000524 9 C -0.040905 -0.106007 0.003065 0.000589 10 H 0.002195 0.000588 -0.000016 0.001811 11 H -0.002140 0.003065 -0.000058 -0.000016 12 C 0.405898 0.441279 -0.046119 -0.051655 13 H 0.464216 -0.040905 -0.002140 0.002195 14 C -0.040905 5.304132 0.389708 0.397102 15 H -0.002140 0.389708 0.470960 -0.023619 16 H 0.002195 0.397102 -0.023619 0.469678 Mulliken charges: 1 1 C -0.414377 2 H 0.218648 3 H 0.214448 4 C -0.248261 5 H 0.210782 6 C -0.414362 7 H 0.214458 8 H 0.218641 9 C -0.414399 10 H 0.218656 11 H 0.214470 12 C -0.248211 13 H 0.210776 14 C -0.414379 15 H 0.214469 16 H 0.218640 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018719 4 C -0.037479 6 C 0.018738 9 C 0.018727 12 C -0.037434 14 C 0.018730 Electronic spatial extent (au): = 594.6545 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0002 Z= 0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9753 YY= -35.6216 ZZ= -36.6092 XY= -0.0007 XZ= -1.9076 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2399 YY= 3.1138 ZZ= 2.1261 XY= -0.0007 XZ= -1.9076 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0048 YYY= 0.0011 ZZZ= -0.0002 XYY= 0.0000 XXY= 0.0019 XXZ= -0.0051 XZZ= -0.0026 YZZ= -0.0007 YYZ= 0.0007 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9099 YYYY= -307.7628 ZZZZ= -87.0819 XXXY= -0.0059 XXXZ= -13.5817 YYYX= -0.0033 YYYZ= -0.0010 ZZZX= -2.5979 ZZZY= 0.0001 XXYY= -116.4186 XXZZ= -78.7514 YYZZ= -68.7559 XXYZ= 0.0001 YYXZ= -4.1320 ZZXY= 0.0005 N-N= 2.277220084116D+02 E-N=-9.937170115902D+02 KE= 2.311161457088D+02 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RHF|3-21G|C6H10|AM5713|27-Jan-2016 |0||# opt=modredundant hf/3-21g geom=connectivity integral=grid=ultraf ine||Chair TS Frozen Coordinate Method||0,1|C,2.6284006676,-2.44283340 02,0.6295522031|H,2.8606443272,-2.4884010872,1.6760275017|H,2.76502807 84,-3.3638072509,0.0936739048|C,2.7062789577,-1.2362587162,-0.03837606 55|H,2.6681921016,-1.2487756809,-1.1136183789|C,2.5114559049,-0.029875 9893,0.6055555058|H,2.5588449417,0.8892179435,0.0514286253|H,2.7371607 079,0.0587220331,1.6507012057|C,0.4549442091,-2.5449699425,0.954550112 8|H,0.228803537,-2.6339107093,-0.0904538266|H,0.4080594623,-3.46384655 78,1.5090600242|C,0.2604735963,-1.3384181696,1.5982200877|H,0.29919953 32,-1.325609448,2.6734436658|C,0.3379114086,-0.1319726543,0.9300327417 |H,0.2014296555,0.7890882018,1.465793551|H,0.105318461,-0.0866113422,- 0.1163785786||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6151854|RMSD= 2.388e-009|RMSF=3.260e-003|Dipole=-0.000068,0.0000701,0.0000697|Quadru pole=-4.1035938,2.3006783,1.8029155,-0.3029457,0.8627132,0.0367315|PG= C01 [X(C6H10)]||@ ON THE SURVIVAL OF THE FITTEST - "STRONG REPRESENTATIVES FROM EACH PAST ERA THRIVE TODAY, SUCH AS PROGRAMMING IN THE THIRTY YEAR OLD LANGUAGE KNOWN AS FORTRAN, AND EVEN IN THE ANCIENT SCRIPT KNOWN AS DIRECT MACHINE CODE. SOME PEOPLE MIGHT LOOK ON SUCH RELICS AS LIVING FOSSILS; OTHERS WOULD POINT OUT THAT EVEN A VERY OLD SPECIES MIGHT STILL BE FILLING A PARTICULAR ECOLOGICAL NICHE." -- ALAN KAY, SCI.AM. SEPTEMBER 1984 Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 27 09:38:43 2016.