Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2844. 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 29-Nov-2013 ****************************************** %chk=H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1_OPT.chk Default route: MaxDisk=10GB ---------------------------------------- # opt=noeigen hf/3-21g geom=connectivity ---------------------------------------- 1/11=1,18=20,19=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=1/1,2,3; 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; 1/11=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=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=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; ---------------- Boat TS IRC1 OPT ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.19672 -0.2459 0. C -0.79553 -1.30947 0.49267 C -1.53953 -2.31567 -0.35288 C -3.05759 -2.43262 0.00716 C -3.64091 -1.11972 0.47441 C -4.37822 -0.30913 -0.25289 H 0.32332 0.45564 0.62426 H -0.77272 -1.49629 1.55304 H -3.39803 -0.84162 1.48452 H -4.64405 -0.53677 -1.26929 H -4.74567 0.62054 0.13845 H -0.20575 -0.03124 -1.05295 H -1.08138 -3.29507 -0.24635 H -1.45134 -2.02466 -1.39325 H -3.59306 -2.79119 -0.86472 H -3.18166 -3.17284 0.79167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3162 estimate D2E/DX2 ! ! R2 R(1,6) 4.1896 estimate D2E/DX2 ! ! R3 R(1,7) 1.0735 estimate D2E/DX2 ! ! R4 R(1,12) 1.0746 estimate D2E/DX2 ! ! R5 R(2,3) 1.5103 estimate D2E/DX2 ! ! R6 R(2,8) 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 1.5646 estimate D2E/DX2 ! ! R8 R(3,13) 1.0865 estimate D2E/DX2 ! ! R9 R(3,14) 1.0839 estimate D2E/DX2 ! ! R10 R(4,5) 1.5107 estimate D2E/DX2 ! ! R11 R(4,15) 1.0842 estimate D2E/DX2 ! ! R12 R(4,16) 1.0857 estimate D2E/DX2 ! ! R13 R(5,6) 1.3152 estimate D2E/DX2 ! ! R14 R(5,9) 1.0755 estimate D2E/DX2 ! ! R15 R(6,10) 1.075 estimate D2E/DX2 ! ! R16 R(6,11) 1.0735 estimate D2E/DX2 ! ! A1 A(2,1,6) 63.6625 estimate D2E/DX2 ! ! A2 A(2,1,7) 122.0603 estimate D2E/DX2 ! ! A3 A(2,1,12) 121.6233 estimate D2E/DX2 ! ! A4 A(6,1,7) 121.9031 estimate D2E/DX2 ! ! A5 A(6,1,12) 86.3013 estimate D2E/DX2 ! ! A6 A(7,1,12) 116.3161 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.5662 estimate D2E/DX2 ! ! A8 A(1,2,8) 119.9388 estimate D2E/DX2 ! ! A9 A(3,2,8) 116.4948 estimate D2E/DX2 ! ! A10 A(2,3,4) 113.5127 estimate D2E/DX2 ! ! A11 A(2,3,13) 109.7513 estimate D2E/DX2 ! ! A12 A(2,3,14) 108.5678 estimate D2E/DX2 ! ! A13 A(4,3,13) 108.6149 estimate D2E/DX2 ! ! A14 A(4,3,14) 108.6571 estimate D2E/DX2 ! ! A15 A(13,3,14) 107.5666 estimate D2E/DX2 ! ! A16 A(3,4,5) 112.3866 estimate D2E/DX2 ! ! A17 A(3,4,15) 108.5945 estimate D2E/DX2 ! ! A18 A(3,4,16) 109.1548 estimate D2E/DX2 ! ! A19 A(5,4,15) 110.2086 estimate D2E/DX2 ! ! A20 A(5,4,16) 108.9598 estimate D2E/DX2 ! ! A21 A(15,4,16) 107.4072 estimate D2E/DX2 ! ! A22 A(4,5,6) 125.5255 estimate D2E/DX2 ! ! A23 A(4,5,9) 115.3411 estimate D2E/DX2 ! ! A24 A(6,5,9) 119.1197 estimate D2E/DX2 ! ! A25 A(1,6,5) 54.2945 estimate D2E/DX2 ! ! A26 A(1,6,10) 107.8832 estimate D2E/DX2 ! ! A27 A(1,6,11) 107.8514 estimate D2E/DX2 ! ! A28 A(5,6,10) 122.0727 estimate D2E/DX2 ! ! A29 A(5,6,11) 121.6046 estimate D2E/DX2 ! ! A30 A(10,6,11) 116.3225 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 67.1297 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -112.6742 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.8203 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0163 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 0.0448 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -179.7591 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 13.0645 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -104.0135 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 129.5866 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -99.8593 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 143.0627 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 16.6627 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 141.2558 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 24.1777 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -102.2222 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -118.739 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 119.5194 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 2.2032 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 61.0711 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -60.6704 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -177.9867 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 32.6502 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 154.8414 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -88.3509 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 155.0231 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -82.7858 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 34.0219 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -88.2418 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 33.9494 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 150.7571 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 101.446 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -77.1867 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -19.8259 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 161.5415 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -137.441 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 43.9263 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -88.7459 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 1.0192 estimate D2E/DX2 ! ! D39 D(4,5,6,11) -178.8039 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 89.8396 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 179.6046 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -0.2185 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196721 -0.245902 0.000000 2 6 0 -0.795530 -1.309475 0.492674 3 6 0 -1.539532 -2.315671 -0.352876 4 6 0 -3.057594 -2.432622 0.007164 5 6 0 -3.640911 -1.119715 0.474409 6 6 0 -4.378224 -0.309125 -0.252889 7 1 0 0.323325 0.455643 0.624258 8 1 0 -0.772718 -1.496287 1.553041 9 1 0 -3.398026 -0.841619 1.484516 10 1 0 -4.644052 -0.536772 -1.269295 11 1 0 -4.745671 0.620541 0.138446 12 1 0 -0.205746 -0.031240 -1.052951 13 1 0 -1.081377 -3.295069 -0.246348 14 1 0 -1.451335 -2.024663 -1.393255 15 1 0 -3.593058 -2.791187 -0.864720 16 1 0 -3.181661 -3.172844 0.791674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316240 0.000000 3 C 2.492309 1.510272 0.000000 4 C 3.600887 2.571791 1.564551 0.000000 5 C 3.584837 2.851759 2.555485 1.510728 0.000000 6 C 4.189620 3.793713 3.477699 2.514146 1.315162 7 H 1.073457 2.093990 3.479254 4.489264 4.268416 8 H 2.075373 1.076939 2.211767 2.913266 3.087358 9 H 3.578690 2.824115 3.000473 2.197670 1.075475 10 H 4.634055 4.302641 3.693555 2.782165 2.094426 11 H 4.632800 4.410675 4.375164 3.491224 2.088507 12 H 1.074647 2.090618 2.736368 3.876018 3.913817 13 H 3.184450 2.137860 1.086497 2.171064 3.435530 14 H 2.584416 2.120920 1.083906 2.169717 3.016843 15 H 4.331434 3.444437 2.169117 1.084193 2.142283 16 H 4.254833 3.042230 2.177459 1.085715 2.127652 6 7 8 9 10 6 C 0.000000 7 H 4.843430 0.000000 8 H 4.203619 2.423629 0.000000 9 H 2.064683 4.033781 2.706571 0.000000 10 H 1.074974 5.407889 4.886049 3.037925 0.000000 11 H 1.073517 5.094892 4.718728 2.401242 1.825221 12 H 4.257568 1.824829 3.042862 4.157656 4.472239 13 H 4.448045 4.098656 2.562945 3.792383 4.620311 14 H 3.579131 3.656733 3.069261 3.670254 3.524575 15 H 2.674221 5.300662 3.934038 3.059047 2.520052 16 H 3.274715 5.047660 3.032084 2.441609 3.651720 11 12 13 14 15 11 H 0.000000 12 H 4.738688 0.000000 13 H 5.376534 3.474178 0.000000 14 H 4.493980 2.375086 1.751055 0.000000 15 H 3.738282 4.373399 2.635303 2.335355 0.000000 16 H 4.154829 4.704081 2.345980 3.014342 1.748871 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 -2.077140 -1.024215 -0.181472 2 6 0 -1.490123 0.004015 0.393541 3 6 0 -0.706955 1.049617 -0.364275 4 6 0 0.796932 1.131739 0.059282 5 6 0 1.352421 -0.210981 0.472605 6 6 0 2.111341 -0.985806 -0.271260 7 1 0 -2.625829 -1.755194 0.381484 8 1 0 -1.552372 0.130502 1.461214 9 1 0 1.068871 -0.543720 1.455219 10 1 0 2.417698 -0.703290 -1.262168 11 1 0 2.456792 -1.939592 0.080017 12 1 0 -2.029153 -1.178798 -1.243860 13 1 0 -1.161840 2.025622 -0.219469 14 1 0 -0.757145 0.819009 -1.422175 15 1 0 1.368095 1.534229 -0.769722 16 1 0 0.896027 1.825015 0.888936 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5203481 2.3257388 1.8593963 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.8522994106 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723214. 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) = -231.686973443 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0018 ********************************************************************** 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 -- -11.17071 -11.16875 -11.16847 -11.16816 -11.15538 Alpha occ. eigenvalues -- -11.15289 -1.09732 -1.04694 -0.97470 -0.86634 Alpha occ. eigenvalues -- -0.77205 -0.73563 -0.65866 -0.62718 -0.60640 Alpha occ. eigenvalues -- -0.58451 -0.55901 -0.52538 -0.49525 -0.47967 Alpha occ. eigenvalues -- -0.45845 -0.35918 -0.35743 Alpha virt. eigenvalues -- 0.18280 0.20404 0.27683 0.28554 0.31217 Alpha virt. eigenvalues -- 0.32123 0.32834 0.34011 0.36173 0.37571 Alpha virt. eigenvalues -- 0.39933 0.41396 0.45444 0.47897 0.55411 Alpha virt. eigenvalues -- 0.59711 0.61462 0.83940 0.92296 0.93473 Alpha virt. eigenvalues -- 0.95035 0.96679 1.01659 1.03077 1.04973 Alpha virt. eigenvalues -- 1.09003 1.09828 1.11137 1.12255 1.13897 Alpha virt. eigenvalues -- 1.19438 1.19596 1.28719 1.30677 1.34634 Alpha virt. eigenvalues -- 1.34777 1.37423 1.38503 1.40418 1.41426 Alpha virt. eigenvalues -- 1.43179 1.45566 1.60358 1.64715 1.72042 Alpha virt. eigenvalues -- 1.74941 1.79228 1.96571 2.20166 2.25962 Alpha virt. eigenvalues -- 2.56875 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185310 0.547284 -0.082203 0.000485 0.001099 -0.000144 2 C 0.547284 5.282714 0.274639 -0.074457 -0.013823 -0.000619 3 C -0.082203 0.274639 5.437348 0.236293 -0.080338 0.001497 4 C 0.000485 -0.074457 0.236293 5.453317 0.269761 -0.079017 5 C 0.001099 -0.013823 -0.080338 0.269761 5.271152 0.544982 6 C -0.000144 -0.000619 0.001497 -0.079017 0.544982 5.194849 7 H 0.395509 -0.051221 0.002732 -0.000075 0.000035 0.000008 8 H -0.040379 0.398538 -0.039631 0.000592 -0.000242 -0.000005 9 H 0.000126 0.001584 -0.000160 -0.040770 0.400491 -0.041987 10 H -0.000009 0.000016 0.000014 -0.001789 -0.055004 0.399873 11 H 0.000004 0.000003 -0.000068 0.002542 -0.051024 0.396918 12 H 0.400318 -0.054875 -0.001987 0.000029 0.000047 0.000002 13 H 0.001004 -0.048482 0.384731 -0.045091 0.003905 -0.000038 14 H 0.001452 -0.052997 0.393322 -0.041516 0.001401 0.000647 15 H -0.000053 0.003318 -0.038598 0.392210 -0.047406 0.000578 16 H -0.000008 0.001201 -0.045754 0.387747 -0.048409 0.002006 7 8 9 10 11 12 1 C 0.395509 -0.040379 0.000126 -0.000009 0.000004 0.400318 2 C -0.051221 0.398538 0.001584 0.000016 0.000003 -0.054875 3 C 0.002732 -0.039631 -0.000160 0.000014 -0.000068 -0.001987 4 C -0.000075 0.000592 -0.040770 -0.001789 0.002542 0.000029 5 C 0.000035 -0.000242 0.400491 -0.055004 -0.051024 0.000047 6 C 0.000008 -0.000005 -0.041987 0.399873 0.396918 0.000002 7 H 0.468722 -0.001972 0.000003 0.000000 0.000000 -0.021696 8 H -0.001972 0.461144 0.000382 0.000000 -0.000001 0.002285 9 H 0.000003 0.000382 0.457917 0.002359 -0.002261 0.000002 10 H 0.000000 0.000000 0.002359 0.473859 -0.021951 0.000000 11 H 0.000000 -0.000001 -0.002261 -0.021951 0.467199 0.000000 12 H -0.021696 0.002285 0.000002 0.000000 0.000000 0.467769 13 H -0.000064 -0.000469 -0.000015 -0.000001 0.000001 0.000080 14 H 0.000087 0.002268 0.000003 0.000031 -0.000002 0.002550 15 H 0.000001 -0.000019 0.002166 0.002022 0.000031 -0.000002 16 H 0.000001 0.000559 -0.001335 0.000033 -0.000061 0.000000 13 14 15 16 1 C 0.001004 0.001452 -0.000053 -0.000008 2 C -0.048482 -0.052997 0.003318 0.001201 3 C 0.384731 0.393322 -0.038598 -0.045754 4 C -0.045091 -0.041516 0.392210 0.387747 5 C 0.003905 0.001401 -0.047406 -0.048409 6 C -0.000038 0.000647 0.000578 0.002006 7 H -0.000064 0.000087 0.000001 0.000001 8 H -0.000469 0.002268 -0.000019 0.000559 9 H -0.000015 0.000003 0.002166 -0.001335 10 H -0.000001 0.000031 0.002022 0.000033 11 H 0.000001 -0.000002 0.000031 -0.000061 12 H 0.000080 0.002550 -0.000002 0.000000 13 H 0.509048 -0.023192 0.000441 -0.002805 14 H -0.023192 0.496928 -0.003654 0.002778 15 H 0.000441 -0.003654 0.489835 -0.023672 16 H -0.002805 0.002778 -0.023672 0.511540 Mulliken charges: 1 1 C -0.409794 2 C -0.212822 3 C -0.441836 4 C -0.460264 5 C -0.196626 6 C -0.419549 7 H 0.207930 8 H 0.216950 9 H 0.221496 10 H 0.200545 11 H 0.208669 12 H 0.205478 13 H 0.220947 14 H 0.219895 15 H 0.222802 16 H 0.216179 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003614 2 C 0.004128 3 C -0.000994 4 C -0.021283 5 C 0.024870 6 C -0.010336 Electronic spatial extent (au): = 714.0338 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0827 Y= 0.3182 Z= 0.0693 Tot= 0.3360 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8462 YY= -37.9817 ZZ= -36.6822 XY= 0.2990 XZ= -1.2358 YZ= -0.1398 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0095 YY= 0.8550 ZZ= 2.1545 XY= 0.2990 XZ= -1.2358 YZ= -0.1398 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2255 YYY= -0.1252 ZZZ= -0.0499 XYY= -0.1311 XXY= -6.6109 XXZ= -2.7672 XZZ= -0.6393 YZZ= -0.4433 YYZ= 1.0586 XYZ= -0.7448 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -669.3110 YYYY= -258.5536 ZZZZ= -96.1981 XXXY= 4.4738 XXXZ= -14.1834 YYYX= -2.7868 YYYZ= -1.2621 ZZZX= -2.5604 ZZZY= 0.6156 XXYY= -132.6221 XXZZ= -115.2634 YYZZ= -60.4225 XXYZ= -1.0070 YYXZ= 0.1020 ZZXY= 2.1061 N-N= 2.198522994106D+02 E-N=-9.779739880221D+02 KE= 2.312723269662D+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 0.000556069 -0.000153172 0.001388217 2 6 0.001023893 -0.001218207 -0.000300689 3 6 -0.000778579 0.001066128 -0.001748624 4 6 0.000205438 -0.000016816 0.001941561 5 6 0.000137988 0.001044690 -0.000246489 6 6 -0.001070498 -0.001115332 -0.001253324 7 1 0.000110740 -0.000223891 0.000119478 8 1 0.000214335 -0.000318290 -0.000265081 9 1 0.000090109 0.000260814 -0.000278379 10 1 -0.000164081 -0.000276914 0.000139667 11 1 -0.000054993 -0.000074357 -0.000288434 12 1 -0.000091933 0.000182561 0.000356863 13 1 -0.000178528 0.000321595 -0.000502743 14 1 -0.000321319 0.000296615 0.000223868 15 1 0.000023693 -0.000136972 0.000564974 16 1 0.000297666 0.000361549 0.000149137 ------------------------------------------------------------------- Cartesian Forces: Max 0.001941561 RMS 0.000656196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001696057 RMS 0.000518490 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00398 0.01218 0.01399 0.01901 0.02056 Eigenvalues --- 0.02790 0.02986 0.03814 0.03902 0.04142 Eigenvalues --- 0.04670 0.05304 0.05463 0.06652 0.07148 Eigenvalues --- 0.09099 0.09284 0.09451 0.10868 0.11256 Eigenvalues --- 0.12163 0.13104 0.13313 0.15991 0.16000 Eigenvalues --- 0.16313 0.19167 0.25791 0.29409 0.30866 Eigenvalues --- 0.35221 0.35313 0.35492 0.35526 0.36367 Eigenvalues --- 0.36547 0.36609 0.36649 0.36789 0.36797 Eigenvalues --- 0.60558 0.60772 RFO step: Lambda=-1.56508099D-03 EMin= 3.98038612D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06602241 RMS(Int)= 0.00182142 Iteration 2 RMS(Cart)= 0.00240568 RMS(Int)= 0.00064088 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00064088 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48733 -0.00095 0.00000 -0.00065 -0.00083 2.48650 R2 7.91723 0.00112 0.00000 0.10981 0.10991 8.02714 R3 2.02854 -0.00002 0.00000 -0.00006 -0.00006 2.02848 R4 2.03079 -0.00031 0.00000 -0.00085 -0.00085 2.02994 R5 2.85400 -0.00005 0.00000 -0.00173 -0.00135 2.85265 R6 2.03512 -0.00020 0.00000 -0.00055 -0.00055 2.03457 R7 2.95657 -0.00037 0.00000 0.00112 0.00080 2.95737 R8 2.05318 -0.00041 0.00000 -0.00117 -0.00117 2.05201 R9 2.04829 -0.00016 0.00000 -0.00045 -0.00045 2.04783 R10 2.85486 -0.00084 0.00000 -0.00079 -0.00114 2.85372 R11 2.04883 -0.00042 0.00000 -0.00118 -0.00118 2.04765 R12 2.05170 -0.00017 0.00000 -0.00049 -0.00049 2.05122 R13 2.48530 -0.00017 0.00000 -0.00080 -0.00059 2.48471 R14 2.03235 -0.00017 0.00000 -0.00047 -0.00047 2.03188 R15 2.03141 -0.00003 0.00000 -0.00009 -0.00009 2.03132 R16 2.02865 -0.00015 0.00000 -0.00041 -0.00041 2.02825 A1 1.11112 0.00002 0.00000 -0.00176 -0.00364 1.10748 A2 2.13035 0.00065 0.00000 -0.00085 -0.00035 2.13001 A3 2.12273 -0.00068 0.00000 0.00245 0.00212 2.12485 A4 2.12761 0.00057 0.00000 0.01485 0.01526 2.14287 A5 1.50624 -0.00060 0.00000 -0.01278 -0.01181 1.49443 A6 2.03010 0.00003 0.00000 -0.00162 -0.00180 2.02830 A7 2.15664 0.00007 0.00000 0.00684 0.00680 2.16344 A8 2.09333 0.00015 0.00000 -0.00227 -0.00241 2.09092 A9 2.03322 -0.00023 0.00000 -0.00464 -0.00474 2.02848 A10 1.98117 -0.00055 0.00000 -0.00809 -0.00984 1.97133 A11 1.91552 -0.00040 0.00000 -0.00453 -0.00431 1.91121 A12 1.89487 0.00088 0.00000 0.00972 0.01048 1.90535 A13 1.89569 0.00018 0.00000 -0.00366 -0.00268 1.89300 A14 1.89642 -0.00002 0.00000 0.00570 0.00564 1.90206 A15 1.87739 -0.00006 0.00000 0.00145 0.00124 1.87863 A16 1.96152 0.00049 0.00000 0.00283 -0.00041 1.96111 A17 1.89533 0.00008 0.00000 -0.00550 -0.00440 1.89093 A18 1.90511 -0.00032 0.00000 0.00458 0.00522 1.91033 A19 1.92350 -0.00089 0.00000 -0.00905 -0.00833 1.91518 A20 1.90171 0.00055 0.00000 0.00722 0.00838 1.91009 A21 1.87461 0.00008 0.00000 -0.00011 -0.00050 1.87411 A22 2.19083 -0.00042 0.00000 -0.00533 -0.00469 2.18615 A23 2.01308 0.00042 0.00000 0.00389 0.00349 2.01658 A24 2.07903 0.00000 0.00000 0.00116 0.00082 2.07985 A25 0.94762 -0.00083 0.00000 -0.01919 -0.01945 0.92817 A26 1.88292 0.00062 0.00000 0.00718 0.00657 1.88948 A27 1.88236 0.00009 0.00000 0.00245 0.00321 1.88557 A28 2.13057 0.00067 0.00000 0.00066 0.00062 2.13119 A29 2.12240 -0.00051 0.00000 -0.00178 -0.00171 2.12069 A30 2.03021 -0.00017 0.00000 0.00109 0.00103 2.03124 D1 1.17164 -0.00077 0.00000 -0.05781 -0.05774 1.11389 D2 -1.96654 -0.00064 0.00000 -0.03207 -0.03159 -1.99813 D3 3.13846 -0.00024 0.00000 -0.04042 -0.04087 3.09758 D4 0.00029 -0.00011 0.00000 -0.01468 -0.01472 -0.01444 D5 0.00078 -0.00048 0.00000 -0.03617 -0.03592 -0.03514 D6 -3.13739 -0.00035 0.00000 -0.01043 -0.00977 3.13603 D7 0.22802 0.00134 0.00000 0.07364 0.07367 0.30169 D8 -1.81538 0.00091 0.00000 0.07734 0.07707 -1.73830 D9 2.26171 0.00066 0.00000 0.06985 0.06949 2.33120 D10 -1.74287 0.00070 0.00000 0.07956 0.08001 -1.66286 D11 2.49692 0.00027 0.00000 0.08326 0.08341 2.58033 D12 0.29082 0.00002 0.00000 0.07577 0.07583 0.36665 D13 2.46538 0.00092 0.00000 0.08614 0.08620 2.55158 D14 0.42198 0.00049 0.00000 0.08984 0.08960 0.51158 D15 -1.78411 0.00024 0.00000 0.08234 0.08202 -1.70210 D16 -2.07239 -0.00026 0.00000 -0.03728 -0.03614 -2.10853 D17 2.08601 0.00019 0.00000 -0.02364 -0.02291 2.06309 D18 0.03845 -0.00002 0.00000 -0.02843 -0.02803 0.01043 D19 1.06589 -0.00038 0.00000 -0.06220 -0.06143 1.00446 D20 -1.05890 0.00007 0.00000 -0.04855 -0.04821 -1.10710 D21 -3.10645 -0.00014 0.00000 -0.05335 -0.05332 3.12341 D22 0.56985 0.00170 0.00000 0.13734 0.13750 0.70736 D23 2.70249 0.00095 0.00000 0.12390 0.12370 2.82619 D24 -1.54201 0.00091 0.00000 0.12322 0.12351 -1.41850 D25 2.70566 0.00094 0.00000 0.12340 0.12357 2.82923 D26 -1.44488 0.00019 0.00000 0.10996 0.10976 -1.33513 D27 0.59379 0.00015 0.00000 0.10928 0.10957 0.70337 D28 -1.54011 0.00095 0.00000 0.12624 0.12666 -1.41345 D29 0.59253 0.00021 0.00000 0.11280 0.11285 0.70538 D30 2.63121 0.00017 0.00000 0.11212 0.11266 2.74387 D31 1.77057 -0.00018 0.00000 -0.06293 -0.06285 1.70771 D32 -1.34716 -0.00021 0.00000 -0.04901 -0.04848 -1.39564 D33 -0.34603 0.00001 0.00000 -0.05144 -0.05117 -0.39719 D34 2.81943 -0.00002 0.00000 -0.03752 -0.03680 2.78263 D35 -2.39880 0.00011 0.00000 -0.05035 -0.05067 -2.44947 D36 0.76666 0.00008 0.00000 -0.03642 -0.03630 0.73036 D37 -1.54891 -0.00021 0.00000 -0.00144 0.00007 -1.54884 D38 0.01779 -0.00036 0.00000 -0.00406 -0.00354 0.01425 D39 -3.12072 -0.00019 0.00000 0.00570 0.00634 -3.11437 D40 1.56800 -0.00018 0.00000 -0.01581 -0.01476 1.55324 D41 3.13469 -0.00033 0.00000 -0.01844 -0.01836 3.11634 D42 -0.00381 -0.00015 0.00000 -0.00867 -0.00848 -0.01229 Item Value Threshold Converged? Maximum Force 0.001696 0.000450 NO RMS Force 0.000518 0.000300 NO Maximum Displacement 0.230197 0.001800 NO RMS Displacement 0.065957 0.001200 NO Predicted change in Energy=-9.641279D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.164479 -0.259684 0.035976 2 6 0 -0.769796 -1.339539 0.481878 3 6 0 -1.559420 -2.284738 -0.390968 4 6 0 -3.052707 -2.424459 0.055922 5 6 0 -3.653946 -1.103170 0.472078 6 6 0 -4.398982 -0.334319 -0.291217 7 1 0 0.356010 0.412899 0.690928 8 1 0 -0.739203 -1.575051 1.532006 9 1 0 -3.408273 -0.774556 1.465942 10 1 0 -4.654138 -0.605561 -1.299577 11 1 0 -4.775997 0.607496 0.059237 12 1 0 -0.170815 0.002373 -1.005748 13 1 0 -1.100189 -3.268463 -0.368163 14 1 0 -1.529565 -1.932101 -1.415219 15 1 0 -3.618280 -2.839883 -0.769711 16 1 0 -3.119054 -3.127248 0.880484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315798 0.000000 3 C 2.495794 1.509559 0.000000 4 C 3.609504 2.563235 1.564973 0.000000 5 C 3.616357 2.893836 2.554993 1.510125 0.000000 6 C 4.247781 3.844363 3.446330 2.510308 1.314850 7 H 1.073424 2.093366 3.480893 4.480311 4.292564 8 H 2.073308 1.076648 2.207768 2.872738 3.137172 9 H 3.582192 2.872133 3.024404 2.199264 1.075225 10 H 4.696847 4.335945 3.636273 2.776751 2.094459 11 H 4.692403 4.474284 4.349031 3.487476 2.087059 12 H 1.074198 2.091061 2.745370 3.914328 3.941877 13 H 3.176733 2.133653 1.085877 2.168990 3.451981 14 H 2.601231 2.127758 1.083667 2.174082 2.960069 15 H 4.385807 3.454181 2.165765 1.083568 2.135295 16 H 4.203051 2.978893 2.181484 1.085457 2.133025 6 7 8 9 10 6 C 0.000000 7 H 4.912524 0.000000 8 H 4.272884 2.420506 0.000000 9 H 2.064684 4.022502 2.787309 0.000000 10 H 1.074926 5.486434 4.927929 3.037900 0.000000 11 H 1.073301 5.174398 4.819571 2.399908 1.825578 12 H 4.301315 1.823399 3.041632 4.146565 4.533884 13 H 4.415558 4.098124 2.570719 3.861445 4.537524 14 H 3.471287 3.672911 3.072180 3.629123 3.396474 15 H 2.667640 5.339386 3.897023 3.050872 2.519118 16 H 3.288092 4.964337 2.915046 2.441632 3.669885 11 12 13 14 15 11 H 0.000000 12 H 4.765298 0.000000 13 H 5.358852 3.459569 0.000000 14 H 4.377544 2.399179 1.751158 0.000000 15 H 3.729865 4.474277 2.585673 2.367167 0.000000 16 H 4.167520 4.695159 2.377999 3.037286 1.747841 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 -2.110051 -1.011200 -0.156999 2 6 0 -1.517460 0.038484 0.370568 3 6 0 -0.679616 1.017576 -0.415665 4 6 0 0.792015 1.118783 0.107022 5 6 0 1.361857 -0.228013 0.483716 6 6 0 2.135656 -0.965726 -0.281689 7 1 0 -2.666498 -1.710036 0.438177 8 1 0 -1.595646 0.221566 1.428650 9 1 0 1.066778 -0.603203 1.447183 10 1 0 2.440412 -0.647211 -1.262065 11 1 0 2.487810 -1.927858 0.038100 12 1 0 -2.056712 -1.220953 -1.209168 13 1 0 -1.131169 2.003802 -0.364809 14 1 0 -0.664009 0.716877 -1.456660 15 1 0 1.399405 1.568837 -0.669282 16 1 0 0.825218 1.778759 0.968152 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6262220 2.2773501 1.8463513 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6384188470 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= 9.11D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.003035 0.003178 0.001581 Ang= 0.54 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723175. 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) = -231.688313128 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000736001 0.000356062 0.001012474 2 6 -0.001253243 0.000365984 -0.000039927 3 6 -0.000746133 -0.000223533 0.000743105 4 6 0.001158221 0.000265224 -0.001056032 5 6 0.001909722 0.001363659 0.000375669 6 6 -0.000725336 -0.000383817 -0.001269680 7 1 0.001322052 -0.000992052 0.000036946 8 1 0.000101936 -0.000506988 0.000122751 9 1 -0.000341508 0.000062380 0.000071491 10 1 -0.000804946 -0.000601850 0.000330152 11 1 -0.000207682 0.000110039 -0.000440675 12 1 -0.000990714 0.000553242 0.000075532 13 1 -0.000415779 -0.000748386 -0.000669451 14 1 -0.000726540 0.000752845 0.000389774 15 1 -0.000006280 -0.000968845 -0.000048871 16 1 0.000990229 0.000596035 0.000366743 ------------------------------------------------------------------- Cartesian Forces: Max 0.001909722 RMS 0.000731171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002802838 RMS 0.000568074 Search for a local minimum. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.34D-03 DEPred=-9.64D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 4.85D-01 DXNew= 5.0454D-01 1.4550D+00 Trust test= 1.39D+00 RLast= 4.85D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00123 0.01127 0.01396 0.01866 0.02082 Eigenvalues --- 0.02897 0.03018 0.03778 0.03945 0.04482 Eigenvalues --- 0.05089 0.05252 0.05490 0.06710 0.07381 Eigenvalues --- 0.09014 0.09312 0.09679 0.10808 0.11408 Eigenvalues --- 0.12135 0.12888 0.13358 0.15954 0.15985 Eigenvalues --- 0.16277 0.19119 0.26826 0.29423 0.31165 Eigenvalues --- 0.35310 0.35321 0.35525 0.35738 0.36422 Eigenvalues --- 0.36555 0.36609 0.36700 0.36795 0.36810 Eigenvalues --- 0.60605 0.60905 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.27485451D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.27353 -2.27353 Iteration 1 RMS(Cart)= 0.15434796 RMS(Int)= 0.10731667 Iteration 2 RMS(Cart)= 0.10553655 RMS(Int)= 0.02816568 Iteration 3 RMS(Cart)= 0.02682174 RMS(Int)= 0.01081992 Iteration 4 RMS(Cart)= 0.00061422 RMS(Int)= 0.01080806 Iteration 5 RMS(Cart)= 0.00000488 RMS(Int)= 0.01080806 Iteration 6 RMS(Cart)= 0.00000011 RMS(Int)= 0.01080806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48650 -0.00007 -0.00190 0.00163 -0.00024 2.48626 R2 8.02714 0.00055 0.24988 0.14515 0.39506 8.42221 R3 2.02848 0.00004 -0.00014 0.00042 0.00028 2.02875 R4 2.02994 0.00007 -0.00193 0.00121 -0.00072 2.02922 R5 2.85265 0.00005 -0.00307 -0.00424 -0.00153 2.85112 R6 2.03457 0.00023 -0.00125 0.00250 0.00124 2.03581 R7 2.95737 -0.00280 0.00181 -0.03122 -0.03407 2.92330 R8 2.05201 0.00049 -0.00266 0.00538 0.00271 2.05472 R9 2.04783 -0.00014 -0.00103 -0.00100 -0.00203 2.04580 R10 2.85372 0.00016 -0.00259 0.00681 -0.00002 2.85370 R11 2.04765 0.00041 -0.00268 0.00465 0.00196 2.04961 R12 2.05122 -0.00017 -0.00111 -0.00121 -0.00232 2.04890 R13 2.48471 0.00076 -0.00134 0.00253 0.00475 2.48945 R14 2.03188 0.00001 -0.00108 0.00040 -0.00068 2.03120 R15 2.03132 0.00003 -0.00020 0.00036 0.00016 2.03147 R16 2.02825 0.00003 -0.00093 0.00052 -0.00041 2.02784 A1 1.10748 -0.00014 -0.00827 -0.01511 -0.05052 1.05696 A2 2.13001 0.00055 -0.00079 -0.01137 -0.00294 2.12707 A3 2.12485 -0.00069 0.00482 0.01124 0.00865 2.13349 A4 2.14287 0.00129 0.03469 0.06628 0.10654 2.24941 A5 1.49443 -0.00093 -0.02685 -0.04250 -0.05296 1.44147 A6 2.02830 0.00014 -0.00409 0.00008 -0.00627 2.02203 A7 2.16344 -0.00002 0.01547 0.00871 0.02288 2.18632 A8 2.09092 0.00035 -0.00548 0.00208 -0.00445 2.08646 A9 2.02848 -0.00032 -0.01078 -0.01048 -0.02080 2.00767 A10 1.97133 -0.00026 -0.02237 -0.02666 -0.07538 1.89595 A11 1.91121 0.00020 -0.00980 0.02881 0.02493 1.93614 A12 1.90535 0.00056 0.02383 0.00257 0.03441 1.93976 A13 1.89300 -0.00028 -0.00610 -0.00168 0.00929 1.90229 A14 1.90206 -0.00040 0.01282 -0.01385 -0.00299 1.89907 A15 1.87863 0.00018 0.00282 0.01243 0.01138 1.89001 A16 1.96111 0.00019 -0.00093 -0.01352 -0.06740 1.89371 A17 1.89093 0.00022 -0.01001 0.00660 0.01743 1.90835 A18 1.91033 -0.00098 0.01187 -0.02354 -0.00244 1.90790 A19 1.91518 -0.00015 -0.01893 0.02474 0.02045 1.93563 A20 1.91009 0.00054 0.01906 -0.00035 0.03490 1.94499 A21 1.87411 0.00018 -0.00113 0.00698 -0.00116 1.87295 A22 2.18615 -0.00048 -0.01066 -0.01035 -0.00473 2.18142 A23 2.01658 0.00047 0.00795 0.00906 0.00739 2.02397 A24 2.07985 0.00002 0.00185 0.00149 -0.00420 2.07565 A25 0.92817 -0.00105 -0.04422 -0.04835 -0.09323 0.83493 A26 1.88948 0.00097 0.01493 0.03518 0.03667 1.92615 A27 1.88557 0.00028 0.00729 0.00912 0.02880 1.91437 A28 2.13119 0.00051 0.00141 -0.01068 -0.01014 2.12105 A29 2.12069 -0.00015 -0.00389 0.00827 0.00656 2.12725 A30 2.03124 -0.00036 0.00233 0.00244 0.00320 2.03444 D1 1.11389 -0.00039 -0.13128 -0.07054 -0.20261 0.91128 D2 -1.99813 -0.00083 -0.07183 -0.08332 -0.14871 -2.14684 D3 3.09758 0.00096 -0.09292 0.00575 -0.09441 3.00317 D4 -0.01444 0.00052 -0.03347 -0.00703 -0.04050 -0.05494 D5 -0.03514 0.00051 -0.08166 0.01342 -0.06453 -0.09966 D6 3.13603 0.00007 -0.02221 0.00064 -0.01062 3.12541 D7 0.30169 0.00073 0.16749 0.10773 0.27196 0.57365 D8 -1.73830 0.00074 0.17523 0.14425 0.31167 -1.42663 D9 2.33120 0.00036 0.15799 0.11223 0.26085 2.59206 D10 -1.66286 0.00049 0.18191 0.14713 0.33601 -1.32685 D11 2.58033 0.00049 0.18964 0.18365 0.37573 2.95606 D12 0.36665 0.00012 0.17240 0.15163 0.32491 0.69156 D13 2.55158 0.00062 0.19597 0.15899 0.35593 2.90750 D14 0.51158 0.00062 0.20371 0.19550 0.39564 0.90723 D15 -1.70210 0.00025 0.18647 0.16349 0.34482 -1.35727 D16 -2.10853 -0.00034 -0.08217 -0.06469 -0.12635 -2.23488 D17 2.06309 0.00004 -0.05210 -0.06512 -0.10535 1.95774 D18 0.01043 -0.00062 -0.06372 -0.09826 -0.15651 -0.14608 D19 1.00446 0.00009 -0.13967 -0.05215 -0.17788 0.82657 D20 -1.10710 0.00047 -0.10960 -0.05258 -0.15689 -1.26399 D21 3.12341 -0.00018 -0.12122 -0.08572 -0.20805 2.91537 D22 0.70736 0.00077 0.31262 0.19733 0.50466 1.21202 D23 2.82619 0.00085 0.28123 0.22428 0.49903 -2.95797 D24 -1.41850 0.00064 0.28081 0.22339 0.50618 -0.91233 D25 2.82923 0.00066 0.28093 0.21527 0.49433 -2.95963 D26 -1.33513 0.00074 0.24954 0.24222 0.48870 -0.84643 D27 0.70337 0.00054 0.24912 0.24133 0.49584 1.19921 D28 -1.41345 0.00050 0.28796 0.22154 0.51148 -0.90198 D29 0.70538 0.00058 0.25656 0.24849 0.50584 1.21122 D30 2.74387 0.00038 0.25614 0.24760 0.51299 -3.02633 D31 1.70771 0.00065 -0.14290 -0.06170 -0.19750 1.51022 D32 -1.39564 0.00032 -0.11023 -0.06799 -0.16423 -1.55987 D33 -0.39719 0.00035 -0.11633 -0.07822 -0.18888 -0.58608 D34 2.78263 0.00002 -0.08366 -0.08450 -0.15562 2.62702 D35 -2.44947 -0.00009 -0.11521 -0.10096 -0.22203 -2.67150 D36 0.73036 -0.00042 -0.08253 -0.10725 -0.18876 0.54160 D37 -1.54884 -0.00036 0.00015 -0.02102 0.00527 -1.54357 D38 0.01425 -0.00006 -0.00804 0.00567 0.00811 0.02237 D39 -3.11437 -0.00023 0.01442 0.00231 0.02809 -3.08629 D40 1.55324 -0.00001 -0.03355 -0.01439 -0.02867 1.52457 D41 3.11634 0.00029 -0.04173 0.01231 -0.02583 3.09051 D42 -0.01229 0.00012 -0.01927 0.00895 -0.00585 -0.01814 Item Value Threshold Converged? Maximum Force 0.002803 0.000450 NO RMS Force 0.000568 0.000300 NO Maximum Displacement 0.877051 0.001800 NO RMS Displacement 0.265197 0.001200 NO Predicted change in Energy=-1.524871D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052526 -0.340450 0.173290 2 6 0 -0.714994 -1.446349 0.436200 3 6 0 -1.662899 -2.140008 -0.510711 4 6 0 -3.004901 -2.379295 0.220598 5 6 0 -3.679220 -1.044968 0.433454 6 6 0 -4.465804 -0.448473 -0.438856 7 1 0 0.510784 0.175790 0.927432 8 1 0 -0.655650 -1.879868 1.420643 9 1 0 -3.433421 -0.533805 1.346489 10 1 0 -4.701187 -0.901146 -1.385074 11 1 0 -4.880018 0.524416 -0.256033 12 1 0 -0.069156 0.120489 -0.796421 13 1 0 -1.259548 -3.097166 -0.832278 14 1 0 -1.847472 -1.536366 -1.390231 15 1 0 -3.627361 -3.036514 -0.376878 16 1 0 -2.815460 -2.882292 1.162225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315674 0.000000 3 C 2.509893 1.508750 0.000000 4 C 3.588265 2.482045 1.546946 0.000000 5 C 3.703639 2.991279 2.481151 1.510113 0.000000 6 C 4.456839 3.978700 3.274558 2.509421 1.317363 7 H 1.073570 2.091692 3.486556 4.403194 4.392084 8 H 2.071100 1.077306 2.193707 2.684868 3.288401 9 H 3.583886 3.008523 3.027182 2.203882 1.074867 10 H 4.934869 4.416336 3.395657 2.764144 2.090967 11 H 4.923108 4.659456 4.184958 3.489238 2.092911 12 H 1.073816 2.095577 2.780556 3.987712 3.987913 13 H 3.172940 2.151923 1.087313 2.161051 3.415904 14 H 2.663953 2.150921 1.082592 2.155213 2.631083 15 H 4.511196 3.416373 2.163503 1.084606 2.150716 16 H 3.882365 2.645941 2.162891 1.084230 2.157069 6 7 8 9 10 6 C 0.000000 7 H 5.198354 0.000000 8 H 4.474808 2.414448 0.000000 9 H 2.064111 4.029379 3.087620 0.000000 10 H 1.075010 5.802769 5.019593 3.033745 0.000000 11 H 1.073085 5.530179 5.141704 2.404278 1.827277 12 H 4.447706 1.819631 3.043152 4.042085 4.779745 13 H 4.177371 4.116175 2.631000 4.005443 4.119826 14 H 2.990701 3.723495 3.072368 3.318133 2.923564 15 H 2.721173 5.398553 3.660599 3.044858 2.594100 16 H 3.348219 4.524478 2.395082 2.435410 3.737597 11 12 13 14 15 11 H 0.000000 12 H 4.857939 0.000000 13 H 5.153224 3.430979 0.000000 14 H 3.837912 2.502036 1.758710 0.000000 15 H 3.776768 4.775302 2.411971 2.538766 0.000000 16 H 4.228418 4.516102 2.538715 3.043608 1.746942 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 -2.225354 -0.941076 -0.071633 2 6 0 -1.579940 0.156776 0.258762 3 6 0 -0.544583 0.848477 -0.593243 4 6 0 0.727928 1.070172 0.257997 5 6 0 1.368918 -0.271787 0.520145 6 6 0 2.225918 -0.869206 -0.282404 7 1 0 -2.858795 -1.457520 0.624493 8 1 0 -1.724200 0.583744 1.237269 9 1 0 1.037385 -0.787211 1.403187 10 1 0 2.549576 -0.411934 -1.199898 11 1 0 2.613657 -1.847146 -0.070739 12 1 0 -2.125195 -1.395176 -1.039539 13 1 0 -0.909116 1.811583 -0.942229 14 1 0 -0.286526 0.249494 -1.457321 15 1 0 1.407334 1.725916 -0.275648 16 1 0 0.458562 1.568115 1.182685 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1755393 2.1437154 1.8345355 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0870470870 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= 9.28D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999679 0.019625 0.015694 0.003355 Ang= 2.91 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723187. 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) = -231.688234829 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000527030 0.002133633 0.001118824 2 6 0.001025145 0.004369035 -0.001778621 3 6 0.004958784 -0.006825076 0.002811768 4 6 -0.004074734 0.000632080 -0.008233096 5 6 -0.004234898 0.003501897 0.004866063 6 6 0.002462767 -0.003185366 -0.000324738 7 1 0.003837039 -0.002820846 -0.000717984 8 1 0.000626830 -0.000284429 -0.000321904 9 1 -0.000535926 -0.000511089 0.000884238 10 1 -0.002505608 -0.000522345 0.000362989 11 1 0.000048265 -0.000120568 -0.000082546 12 1 -0.002441278 0.000651931 -0.000104415 13 1 0.001695786 0.000239582 0.001092752 14 1 0.002017579 -0.000175879 0.000242563 15 1 -0.001393389 0.001659615 -0.000417439 16 1 -0.000959333 0.001257827 0.000601545 ------------------------------------------------------------------- Cartesian Forces: Max 0.008233096 RMS 0.002572571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005275578 RMS 0.001674337 Search for a local minimum. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 7.83D-05 DEPred=-1.52D-03 R=-5.13D-02 Trust test=-5.13D-02 RLast= 1.98D+00 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.01025 0.01364 0.01876 0.02198 Eigenvalues --- 0.02751 0.03229 0.03432 0.03615 0.04277 Eigenvalues --- 0.05086 0.05461 0.05636 0.07325 0.07747 Eigenvalues --- 0.08563 0.08797 0.09151 0.10514 0.11904 Eigenvalues --- 0.12140 0.13106 0.13391 0.15402 0.15964 Eigenvalues --- 0.16024 0.18903 0.27012 0.29415 0.30995 Eigenvalues --- 0.35310 0.35320 0.35527 0.35734 0.36423 Eigenvalues --- 0.36555 0.36610 0.36699 0.36795 0.36809 Eigenvalues --- 0.59558 0.60923 RFO step: Lambda=-1.34373478D-03 EMin= 2.28931051D-03 Quartic linear search produced a step of -0.44578. Iteration 1 RMS(Cart)= 0.09126804 RMS(Int)= 0.00485256 Iteration 2 RMS(Cart)= 0.00515355 RMS(Int)= 0.00305430 Iteration 3 RMS(Cart)= 0.00001285 RMS(Int)= 0.00305428 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00305428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48626 -0.00108 0.00011 0.00024 0.00034 2.48660 R2 8.42221 0.00364 -0.17611 0.17375 -0.00154 8.42067 R3 2.02875 0.00015 -0.00012 0.00027 0.00014 2.02890 R4 2.02922 0.00041 0.00032 0.00037 0.00069 2.02991 R5 2.85112 -0.00004 0.00068 0.00099 -0.00133 2.84979 R6 2.03581 -0.00015 -0.00055 -0.00004 -0.00060 2.03522 R7 2.92330 0.00528 0.01519 0.01144 0.02771 2.95101 R8 2.05472 0.00009 -0.00121 0.00052 -0.00069 2.05403 R9 2.04580 -0.00064 0.00090 -0.00140 -0.00049 2.04531 R10 2.85370 0.00029 0.00001 0.00348 0.00488 2.85858 R11 2.04961 0.00002 -0.00087 0.00027 -0.00060 2.04900 R12 2.04890 -0.00023 0.00103 -0.00084 0.00019 2.04909 R13 2.48945 -0.00431 -0.00212 -0.00226 -0.00658 2.48287 R14 2.03120 0.00039 0.00030 0.00038 0.00068 2.03189 R15 2.03147 0.00045 -0.00007 0.00067 0.00060 2.03208 R16 2.02784 -0.00014 0.00018 -0.00033 -0.00015 2.02769 A1 1.05696 0.00065 0.02252 -0.00756 0.02262 1.07958 A2 2.12707 -0.00030 0.00131 -0.00934 -0.01215 2.11492 A3 2.13349 -0.00033 -0.00385 0.00689 0.00636 2.13986 A4 2.24941 0.00243 -0.04749 0.04077 -0.00698 2.24243 A5 1.44147 -0.00170 0.02361 -0.02166 -0.00397 1.43750 A6 2.02203 0.00068 0.00280 0.00242 0.00617 2.02819 A7 2.18632 -0.00041 -0.01020 0.00812 -0.00162 2.18470 A8 2.08646 -0.00009 0.00199 -0.00266 -0.00064 2.08582 A9 2.00767 0.00052 0.00927 -0.00504 0.00394 2.01161 A10 1.89595 0.00325 0.03360 0.01164 0.05076 1.94671 A11 1.93614 -0.00088 -0.01111 -0.00169 -0.01356 1.92258 A12 1.93976 -0.00312 -0.01534 -0.01204 -0.02985 1.90991 A13 1.90229 0.00150 -0.00414 0.00606 -0.00254 1.89976 A14 1.89907 -0.00112 0.00133 -0.00358 -0.00085 1.89823 A15 1.89001 0.00041 -0.00507 -0.00020 -0.00453 1.88548 A16 1.89371 0.00242 0.03004 0.02019 0.06422 1.95793 A17 1.90835 0.00111 -0.00777 0.00738 -0.00648 1.90187 A18 1.90790 -0.00077 0.00109 -0.00980 -0.01043 1.89747 A19 1.93563 -0.00049 -0.00912 -0.00295 -0.01569 1.91994 A20 1.94499 -0.00307 -0.01556 -0.01661 -0.03713 1.90786 A21 1.87295 0.00082 0.00052 0.00166 0.00393 1.87688 A22 2.18142 -0.00166 0.00211 -0.01121 -0.01436 2.16706 A23 2.02397 0.00034 -0.00330 0.00538 0.00511 2.02908 A24 2.07565 0.00130 0.00187 0.00545 0.00981 2.08546 A25 0.83493 0.00149 0.04156 -0.02617 0.01396 0.84889 A26 1.92615 -0.00022 -0.01634 0.01574 0.00390 1.93005 A27 1.91437 0.00062 -0.01284 0.01061 -0.00519 1.90918 A28 2.12105 0.00043 0.00452 -0.00102 0.00347 2.12452 A29 2.12725 0.00002 -0.00293 -0.00017 -0.00352 2.12374 A30 2.03444 -0.00039 -0.00143 0.00138 0.00037 2.03481 D1 0.91128 -0.00009 0.09032 -0.03386 0.05496 0.96623 D2 -2.14684 -0.00037 0.06629 -0.04004 0.02332 -2.12352 D3 3.00317 0.00320 0.04209 0.01540 0.05880 3.06197 D4 -0.05494 0.00293 0.01806 0.00922 0.02716 -0.02778 D5 -0.09966 0.00155 0.02876 0.01617 0.04324 -0.05642 D6 3.12541 0.00127 0.00474 0.00999 0.01160 3.13701 D7 0.57365 -0.00018 -0.12123 0.04879 -0.07233 0.50132 D8 -1.42663 -0.00093 -0.13894 0.06299 -0.07382 -1.50045 D9 2.59206 -0.00073 -0.11628 0.04072 -0.07327 2.51879 D10 -1.32685 0.00057 -0.14979 0.07921 -0.07335 -1.40020 D11 2.95606 -0.00018 -0.16749 0.09341 -0.07484 2.88121 D12 0.69156 0.00002 -0.14484 0.07113 -0.07429 0.61727 D13 2.90750 0.00045 -0.15866 0.08318 -0.07624 2.83126 D14 0.90723 -0.00030 -0.17637 0.09738 -0.07774 0.82949 D15 -1.35727 -0.00010 -0.15371 0.07510 -0.07719 -1.43446 D16 -2.23488 0.00307 0.05632 0.02360 0.07473 -2.16015 D17 1.95774 -0.00031 0.04696 0.00980 0.05368 2.01142 D18 -0.14608 0.00186 0.06977 0.01929 0.08710 -0.05898 D19 0.82657 0.00331 0.07930 0.02961 0.10499 0.93156 D20 -1.26399 -0.00007 0.06994 0.01581 0.08394 -1.18005 D21 2.91537 0.00210 0.09274 0.02529 0.11736 3.03273 D22 1.21202 -0.00407 -0.22497 0.04153 -0.18423 1.02779 D23 -2.95797 -0.00252 -0.22246 0.05472 -0.16711 -3.12507 D24 -0.91233 -0.00134 -0.22564 0.05532 -0.17195 -1.08428 D25 -2.95963 -0.00227 -0.22036 0.05013 -0.17090 -3.13053 D26 -0.84643 -0.00072 -0.21785 0.06332 -0.15378 -1.00020 D27 1.19921 0.00046 -0.22104 0.06393 -0.15862 1.04059 D28 -0.90198 -0.00156 -0.22801 0.05129 -0.17824 -1.08022 D29 1.21122 -0.00001 -0.22549 0.06448 -0.16112 1.05010 D30 -3.02633 0.00117 -0.22868 0.06509 -0.16596 3.09090 D31 1.51022 0.00214 0.08804 0.01274 0.09861 1.60882 D32 -1.55987 0.00236 0.07321 0.01873 0.08809 -1.47179 D33 -0.58608 -0.00046 0.08420 -0.00737 0.07490 -0.51118 D34 2.62702 -0.00025 0.06937 -0.00139 0.06438 2.69140 D35 -2.67150 0.00086 0.09897 0.00348 0.10321 -2.56829 D36 0.54160 0.00107 0.08415 0.00946 0.09268 0.63428 D37 -1.54357 0.00245 -0.00235 0.01809 0.00825 -1.53532 D38 0.02237 0.00266 -0.00362 0.02621 0.01951 0.04187 D39 -3.08629 0.00058 -0.01252 0.01900 0.00379 -3.08249 D40 1.52457 0.00219 0.01278 0.01192 0.01888 1.54344 D41 3.09051 0.00240 0.01151 0.02003 0.03013 3.12064 D42 -0.01814 0.00032 0.00261 0.01283 0.01442 -0.00373 Item Value Threshold Converged? Maximum Force 0.005276 0.000450 NO RMS Force 0.001674 0.000300 NO Maximum Displacement 0.314584 0.001800 NO RMS Displacement 0.091296 0.001200 NO Predicted change in Energy=-2.539448D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063094 -0.311869 0.132409 2 6 0 -0.699974 -1.417572 0.453771 3 6 0 -1.607822 -2.195611 -0.465288 4 6 0 -3.031128 -2.374873 0.151712 5 6 0 -3.696592 -1.048958 0.447270 6 6 0 -4.487052 -0.417135 -0.390732 7 1 0 0.510918 0.230359 0.859881 8 1 0 -0.624556 -1.800582 1.457526 9 1 0 -3.447024 -0.590545 1.387318 10 1 0 -4.744733 -0.833446 -1.348134 11 1 0 -4.895971 0.547919 -0.160948 12 1 0 -0.100317 0.111693 -0.854035 13 1 0 -1.185868 -3.177040 -0.665808 14 1 0 -1.700497 -1.671852 -1.407908 15 1 0 -3.642118 -2.951995 -0.533341 16 1 0 -2.943006 -2.944498 1.070155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315853 0.000000 3 C 2.508368 1.508046 0.000000 4 C 3.614635 2.538098 1.561609 0.000000 5 C 3.720852 3.019212 2.551575 1.512696 0.000000 6 C 4.456025 4.006997 3.385041 2.499340 1.313878 7 H 1.073646 2.084913 3.482881 4.453630 4.417017 8 H 2.070614 1.076991 2.195467 2.797597 3.320084 9 H 3.619867 3.016914 3.064481 2.209868 1.075228 10 H 4.937793 4.466335 3.532014 2.749906 2.090101 11 H 4.917519 4.674123 4.293192 3.481107 2.087691 12 H 1.074180 2.099666 2.783406 3.972932 3.996711 13 H 3.179147 2.141325 1.086948 2.171818 3.474393 14 H 2.627398 2.128745 1.082333 2.167310 2.795367 15 H 4.496989 3.461944 2.171430 1.084287 2.141522 16 H 4.012979 2.782557 2.168210 1.084333 2.132827 6 7 8 9 10 6 C 0.000000 7 H 5.192589 0.000000 8 H 4.499873 2.402332 0.000000 9 H 2.067169 4.076442 3.071716 0.000000 10 H 1.075329 5.799041 5.077690 3.037391 0.000000 11 H 1.073007 5.511568 5.136136 2.406797 1.827690 12 H 4.442719 1.823512 3.045478 4.088673 4.765293 13 H 4.311677 4.100875 2.591960 4.002262 4.315498 14 H 3.220847 3.694811 3.063484 3.468843 3.158144 15 H 2.675775 5.414439 3.794072 3.050154 2.523470 16 H 3.302399 4.696118 2.614156 2.428110 3.681153 11 12 13 14 15 11 H 0.000000 12 H 4.865075 0.000000 13 H 5.281578 3.468373 0.000000 14 H 4.085749 2.459346 1.755320 0.000000 15 H 3.736338 4.693973 2.470093 2.484659 0.000000 16 H 4.186486 4.596052 2.480963 3.050288 1.749290 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 -2.207999 -0.974829 -0.109610 2 6 0 -1.593835 0.114964 0.298585 3 6 0 -0.615928 0.919517 -0.520313 4 6 0 0.756733 1.068272 0.209273 5 6 0 1.393303 -0.271250 0.507111 6 6 0 2.243304 -0.877810 -0.290296 7 1 0 -2.837644 -1.538962 0.552218 8 1 0 -1.744356 0.462700 1.306718 9 1 0 1.071212 -0.761093 1.408458 10 1 0 2.574670 -0.429478 -1.209822 11 1 0 2.630294 -1.852831 -0.064648 12 1 0 -2.097017 -1.363473 -1.104849 13 1 0 -1.018094 1.909946 -0.717208 14 1 0 -0.453332 0.428856 -1.471239 15 1 0 1.420127 1.665555 -0.406225 16 1 0 0.600674 1.605596 1.138093 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0550956 2.1220044 1.7941829 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8905483827 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= 9.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.006871 0.010268 -0.000152 Ang= 1.42 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 -0.013247 -0.005411 -0.003627 Ang= -1.69 deg. Keep R1 ints in memory in canonical form, NReq=4723057. 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) = -231.690404622 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039605 0.000927554 0.002118074 2 6 -0.002362418 0.000578954 0.001237528 3 6 -0.002306587 0.001541288 0.000414623 4 6 0.001661125 -0.000800837 0.000200590 5 6 0.005243838 0.000615862 -0.000924778 6 6 -0.001604815 0.000611482 -0.001830805 7 1 0.002549030 -0.000964200 -0.001098339 8 1 0.000680238 -0.000252960 0.000302414 9 1 0.000210034 -0.000384404 -0.000132605 10 1 -0.000826692 0.000242544 0.000256620 11 1 -0.001131363 -0.000196309 -0.000179289 12 1 -0.001736816 -0.000230108 0.000092444 13 1 -0.000605014 -0.000216839 0.000943261 14 1 -0.000408915 -0.000256417 -0.001192398 15 1 0.000377057 0.000271859 -0.000483925 16 1 0.000300904 -0.001487471 0.000276583 ------------------------------------------------------------------- Cartesian Forces: Max 0.005243838 RMS 0.001287953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004238585 RMS 0.000885795 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 4 DE= -2.09D-03 DEPred=-2.54D-03 R= 8.24D-01 TightC=F SS= 1.41D+00 RLast= 1.39D+00 DXNew= 4.2426D-01 4.1585D+00 Trust test= 8.24D-01 RLast= 1.39D+00 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.01050 0.01381 0.01887 0.02178 Eigenvalues --- 0.02771 0.03109 0.03450 0.03664 0.04333 Eigenvalues --- 0.05005 0.05349 0.05521 0.07392 0.07505 Eigenvalues --- 0.08850 0.09176 0.09643 0.10587 0.11897 Eigenvalues --- 0.12204 0.13040 0.13478 0.15529 0.16023 Eigenvalues --- 0.16044 0.18861 0.26884 0.29528 0.31047 Eigenvalues --- 0.35317 0.35351 0.35568 0.35735 0.36420 Eigenvalues --- 0.36556 0.36611 0.36700 0.36795 0.36808 Eigenvalues --- 0.60155 0.60960 RFO step: Lambda=-6.80494258D-04 EMin= 1.68469036D-03 Quartic linear search produced a step of 0.07235. Iteration 1 RMS(Cart)= 0.03400627 RMS(Int)= 0.00064230 Iteration 2 RMS(Cart)= 0.00055592 RMS(Int)= 0.00043445 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00043445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48660 0.00003 0.00001 -0.00003 0.00006 2.48666 R2 8.42067 -0.00007 0.02847 0.04869 0.07696 8.49763 R3 2.02890 0.00013 0.00003 0.00036 0.00039 2.02929 R4 2.02991 -0.00012 0.00000 -0.00066 -0.00066 2.02924 R5 2.84979 0.00040 -0.00021 0.00148 0.00176 2.85155 R6 2.03522 0.00042 0.00005 0.00091 0.00096 2.03617 R7 2.95101 -0.00424 -0.00046 -0.01469 -0.01522 2.93579 R8 2.05403 -0.00021 0.00015 -0.00115 -0.00100 2.05304 R9 2.04531 0.00095 -0.00018 0.00242 0.00224 2.04755 R10 2.85858 -0.00006 0.00035 -0.00125 -0.00107 2.85751 R11 2.04900 -0.00005 0.00010 -0.00069 -0.00059 2.04841 R12 2.04909 0.00104 -0.00015 0.00275 0.00260 2.05169 R13 2.48287 0.00311 -0.00013 0.00450 0.00471 2.48758 R14 2.03189 -0.00023 0.00000 -0.00081 -0.00081 2.03107 R15 2.03208 -0.00012 0.00006 -0.00032 -0.00026 2.03181 R16 2.02769 0.00022 -0.00004 0.00039 0.00035 2.02804 A1 1.07958 -0.00009 -0.00202 -0.00743 -0.01045 1.06913 A2 2.11492 0.00072 -0.00109 0.00447 0.00400 2.11891 A3 2.13986 -0.00109 0.00109 -0.00494 -0.00457 2.13528 A4 2.24243 0.00235 0.00720 0.03586 0.04306 2.28549 A5 1.43750 -0.00165 -0.00412 -0.01808 -0.02121 1.41629 A6 2.02819 0.00039 -0.00001 0.00061 0.00068 2.02887 A7 2.18470 -0.00021 0.00154 -0.00066 0.00079 2.18549 A8 2.08582 -0.00020 -0.00037 -0.00079 -0.00121 2.08461 A9 2.01161 0.00043 -0.00122 0.00231 0.00106 2.01267 A10 1.94671 0.00009 -0.00178 -0.00397 -0.00643 1.94028 A11 1.92258 -0.00014 0.00082 -0.00585 -0.00510 1.91748 A12 1.90991 0.00075 0.00033 0.01466 0.01531 1.92522 A13 1.89976 -0.00094 0.00049 -0.01034 -0.00937 1.89039 A14 1.89823 0.00007 -0.00028 0.00390 0.00343 1.90166 A15 1.88548 0.00018 0.00050 0.00178 0.00221 1.88769 A16 1.95793 -0.00104 -0.00023 -0.01388 -0.01599 1.94194 A17 1.90187 0.00022 0.00079 -0.00349 -0.00197 1.89990 A18 1.89747 -0.00038 -0.00093 0.00345 0.00283 1.90030 A19 1.91994 0.00013 0.00034 -0.00259 -0.00195 1.91799 A20 1.90786 0.00125 -0.00016 0.01683 0.01739 1.92524 A21 1.87688 -0.00015 0.00020 0.00025 0.00020 1.87709 A22 2.16706 -0.00014 -0.00138 -0.00046 -0.00104 2.16602 A23 2.02908 -0.00031 0.00090 -0.00154 -0.00114 2.02794 A24 2.08546 0.00049 0.00041 0.00289 0.00286 2.08832 A25 0.84889 -0.00121 -0.00574 -0.02527 -0.03078 0.81811 A26 1.93005 0.00121 0.00294 0.01506 0.01716 1.94721 A27 1.90918 0.00062 0.00171 0.01081 0.01286 1.92205 A28 2.12452 0.00036 -0.00048 -0.00075 -0.00100 2.12352 A29 2.12374 0.00045 0.00022 0.00231 0.00264 2.12637 A30 2.03481 -0.00081 0.00026 -0.00148 -0.00158 2.03323 D1 0.96623 -0.00065 -0.01068 -0.01335 -0.02376 0.94247 D2 -2.12352 -0.00144 -0.00907 -0.03458 -0.04320 -2.16672 D3 3.06197 0.00194 -0.00258 0.02557 0.02285 3.08482 D4 -0.02778 0.00115 -0.00097 0.00433 0.00342 -0.02437 D5 -0.05642 0.00092 -0.00154 0.01790 0.01652 -0.03990 D6 3.13701 0.00013 0.00007 -0.00334 -0.00291 3.13410 D7 0.50132 -0.00019 0.01444 0.01720 0.03149 0.53281 D8 -1.50045 0.00031 0.01721 0.03041 0.04737 -1.45308 D9 2.51879 -0.00004 0.01357 0.01234 0.02536 2.54414 D10 -1.40020 -0.00038 0.01900 0.02672 0.04603 -1.35417 D11 2.88121 0.00011 0.02177 0.03993 0.06191 2.94313 D12 0.61727 -0.00024 0.01813 0.02186 0.03990 0.65716 D13 2.83126 -0.00015 0.02024 0.03142 0.05187 2.88313 D14 0.82949 0.00035 0.02300 0.04463 0.06776 0.89725 D15 -1.43446 0.00000 0.01936 0.02656 0.04574 -1.38872 D16 -2.16015 -0.00106 -0.00373 -0.01327 -0.01630 -2.17645 D17 2.01142 0.00016 -0.00374 0.00642 0.00306 2.01449 D18 -0.05898 -0.00043 -0.00502 -0.00119 -0.00595 -0.06493 D19 0.93156 -0.00032 -0.00527 0.00708 0.00236 0.93392 D20 -1.18005 0.00091 -0.00528 0.02677 0.02172 -1.15833 D21 3.03273 0.00032 -0.00656 0.01916 0.01271 3.04544 D22 1.02779 0.00097 0.02318 0.03687 0.06008 1.08787 D23 -3.12507 0.00060 0.02402 0.02199 0.04593 -3.07915 D24 -1.08428 0.00033 0.02418 0.02228 0.04665 -1.03763 D25 -3.13053 0.00022 0.02340 0.01999 0.04348 -3.08705 D26 -1.00020 -0.00016 0.02423 0.00511 0.02933 -0.97088 D27 1.04059 -0.00043 0.02440 0.00540 0.03005 1.07064 D28 -1.08022 -0.00006 0.02411 0.01852 0.04279 -1.03743 D29 1.05010 -0.00044 0.02494 0.00364 0.02863 1.07874 D30 3.09090 -0.00071 0.02511 0.00393 0.02936 3.12025 D31 1.60882 0.00090 -0.00716 0.01643 0.00964 1.61846 D32 -1.47179 0.00002 -0.00551 -0.00067 -0.00556 -1.47735 D33 -0.51118 0.00124 -0.00825 0.03208 0.02408 -0.48709 D34 2.69140 0.00035 -0.00660 0.01498 0.00888 2.70028 D35 -2.56829 0.00060 -0.00860 0.02325 0.01450 -2.55379 D36 0.63428 -0.00029 -0.00695 0.00615 -0.00070 0.63358 D37 -1.53532 -0.00121 0.00098 -0.02089 -0.01887 -1.55419 D38 0.04187 -0.00049 0.00200 -0.01363 -0.01127 0.03060 D39 -3.08249 -0.00095 0.00231 -0.01867 -0.01591 -3.09840 D40 1.54344 -0.00033 -0.00071 -0.00342 -0.00331 1.54013 D41 3.12064 0.00039 0.00031 0.00384 0.00429 3.12493 D42 -0.00373 -0.00006 0.00062 -0.00121 -0.00035 -0.00408 Item Value Threshold Converged? Maximum Force 0.004239 0.000450 NO RMS Force 0.000886 0.000300 NO Maximum Displacement 0.091350 0.001800 NO RMS Displacement 0.034074 0.001200 NO Predicted change in Energy=-3.591153D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046916 -0.321630 0.154771 2 6 0 -0.694858 -1.426812 0.455261 3 6 0 -1.621202 -2.172439 -0.473685 4 6 0 -3.023597 -2.363573 0.166848 5 6 0 -3.690653 -1.032995 0.433560 6 6 0 -4.506849 -0.434649 -0.408249 7 1 0 0.558057 0.187495 0.881382 8 1 0 -0.600322 -1.843898 1.444251 9 1 0 -3.432032 -0.549500 1.357972 10 1 0 -4.775317 -0.881786 -1.348475 11 1 0 -4.930095 0.528914 -0.198131 12 1 0 -0.102224 0.130388 -0.817715 13 1 0 -1.210582 -3.153556 -0.695290 14 1 0 -1.731134 -1.633688 -1.407320 15 1 0 -3.636733 -2.955919 -0.502620 16 1 0 -2.914379 -2.922357 1.091290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315884 0.000000 3 C 2.509747 1.508978 0.000000 4 C 3.609752 2.526604 1.553553 0.000000 5 C 3.722981 3.021648 2.530624 1.512131 0.000000 6 C 4.496751 4.032532 3.369148 2.500305 1.316372 7 H 1.073854 2.087429 3.486354 4.454969 4.443161 8 H 2.070342 1.077497 2.197411 2.788204 3.351001 9 H 3.599809 3.012754 3.044340 2.208270 1.074798 10 H 4.993125 4.494515 3.518449 2.749623 2.091652 11 H 4.969246 4.710522 4.280422 3.483451 2.091604 12 H 1.073829 2.096797 2.780048 3.965303 3.974415 13 H 3.177504 2.138080 1.086420 2.157401 3.452801 14 H 2.645414 2.141465 1.083518 2.163608 2.754884 15 H 4.500937 3.451136 2.162648 1.083973 2.139387 16 H 3.982863 2.750903 2.164217 1.085708 2.145903 6 7 8 9 10 6 C 0.000000 7 H 5.263410 0.000000 8 H 4.547383 2.405248 0.000000 9 H 2.070738 4.085475 3.114722 0.000000 10 H 1.075190 5.878818 5.114251 3.039685 0.000000 11 H 1.073191 5.603724 5.203325 2.414255 1.826834 12 H 4.459557 1.823777 3.043419 4.035280 4.810821 13 H 4.282549 4.095925 2.581716 3.991470 4.277257 14 H 3.184405 3.714196 3.074797 3.422770 3.136219 15 H 2.668860 5.421511 3.774479 3.048698 2.512742 16 H 3.312593 4.666161 2.577309 2.443263 3.685034 11 12 13 14 15 11 H 0.000000 12 H 4.883753 0.000000 13 H 5.257616 3.468103 0.000000 14 H 4.046274 2.472437 1.757259 0.000000 15 H 3.729552 4.702907 2.441801 2.489596 0.000000 16 H 4.199641 4.568564 2.479566 3.050212 1.750277 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 -2.224317 -0.965626 -0.104756 2 6 0 -1.601496 0.125818 0.285622 3 6 0 -0.597580 0.896154 -0.536418 4 6 0 0.745705 1.059052 0.226850 5 6 0 1.384274 -0.282968 0.505688 6 6 0 2.267621 -0.858116 -0.282815 7 1 0 -2.890211 -1.494751 0.550815 8 1 0 -1.778786 0.511222 1.276092 9 1 0 1.046707 -0.794705 1.388503 10 1 0 2.616253 -0.382258 -1.181730 11 1 0 2.669010 -1.830196 -0.069069 12 1 0 -2.087604 -1.386268 -1.083264 13 1 0 -0.985367 1.886083 -0.759958 14 1 0 -0.409968 0.387280 -1.474427 15 1 0 1.415082 1.669464 -0.368405 16 1 0 0.559638 1.588242 1.156419 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1709384 2.1020521 1.7892100 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9926847701 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= 9.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001264 0.003160 -0.000035 Ang= 0.39 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723057. 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) = -231.690853216 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095149 0.000779888 0.001706993 2 6 -0.000452106 0.000739227 -0.000273710 3 6 0.000271062 -0.000575996 0.001475627 4 6 -0.000585744 0.000351801 -0.001671897 5 6 0.000403882 0.000479843 -0.000194346 6 6 0.000408150 -0.000852629 0.000282510 7 1 0.001731425 -0.000886011 -0.000972622 8 1 0.000089044 -0.000315530 -0.000156215 9 1 0.000308539 0.000269448 -0.000143686 10 1 -0.000960281 0.000003203 0.000255983 11 1 -0.000327921 -0.000096488 -0.000141308 12 1 -0.001363658 0.000113159 -0.000110302 13 1 0.000821199 -0.000270526 0.000039012 14 1 0.000471499 -0.000062195 0.000268070 15 1 -0.000268887 -0.000015231 -0.000307710 16 1 -0.000451054 0.000338037 -0.000056399 ------------------------------------------------------------------- Cartesian Forces: Max 0.001731425 RMS 0.000664574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001458613 RMS 0.000471562 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -4.49D-04 DEPred=-3.59D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-01 DXNew= 7.1352D-01 6.8982D-01 Trust test= 1.25D+00 RLast= 2.30D-01 DXMaxT set to 6.90D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00186 0.00708 0.01255 0.01700 0.02167 Eigenvalues --- 0.02726 0.03035 0.03263 0.03470 0.04193 Eigenvalues --- 0.04804 0.05383 0.05618 0.06042 0.07370 Eigenvalues --- 0.08787 0.09082 0.09996 0.10471 0.11841 Eigenvalues --- 0.12181 0.12537 0.13586 0.15044 0.15992 Eigenvalues --- 0.16222 0.18845 0.27355 0.29730 0.31443 Eigenvalues --- 0.35302 0.35410 0.35635 0.36163 0.36463 Eigenvalues --- 0.36569 0.36611 0.36759 0.36795 0.36880 Eigenvalues --- 0.60322 0.62010 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.13074934D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.38199 -0.38199 Iteration 1 RMS(Cart)= 0.06509194 RMS(Int)= 0.00352536 Iteration 2 RMS(Cart)= 0.00452420 RMS(Int)= 0.00062276 Iteration 3 RMS(Cart)= 0.00000729 RMS(Int)= 0.00062273 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48666 -0.00019 0.00002 0.00040 0.00101 2.48767 R2 8.49763 0.00064 0.02940 0.19685 0.22540 8.72303 R3 2.02929 -0.00010 0.00015 -0.00013 0.00002 2.02931 R4 2.02924 0.00022 -0.00025 0.00024 -0.00001 2.02923 R5 2.85155 -0.00046 0.00067 -0.00315 -0.00140 2.85016 R6 2.03617 -0.00001 0.00037 0.00042 0.00079 2.03696 R7 2.93579 0.00018 -0.00582 -0.00120 -0.00655 2.92923 R8 2.05304 0.00055 -0.00038 0.00121 0.00083 2.05386 R9 2.04755 -0.00031 0.00086 0.00012 0.00097 2.04853 R10 2.85751 -0.00019 -0.00041 0.00044 -0.00010 2.85741 R11 2.04841 0.00035 -0.00023 0.00058 0.00035 2.04876 R12 2.05169 -0.00027 0.00099 0.00079 0.00178 2.05347 R13 2.48758 -0.00085 0.00180 -0.00138 0.00118 2.48876 R14 2.03107 0.00007 -0.00031 -0.00043 -0.00074 2.03033 R15 2.03181 0.00001 -0.00010 -0.00006 -0.00016 2.03166 R16 2.02804 0.00002 0.00013 0.00016 0.00030 2.02833 A1 1.06913 0.00011 -0.00399 -0.00372 -0.00828 1.06085 A2 2.11891 0.00034 0.00153 0.00034 0.00206 2.12097 A3 2.13528 -0.00064 -0.00175 -0.00310 -0.00636 2.12892 A4 2.28549 0.00146 0.01645 0.07830 0.09445 2.37995 A5 1.41629 -0.00112 -0.00810 -0.04716 -0.05356 1.36273 A6 2.02887 0.00031 0.00026 0.00297 0.00442 2.03329 A7 2.18549 -0.00026 0.00030 -0.00072 -0.00063 2.18486 A8 2.08461 0.00033 -0.00046 0.00250 0.00173 2.08634 A9 2.01267 -0.00007 0.00041 -0.00084 -0.00075 2.01192 A10 1.94028 0.00066 -0.00246 0.01848 0.01703 1.95731 A11 1.91748 -0.00063 -0.00195 -0.01433 -0.01682 1.90066 A12 1.92522 -0.00043 0.00585 -0.00541 0.00021 1.92543 A13 1.89039 0.00061 -0.00358 0.00003 -0.00366 1.88672 A14 1.90166 -0.00024 0.00131 0.00166 0.00247 1.90412 A15 1.88769 0.00003 0.00085 -0.00071 0.00026 1.88795 A16 1.94194 0.00014 -0.00611 0.01361 0.00708 1.94902 A17 1.89990 0.00055 -0.00075 -0.00045 -0.00084 1.89906 A18 1.90030 -0.00026 0.00108 -0.00182 -0.00088 1.89943 A19 1.91799 -0.00009 -0.00074 -0.00650 -0.00738 1.91060 A20 1.92524 -0.00038 0.00664 -0.00707 -0.00009 1.92515 A21 1.87709 0.00004 0.00008 0.00195 0.00197 1.87905 A22 2.16602 -0.00019 -0.00040 -0.01055 -0.00967 2.15635 A23 2.02794 0.00013 -0.00043 0.00444 0.00329 2.03123 A24 2.08832 0.00007 0.00109 0.00639 0.00681 2.09513 A25 0.81811 -0.00029 -0.01176 -0.05925 -0.07065 0.74746 A26 1.94721 0.00062 0.00656 0.04009 0.04483 1.99204 A27 1.92205 0.00027 0.00491 0.01766 0.02258 1.94462 A28 2.12352 0.00029 -0.00038 -0.00149 -0.00025 2.12327 A29 2.12637 0.00017 0.00101 0.00320 0.00414 2.13052 A30 2.03323 -0.00045 -0.00060 -0.00160 -0.00383 2.02940 D1 0.94247 -0.00026 -0.00908 -0.03275 -0.04086 0.90161 D2 -2.16672 -0.00058 -0.01650 -0.06956 -0.08530 -2.25201 D3 3.08482 0.00144 0.00873 0.05973 0.06877 -3.12960 D4 -0.02437 0.00113 0.00130 0.02292 0.02433 -0.00004 D5 -0.03990 0.00072 0.00631 0.04371 0.04997 0.01007 D6 3.13410 0.00040 -0.00111 0.00690 0.00553 3.13963 D7 0.53281 -0.00009 0.01203 0.03832 0.05007 0.58288 D8 -1.45308 0.00005 0.01810 0.07556 0.09417 -1.35891 D9 2.54414 -0.00007 0.00969 0.02963 0.03833 2.58248 D10 -1.35417 -0.00020 0.01758 0.06354 0.08085 -1.27333 D11 2.94313 -0.00006 0.02365 0.10078 0.12495 3.06807 D12 0.65716 -0.00019 0.01524 0.05485 0.06911 0.72627 D13 2.88313 -0.00001 0.01982 0.08053 0.10101 2.98415 D14 0.89725 0.00013 0.02588 0.11777 0.14511 1.04236 D15 -1.38872 0.00000 0.01747 0.07184 0.08928 -1.29944 D16 -2.17645 0.00050 -0.00623 0.03040 0.02421 -2.15225 D17 2.01449 -0.00027 0.00117 0.02793 0.02908 2.04357 D18 -0.06493 0.00035 -0.00227 0.04112 0.03901 -0.02592 D19 0.93392 0.00082 0.00090 0.06592 0.06701 1.00092 D20 -1.15833 0.00005 0.00830 0.06345 0.07188 -1.08645 D21 3.04544 0.00066 0.00486 0.07664 0.08181 3.12725 D22 1.08787 -0.00044 0.02295 0.02780 0.05111 1.13898 D23 -3.07915 -0.00009 0.01754 0.02804 0.04583 -3.03331 D24 -1.03763 0.00012 0.01782 0.02911 0.04723 -0.99040 D25 -3.08705 -0.00041 0.01661 0.02148 0.03834 -3.04870 D26 -0.97088 -0.00007 0.01120 0.02172 0.03307 -0.93781 D27 1.07064 0.00015 0.01148 0.02279 0.03447 1.10511 D28 -1.03743 -0.00016 0.01634 0.02156 0.03796 -0.99947 D29 1.07874 0.00018 0.01094 0.02180 0.03268 1.11142 D30 3.12025 0.00040 0.01121 0.02287 0.03408 -3.12885 D31 1.61846 0.00115 0.00368 0.07652 0.08054 1.69900 D32 -1.47735 0.00094 -0.00212 0.06949 0.06787 -1.40948 D33 -0.48709 0.00042 0.00920 0.07255 0.08193 -0.40516 D34 2.70028 0.00021 0.00339 0.06553 0.06927 2.76954 D35 -2.55379 0.00066 0.00554 0.07849 0.08411 -2.46968 D36 0.63358 0.00045 -0.00027 0.07146 0.07144 0.70502 D37 -1.55419 -0.00009 -0.00721 -0.02172 -0.02802 -1.58221 D38 0.03060 0.00039 -0.00430 0.00393 -0.00052 0.03008 D39 -3.09840 -0.00015 -0.00608 -0.00714 -0.01254 -3.11094 D40 1.54013 0.00012 -0.00126 -0.01453 -0.01502 1.52512 D41 3.12493 0.00061 0.00164 0.01111 0.01249 3.13741 D42 -0.00408 0.00007 -0.00013 0.00004 0.00047 -0.00361 Item Value Threshold Converged? Maximum Force 0.001459 0.000450 NO RMS Force 0.000472 0.000300 NO Maximum Displacement 0.214074 0.001800 NO RMS Displacement 0.067329 0.001200 NO Predicted change in Energy=-5.245735D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006421 -0.338308 0.190697 2 6 0 -0.660490 -1.446960 0.466455 3 6 0 -1.617152 -2.146498 -0.466407 4 6 0 -3.021823 -2.326041 0.164008 5 6 0 -3.700585 -0.996226 0.403277 6 6 0 -4.579564 -0.468524 -0.423404 7 1 0 0.670584 0.104605 0.896868 8 1 0 -0.516713 -1.925193 1.421713 9 1 0 -3.407335 -0.463034 1.288746 10 1 0 -4.888600 -0.977490 -1.318560 11 1 0 -5.026646 0.490590 -0.243703 12 1 0 -0.118621 0.169466 -0.748810 13 1 0 -1.223444 -3.132193 -0.700195 14 1 0 -1.712484 -1.592038 -1.393021 15 1 0 -3.629807 -2.927331 -0.502482 16 1 0 -2.919732 -2.870830 1.098667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316419 0.000000 3 C 2.509141 1.508239 0.000000 4 C 3.611710 2.537745 1.550084 0.000000 5 C 3.758310 3.073976 2.533805 1.512076 0.000000 6 C 4.616027 4.136221 3.404898 2.494390 1.316995 7 H 1.073865 2.089108 3.487079 4.480960 4.534598 8 H 2.072197 1.077913 2.196574 2.831621 3.469471 9 H 3.575959 3.031407 3.019829 2.210079 1.074405 10 H 5.149959 4.613414 3.577026 2.738878 2.091997 11 H 5.106705 4.829259 4.316073 3.481229 2.094671 12 H 1.073822 2.093638 2.772910 3.935654 3.939112 13 H 3.175000 2.125559 1.086857 2.151952 3.451990 14 H 2.643983 2.141352 1.084033 2.162746 2.744854 15 H 4.506935 3.456469 2.159116 1.084160 2.134144 16 H 3.965534 2.744316 2.161210 1.086649 2.146495 6 7 8 9 10 6 C 0.000000 7 H 5.443864 0.000000 8 H 4.693942 2.409402 0.000000 9 H 2.074996 4.135844 3.242111 0.000000 10 H 1.075106 6.081412 5.246011 3.042508 0.000000 11 H 1.073348 5.823085 5.380438 2.424865 1.824729 12 H 4.518067 1.826282 3.042571 3.920118 4.938909 13 H 4.293634 4.076128 2.541420 3.981166 4.296335 14 H 3.228403 3.714997 3.076294 3.367350 3.235881 15 H 2.637048 5.444647 3.794491 3.054627 2.460167 16 H 3.292844 4.667367 2.602516 2.464015 3.647487 11 12 13 14 15 11 H 0.000000 12 H 4.944387 0.000000 13 H 5.272314 3.481946 0.000000 14 H 4.079454 2.461361 1.758194 0.000000 15 H 3.701393 4.688203 2.423148 2.500439 0.000000 16 H 4.188102 4.528001 2.486285 3.049798 1.752449 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 -2.260012 -0.961598 -0.110214 2 6 0 -1.641456 0.135115 0.273932 3 6 0 -0.601633 0.873742 -0.531042 4 6 0 0.733804 1.027968 0.240698 5 6 0 1.392427 -0.310120 0.489920 6 6 0 2.350564 -0.802157 -0.267937 7 1 0 -3.000620 -1.434139 0.507354 8 1 0 -1.880245 0.572958 1.229531 9 1 0 1.016650 -0.880030 1.319582 10 1 0 2.743117 -0.256034 -1.106690 11 1 0 2.782629 -1.767570 -0.085252 12 1 0 -2.054043 -1.429640 -1.054465 13 1 0 -0.975423 1.868013 -0.761183 14 1 0 -0.413484 0.358503 -1.466059 15 1 0 1.401069 1.657035 -0.337605 16 1 0 0.538188 1.533203 1.182652 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4554433 2.0234683 1.7426226 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.3663072676 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= 9.48D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.004564 0.004126 -0.003240 Ang= -0.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723100. 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) = -231.691548070 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000268289 -0.000517501 0.001235508 2 6 0.001082184 0.000083817 0.000014470 3 6 0.000813791 0.000001656 0.000494516 4 6 -0.001307857 0.000425102 0.000182591 5 6 -0.000306668 -0.000603868 -0.001541053 6 6 0.000031369 -0.000234759 0.001241954 7 1 -0.000165857 0.000352173 -0.000446900 8 1 -0.000098167 0.000074785 -0.000294045 9 1 0.000677089 0.000642144 -0.000294982 10 1 -0.000430585 -0.000000409 0.000132783 11 1 0.000169184 0.000034030 0.000121073 12 1 -0.000208245 0.000133741 -0.000220960 13 1 0.000470568 -0.000104243 -0.000656607 14 1 0.000244459 -0.000337807 0.000476283 15 1 -0.000006783 -0.000339959 0.000000178 16 1 -0.000696192 0.000391099 -0.000444808 ------------------------------------------------------------------- Cartesian Forces: Max 0.001541053 RMS 0.000541826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001420085 RMS 0.000348313 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -6.95D-04 DEPred=-5.25D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 4.87D-01 DXNew= 1.1601D+00 1.4597D+00 Trust test= 1.32D+00 RLast= 4.87D-01 DXMaxT set to 1.16D+00 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00163 0.00531 0.01181 0.01658 0.02216 Eigenvalues --- 0.02607 0.02964 0.03076 0.03214 0.03985 Eigenvalues --- 0.04488 0.05338 0.05582 0.06290 0.07329 Eigenvalues --- 0.08806 0.09182 0.09883 0.10265 0.11978 Eigenvalues --- 0.12491 0.12771 0.13690 0.15188 0.15996 Eigenvalues --- 0.16215 0.18685 0.27457 0.29831 0.31400 Eigenvalues --- 0.35306 0.35411 0.35654 0.36125 0.36480 Eigenvalues --- 0.36575 0.36611 0.36746 0.36794 0.36878 Eigenvalues --- 0.60135 0.61902 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.41009860D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.52746 -0.69204 0.16458 Iteration 1 RMS(Cart)= 0.04259928 RMS(Int)= 0.00094761 Iteration 2 RMS(Cart)= 0.00101233 RMS(Int)= 0.00045903 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00045903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48767 -0.00056 0.00052 -0.00060 0.00030 2.48797 R2 8.72303 0.00017 0.10622 0.02840 0.13407 8.85710 R3 2.02931 -0.00025 -0.00005 -0.00075 -0.00080 2.02851 R4 2.02923 0.00028 0.00010 0.00068 0.00078 2.03002 R5 2.85016 0.00012 -0.00103 0.00177 0.00133 2.85149 R6 2.03696 -0.00031 0.00026 -0.00083 -0.00057 2.03639 R7 2.92923 0.00142 -0.00095 0.00224 0.00168 2.93091 R8 2.05386 0.00041 0.00060 0.00067 0.00127 2.05513 R9 2.04853 -0.00060 0.00014 -0.00113 -0.00099 2.04754 R10 2.85741 -0.00016 0.00012 -0.00151 -0.00138 2.85603 R11 2.04876 0.00019 0.00028 0.00019 0.00047 2.04923 R12 2.05347 -0.00064 0.00051 -0.00123 -0.00072 2.05275 R13 2.48876 -0.00111 -0.00015 -0.00068 -0.00039 2.48837 R14 2.03033 0.00026 -0.00026 0.00070 0.00044 2.03077 R15 2.03166 0.00001 -0.00004 -0.00007 -0.00011 2.03154 R16 2.02833 -0.00002 0.00010 0.00009 0.00019 2.02853 A1 1.06085 0.00026 -0.00265 0.00460 0.00155 1.06241 A2 2.12097 0.00000 0.00043 0.00594 0.00595 2.12692 A3 2.12892 -0.00001 -0.00260 -0.00308 -0.00636 2.12256 A4 2.37995 -0.00016 0.04273 0.00363 0.04615 2.42610 A5 1.36273 -0.00018 -0.02476 -0.00733 -0.03110 1.33163 A6 2.03329 0.00001 0.00222 -0.00286 0.00034 2.03364 A7 2.18486 -0.00014 -0.00046 -0.00348 -0.00397 2.18089 A8 2.08634 0.00016 0.00111 0.00135 0.00227 2.08861 A9 2.01192 -0.00002 -0.00057 0.00214 0.00137 2.01329 A10 1.95731 0.00001 0.01004 0.00326 0.01446 1.97178 A11 1.90066 -0.00022 -0.00803 0.00253 -0.00600 1.89466 A12 1.92543 0.00000 -0.00241 -0.00033 -0.00305 1.92238 A13 1.88672 0.00067 -0.00039 0.00279 0.00212 1.88884 A14 1.90412 -0.00021 0.00074 -0.00336 -0.00295 1.90118 A15 1.88795 -0.00025 -0.00023 -0.00512 -0.00525 1.88270 A16 1.94902 0.00009 0.00637 -0.00321 0.00365 1.95267 A17 1.89906 0.00032 -0.00012 -0.00016 -0.00034 1.89872 A18 1.89943 0.00003 -0.00093 0.00350 0.00238 1.90181 A19 1.91060 0.00001 -0.00357 0.00340 -0.00043 1.91017 A20 1.92515 -0.00028 -0.00291 0.00014 -0.00280 1.92235 A21 1.87905 -0.00016 0.00100 -0.00372 -0.00266 1.87639 A22 2.15635 0.00029 -0.00493 0.00375 -0.00084 2.15551 A23 2.03123 -0.00003 0.00192 -0.00178 -0.00003 2.03121 A24 2.09513 -0.00026 0.00312 -0.00201 0.00094 2.09607 A25 0.74746 -0.00029 -0.03220 -0.02122 -0.05318 0.69429 A26 1.99204 0.00061 0.02082 0.01586 0.03519 2.02723 A27 1.94462 -0.00030 0.00979 -0.00201 0.00787 1.95250 A28 2.12327 0.00018 0.00003 -0.00285 -0.00113 2.12214 A29 2.13052 -0.00009 0.00175 0.00186 0.00313 2.13365 A30 2.02940 -0.00009 -0.00176 0.00099 -0.00200 2.02740 D1 0.90161 0.00008 -0.01764 -0.00492 -0.02190 0.87971 D2 -2.25201 0.00020 -0.03788 -0.00422 -0.04169 -2.29370 D3 -3.12960 -0.00003 0.03251 -0.00036 0.03246 -3.09714 D4 -0.00004 0.00009 0.01227 0.00033 0.01267 0.01263 D5 0.01007 0.00005 0.02364 -0.00200 0.02161 0.03167 D6 3.13963 0.00017 0.00340 -0.00131 0.00182 3.14144 D7 0.58288 -0.00015 0.02123 -0.00071 0.02015 0.60303 D8 -1.35891 0.00020 0.04187 0.02038 0.06299 -1.29592 D9 2.58248 0.00004 0.01605 0.00536 0.02098 2.60346 D10 -1.27333 -0.00043 0.03507 -0.01274 0.02167 -1.25166 D11 3.06807 -0.00008 0.05571 0.00835 0.06450 3.13258 D12 0.72627 -0.00025 0.02989 -0.00667 0.02250 0.74877 D13 2.98415 -0.00022 0.04474 -0.00173 0.04311 3.02726 D14 1.04236 0.00013 0.06539 0.01936 0.08594 1.12831 D15 -1.29944 -0.00003 0.03956 0.00434 0.04394 -1.25550 D16 -2.15225 0.00059 0.01545 0.01254 0.02777 -2.12447 D17 2.04357 -0.00010 0.01484 0.00534 0.02006 2.06363 D18 -0.02592 0.00034 0.02155 0.01024 0.03182 0.00589 D19 1.00092 0.00048 0.03496 0.01188 0.04679 1.04772 D20 -1.08645 -0.00022 0.03434 0.00468 0.03908 -1.04737 D21 3.12725 0.00022 0.04106 0.00958 0.05084 -3.10510 D22 1.13898 -0.00017 0.01707 0.00207 0.01946 1.15843 D23 -3.03331 0.00012 0.01662 0.00418 0.02101 -3.01230 D24 -0.99040 0.00011 0.01723 0.00160 0.01897 -0.97143 D25 -3.04870 0.00000 0.01307 0.00906 0.02237 -3.02634 D26 -0.93781 0.00029 0.01262 0.01116 0.02392 -0.91389 D27 1.10511 0.00028 0.01323 0.00858 0.02188 1.12698 D28 -0.99947 -0.00003 0.01298 0.00268 0.01569 -0.98379 D29 1.11142 0.00025 0.01253 0.00479 0.01724 1.12866 D30 -3.12885 0.00025 0.01315 0.00220 0.01520 -3.11365 D31 1.69900 0.00074 0.04090 0.03470 0.07560 1.77460 D32 -1.40948 0.00066 0.03672 0.03619 0.07294 -1.33654 D33 -0.40516 0.00028 0.03925 0.03469 0.07395 -0.33121 D34 2.76954 0.00019 0.03507 0.03618 0.07130 2.84084 D35 -2.46968 0.00064 0.04198 0.03708 0.07914 -2.39054 D36 0.70502 0.00056 0.03780 0.03857 0.07649 0.78151 D37 -1.58221 -0.00058 -0.01167 -0.02555 -0.03700 -1.61922 D38 0.03008 0.00002 0.00158 -0.00965 -0.00839 0.02170 D39 -3.11094 0.00000 -0.00399 -0.00598 -0.00957 -3.12051 D40 1.52512 -0.00049 -0.00738 -0.02709 -0.03427 1.49084 D41 3.13741 0.00011 0.00588 -0.01119 -0.00566 3.13175 D42 -0.00361 0.00010 0.00030 -0.00751 -0.00684 -0.01045 Item Value Threshold Converged? Maximum Force 0.001420 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.156521 0.001800 NO RMS Displacement 0.042643 0.001200 NO Predicted change in Energy=-1.962179D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013133 -0.347386 0.215678 2 6 0 -0.636819 -1.461730 0.478691 3 6 0 -1.607795 -2.137866 -0.457768 4 6 0 -3.022947 -2.304789 0.154602 5 6 0 -3.701555 -0.972631 0.376008 6 6 0 -4.627889 -0.486977 -0.423979 7 1 0 0.724029 0.069790 0.903328 8 1 0 -0.465994 -1.971080 1.412835 9 1 0 -3.369404 -0.402729 1.224379 10 1 0 -4.971427 -1.032484 -1.284285 11 1 0 -5.083396 0.470750 -0.257946 12 1 0 -0.132948 0.185707 -0.705440 13 1 0 -1.223555 -3.125880 -0.700474 14 1 0 -1.688280 -1.576402 -1.380954 15 1 0 -3.624320 -2.909342 -0.515329 16 1 0 -2.939667 -2.842956 1.094504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316578 0.000000 3 C 2.507340 1.508943 0.000000 4 C 3.612885 2.551350 1.550973 0.000000 5 C 3.770351 3.105216 2.537082 1.511348 0.000000 6 C 4.686975 4.206376 3.442027 2.492998 1.316789 7 H 1.073439 2.092314 3.487654 4.498783 4.577172 8 H 2.073435 1.077611 2.197882 2.869236 3.541294 9 H 3.530170 3.023996 2.990583 2.209590 1.074638 10 H 5.250247 4.699060 3.635798 2.736007 2.091107 11 H 5.183462 4.903994 4.350243 3.481274 2.096362 12 H 1.074238 2.090479 2.763242 3.910798 3.904642 13 H 3.176281 2.122282 1.087527 2.154798 3.454818 14 H 2.637142 2.139392 1.083509 2.160976 2.739476 15 H 4.508775 3.465374 2.159829 1.084408 2.133376 16 H 3.964749 2.755017 2.163466 1.086266 2.143554 6 7 8 9 10 6 C 0.000000 7 H 5.542090 0.000000 8 H 4.785166 2.416797 0.000000 9 H 2.075564 4.133103 3.305303 0.000000 10 H 1.075046 6.199910 5.334261 3.042444 0.000000 11 H 1.073450 5.935951 5.484017 2.428584 1.823629 12 H 4.553704 1.826467 3.041339 3.813804 5.022940 13 H 4.316219 4.071556 2.524586 3.965510 4.332399 14 H 3.277797 3.707712 3.074900 3.315335 3.329301 15 H 2.623614 5.458567 3.817482 3.061809 2.434869 16 H 3.272082 4.684368 2.642074 2.481179 3.614484 11 12 13 14 15 11 H 0.000000 12 H 4.978798 0.000000 13 H 5.294331 3.486554 0.000000 14 H 4.120533 2.445487 1.754965 0.000000 15 H 3.690552 4.669598 2.417610 2.504852 0.000000 16 H 4.171971 4.504473 2.499406 3.049266 1.750634 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 -2.276303 -0.961993 -0.116331 2 6 0 -1.668800 0.139496 0.272305 3 6 0 -0.611514 0.869066 -0.519391 4 6 0 0.729630 1.009138 0.246917 5 6 0 1.394471 -0.329985 0.468074 6 6 0 2.404628 -0.768032 -0.254166 7 1 0 -3.051382 -1.418511 0.469429 8 1 0 -1.942026 0.597325 1.208780 9 1 0 0.980637 -0.945961 1.245352 10 1 0 2.831285 -0.175727 -1.043383 11 1 0 2.849697 -1.731276 -0.091777 12 1 0 -2.028814 -1.444336 -1.043737 13 1 0 -0.977952 1.866971 -0.748793 14 1 0 -0.428753 0.358217 -1.457274 15 1 0 1.392062 1.651334 -0.322916 16 1 0 0.542565 1.495816 1.199874 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6309041 1.9794994 1.7115588 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 217.9268492768 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= 9.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.005363 0.002198 -0.002231 Ang= -0.71 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723045. 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) = -231.691807951 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000499538 -0.000810373 -0.000074343 2 6 0.000960664 -0.000525606 0.000124044 3 6 0.000554109 -0.000057270 -0.000244029 4 6 -0.000451012 0.000355332 0.000748309 5 6 -0.000049209 -0.000569564 -0.001530862 6 6 -0.000280708 0.000000631 0.000705803 7 1 -0.000924903 0.000710740 0.000429425 8 1 -0.000166829 0.000146514 -0.000059906 9 1 0.000536502 0.000290642 -0.000228037 10 1 -0.000555594 -0.000104071 0.000223063 11 1 0.000579291 0.000137619 0.000240869 12 1 0.000415045 0.000162563 -0.000095532 13 1 -0.000074341 0.000093708 -0.000232544 14 1 0.000042635 0.000041259 0.000061076 15 1 0.000136470 -0.000045202 -0.000071832 16 1 -0.000222583 0.000173079 0.000004497 ------------------------------------------------------------------- Cartesian Forces: Max 0.001530862 RMS 0.000452445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001053157 RMS 0.000324883 Search for a local minimum. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -2.60D-04 DEPred=-1.96D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 1.9511D+00 9.4472D-01 Trust test= 1.32D+00 RLast= 3.15D-01 DXMaxT set to 1.16D+00 ITU= 1 1 1 1 -1 1 0 Eigenvalues --- 0.00145 0.00416 0.01137 0.01655 0.02171 Eigenvalues --- 0.02396 0.02843 0.02942 0.03099 0.03778 Eigenvalues --- 0.04339 0.05349 0.05546 0.06519 0.07339 Eigenvalues --- 0.08902 0.09257 0.09554 0.10404 0.12058 Eigenvalues --- 0.12713 0.13013 0.13848 0.15396 0.16006 Eigenvalues --- 0.16246 0.18919 0.27232 0.29899 0.31338 Eigenvalues --- 0.35307 0.35410 0.35648 0.36214 0.36459 Eigenvalues --- 0.36564 0.36611 0.36740 0.36803 0.36843 Eigenvalues --- 0.59880 0.61967 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-3.54332485D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.92036 -1.26197 0.39683 -0.05521 Iteration 1 RMS(Cart)= 0.03469837 RMS(Int)= 0.00078114 Iteration 2 RMS(Cart)= 0.00090506 RMS(Int)= 0.00033999 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00033999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48797 -0.00045 -0.00007 -0.00027 -0.00060 2.48737 R2 8.85710 -0.00028 0.05064 0.01969 0.07053 8.92763 R3 2.02851 -0.00006 -0.00073 0.00020 -0.00053 2.02798 R4 2.03002 0.00011 0.00069 0.00012 0.00081 2.03083 R5 2.85149 0.00001 0.00180 -0.00170 -0.00030 2.85118 R6 2.03639 -0.00015 -0.00074 0.00005 -0.00069 2.03570 R7 2.93091 0.00057 0.00294 -0.00128 0.00163 2.93254 R8 2.05513 -0.00006 0.00083 -0.00069 0.00014 2.05527 R9 2.04754 -0.00003 -0.00112 0.00111 -0.00001 2.04752 R10 2.85603 -0.00015 -0.00129 -0.00152 -0.00257 2.85346 R11 2.04923 -0.00001 0.00028 -0.00011 0.00017 2.04940 R12 2.05275 -0.00010 -0.00113 0.00103 -0.00010 2.05265 R13 2.48837 -0.00030 -0.00050 -0.00038 -0.00106 2.48731 R14 2.03077 0.00014 0.00061 0.00011 0.00072 2.03150 R15 2.03154 0.00005 -0.00007 0.00026 0.00019 2.03173 R16 2.02853 -0.00009 0.00010 -0.00035 -0.00025 2.02827 A1 1.06241 0.00022 0.00368 0.00472 0.00823 1.07063 A2 2.12692 -0.00020 0.00499 -0.00053 0.00427 2.13120 A3 2.12256 0.00038 -0.00393 0.00120 -0.00220 2.12036 A4 2.42610 -0.00105 0.01259 -0.00218 0.01037 2.43647 A5 1.33163 0.00045 -0.01150 -0.00408 -0.01591 1.31572 A6 2.03364 -0.00017 -0.00116 -0.00063 -0.00207 2.03156 A7 2.18089 -0.00016 -0.00340 -0.00158 -0.00486 2.17603 A8 2.08861 0.00011 0.00143 0.00114 0.00266 2.09126 A9 2.01329 0.00006 0.00157 0.00059 0.00225 2.01554 A10 1.97178 -0.00076 0.00714 -0.00361 0.00373 1.97551 A11 1.89466 0.00013 -0.00006 0.00014 -0.00007 1.89459 A12 1.92238 0.00034 -0.00203 -0.00020 -0.00220 1.92018 A13 1.88884 0.00035 0.00269 -0.00028 0.00228 1.89113 A14 1.90118 0.00011 -0.00337 0.00166 -0.00175 1.89943 A15 1.88270 -0.00016 -0.00480 0.00256 -0.00219 1.88051 A16 1.95267 0.00030 0.00006 0.00170 0.00243 1.95511 A17 1.89872 0.00004 -0.00014 -0.00101 -0.00154 1.89719 A18 1.90181 -0.00015 0.00265 -0.00063 0.00202 1.90382 A19 1.91017 -0.00018 0.00202 -0.00117 0.00060 1.91077 A20 1.92235 -0.00008 -0.00159 -0.00199 -0.00374 1.91860 A21 1.87639 0.00005 -0.00311 0.00318 0.00017 1.87656 A22 2.15551 0.00043 0.00247 0.00045 0.00155 2.15706 A23 2.03121 -0.00030 -0.00121 -0.00207 -0.00258 2.02862 A24 2.09607 -0.00013 -0.00130 0.00160 0.00098 2.09706 A25 0.69429 -0.00057 -0.02651 -0.02229 -0.04860 0.64569 A26 2.02723 0.00086 0.01802 0.02139 0.03876 2.06599 A27 1.95250 -0.00057 0.00024 -0.00453 -0.00387 1.94862 A28 2.12214 0.00038 -0.00101 -0.00137 -0.00137 2.12077 A29 2.13365 -0.00041 0.00161 -0.00090 -0.00015 2.13350 A30 2.02740 0.00002 -0.00062 0.00226 0.00152 2.02892 D1 0.87971 0.00042 -0.00751 -0.00468 -0.01239 0.86732 D2 -2.29370 0.00068 -0.01162 0.00130 -0.01049 -2.30419 D3 -3.09714 -0.00072 0.00765 -0.00561 0.00203 -3.09511 D4 0.01263 -0.00047 0.00354 0.00038 0.00394 0.01657 D5 0.03167 -0.00015 0.00373 -0.00223 0.00167 0.03334 D6 3.14144 0.00010 -0.00038 0.00376 0.00357 -3.13817 D7 0.60303 -0.00009 0.00318 0.00924 0.01174 0.61477 D8 -1.29592 0.00032 0.02842 0.03739 0.06617 -1.22975 D9 2.60346 -0.00001 0.00762 0.01541 0.02331 2.62677 D10 -1.25166 -0.00026 -0.00513 0.00464 -0.00114 -1.25280 D11 3.13258 0.00015 0.02010 0.03280 0.05329 -3.09732 D12 0.74877 -0.00018 -0.00070 0.01081 0.01043 0.75920 D13 3.02726 -0.00023 0.00803 0.01090 0.01799 3.04525 D14 1.12831 0.00017 0.03327 0.03905 0.07242 1.20072 D15 -1.25550 -0.00015 0.01247 0.01707 0.02956 -1.22594 D16 -2.12447 0.00031 0.01639 0.01619 0.03260 -2.09188 D17 2.06363 0.00026 0.00870 0.01873 0.02739 2.09102 D18 0.00589 0.00017 0.01563 0.01567 0.03134 0.03723 D19 1.04772 0.00007 0.02031 0.01043 0.03075 1.07847 D20 -1.04737 0.00001 0.01261 0.01297 0.02555 -1.02181 D21 -3.10510 -0.00008 0.01954 0.00990 0.02949 -3.07561 D22 1.15843 0.00020 0.00377 0.00651 0.01044 1.16887 D23 -3.01230 0.00020 0.00622 0.00545 0.01171 -3.00059 D24 -0.97143 0.00020 0.00390 0.00834 0.01217 -0.95926 D25 -3.02634 0.00013 0.00989 0.00423 0.01427 -3.01206 D26 -0.91389 0.00013 0.01234 0.00317 0.01555 -0.89834 D27 1.12698 0.00013 0.01002 0.00606 0.01601 1.14299 D28 -0.98379 0.00020 0.00383 0.00802 0.01198 -0.97180 D29 1.12866 0.00020 0.00629 0.00696 0.01326 1.14192 D30 -3.11365 0.00020 0.00397 0.00985 0.01372 -3.09993 D31 1.77460 0.00042 0.04259 0.02828 0.07056 1.84516 D32 -1.33654 0.00034 0.04364 0.02911 0.07239 -1.26415 D33 -0.33121 0.00028 0.04140 0.02924 0.07050 -0.26070 D34 2.84084 0.00020 0.04245 0.03007 0.07233 2.91318 D35 -2.39054 0.00038 0.04491 0.02725 0.07216 -2.31838 D36 0.78151 0.00030 0.04596 0.02808 0.07399 0.85550 D37 -1.61922 -0.00070 -0.02553 -0.02083 -0.04680 -1.66602 D38 0.02170 -0.00003 -0.00817 0.00421 -0.00409 0.01760 D39 -3.12051 0.00019 -0.00540 0.00179 -0.00373 -3.12423 D40 1.49084 -0.00062 -0.02660 -0.02175 -0.04876 1.44208 D41 3.13175 0.00005 -0.00924 0.00329 -0.00605 3.12570 D42 -0.01045 0.00027 -0.00647 0.00087 -0.00569 -0.01613 Item Value Threshold Converged? Maximum Force 0.001053 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.136747 0.001800 NO RMS Displacement 0.034709 0.001200 NO Predicted change in Energy=-1.162197D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.015882 -0.353907 0.237017 2 6 0 -0.621890 -1.478019 0.486345 3 6 0 -1.596857 -2.139133 -0.456412 4 6 0 -3.020277 -2.289452 0.143142 5 6 0 -3.691851 -0.952815 0.349172 6 6 0 -4.660615 -0.498742 -0.417487 7 1 0 0.733050 0.058705 0.920459 8 1 0 -0.439594 -2.004178 1.408506 9 1 0 -3.315271 -0.351292 1.156655 10 1 0 -5.043790 -1.075741 -1.239794 11 1 0 -5.112327 0.462171 -0.260609 12 1 0 -0.147715 0.194406 -0.672652 13 1 0 -1.222457 -3.130185 -0.702419 14 1 0 -1.663532 -1.573164 -1.377938 15 1 0 -3.618485 -2.894965 -0.528893 16 1 0 -2.953103 -2.819695 1.088758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316262 0.000000 3 C 2.503758 1.508782 0.000000 4 C 3.601862 2.555088 1.551833 0.000000 5 C 3.757467 3.117582 2.538763 1.509986 0.000000 6 C 4.724296 4.252904 3.475487 2.492319 1.316226 7 H 1.073160 2.094239 3.486364 4.495056 4.574855 8 H 2.074425 1.077245 2.198952 2.888331 3.578370 9 H 3.455767 2.995519 2.958261 2.206965 1.075022 10 H 5.319990 4.763884 3.691319 2.734998 2.089896 11 H 5.216525 4.948363 4.377630 3.480103 2.095655 12 H 1.074667 2.089287 2.755391 3.884159 3.862790 13 H 3.181782 2.122143 1.087602 2.157305 3.456110 14 H 2.629657 2.137667 1.083502 2.160442 2.735292 15 H 4.500247 3.466703 2.159518 1.084495 2.132681 16 H 3.952271 2.756366 2.165669 1.086214 2.139621 6 7 8 9 10 6 C 0.000000 7 H 5.585022 0.000000 8 H 4.839174 2.422554 0.000000 9 H 2.075961 4.075880 3.326406 0.000000 10 H 1.075147 6.271009 5.392042 3.042298 0.000000 11 H 1.073316 5.977135 5.541052 2.428944 1.824465 12 H 4.572946 1.825422 3.041411 3.698320 5.089841 13 H 4.338964 4.077592 2.517294 3.944398 4.371739 14 H 3.325560 3.699896 3.073771 3.262725 3.419453 15 H 2.615403 5.455332 3.827841 3.066478 2.417944 16 H 3.251338 4.679876 2.661773 2.495754 3.582528 11 12 13 14 15 11 H 0.000000 12 H 4.988873 0.000000 13 H 5.313314 3.494118 0.000000 14 H 4.157546 2.432989 1.753621 0.000000 15 H 3.684278 4.648777 2.413792 2.507963 0.000000 16 H 4.153756 4.478569 2.509952 3.049824 1.750770 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 -2.275100 -0.966286 -0.122661 2 6 0 -1.686060 0.142684 0.272004 3 6 0 -0.623009 0.874918 -0.509137 4 6 0 0.722900 0.994192 0.254073 5 6 0 1.387897 -0.348349 0.442279 6 6 0 2.442335 -0.740836 -0.240778 7 1 0 -3.057077 -1.430697 0.446995 8 1 0 -1.977248 0.602304 1.201743 9 1 0 0.933544 -1.007207 1.160012 10 1 0 2.905256 -0.105365 -0.974140 11 1 0 2.888544 -1.706837 -0.100252 12 1 0 -2.003538 -1.449015 -1.043604 13 1 0 -0.982992 1.877747 -0.727368 14 1 0 -0.446181 0.374659 -1.453832 15 1 0 1.382453 1.649338 -0.304410 16 1 0 0.543457 1.457139 1.220169 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7446271 1.9605154 1.6953705 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 217.7971849894 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= 9.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.006731 0.001653 -0.002224 Ang= -0.83 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723030. 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) = -231.692037855 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000212413 -0.000027304 -0.000618425 2 6 0.000427022 -0.000518092 0.000068128 3 6 0.000228001 -0.000087214 -0.000548342 4 6 0.000003948 -0.000156498 0.000754794 5 6 0.000875212 -0.000193539 -0.001201330 6 6 -0.000616948 0.000050513 0.000151013 7 1 -0.000970349 0.000560228 0.000889230 8 1 -0.000054035 0.000078757 0.000066789 9 1 0.000147614 -0.000002797 -0.000176887 10 1 -0.000709623 0.000092980 0.000358325 11 1 0.000523148 0.000236744 0.000103286 12 1 0.000622105 -0.000037948 0.000019932 13 1 -0.000366139 0.000098056 0.000018156 14 1 -0.000050730 0.000050527 -0.000045117 15 1 -0.000015879 0.000007844 0.000092752 16 1 0.000169066 -0.000152255 0.000067696 ------------------------------------------------------------------- Cartesian Forces: Max 0.001201330 RMS 0.000413067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001189890 RMS 0.000354503 Search for a local minimum. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -2.30D-04 DEPred=-1.16D-04 R= 1.98D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-01 DXNew= 1.9511D+00 7.7547D-01 Trust test= 1.98D+00 RLast= 2.58D-01 DXMaxT set to 1.16D+00 ITU= 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00116 0.00306 0.01131 0.01646 0.01856 Eigenvalues --- 0.02272 0.02678 0.02900 0.03126 0.03662 Eigenvalues --- 0.04254 0.05336 0.05456 0.06302 0.07442 Eigenvalues --- 0.08878 0.09278 0.09364 0.10563 0.12108 Eigenvalues --- 0.12777 0.13167 0.14084 0.15270 0.16000 Eigenvalues --- 0.16286 0.18173 0.27335 0.29949 0.31854 Eigenvalues --- 0.35303 0.35432 0.35651 0.36239 0.36487 Eigenvalues --- 0.36583 0.36616 0.36771 0.36801 0.37368 Eigenvalues --- 0.60565 0.62901 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.78435396D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.23468 -2.59155 0.04857 0.49475 -0.18645 Iteration 1 RMS(Cart)= 0.06591749 RMS(Int)= 0.00325107 Iteration 2 RMS(Cart)= 0.00357248 RMS(Int)= 0.00166687 Iteration 3 RMS(Cart)= 0.00000834 RMS(Int)= 0.00166686 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00166686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48737 0.00000 -0.00174 0.00183 -0.00088 2.48650 R2 8.92763 -0.00024 0.05462 0.01624 0.07106 8.99869 R3 2.02798 0.00013 -0.00083 0.00091 0.00008 2.02806 R4 2.03083 -0.00013 0.00141 -0.00099 0.00042 2.03125 R5 2.85118 0.00019 -0.00040 0.00197 0.00017 2.85135 R6 2.03570 0.00001 -0.00141 0.00031 -0.00110 2.03460 R7 2.93254 -0.00005 0.00222 0.00183 0.00447 2.93701 R8 2.05527 -0.00022 -0.00058 -0.00023 -0.00081 2.05446 R9 2.04752 0.00007 0.00044 -0.00072 -0.00028 2.04724 R10 2.85346 0.00032 -0.00543 0.00266 -0.00137 2.85209 R11 2.04940 -0.00005 -0.00002 0.00026 0.00025 2.04965 R12 2.05265 0.00014 -0.00003 0.00034 0.00031 2.05295 R13 2.48731 0.00063 -0.00172 0.00186 -0.00010 2.48720 R14 2.03150 -0.00008 0.00154 -0.00099 0.00055 2.03204 R15 2.03173 -0.00007 0.00047 -0.00080 -0.00034 2.03140 R16 2.02827 0.00001 -0.00066 0.00043 -0.00023 2.02804 A1 1.07063 0.00014 0.01843 0.00391 0.02168 1.09232 A2 2.13120 -0.00023 0.00753 -0.00369 0.00500 2.13620 A3 2.12036 0.00040 -0.00154 0.00033 -0.00070 2.11966 A4 2.43647 -0.00119 -0.01438 -0.00430 -0.01859 2.41788 A5 1.31572 0.00061 -0.01189 0.00020 -0.01208 1.30364 A6 2.03156 -0.00016 -0.00599 0.00335 -0.00425 2.02731 A7 2.17603 0.00007 -0.00910 0.00627 -0.00299 2.17304 A8 2.09126 -0.00007 0.00437 -0.00297 0.00150 2.09277 A9 2.01554 0.00001 0.00497 -0.00325 0.00183 2.01737 A10 1.97551 -0.00093 -0.00327 -0.00224 -0.00402 1.97149 A11 1.89459 0.00037 0.00621 0.00054 0.00614 1.90073 A12 1.92018 0.00040 -0.00103 -0.00020 -0.00140 1.91878 A13 1.89113 0.00006 0.00373 -0.00097 0.00243 1.89355 A14 1.89943 0.00022 -0.00297 0.00166 -0.00192 1.89751 A15 1.88051 -0.00009 -0.00268 0.00136 -0.00105 1.87946 A16 1.95511 0.00006 -0.00103 0.00001 0.00207 1.95718 A17 1.89719 0.00014 -0.00342 0.00714 0.00200 1.89918 A18 1.90382 -0.00026 0.00445 -0.00568 -0.00128 1.90254 A19 1.91077 -0.00019 0.00341 -0.00115 0.00112 1.91189 A20 1.91860 0.00025 -0.00410 0.00101 -0.00379 1.91481 A21 1.87656 0.00000 0.00076 -0.00134 -0.00016 1.87640 A22 2.15706 0.00036 0.00655 0.00150 0.00223 2.15928 A23 2.02862 -0.00023 -0.00699 -0.00016 -0.00422 2.02440 A24 2.09706 -0.00012 0.00030 -0.00110 0.00206 2.09912 A25 0.64569 -0.00057 -0.07359 -0.02061 -0.09247 0.55321 A26 2.06599 0.00107 0.06343 0.02431 0.08282 2.14881 A27 1.94862 -0.00066 -0.01602 -0.00598 -0.01972 1.92890 A28 2.12077 0.00060 -0.00277 0.00153 0.00494 2.12571 A29 2.13350 -0.00048 -0.00224 0.00052 -0.00635 2.12715 A30 2.02892 -0.00012 0.00500 -0.00205 0.00141 2.03033 D1 0.86732 0.00050 -0.01171 -0.00008 -0.01263 0.85470 D2 -2.30419 0.00072 0.00969 0.00184 0.01094 -2.29325 D3 -3.09511 -0.00083 -0.02398 -0.00324 -0.02751 -3.12262 D4 0.01657 -0.00061 -0.00259 -0.00132 -0.00395 0.01262 D5 0.03334 -0.00023 -0.01631 -0.00518 -0.02090 0.01244 D6 -3.13817 -0.00002 0.00508 -0.00326 0.00266 -3.13551 D7 0.61477 -0.00007 0.00947 0.00482 0.00989 0.62465 D8 -1.22975 0.00034 0.10519 0.03597 0.14225 -1.08750 D9 2.62677 0.00008 0.03751 0.01722 0.05474 2.68150 D10 -1.25280 -0.00012 -0.02663 0.00551 -0.02381 -1.27661 D11 -3.09732 0.00030 0.06909 0.03666 0.10856 -2.98876 D12 0.75920 0.00004 0.00141 0.01791 0.02105 0.78024 D13 3.04525 -0.00030 0.00334 0.00105 0.00023 3.04547 D14 1.20072 0.00012 0.09906 0.03220 0.13260 1.33332 D15 -1.22594 -0.00014 0.03138 0.01345 0.04508 -1.18086 D16 -2.09188 0.00010 0.05243 0.01974 0.07244 -2.01943 D17 2.09102 0.00037 0.04566 0.02203 0.06771 2.15874 D18 0.03723 0.00003 0.04554 0.02018 0.06617 0.10340 D19 1.07847 -0.00010 0.03180 0.01790 0.04980 1.12827 D20 -1.02181 0.00016 0.02504 0.02018 0.04507 -0.97675 D21 -3.07561 -0.00018 0.02492 0.01834 0.04353 -3.03208 D22 1.16887 0.00024 0.01183 -0.00337 0.00934 1.17821 D23 -3.00059 0.00013 0.01310 0.00004 0.01344 -2.98716 D24 -0.95926 0.00006 0.01457 -0.00072 0.01366 -0.94560 D25 -3.01206 0.00016 0.02020 -0.00478 0.01619 -2.99588 D26 -0.89834 0.00005 0.02148 -0.00138 0.02028 -0.87806 D27 1.14299 -0.00002 0.02295 -0.00214 0.02050 1.16350 D28 -0.97180 0.00020 0.01746 -0.00280 0.01523 -0.95658 D29 1.14192 0.00009 0.01873 0.00060 0.01932 1.16124 D30 -3.09993 0.00003 0.02020 -0.00015 0.01954 -3.08039 D31 1.84516 0.00023 0.10767 0.03075 0.13674 1.98190 D32 -1.26415 0.00005 0.11378 0.02205 0.13431 -1.12984 D33 -0.26070 0.00014 0.11039 0.02252 0.13210 -0.12860 D34 2.91318 -0.00003 0.11650 0.01382 0.12967 3.04284 D35 -2.31838 0.00011 0.10978 0.02424 0.13387 -2.18451 D36 0.85550 -0.00007 0.11589 0.01554 0.13144 0.98694 D37 -1.66602 -0.00092 -0.08626 -0.02864 -0.11568 -1.78170 D38 0.01760 -0.00010 -0.00809 0.00176 -0.00707 0.01053 D39 -3.12423 0.00007 -0.00402 -0.00075 -0.00491 -3.12915 D40 1.44208 -0.00074 -0.09272 -0.01959 -0.11326 1.32883 D41 3.12570 0.00008 -0.01454 0.01081 -0.00465 3.12106 D42 -0.01613 0.00025 -0.01048 0.00830 -0.00249 -0.01862 Item Value Threshold Converged? Maximum Force 0.001190 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.273749 0.001800 NO RMS Displacement 0.065747 0.001200 NO Predicted change in Energy=-2.009144D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004006 -0.359952 0.277490 2 6 0 -0.601492 -1.508201 0.492484 3 6 0 -1.573766 -2.154019 -0.463704 4 6 0 -3.010836 -2.267118 0.117305 5 6 0 -3.661064 -0.916534 0.293340 6 6 0 -4.707502 -0.514028 -0.396055 7 1 0 0.703433 0.060589 0.974419 8 1 0 -0.409503 -2.054646 1.400085 9 1 0 -3.200875 -0.262053 1.011794 10 1 0 -5.175183 -1.140958 -1.133477 11 1 0 -5.139704 0.458033 -0.254490 12 1 0 -0.173483 0.208737 -0.617205 13 1 0 -1.219628 -3.153244 -0.704718 14 1 0 -1.615393 -1.588104 -1.386556 15 1 0 -3.611502 -2.874663 -0.550904 16 1 0 -2.966342 -2.779844 1.074042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315798 0.000000 3 C 2.501481 1.508872 0.000000 4 C 3.571024 2.553753 1.554199 0.000000 5 C 3.707124 3.122612 2.541909 1.509259 0.000000 6 C 4.761901 4.317082 3.537576 2.493098 1.316172 7 H 1.073203 2.096710 3.486879 4.466392 4.524098 8 H 2.074414 1.076662 2.199794 2.908196 3.618401 9 H 3.289383 2.929054 2.898985 2.203750 1.075311 10 H 5.424463 4.867984 3.800671 2.741732 2.092542 11 H 5.235442 5.001941 4.425213 3.478040 2.091872 12 H 1.074890 2.088654 2.750813 3.836657 3.776049 13 H 3.203824 2.126394 1.087176 2.160872 3.458266 14 H 2.626758 2.136626 1.083351 2.161000 2.730902 15 H 4.481283 3.466415 2.163169 1.084625 2.132949 16 H 3.913226 2.747326 2.166931 1.086376 2.136366 6 7 8 9 10 6 C 0.000000 7 H 5.611292 0.000000 8 H 4.906364 2.427764 0.000000 9 H 2.077367 3.917794 3.340047 0.000000 10 H 1.074969 6.359644 5.474073 3.045087 0.000000 11 H 1.073193 5.984181 5.605888 2.425089 1.825007 12 H 4.596588 1.823238 3.041063 3.469925 5.206267 13 H 4.384746 4.104435 2.508668 3.902658 4.458649 14 H 3.419922 3.697208 3.072003 3.166109 3.596679 15 H 2.607257 5.437001 3.838174 3.071867 2.406289 16 H 3.213525 4.641684 2.677619 2.529457 3.526765 11 12 13 14 15 11 H 0.000000 12 H 4.985686 0.000000 13 H 5.348928 3.522072 0.000000 14 H 4.229542 2.428918 1.752483 0.000000 15 H 3.678332 4.618628 2.412950 2.517539 0.000000 16 H 4.119751 4.426285 2.520799 3.049566 1.750906 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 -2.255646 -0.981144 -0.129728 2 6 0 -1.708908 0.146851 0.270306 3 6 0 -0.646565 0.899483 -0.492366 4 6 0 0.708142 0.971174 0.266031 5 6 0 1.366548 -0.381819 0.383387 6 6 0 2.497140 -0.698239 -0.211549 7 1 0 -3.022047 -1.479685 0.432277 8 1 0 -2.020849 0.595184 1.198148 9 1 0 0.840931 -1.112166 0.972128 10 1 0 3.033135 0.006738 -0.820874 11 1 0 2.933729 -1.674015 -0.116715 12 1 0 -1.959071 -1.453108 -1.048794 13 1 0 -0.994549 1.913447 -0.673296 14 1 0 -0.481578 0.431400 -1.455344 15 1 0 1.368415 1.651514 -0.260836 16 1 0 0.537623 1.382851 1.256819 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8755596 1.9481877 1.6767885 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 217.7219961559 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= 9.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 -0.013500 0.002469 -0.004110 Ang= -1.64 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722886. 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) = -231.692423104 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000301779 0.001326622 -0.001029413 2 6 -0.000882986 -0.000364639 0.000454625 3 6 -0.000453826 0.000022774 -0.000934744 4 6 0.000896597 -0.000400716 0.000906664 5 6 0.001231140 -0.000903407 -0.001743215 6 6 -0.000223578 0.000981648 0.000456791 7 1 -0.000575764 -0.000286750 0.000920406 8 1 0.000092917 -0.000130368 0.000278067 9 1 -0.000416190 -0.000275485 -0.000020454 10 1 -0.000439709 -0.000001739 0.000522626 11 1 0.000001551 0.000294541 -0.000219991 12 1 0.000485754 -0.000152949 0.000005597 13 1 -0.000390351 0.000062881 0.000306740 14 1 -0.000027347 0.000074262 -0.000310453 15 1 -0.000005355 0.000104542 0.000199280 16 1 0.000405368 -0.000351217 0.000207475 ------------------------------------------------------------------- Cartesian Forces: Max 0.001743215 RMS 0.000589818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000935095 RMS 0.000347611 Search for a local minimum. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -3.85D-04 DEPred=-2.01D-04 R= 1.92D+00 TightC=F SS= 1.41D+00 RLast= 4.85D-01 DXNew= 1.9511D+00 1.4542D+00 Trust test= 1.92D+00 RLast= 4.85D-01 DXMaxT set to 1.45D+00 ITU= 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00123 0.00277 0.01135 0.01499 0.01614 Eigenvalues --- 0.02181 0.02433 0.02861 0.03166 0.03657 Eigenvalues --- 0.04295 0.04993 0.05375 0.05651 0.07418 Eigenvalues --- 0.08939 0.09111 0.09270 0.10468 0.12154 Eigenvalues --- 0.12525 0.13015 0.14044 0.14205 0.16013 Eigenvalues --- 0.16228 0.17881 0.27448 0.30000 0.31643 Eigenvalues --- 0.35305 0.35422 0.35651 0.36214 0.36493 Eigenvalues --- 0.36594 0.36623 0.36771 0.36812 0.37129 Eigenvalues --- 0.60617 0.62023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.62991045D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.78814 -1.46216 0.22403 0.50466 -0.05467 Iteration 1 RMS(Cart)= 0.02928891 RMS(Int)= 0.00073208 Iteration 2 RMS(Cart)= 0.00065191 RMS(Int)= 0.00047514 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00047514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48650 0.00062 -0.00037 0.00111 0.00043 2.48693 R2 8.99869 -0.00024 -0.03954 0.00519 -0.03397 8.96472 R3 2.02806 0.00011 0.00078 -0.00051 0.00027 2.02833 R4 2.03125 -0.00017 -0.00057 0.00026 -0.00031 2.03094 R5 2.85135 0.00011 -0.00034 0.00051 -0.00026 2.85110 R6 2.03460 0.00032 -0.00010 0.00066 0.00056 2.03515 R7 2.93701 -0.00094 0.00131 -0.00044 0.00061 2.93762 R8 2.05446 -0.00025 -0.00126 0.00012 -0.00114 2.05333 R9 2.04724 0.00030 0.00028 0.00004 0.00032 2.04756 R10 2.85209 0.00044 0.00127 -0.00059 0.00073 2.85282 R11 2.04965 -0.00018 -0.00011 -0.00047 -0.00058 2.04906 R12 2.05295 0.00037 0.00073 -0.00005 0.00068 2.05363 R13 2.48720 0.00083 0.00087 -0.00059 -0.00002 2.48718 R14 2.03204 -0.00036 -0.00030 -0.00084 -0.00114 2.03091 R15 2.03140 -0.00017 -0.00035 -0.00047 -0.00082 2.03058 R16 2.02804 0.00024 -0.00008 0.00093 0.00084 2.02888 A1 1.09232 -0.00008 0.01039 -0.00061 0.01052 1.10283 A2 2.13620 -0.00027 -0.00150 -0.00441 -0.00504 2.13116 A3 2.11966 0.00030 0.00345 0.00031 0.00337 2.12303 A4 2.41788 -0.00073 -0.03724 0.00124 -0.03571 2.38218 A5 1.30364 0.00059 0.01226 0.00150 0.01333 1.31697 A6 2.02731 -0.00004 -0.00187 0.00408 0.00168 2.02899 A7 2.17304 0.00019 0.00267 0.00120 0.00378 2.17682 A8 2.09277 -0.00014 -0.00153 -0.00030 -0.00199 2.09078 A9 2.01737 -0.00005 -0.00073 -0.00093 -0.00183 2.01554 A10 1.97149 -0.00086 -0.01126 -0.00469 -0.01762 1.95387 A11 1.90073 0.00033 0.00667 -0.00210 0.00520 1.90593 A12 1.91878 0.00038 0.00176 0.00234 0.00446 1.92324 A13 1.89355 -0.00018 -0.00078 0.00112 0.00079 1.89435 A14 1.89751 0.00038 0.00113 0.00401 0.00563 1.90314 A15 1.87946 -0.00003 0.00302 -0.00054 0.00224 1.88170 A16 1.95718 0.00002 -0.00127 -0.00252 -0.00408 1.95310 A17 1.89918 -0.00005 0.00272 0.00206 0.00503 1.90421 A18 1.90254 -0.00018 -0.00349 0.00051 -0.00306 1.89948 A19 1.91189 -0.00016 0.00027 0.00081 0.00129 1.91318 A20 1.91481 0.00035 0.00079 0.00022 0.00097 1.91578 A21 1.87640 0.00001 0.00107 -0.00102 0.00002 1.87642 A22 2.15928 0.00048 0.00056 0.00711 0.00772 2.16700 A23 2.02440 -0.00013 -0.00139 -0.00175 -0.00319 2.02121 A24 2.09912 -0.00034 0.00091 -0.00520 -0.00434 2.09478 A25 0.55321 -0.00028 -0.02005 -0.01055 -0.03063 0.52259 A26 2.14881 0.00067 0.02577 0.01175 0.03928 2.18809 A27 1.92890 -0.00028 -0.01524 -0.00119 -0.01629 1.91261 A28 2.12571 0.00027 0.00531 -0.00505 -0.00146 2.12424 A29 2.12715 -0.00005 -0.00608 0.00562 0.00010 2.12726 A30 2.03033 -0.00022 0.00077 -0.00057 0.00136 2.03169 D1 0.85470 0.00052 0.00602 0.00517 0.01042 0.86512 D2 -2.29325 0.00046 0.02978 -0.00152 0.02779 -2.26546 D3 -3.12262 -0.00034 -0.03390 0.00696 -0.02729 3.13327 D4 0.01262 -0.00040 -0.01014 0.00027 -0.00992 0.00269 D5 0.01244 -0.00001 -0.02459 0.00378 -0.02115 -0.00871 D6 -3.13551 -0.00007 -0.00082 -0.00290 -0.00378 -3.13929 D7 0.62465 -0.00042 -0.00645 -0.01057 -0.01711 0.60755 D8 -1.08750 0.00021 0.04432 0.02193 0.06514 -1.02236 D9 2.68150 0.00005 0.02008 0.00690 0.02683 2.70834 D10 -1.27661 -0.00005 -0.02332 -0.00305 -0.02568 -1.30229 D11 -2.98876 0.00058 0.02745 0.02944 0.05656 -2.93220 D12 0.78024 0.00043 0.00321 0.01441 0.01826 0.79850 D13 3.04547 -0.00053 -0.02582 -0.01112 -0.03651 3.00896 D14 1.33332 0.00009 0.02495 0.02137 0.04573 1.37905 D15 -1.18086 -0.00006 0.00072 0.00634 0.00743 -1.17343 D16 -2.01943 -0.00030 0.02395 -0.00010 0.02395 -1.99549 D17 2.15874 0.00025 0.02746 0.00299 0.03073 2.18947 D18 0.10340 -0.00013 0.01884 0.00352 0.02228 0.12569 D19 1.12827 -0.00024 0.00113 0.00633 0.00725 1.13552 D20 -0.97675 0.00031 0.00464 0.00941 0.01403 -0.96271 D21 -3.03208 -0.00007 -0.00398 0.00995 0.00559 -3.02649 D22 1.17821 0.00037 -0.00563 0.00360 -0.00235 1.17586 D23 -2.98716 0.00015 -0.00425 0.00441 0.00006 -2.98710 D24 -0.94560 0.00003 -0.00339 0.00463 0.00118 -0.94443 D25 -2.99588 0.00011 -0.00483 -0.00129 -0.00647 -3.00235 D26 -0.87806 -0.00011 -0.00345 -0.00048 -0.00406 -0.88212 D27 1.16350 -0.00023 -0.00259 -0.00026 -0.00295 1.16055 D28 -0.95658 0.00019 -0.00106 0.00088 -0.00026 -0.95684 D29 1.16124 -0.00003 0.00032 0.00169 0.00214 1.16339 D30 -3.08039 -0.00015 0.00118 0.00190 0.00326 -3.07713 D31 1.98190 -0.00019 0.03060 0.01531 0.04629 2.02820 D32 -1.12984 -0.00041 0.02795 0.00949 0.03770 -1.09214 D33 -0.12860 -0.00003 0.02779 0.01380 0.04174 -0.08686 D34 3.04284 -0.00025 0.02514 0.00798 0.03315 3.07599 D35 -2.18451 -0.00016 0.02585 0.01443 0.04038 -2.14412 D36 0.98694 -0.00038 0.02320 0.00862 0.03178 1.01872 D37 -1.78170 -0.00090 -0.04451 -0.02513 -0.06980 -1.85150 D38 0.01053 -0.00010 0.00093 0.00227 0.00355 0.01408 D39 -3.12915 -0.00011 0.00226 -0.00184 0.00005 -3.12910 D40 1.32883 -0.00067 -0.04179 -0.01901 -0.06083 1.26799 D41 3.12106 0.00014 0.00364 0.00839 0.01252 3.13358 D42 -0.01862 0.00012 0.00497 0.00428 0.00902 -0.00961 Item Value Threshold Converged? Maximum Force 0.000935 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.107943 0.001800 NO RMS Displacement 0.029376 0.001200 NO Predicted change in Energy=-9.064759D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016892 -0.355748 0.290767 2 6 0 -0.607047 -1.515330 0.488292 3 6 0 -1.564395 -2.168030 -0.478014 4 6 0 -3.001804 -2.266859 0.105619 5 6 0 -3.637849 -0.907570 0.269380 6 6 0 -4.710354 -0.510181 -0.381843 7 1 0 0.652486 0.073804 1.011525 8 1 0 -0.423826 -2.060801 1.398637 9 1 0 -3.147056 -0.240866 0.954672 10 1 0 -5.218063 -1.151593 -1.078582 11 1 0 -5.125948 0.470283 -0.245199 12 1 0 -0.179980 0.214430 -0.605525 13 1 0 -1.214152 -3.171156 -0.705413 14 1 0 -1.597337 -1.610062 -1.406241 15 1 0 -3.610766 -2.876853 -0.552267 16 1 0 -2.955849 -2.769473 1.068043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316028 0.000000 3 C 2.504028 1.508735 0.000000 4 C 3.549130 2.538916 1.554522 0.000000 5 C 3.662826 3.098880 2.539009 1.509648 0.000000 6 C 4.743926 4.313303 3.557354 2.498535 1.316159 7 H 1.073347 2.094169 3.486991 4.433194 4.463278 8 H 2.073687 1.076957 2.198684 2.891422 3.596541 9 H 3.201858 2.879828 2.875999 2.201508 1.074709 10 H 5.436972 4.883530 3.839676 2.749173 2.091321 11 H 5.203080 4.990104 4.438419 3.482385 2.092298 12 H 1.074728 2.090668 2.758438 3.824293 3.739145 13 H 3.217503 2.129617 1.086573 2.161302 3.456639 14 H 2.636464 2.139837 1.083522 2.165556 2.732195 15 H 4.470191 3.458155 2.166928 1.084316 2.133990 16 H 3.881713 2.725043 2.165218 1.086735 2.137678 6 7 8 9 10 6 C 0.000000 7 H 5.571585 0.000000 8 H 4.893756 2.421744 0.000000 9 H 2.074296 3.812974 3.305336 0.000000 10 H 1.074534 6.350866 5.472475 3.041812 0.000000 11 H 1.073639 5.926791 5.587355 2.421041 1.825786 12 H 4.593406 1.824178 3.041842 3.383054 5.241382 13 H 4.405554 4.118492 2.506896 3.883118 4.499910 14 H 3.456877 3.707114 3.073700 3.138509 3.664316 15 H 2.615200 5.415454 3.824729 3.071534 2.415974 16 H 3.207001 4.594290 2.650028 2.538359 3.513281 11 12 13 14 15 11 H 0.000000 12 H 4.965672 0.000000 13 H 5.364143 3.541423 0.000000 14 H 4.257576 2.445162 1.753569 0.000000 15 H 3.686921 4.618350 2.419468 2.527435 0.000000 16 H 4.114603 4.405674 2.517937 3.051536 1.750957 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 -2.231344 -0.993911 -0.130310 2 6 0 -1.703171 0.143275 0.269403 3 6 0 -0.656078 0.918808 -0.491139 4 6 0 0.697330 0.970125 0.271876 5 6 0 1.348369 -0.389331 0.355935 6 6 0 2.502435 -0.691706 -0.199921 7 1 0 -2.969672 -1.514815 0.449004 8 1 0 -2.010205 0.575663 1.206743 9 1 0 0.798415 -1.138912 0.895081 10 1 0 3.071285 0.034352 -0.751168 11 1 0 2.926951 -1.675104 -0.126327 12 1 0 -1.945259 -1.452778 -1.059092 13 1 0 -1.005501 1.936307 -0.643594 14 1 0 -0.495660 0.473858 -1.465974 15 1 0 1.362904 1.661950 -0.232238 16 1 0 0.521501 1.355912 1.272498 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8360963 1.9678773 1.6837997 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 217.9551442235 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= 9.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.005615 0.000555 -0.001823 Ang= -0.68 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722886. 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) = -231.692591516 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000285431 0.000905628 -0.000370277 2 6 -0.000228383 -0.000008383 0.000099434 3 6 -0.000401805 0.000068828 0.000086406 4 6 0.000079193 0.000082001 -0.000043674 5 6 0.000578412 -0.000726412 -0.000495831 6 6 -0.000074969 0.000202663 0.000271732 7 1 0.000036556 -0.000327052 0.000264857 8 1 -0.000047265 -0.000040071 0.000124125 9 1 0.000165523 0.000009089 0.000015820 10 1 -0.000500263 0.000154365 -0.000119205 11 1 0.000065054 -0.000143623 -0.000124092 12 1 0.000143195 -0.000094913 0.000070324 13 1 -0.000114478 -0.000079578 0.000184476 14 1 -0.000159398 0.000089737 0.000010217 15 1 -0.000056139 -0.000031045 -0.000057629 16 1 0.000229337 -0.000061234 0.000083317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905628 RMS 0.000260777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000643889 RMS 0.000163847 Search for a local minimum. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -1.68D-04 DEPred=-9.06D-05 R= 1.86D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 2.4457D+00 6.1070D-01 Trust test= 1.86D+00 RLast= 2.04D-01 DXMaxT set to 1.45D+00 ITU= 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00131 0.00277 0.01106 0.01274 0.01629 Eigenvalues --- 0.02114 0.02353 0.02698 0.03174 0.03654 Eigenvalues --- 0.04057 0.04859 0.05381 0.05585 0.07263 Eigenvalues --- 0.08575 0.09163 0.09210 0.10101 0.12114 Eigenvalues --- 0.12427 0.12758 0.14068 0.14346 0.16036 Eigenvalues --- 0.16226 0.18114 0.27101 0.30006 0.31392 Eigenvalues --- 0.35304 0.35411 0.35648 0.36164 0.36408 Eigenvalues --- 0.36570 0.36668 0.36745 0.36838 0.36899 Eigenvalues --- 0.59758 0.61828 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-7.36381115D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23041 -0.00210 -0.64648 0.63038 -0.21220 Iteration 1 RMS(Cart)= 0.01688682 RMS(Int)= 0.00052282 Iteration 2 RMS(Cart)= 0.00027016 RMS(Int)= 0.00047560 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00047560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48693 0.00033 0.00021 0.00049 0.00056 2.48749 R2 8.96472 0.00014 0.00736 0.01583 0.02317 8.98789 R3 2.02833 0.00007 0.00013 0.00004 0.00017 2.02850 R4 2.03094 -0.00013 -0.00015 -0.00021 -0.00035 2.03059 R5 2.85110 0.00011 0.00039 0.00049 0.00052 2.85161 R6 2.03515 0.00012 0.00004 0.00029 0.00034 2.03549 R7 2.93762 -0.00064 0.00084 -0.00216 -0.00109 2.93653 R8 2.05333 0.00000 -0.00024 0.00000 -0.00024 2.05309 R9 2.04756 0.00004 -0.00019 0.00027 0.00007 2.04763 R10 2.85282 -0.00033 0.00064 -0.00233 -0.00136 2.85147 R11 2.04906 0.00008 -0.00005 0.00021 0.00016 2.04922 R12 2.05363 0.00011 0.00011 0.00033 0.00044 2.05407 R13 2.48718 0.00039 0.00033 0.00032 0.00059 2.48777 R14 2.03091 0.00009 -0.00035 0.00047 0.00013 2.03103 R15 2.03058 0.00022 -0.00037 0.00091 0.00054 2.03111 R16 2.02888 -0.00017 0.00029 -0.00070 -0.00041 2.02847 A1 1.10283 -0.00020 0.00426 -0.00349 0.00045 1.10329 A2 2.13116 -0.00008 -0.00054 -0.00287 -0.00361 2.12755 A3 2.12303 0.00007 0.00019 0.00079 0.00095 2.12397 A4 2.38218 0.00008 -0.00701 0.00310 -0.00376 2.37841 A5 1.31697 0.00018 0.00037 0.00143 0.00202 1.31900 A6 2.02899 0.00001 0.00036 0.00208 0.00266 2.03166 A7 2.17682 0.00024 0.00138 0.00047 0.00183 2.17865 A8 2.09078 -0.00010 -0.00075 0.00014 -0.00060 2.09017 A9 2.01554 -0.00014 -0.00065 -0.00061 -0.00126 2.01428 A10 1.95387 0.00008 -0.00347 0.00109 -0.00179 1.95208 A11 1.90593 0.00003 0.00136 -0.00160 -0.00046 1.90547 A12 1.92324 0.00003 0.00098 0.00077 0.00158 1.92482 A13 1.89435 -0.00021 0.00023 -0.00144 -0.00140 1.89295 A14 1.90314 -0.00005 0.00096 -0.00051 0.00032 1.90346 A15 1.88170 0.00012 0.00008 0.00169 0.00184 1.88354 A16 1.95310 -0.00016 -0.00071 -0.00178 -0.00160 1.95151 A17 1.90421 0.00006 0.00218 0.00042 0.00206 1.90627 A18 1.89948 -0.00011 -0.00134 -0.00093 -0.00222 1.89726 A19 1.91318 0.00006 0.00021 0.00057 0.00050 1.91368 A20 1.91578 0.00014 0.00033 0.00007 0.00012 1.91590 A21 1.87642 0.00003 -0.00067 0.00179 0.00125 1.87767 A22 2.16700 0.00006 0.00146 0.00174 0.00175 2.16875 A23 2.02121 -0.00014 -0.00063 -0.00197 -0.00188 2.01933 A24 2.09478 0.00008 -0.00074 0.00019 0.00016 2.09494 A25 0.52259 0.00000 -0.01913 -0.00429 -0.02282 0.49976 A26 2.18809 0.00046 0.01922 0.00528 0.02283 2.21093 A27 1.91261 -0.00020 -0.00497 -0.00115 -0.00553 1.90708 A28 2.12424 0.00032 0.00112 0.00162 0.00468 2.12892 A29 2.12726 -0.00008 -0.00070 0.00017 -0.00174 2.12552 A30 2.03169 -0.00024 -0.00043 -0.00180 -0.00294 2.02874 D1 0.86512 -0.00004 0.00005 -0.00017 -0.00028 0.86483 D2 -2.26546 -0.00004 0.00444 -0.00102 0.00328 -2.26218 D3 3.13327 -0.00001 -0.00653 0.00251 -0.00408 3.12919 D4 0.00269 -0.00001 -0.00214 0.00166 -0.00051 0.00218 D5 -0.00871 -0.00001 -0.00576 0.00266 -0.00309 -0.01180 D6 -3.13929 -0.00001 -0.00137 0.00181 0.00048 -3.13881 D7 0.60755 -0.00024 -0.00232 -0.00237 -0.00579 0.60176 D8 -1.02236 -0.00014 0.03318 0.00580 0.03941 -0.98295 D9 2.70834 -0.00005 0.01339 0.00267 0.01586 2.72420 D10 -1.30229 0.00008 -0.00628 0.00561 -0.00157 -1.30386 D11 -2.93220 0.00017 0.02922 0.01378 0.04362 -2.88858 D12 0.79850 0.00027 0.00942 0.01065 0.02007 0.81857 D13 3.00896 -0.00014 -0.00673 0.00058 -0.00692 3.00205 D14 1.37905 -0.00004 0.02876 0.00875 0.03828 1.41733 D15 -1.17343 0.00005 0.00897 0.00562 0.01473 -1.15870 D16 -1.99549 -0.00013 0.01432 -0.00441 0.00987 -1.98562 D17 2.18947 0.00006 0.01534 -0.00223 0.01307 2.20253 D18 0.12569 -0.00013 0.01389 -0.00379 0.01016 0.13585 D19 1.13552 -0.00013 0.01011 -0.00359 0.00645 1.14196 D20 -0.96271 0.00006 0.01113 -0.00141 0.00964 -0.95307 D21 -3.02649 -0.00012 0.00968 -0.00296 0.00674 -3.01976 D22 1.17586 0.00001 0.00135 0.00550 0.00701 1.18287 D23 -2.98710 0.00002 0.00264 0.00534 0.00801 -2.97909 D24 -0.94443 0.00002 0.00232 0.00720 0.00940 -0.93503 D25 -3.00235 -0.00004 0.00098 0.00322 0.00440 -2.99796 D26 -0.88212 -0.00004 0.00227 0.00306 0.00539 -0.87673 D27 1.16055 -0.00003 0.00195 0.00492 0.00678 1.16733 D28 -0.95684 -0.00004 0.00173 0.00416 0.00598 -0.95086 D29 1.16339 -0.00004 0.00302 0.00399 0.00697 1.17036 D30 -3.07713 -0.00003 0.00270 0.00585 0.00836 -3.06876 D31 2.02820 0.00003 0.02842 0.00521 0.03303 2.06123 D32 -1.09214 -0.00002 0.02456 0.00746 0.03154 -1.06060 D33 -0.08686 0.00003 0.02599 0.00547 0.03114 -0.05572 D34 3.07599 -0.00002 0.02212 0.00772 0.02965 3.10564 D35 -2.14412 -0.00012 0.02649 0.00291 0.02925 -2.11487 D36 1.01872 -0.00017 0.02262 0.00516 0.02777 1.04649 D37 -1.85150 -0.00039 -0.03077 -0.00676 -0.03768 -1.88918 D38 0.01408 -0.00001 -0.00087 0.00068 -0.00051 0.01357 D39 -3.12910 -0.00010 -0.00158 0.00129 -0.00009 -3.12919 D40 1.26799 -0.00034 -0.02676 -0.00913 -0.03616 1.23184 D41 3.13358 0.00004 0.00315 -0.00168 0.00101 3.13459 D42 -0.00961 -0.00005 0.00244 -0.00107 0.00144 -0.00817 Item Value Threshold Converged? Maximum Force 0.000644 0.000450 NO RMS Force 0.000164 0.000300 YES Maximum Displacement 0.081028 0.001800 NO RMS Displacement 0.016883 0.001200 NO Predicted change in Energy=-2.074475D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016871 -0.356829 0.300861 2 6 0 -0.604372 -1.519694 0.488718 3 6 0 -1.560728 -2.168782 -0.481424 4 6 0 -2.998967 -2.262278 0.099501 5 6 0 -3.631415 -0.900869 0.252623 6 6 0 -4.721980 -0.515375 -0.375996 7 1 0 0.648215 0.066905 1.029128 8 1 0 -0.421902 -2.070452 1.396235 9 1 0 -3.122015 -0.221791 0.911794 10 1 0 -5.252494 -1.166302 -1.046881 11 1 0 -5.131914 0.468102 -0.245749 12 1 0 -0.178579 0.219796 -0.591324 13 1 0 -1.214285 -3.173817 -0.705583 14 1 0 -1.589765 -1.611278 -1.410104 15 1 0 -3.608790 -2.876141 -0.554116 16 1 0 -2.952971 -2.757200 1.066165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316322 0.000000 3 C 2.505722 1.509009 0.000000 4 C 3.544599 2.537125 1.553945 0.000000 5 C 3.655576 3.098656 2.536567 1.508931 0.000000 6 C 4.756188 4.325631 3.569087 2.499309 1.316473 7 H 1.073435 2.092442 3.487047 4.426199 4.455870 8 H 2.073740 1.077134 2.198226 2.891294 3.602325 9 H 3.167554 2.863926 2.858225 2.199671 1.074776 10 H 5.466571 4.907951 3.867020 2.755674 2.094531 11 H 5.209891 4.998941 4.445455 3.481901 2.091400 12 H 1.074541 2.091319 2.761833 3.820016 3.726957 13 H 3.222135 2.129430 1.086446 2.159665 3.453544 14 H 2.641030 2.141241 1.083559 2.165308 2.727209 15 H 4.469877 3.457453 2.167994 1.084402 2.133785 16 H 3.868871 2.716760 2.163240 1.086969 2.137312 6 7 8 9 10 6 C 0.000000 7 H 5.581435 0.000000 8 H 4.904054 2.418308 0.000000 9 H 2.074725 3.783087 3.307997 0.000000 10 H 1.074819 6.375655 5.488253 3.044249 0.000000 11 H 1.073423 5.932636 5.596837 2.419825 1.824178 12 H 4.607530 1.825603 3.042175 3.334393 5.279528 13 H 4.413600 4.120730 2.502584 3.869083 4.522580 14 H 3.475795 3.711429 3.074132 3.109610 3.707494 15 H 2.616130 5.412049 3.822207 3.071062 2.422423 16 H 3.199219 4.576624 2.643271 2.545723 3.504815 11 12 13 14 15 11 H 0.000000 12 H 4.971580 0.000000 13 H 5.368691 3.549979 0.000000 14 H 4.269234 2.452485 1.754669 0.000000 15 H 3.687677 4.620883 2.417686 2.531611 0.000000 16 H 4.107491 4.393976 2.517080 3.050143 1.752015 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 -2.231257 -0.995291 -0.128854 2 6 0 -1.706313 0.144438 0.268834 3 6 0 -0.658892 0.922025 -0.489701 4 6 0 0.694397 0.965158 0.272856 5 6 0 1.344204 -0.395072 0.339173 6 6 0 2.514336 -0.684025 -0.190352 7 1 0 -2.967035 -1.515178 0.454765 8 1 0 -2.014481 0.576829 1.206005 9 1 0 0.778990 -1.157518 0.843507 10 1 0 3.102771 0.052242 -0.706968 11 1 0 2.934790 -1.669765 -0.128956 12 1 0 -1.944777 -1.455544 -1.056612 13 1 0 -1.005567 1.941642 -0.633100 14 1 0 -0.500164 0.483227 -1.467639 15 1 0 1.360527 1.663720 -0.221319 16 1 0 0.516102 1.336937 1.278587 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8747708 1.9636917 1.6790689 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 217.9461445470 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: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002076 0.000456 -0.000478 Ang= -0.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722928. 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) = -231.692619139 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000142918 0.000248555 0.000094712 2 6 -0.000394152 0.000168597 0.000003024 3 6 -0.000122967 -0.000077179 0.000027386 4 6 0.000045983 0.000042755 0.000176994 5 6 -0.000131570 -0.000655188 -0.000615924 6 6 0.000063920 0.000368000 0.000300450 7 1 0.000137842 -0.000077555 -0.000057252 8 1 -0.000030888 0.000040729 0.000015709 9 1 0.000008710 0.000057851 -0.000010791 10 1 0.000018021 -0.000057941 0.000100373 11 1 -0.000028998 0.000079974 -0.000007575 12 1 0.000187563 -0.000005722 0.000025210 13 1 0.000051001 -0.000022121 -0.000078849 14 1 0.000013037 0.000008309 0.000007920 15 1 0.000053241 -0.000054803 0.000036337 16 1 -0.000013660 -0.000064260 -0.000017724 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655188 RMS 0.000176822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229684 RMS 0.000086261 Search for a local minimum. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -2.76D-05 DEPred=-2.07D-05 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 2.4457D+00 3.9037D-01 Trust test= 1.33D+00 RLast= 1.30D-01 DXMaxT set to 1.45D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00120 0.00265 0.00973 0.01370 0.01646 Eigenvalues --- 0.02074 0.02303 0.02537 0.03148 0.03609 Eigenvalues --- 0.03829 0.04985 0.05386 0.05632 0.07217 Eigenvalues --- 0.08511 0.09175 0.09259 0.10078 0.12105 Eigenvalues --- 0.12384 0.13097 0.14100 0.14568 0.16097 Eigenvalues --- 0.16262 0.17962 0.26811 0.30151 0.31403 Eigenvalues --- 0.35302 0.35424 0.35652 0.36172 0.36421 Eigenvalues --- 0.36588 0.36664 0.36745 0.36842 0.37077 Eigenvalues --- 0.60250 0.62340 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.64201176D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25763 -0.06912 -0.36647 0.43294 -0.25498 Iteration 1 RMS(Cart)= 0.00664339 RMS(Int)= 0.00021759 Iteration 2 RMS(Cart)= 0.00004696 RMS(Int)= 0.00021429 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00021429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48749 0.00014 0.00023 0.00021 0.00042 2.48791 R2 8.98789 0.00014 0.00490 0.00912 0.01398 9.00187 R3 2.02850 0.00002 -0.00005 0.00016 0.00011 2.02861 R4 2.03059 -0.00005 -0.00002 -0.00029 -0.00031 2.03028 R5 2.85161 0.00001 -0.00002 0.00074 0.00064 2.85226 R6 2.03549 -0.00001 0.00021 -0.00019 0.00002 2.03551 R7 2.93653 -0.00010 -0.00055 0.00040 -0.00005 2.93648 R8 2.05309 0.00005 -0.00010 0.00015 0.00006 2.05314 R9 2.04763 0.00000 0.00013 -0.00017 -0.00004 2.04759 R10 2.85147 -0.00005 -0.00062 -0.00005 -0.00056 2.85091 R11 2.04922 -0.00002 -0.00007 0.00002 -0.00005 2.04917 R12 2.05407 0.00001 0.00016 -0.00002 0.00014 2.05422 R13 2.48777 -0.00021 -0.00010 0.00007 -0.00001 2.48776 R14 2.03103 0.00003 -0.00009 0.00024 0.00014 2.03117 R15 2.03111 -0.00004 0.00009 -0.00006 0.00003 2.03115 R16 2.02847 0.00008 0.00003 0.00010 0.00013 2.02861 A1 1.10329 -0.00018 0.00034 -0.00309 -0.00293 1.10035 A2 2.12755 0.00005 -0.00168 0.00064 -0.00116 2.12640 A3 2.12397 0.00006 0.00044 -0.00035 0.00016 2.12413 A4 2.37841 0.00011 -0.00175 -0.00015 -0.00191 2.37650 A5 1.31900 0.00021 0.00113 0.00368 0.00489 1.32389 A6 2.03166 -0.00011 0.00123 -0.00030 0.00099 2.03265 A7 2.17865 0.00023 0.00048 0.00083 0.00128 2.17993 A8 2.09017 -0.00013 -0.00012 -0.00055 -0.00063 2.08954 A9 2.01428 -0.00010 -0.00042 -0.00026 -0.00064 2.01363 A10 1.95208 0.00006 -0.00211 0.00118 -0.00049 1.95159 A11 1.90547 0.00000 -0.00025 0.00034 -0.00006 1.90541 A12 1.92482 -0.00006 0.00094 -0.00079 0.00004 1.92487 A13 1.89295 -0.00004 -0.00006 0.00040 0.00020 1.89314 A14 1.90346 0.00005 0.00104 -0.00060 0.00032 1.90378 A15 1.88354 -0.00002 0.00052 -0.00058 0.00001 1.88355 A16 1.95151 -0.00005 -0.00093 -0.00117 -0.00173 1.94978 A17 1.90627 -0.00006 0.00073 0.00028 0.00078 1.90705 A18 1.89726 0.00006 -0.00041 0.00000 -0.00039 1.89687 A19 1.91368 0.00008 0.00033 0.00081 0.00101 1.91469 A20 1.91590 0.00002 -0.00006 0.00076 0.00060 1.91651 A21 1.87767 -0.00004 0.00040 -0.00068 -0.00024 1.87743 A22 2.16875 0.00017 0.00190 0.00194 0.00333 2.17208 A23 2.01933 -0.00004 -0.00099 -0.00097 -0.00170 2.01763 A24 2.09494 -0.00012 -0.00089 -0.00099 -0.00162 2.09332 A25 0.49976 0.00010 -0.00759 -0.00028 -0.00758 0.49219 A26 2.21093 0.00003 0.00843 0.00173 0.00932 2.22025 A27 1.90708 -0.00007 -0.00197 -0.00137 -0.00313 1.90395 A28 2.12892 -0.00008 -0.00030 -0.00019 0.00043 2.12935 A29 2.12552 0.00005 0.00066 0.00008 0.00019 2.12571 A30 2.02874 0.00003 -0.00036 0.00011 -0.00063 2.02812 D1 0.86483 0.00008 0.00098 0.00313 0.00415 0.86899 D2 -2.26218 -0.00001 0.00146 0.00199 0.00346 -2.25872 D3 3.12919 0.00013 -0.00078 0.00166 0.00092 3.13011 D4 0.00218 0.00005 -0.00030 0.00052 0.00023 0.00241 D5 -0.01180 0.00002 -0.00064 0.00039 -0.00018 -0.01198 D6 -3.13881 -0.00006 -0.00015 -0.00075 -0.00087 -3.13968 D7 0.60176 -0.00018 -0.00348 -0.00578 -0.00962 0.59214 D8 -0.98295 -0.00002 0.01399 -0.00200 0.01228 -0.97067 D9 2.72420 -0.00002 0.00535 -0.00276 0.00258 2.72678 D10 -1.30386 -0.00007 -0.00130 -0.00387 -0.00555 -1.30941 D11 -2.88858 0.00010 0.01617 -0.00009 0.01635 -2.87222 D12 0.81857 0.00010 0.00753 -0.00085 0.00666 0.82523 D13 3.00205 -0.00014 -0.00412 -0.00720 -0.01168 2.99036 D14 1.41733 0.00002 0.01335 -0.00342 0.01022 1.42755 D15 -1.15870 0.00002 0.00471 -0.00418 0.00052 -1.15818 D16 -1.98562 -0.00015 0.00248 -0.00549 -0.00304 -1.98866 D17 2.20253 -0.00013 0.00409 -0.00697 -0.00294 2.19959 D18 0.13585 -0.00008 0.00303 -0.00600 -0.00293 0.13292 D19 1.14196 -0.00007 0.00201 -0.00440 -0.00238 1.13959 D20 -0.95307 -0.00005 0.00362 -0.00587 -0.00228 -0.95535 D21 -3.01976 0.00000 0.00256 -0.00490 -0.00227 -3.02203 D22 1.18287 -0.00001 0.00236 -0.00104 0.00142 1.18429 D23 -2.97909 0.00001 0.00267 -0.00059 0.00210 -2.97699 D24 -0.93503 -0.00004 0.00332 -0.00125 0.00203 -0.93300 D25 -2.99796 0.00000 0.00067 0.00039 0.00117 -2.99679 D26 -0.87673 0.00002 0.00098 0.00084 0.00185 -0.87488 D27 1.16733 -0.00003 0.00162 0.00018 0.00178 1.16911 D28 -0.95086 -0.00001 0.00184 -0.00042 0.00146 -0.94940 D29 1.17036 0.00001 0.00214 0.00004 0.00214 1.17250 D30 -3.06876 -0.00004 0.00279 -0.00062 0.00208 -3.06669 D31 2.06123 -0.00007 0.01089 0.00294 0.01357 2.07480 D32 -1.06060 -0.00008 0.00979 0.00351 0.01309 -1.04751 D33 -0.05572 -0.00001 0.01036 0.00281 0.01304 -0.04268 D34 3.10564 -0.00002 0.00926 0.00337 0.01255 3.11819 D35 -2.11487 -0.00002 0.00972 0.00269 0.01236 -2.10251 D36 1.04649 -0.00003 0.00862 0.00326 0.01187 1.05836 D37 -1.88918 -0.00019 -0.01421 -0.00381 -0.01805 -1.90723 D38 0.01357 0.00002 0.00075 0.00013 0.00074 0.01431 D39 -3.12919 -0.00005 -0.00009 0.00007 0.00006 -3.12913 D40 1.23184 -0.00018 -0.01306 -0.00439 -0.01755 1.21429 D41 3.13459 0.00003 0.00191 -0.00046 0.00124 3.13583 D42 -0.00817 -0.00004 0.00106 -0.00051 0.00057 -0.00760 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.031726 0.001800 NO RMS Displacement 0.006649 0.001200 NO Predicted change in Energy=-8.217476D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014652 -0.356998 0.303755 2 6 0 -0.605286 -1.518754 0.490196 3 6 0 -1.559457 -2.168368 -0.482271 4 6 0 -2.998597 -2.262432 0.096254 5 6 0 -3.630248 -0.900561 0.245589 6 6 0 -4.727272 -0.516605 -0.372632 7 1 0 0.648855 0.064646 1.034754 8 1 0 -0.426608 -2.068969 1.398808 9 1 0 -3.113453 -0.217565 0.895006 10 1 0 -5.267365 -1.170249 -1.033179 11 1 0 -5.134022 0.468415 -0.243496 12 1 0 -0.171403 0.219206 -0.589389 13 1 0 -1.211975 -3.173227 -0.705752 14 1 0 -1.586812 -1.610832 -1.410958 15 1 0 -3.607194 -2.878103 -0.556764 16 1 0 -2.953343 -2.755610 1.063929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316543 0.000000 3 C 2.507054 1.509348 0.000000 4 C 3.546500 2.536964 1.553919 0.000000 5 C 3.656689 3.097159 2.534816 1.508634 0.000000 6 C 4.763586 4.328919 3.574268 2.501216 1.316465 7 H 1.073492 2.092025 3.487744 4.427187 4.457031 8 H 2.073570 1.077143 2.198109 2.889499 3.599778 9 H 3.157781 2.854447 2.849110 2.198336 1.074851 10 H 5.480854 4.917022 3.879217 2.759672 2.094787 11 H 5.214282 4.999659 4.448275 3.483245 2.091563 12 H 1.074378 2.091474 2.763816 3.823828 3.730238 13 H 3.222396 2.129705 1.086475 2.159810 3.452261 14 H 2.642731 2.141555 1.083537 2.165504 2.724750 15 H 4.472451 3.457659 2.168525 1.084377 2.134239 16 H 3.868735 2.715208 2.162986 1.087046 2.137543 6 7 8 9 10 6 C 0.000000 7 H 5.587604 0.000000 8 H 4.903421 2.416913 0.000000 9 H 2.073823 3.775464 3.301613 0.000000 10 H 1.074837 6.387720 5.491374 3.043820 0.000000 11 H 1.073493 5.936212 5.594214 2.418565 1.823897 12 H 4.619994 1.826075 3.042006 3.324132 5.300600 13 H 4.418814 4.120178 2.503070 3.861862 4.534900 14 H 3.483955 3.713077 3.074206 3.096658 3.726030 15 H 2.620144 5.413562 3.820352 3.070811 2.428973 16 H 3.197448 4.574989 2.639699 2.548695 3.502275 11 12 13 14 15 11 H 0.000000 12 H 4.980897 0.000000 13 H 5.371935 3.550343 0.000000 14 H 4.274217 2.455076 1.754678 0.000000 15 H 3.691683 4.625911 2.417926 2.533292 0.000000 16 H 4.105979 4.395701 2.517645 3.050081 1.751905 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 -2.234394 -0.994344 -0.128198 2 6 0 -1.705741 0.143600 0.270418 3 6 0 -0.659670 0.922782 -0.489018 4 6 0 0.694602 0.964904 0.271797 5 6 0 1.343475 -0.395722 0.332109 6 6 0 2.518715 -0.683972 -0.186352 7 1 0 -2.969389 -1.513134 0.457484 8 1 0 -2.010327 0.573924 1.209719 9 1 0 0.771758 -1.161549 0.823996 10 1 0 3.115776 0.054453 -0.689860 11 1 0 2.935739 -1.671440 -0.128187 12 1 0 -1.952678 -1.452693 -1.058166 13 1 0 -1.006962 1.942519 -0.630272 14 1 0 -0.502537 0.485510 -1.467872 15 1 0 1.359832 1.665706 -0.220360 16 1 0 0.516862 1.333218 1.278982 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8874626 1.9607701 1.6762874 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 217.9141644592 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= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000515 -0.000014 0.000116 Ang= -0.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722928. 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) = -231.692630561 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031015 -0.000202490 0.000199943 2 6 -0.000318244 0.000194165 -0.000066720 3 6 0.000029754 -0.000033042 0.000064393 4 6 0.000012265 0.000035393 0.000019322 5 6 -0.000187090 -0.000218751 -0.000197874 6 6 -0.000020989 0.000058143 0.000140907 7 1 0.000102296 0.000013094 -0.000149358 8 1 -0.000047530 0.000035709 0.000028992 9 1 0.000030061 0.000041357 0.000000512 10 1 0.000080996 -0.000082994 0.000047851 11 1 0.000051855 0.000035463 0.000044909 12 1 0.000172503 0.000099392 -0.000030530 13 1 0.000073001 0.000010078 -0.000059309 14 1 0.000011421 0.000009529 -0.000018048 15 1 0.000034393 -0.000028799 -0.000010673 16 1 -0.000055706 0.000033753 -0.000014316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318244 RMS 0.000101779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000257390 RMS 0.000064181 Search for a local minimum. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -1.14D-05 DEPred=-8.22D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 5.44D-02 DXNew= 2.4457D+00 1.6333D-01 Trust test= 1.39D+00 RLast= 5.44D-02 DXMaxT set to 1.45D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00119 0.00246 0.00693 0.01351 0.01552 Eigenvalues --- 0.02058 0.02306 0.02436 0.03126 0.03571 Eigenvalues --- 0.03845 0.04933 0.05394 0.05613 0.07296 Eigenvalues --- 0.08908 0.09138 0.09456 0.10149 0.11974 Eigenvalues --- 0.12422 0.13382 0.14005 0.14816 0.16115 Eigenvalues --- 0.16258 0.17805 0.26644 0.30233 0.31656 Eigenvalues --- 0.35318 0.35444 0.35653 0.36167 0.36424 Eigenvalues --- 0.36563 0.36686 0.36773 0.37006 0.37215 Eigenvalues --- 0.60914 0.62284 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.54504592D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.19040 -1.29045 0.05529 0.05400 -0.00925 Iteration 1 RMS(Cart)= 0.00806849 RMS(Int)= 0.00004702 Iteration 2 RMS(Cart)= 0.00005550 RMS(Int)= 0.00002174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48791 -0.00003 0.00041 -0.00026 0.00014 2.48804 R2 9.00187 0.00009 0.01650 0.00512 0.02162 9.02349 R3 2.02861 -0.00003 0.00010 -0.00017 -0.00007 2.02853 R4 2.03028 0.00005 -0.00031 0.00031 0.00000 2.03028 R5 2.85226 -0.00007 0.00072 -0.00049 0.00022 2.85248 R6 2.03551 0.00000 -0.00005 0.00015 0.00010 2.03561 R7 2.93648 -0.00001 0.00006 -0.00038 -0.00030 2.93618 R8 2.05314 0.00003 0.00013 -0.00007 0.00006 2.05320 R9 2.04759 0.00002 -0.00007 0.00020 0.00013 2.04772 R10 2.85091 -0.00011 -0.00058 -0.00052 -0.00108 2.84983 R11 2.04917 0.00000 -0.00004 0.00008 0.00003 2.04921 R12 2.05422 -0.00003 0.00010 -0.00008 0.00002 2.05424 R13 2.48776 -0.00026 -0.00008 -0.00019 -0.00027 2.48749 R14 2.03117 0.00004 0.00021 0.00012 0.00033 2.03151 R15 2.03115 -0.00002 0.00002 0.00009 0.00011 2.03125 R16 2.02861 0.00002 0.00016 -0.00018 -0.00003 2.02858 A1 1.10035 -0.00016 -0.00381 -0.00307 -0.00691 1.09344 A2 2.12640 0.00009 -0.00075 0.00045 -0.00028 2.12611 A3 2.12413 0.00006 -0.00006 0.00023 0.00018 2.12431 A4 2.37650 0.00008 -0.00047 -0.00083 -0.00130 2.37520 A5 1.32389 0.00021 0.00491 0.00391 0.00881 1.33270 A6 2.03265 -0.00015 0.00080 -0.00067 0.00011 2.03276 A7 2.17993 0.00012 0.00115 -0.00047 0.00064 2.18057 A8 2.08954 -0.00007 -0.00059 0.00027 -0.00031 2.08924 A9 2.01363 -0.00006 -0.00054 0.00022 -0.00030 2.01333 A10 1.95159 0.00002 0.00035 -0.00041 -0.00002 1.95157 A11 1.90541 -0.00002 -0.00020 -0.00057 -0.00078 1.90463 A12 1.92487 -0.00003 -0.00032 0.00050 0.00017 1.92503 A13 1.89314 -0.00001 0.00036 0.00008 0.00043 1.89358 A14 1.90378 0.00006 0.00008 0.00033 0.00040 1.90418 A15 1.88355 -0.00002 -0.00029 0.00007 -0.00021 1.88334 A16 1.94978 0.00003 -0.00170 -0.00032 -0.00196 1.94781 A17 1.90705 -0.00004 0.00052 0.00013 0.00061 1.90766 A18 1.89687 0.00004 -0.00011 0.00017 0.00006 1.89693 A19 1.91469 0.00004 0.00111 0.00040 0.00150 1.91619 A20 1.91651 -0.00007 0.00062 -0.00082 -0.00022 1.91629 A21 1.87743 0.00000 -0.00041 0.00048 0.00007 1.87751 A22 2.17208 0.00006 0.00346 -0.00008 0.00333 2.17540 A23 2.01763 -0.00002 -0.00173 -0.00020 -0.00190 2.01574 A24 2.09332 -0.00004 -0.00173 0.00027 -0.00144 2.09188 A25 0.49219 0.00002 -0.00622 -0.00096 -0.00715 0.48503 A26 2.22025 -0.00005 0.00782 0.00065 0.00840 2.22865 A27 1.90395 -0.00004 -0.00263 -0.00082 -0.00343 1.90052 A28 2.12935 -0.00007 0.00016 0.00004 0.00028 2.12963 A29 2.12571 -0.00001 0.00034 -0.00071 -0.00043 2.12529 A30 2.02812 0.00009 -0.00050 0.00067 0.00015 2.02826 D1 0.86899 0.00010 0.00439 0.00408 0.00845 0.87744 D2 -2.25872 0.00003 0.00265 0.00289 0.00552 -2.25319 D3 3.13011 0.00012 0.00247 0.00185 0.00431 3.13442 D4 0.00241 0.00005 0.00073 0.00065 0.00138 0.00379 D5 -0.01198 0.00002 0.00085 0.00161 0.00247 -0.00951 D6 -3.13968 -0.00006 -0.00089 0.00042 -0.00046 -3.14014 D7 0.59214 -0.00005 -0.01002 -0.00359 -0.01364 0.57850 D8 -0.97067 0.00001 0.00907 -0.00173 0.00737 -0.96330 D9 2.72678 -0.00003 0.00080 -0.00283 -0.00202 2.72477 D10 -1.30941 -0.00002 -0.00552 -0.00154 -0.00708 -1.31650 D11 -2.87222 0.00003 0.01358 0.00032 0.01392 -2.85830 D12 0.82523 0.00000 0.00530 -0.00078 0.00454 0.82977 D13 2.99036 -0.00003 -0.01158 -0.00443 -0.01605 2.97431 D14 1.42755 0.00002 0.00751 -0.00257 0.00496 1.43251 D15 -1.15818 -0.00001 -0.00076 -0.00366 -0.00443 -1.16261 D16 -1.98866 -0.00013 -0.00501 -0.00608 -0.01109 -1.99974 D17 2.19959 -0.00013 -0.00555 -0.00554 -0.01110 2.18849 D18 0.13292 -0.00007 -0.00489 -0.00558 -0.01047 0.12244 D19 1.13959 -0.00006 -0.00334 -0.00493 -0.00827 1.13131 D20 -0.95535 -0.00005 -0.00388 -0.00439 -0.00829 -0.96364 D21 -3.02203 0.00001 -0.00323 -0.00444 -0.00766 -3.02969 D22 1.18429 -0.00003 0.00118 -0.00138 -0.00020 1.18409 D23 -2.97699 0.00002 0.00182 -0.00099 0.00082 -2.97617 D24 -0.93300 0.00001 0.00155 -0.00026 0.00129 -0.93171 D25 -2.99679 -0.00004 0.00139 -0.00229 -0.00089 -2.99768 D26 -0.87488 0.00000 0.00203 -0.00191 0.00013 -0.87476 D27 1.16911 0.00000 0.00177 -0.00117 0.00059 1.16971 D28 -0.94940 -0.00004 0.00130 -0.00197 -0.00067 -0.95007 D29 1.17250 0.00000 0.00194 -0.00159 0.00035 1.17285 D30 -3.06669 0.00000 0.00167 -0.00085 0.00081 -3.06587 D31 2.07480 0.00000 0.01205 0.00290 0.01492 2.08971 D32 -1.04751 0.00001 0.01198 0.00359 0.01554 -1.03197 D33 -0.04268 0.00001 0.01176 0.00267 0.01441 -0.02827 D34 3.11819 0.00001 0.01169 0.00336 0.01504 3.13323 D35 -2.10251 0.00002 0.01122 0.00234 0.01356 -2.08896 D36 1.05836 0.00003 0.01115 0.00303 0.01418 1.07254 D37 -1.90723 -0.00002 -0.01567 -0.00096 -0.01665 -1.92388 D38 0.01431 0.00000 0.00070 0.00035 0.00103 0.01534 D39 -3.12913 0.00001 0.00004 0.00080 0.00083 -3.12830 D40 1.21429 -0.00002 -0.01560 -0.00169 -0.01730 1.19699 D41 3.13583 0.00000 0.00077 -0.00038 0.00038 3.13622 D42 -0.00760 0.00001 0.00011 0.00008 0.00018 -0.00742 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.029863 0.001800 NO RMS Displacement 0.008084 0.001200 NO Predicted change in Energy=-6.512199D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009365 -0.358234 0.305334 2 6 0 -0.608187 -1.515585 0.493559 3 6 0 -1.558341 -2.166102 -0.482415 4 6 0 -2.998916 -2.263079 0.091607 5 6 0 -3.630542 -0.901644 0.239253 6 6 0 -4.733961 -0.518883 -0.367926 7 1 0 0.653570 0.061697 1.037780 8 1 0 -0.437715 -2.062677 1.405690 9 1 0 -3.106153 -0.215231 0.879203 10 1 0 -5.283125 -1.174686 -1.018876 11 1 0 -5.137219 0.467529 -0.238572 12 1 0 -0.157184 0.214927 -0.591282 13 1 0 -1.207778 -3.170093 -0.705139 14 1 0 -1.583474 -1.608295 -1.411083 15 1 0 -3.604787 -2.879870 -0.562914 16 1 0 -2.955657 -2.755780 1.059631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316616 0.000000 3 C 2.507641 1.509467 0.000000 4 C 3.551272 2.536907 1.553758 0.000000 5 C 3.662319 3.094548 2.532524 1.508064 0.000000 6 C 4.775028 4.331002 3.579245 2.502752 1.316322 7 H 1.073453 2.091896 3.488070 4.431758 4.463103 8 H 2.073498 1.077197 2.198054 2.885607 3.592035 9 H 3.152755 2.842442 2.838243 2.196700 1.075027 10 H 5.498424 4.925314 3.891621 2.763219 2.094867 11 H 5.222317 4.998088 4.450150 3.483902 2.091177 12 H 1.074376 2.091640 2.764850 3.831748 3.741756 13 H 3.219286 2.129268 1.086508 2.160013 3.450728 14 H 2.643209 2.141830 1.083607 2.165709 2.722766 15 H 4.476557 3.457893 2.168845 1.084393 2.134833 16 H 3.872702 2.714615 2.162896 1.087059 2.136893 6 7 8 9 10 6 C 0.000000 7 H 5.598086 0.000000 8 H 4.897626 2.416449 0.000000 9 H 2.072992 3.773241 3.287978 0.000000 10 H 1.074893 6.403345 5.490450 3.043430 0.000000 11 H 1.073479 5.943653 5.584879 2.416777 1.824016 12 H 4.640609 1.826101 3.042051 3.323218 5.328146 13 H 4.424544 4.116655 2.504988 3.852944 4.548465 14 H 3.492930 3.713511 3.074644 3.082951 3.745566 15 H 2.624369 5.417439 3.817532 3.070609 2.435646 16 H 3.194369 4.578774 2.634422 2.551390 3.498165 11 12 13 14 15 11 H 0.000000 12 H 4.998896 0.000000 13 H 5.374987 3.546135 0.000000 14 H 4.279361 2.455710 1.754628 0.000000 15 H 3.695757 4.632984 2.418700 2.534167 0.000000 16 H 4.102958 4.402507 2.518164 3.050252 1.751977 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 -2.241578 -0.990354 -0.128209 2 6 0 -1.703363 0.141739 0.274492 3 6 0 -0.660086 0.922214 -0.487691 4 6 0 0.696319 0.964780 0.268958 5 6 0 1.343664 -0.396120 0.325119 6 6 0 2.523372 -0.685064 -0.182327 7 1 0 -2.976737 -1.507716 0.458460 8 1 0 -1.999371 0.567370 1.218722 9 1 0 0.764826 -1.164380 0.805126 10 1 0 3.129003 0.054538 -0.673851 11 1 0 2.935717 -1.674610 -0.126382 12 1 0 -1.969198 -1.444093 -1.063203 13 1 0 -1.009256 1.941636 -0.626822 14 1 0 -0.505949 0.486153 -1.467638 15 1 0 1.359754 1.666867 -0.223825 16 1 0 0.521246 1.331067 1.277363 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9099445 1.9558054 1.6727953 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 217.8831418600 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: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000490 -0.000220 0.000462 Ang= -0.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722928. 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) = -231.692640739 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011643 -0.000353160 0.000142810 2 6 -0.000145867 0.000156620 -0.000146087 3 6 0.000097742 -0.000085453 0.000092857 4 6 0.000006009 -0.000047678 -0.000127341 5 6 -0.000085614 0.000318786 0.000158923 6 6 -0.000164927 -0.000206289 -0.000050931 7 1 0.000027570 0.000095634 -0.000090798 8 1 -0.000054286 0.000033458 -0.000001134 9 1 -0.000024711 -0.000014421 0.000006067 10 1 0.000119415 -0.000047075 0.000021333 11 1 0.000020815 0.000018613 0.000058051 12 1 0.000165515 0.000096557 -0.000029101 13 1 0.000044667 -0.000003612 -0.000055578 14 1 0.000019185 -0.000000099 0.000026269 15 1 -0.000006983 0.000025605 0.000002255 16 1 -0.000030173 0.000012515 -0.000007594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353160 RMS 0.000107303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175784 RMS 0.000053722 Search for a local minimum. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -1.02D-05 DEPred=-6.51D-06 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 6.41D-02 DXNew= 2.4457D+00 1.9237D-01 Trust test= 1.56D+00 RLast= 6.41D-02 DXMaxT set to 1.45D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00120 0.00225 0.00445 0.01203 0.01495 Eigenvalues --- 0.02034 0.02262 0.02491 0.03118 0.03640 Eigenvalues --- 0.03863 0.04909 0.05398 0.05602 0.07425 Eigenvalues --- 0.08877 0.09116 0.09726 0.10277 0.11799 Eigenvalues --- 0.12631 0.13394 0.14163 0.14667 0.16136 Eigenvalues --- 0.16265 0.18574 0.26683 0.30296 0.31411 Eigenvalues --- 0.35319 0.35432 0.35662 0.36176 0.36423 Eigenvalues --- 0.36557 0.36717 0.36779 0.36942 0.37324 Eigenvalues --- 0.60470 0.61942 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-9.50511411D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.75764 -0.84636 0.00453 0.05242 0.03177 Iteration 1 RMS(Cart)= 0.00681895 RMS(Int)= 0.00005811 Iteration 2 RMS(Cart)= 0.00003238 RMS(Int)= 0.00005289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48804 -0.00006 0.00001 0.00003 0.00007 2.48811 R2 9.02349 0.00011 0.01427 0.00853 0.02279 9.04628 R3 2.02853 -0.00001 -0.00009 0.00008 -0.00001 2.02852 R4 2.03028 0.00005 0.00006 0.00002 0.00009 2.03036 R5 2.85248 -0.00007 0.00008 0.00003 0.00016 2.85264 R6 2.03561 -0.00003 0.00003 -0.00004 -0.00001 2.03560 R7 2.93618 0.00003 -0.00015 -0.00005 -0.00022 2.93596 R8 2.05320 0.00003 0.00010 0.00009 0.00019 2.05339 R9 2.04772 -0.00002 0.00009 -0.00009 0.00000 2.04772 R10 2.84983 0.00002 -0.00068 0.00048 -0.00023 2.84959 R11 2.04921 -0.00001 0.00003 -0.00005 -0.00002 2.04919 R12 2.05424 -0.00001 -0.00005 0.00009 0.00004 2.05428 R13 2.48749 -0.00015 -0.00025 0.00015 -0.00008 2.48741 R14 2.03151 -0.00002 0.00027 -0.00011 0.00016 2.03166 R15 2.03125 -0.00005 0.00006 -0.00009 -0.00004 2.03122 R16 2.02858 0.00002 -0.00002 0.00003 0.00001 2.02859 A1 1.09344 -0.00009 -0.00535 -0.00251 -0.00785 1.08559 A2 2.12611 0.00009 0.00035 0.00024 0.00061 2.12673 A3 2.12431 0.00005 -0.00007 0.00015 0.00008 2.12439 A4 2.37520 -0.00002 0.00063 -0.00129 -0.00067 2.37453 A5 1.33270 0.00018 0.00565 0.00345 0.00908 1.34178 A6 2.03276 -0.00014 -0.00029 -0.00039 -0.00070 2.03206 A7 2.18057 0.00005 0.00010 0.00040 0.00048 2.18106 A8 2.08924 -0.00002 -0.00006 -0.00009 -0.00014 2.08909 A9 2.01333 -0.00004 -0.00001 -0.00032 -0.00032 2.01301 A10 1.95157 -0.00003 0.00074 0.00019 0.00088 1.95245 A11 1.90463 0.00003 -0.00071 0.00033 -0.00036 1.90427 A12 1.92503 -0.00004 -0.00015 -0.00032 -0.00047 1.92456 A13 1.89358 0.00001 0.00040 -0.00010 0.00032 1.89389 A14 1.90418 0.00005 0.00007 -0.00012 -0.00004 1.90414 A15 1.88334 -0.00002 -0.00038 0.00003 -0.00036 1.88298 A16 1.94781 0.00007 -0.00107 0.00048 -0.00068 1.94713 A17 1.90766 0.00002 0.00006 0.00027 0.00039 1.90805 A18 1.89693 -0.00002 0.00036 -0.00054 -0.00018 1.89674 A19 1.91619 -0.00002 0.00096 -0.00038 0.00061 1.91680 A20 1.91629 -0.00006 -0.00026 0.00022 -0.00002 1.91627 A21 1.87751 0.00001 -0.00003 -0.00007 -0.00011 1.87740 A22 2.17540 -0.00004 0.00183 -0.00031 0.00171 2.17712 A23 2.01574 0.00003 -0.00103 0.00014 -0.00099 2.01475 A24 2.09188 0.00002 -0.00082 0.00019 -0.00073 2.09115 A25 0.48503 -0.00005 -0.00185 -0.00141 -0.00337 0.48167 A26 2.22865 -0.00010 0.00237 0.00012 0.00266 2.23130 A27 1.90052 0.00004 -0.00134 0.00032 -0.00110 1.89942 A28 2.12963 -0.00005 -0.00017 0.00033 -0.00004 2.12960 A29 2.12529 -0.00002 -0.00020 -0.00061 -0.00067 2.12462 A30 2.02826 0.00007 0.00037 0.00028 0.00070 2.02897 D1 0.87744 0.00011 0.00573 0.00242 0.00815 0.88559 D2 -2.25319 0.00007 0.00272 0.00259 0.00531 -2.24788 D3 3.13442 0.00004 0.00440 -0.00010 0.00430 3.13872 D4 0.00379 0.00000 0.00139 0.00007 0.00146 0.00525 D5 -0.00951 -0.00002 0.00282 -0.00009 0.00274 -0.00677 D6 -3.14014 -0.00005 -0.00019 0.00009 -0.00010 -3.14024 D7 0.57850 0.00008 -0.00845 -0.00119 -0.00950 0.56900 D8 -0.96330 0.00004 -0.00089 -0.00055 -0.00146 -0.96477 D9 2.72477 -0.00001 -0.00394 -0.00206 -0.00599 2.71878 D10 -1.31650 0.00003 -0.00393 0.00052 -0.00331 -1.31980 D11 -2.85830 -0.00001 0.00363 0.00116 0.00473 -2.85357 D12 0.82977 -0.00006 0.00058 -0.00036 0.00021 0.82998 D13 2.97431 0.00005 -0.00938 -0.00222 -0.01152 2.96280 D14 1.43251 0.00001 -0.00183 -0.00158 -0.00348 1.42903 D15 -1.16261 -0.00004 -0.00488 -0.00309 -0.00800 -1.17061 D16 -1.99974 -0.00006 -0.00972 -0.00343 -0.01316 -2.01290 D17 2.18849 -0.00008 -0.01023 -0.00364 -0.01387 2.17463 D18 0.12244 -0.00005 -0.00924 -0.00369 -0.01293 0.10951 D19 1.13131 -0.00003 -0.00683 -0.00360 -0.01043 1.12089 D20 -0.96364 -0.00004 -0.00733 -0.00381 -0.01114 -0.97477 D21 -3.02969 -0.00001 -0.00635 -0.00385 -0.01020 -3.03989 D22 1.18409 -0.00006 -0.00079 -0.00084 -0.00166 1.18243 D23 -2.97617 -0.00003 -0.00024 -0.00083 -0.00107 -2.97724 D24 -0.93171 -0.00002 -0.00003 -0.00106 -0.00109 -0.93279 D25 -2.99768 -0.00004 -0.00095 -0.00038 -0.00135 -2.99903 D26 -0.87476 0.00000 -0.00039 -0.00037 -0.00076 -0.87552 D27 1.16971 0.00000 -0.00019 -0.00060 -0.00078 1.16893 D28 -0.95007 -0.00003 -0.00114 -0.00047 -0.00162 -0.95169 D29 1.17285 0.00001 -0.00058 -0.00045 -0.00103 1.17182 D30 -3.06587 0.00001 -0.00038 -0.00069 -0.00105 -3.06692 D31 2.08971 0.00006 0.00584 0.00260 0.00851 2.09822 D32 -1.03197 0.00005 0.00676 0.00181 0.00862 -1.02335 D33 -0.02827 0.00001 0.00582 0.00220 0.00805 -0.02022 D34 3.13323 -0.00001 0.00673 0.00141 0.00816 3.14140 D35 -2.08896 0.00004 0.00543 0.00238 0.00782 -2.08114 D36 1.07254 0.00003 0.00634 0.00159 0.00793 1.08047 D37 -1.92388 0.00009 -0.00562 -0.00019 -0.00579 -1.92967 D38 0.01534 -0.00003 0.00065 -0.00044 0.00023 0.01557 D39 -3.12830 0.00002 0.00063 -0.00040 0.00022 -3.12808 D40 1.19699 0.00010 -0.00657 0.00063 -0.00591 1.19108 D41 3.13622 -0.00002 -0.00030 0.00038 0.00011 3.13633 D42 -0.00742 0.00003 -0.00032 0.00042 0.00010 -0.00732 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.030944 0.001800 NO RMS Displacement 0.006824 0.001200 NO Predicted change in Energy=-3.658579D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002283 -0.359946 0.304736 2 6 0 -0.610749 -1.511687 0.496658 3 6 0 -1.557832 -2.163329 -0.481676 4 6 0 -2.999732 -2.263650 0.088119 5 6 0 -3.632804 -0.903129 0.236724 6 6 0 -4.739598 -0.521099 -0.364648 7 1 0 0.660889 0.059380 1.037307 8 1 0 -0.449244 -2.054358 1.413048 9 1 0 -3.105581 -0.215517 0.873190 10 1 0 -5.292178 -1.177565 -1.011999 11 1 0 -5.141803 0.465501 -0.233432 12 1 0 -0.140809 0.208874 -0.596172 13 1 0 -1.204374 -3.166383 -0.704542 14 1 0 -1.581489 -1.604866 -1.409985 15 1 0 -3.603085 -2.880251 -0.568889 16 1 0 -2.958160 -2.757981 1.055409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316652 0.000000 3 C 2.508061 1.509550 0.000000 4 C 3.557487 2.537635 1.553643 0.000000 5 C 3.671561 3.093659 2.531741 1.507940 0.000000 6 C 4.787088 4.332494 3.582493 2.503720 1.316278 7 H 1.073448 2.092275 3.488620 4.438194 4.472488 8 H 2.073442 1.077194 2.197912 2.881705 3.583869 9 H 3.158237 2.836551 2.832872 2.195994 1.075111 10 H 5.512285 4.929854 3.898502 2.764987 2.094791 11 H 5.233131 4.997274 4.451654 3.484269 2.090759 12 H 1.074421 2.091758 2.765576 3.841233 3.758230 13 H 3.215549 2.129152 1.086608 2.160219 3.450445 14 H 2.642723 2.141566 1.083604 2.165577 2.722495 15 H 4.481176 3.458675 2.169019 1.084385 2.135159 16 H 3.879599 2.715840 2.162674 1.087080 2.136789 6 7 8 9 10 6 C 0.000000 7 H 5.609607 0.000000 8 H 4.890626 2.416913 0.000000 9 H 2.072592 3.780052 3.275501 0.000000 10 H 1.074875 6.416284 5.486677 3.043137 0.000000 11 H 1.073483 5.954069 5.575006 2.415491 1.824403 12 H 4.662117 1.825739 3.042091 3.336017 5.350863 13 H 4.428415 4.113246 2.508188 3.848563 4.556322 14 H 3.498705 3.713113 3.074660 3.076692 3.756354 15 H 2.626589 5.422432 3.815348 3.070490 2.438959 16 H 3.192761 4.586432 2.630142 2.553245 3.495645 11 12 13 14 15 11 H 0.000000 12 H 5.020695 0.000000 13 H 5.377348 3.540519 0.000000 14 H 4.283285 2.455097 1.754481 0.000000 15 H 3.697869 4.640129 2.419522 2.533950 0.000000 16 H 4.101249 4.412189 2.517932 3.050092 1.751920 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 -2.250456 -0.985294 -0.128983 2 6 0 -1.701093 0.139714 0.278607 3 6 0 -0.660036 0.920856 -0.486088 4 6 0 0.698690 0.964622 0.266078 5 6 0 1.345448 -0.396442 0.321672 6 6 0 2.527019 -0.686516 -0.180657 7 1 0 -2.986202 -1.501622 0.457851 8 1 0 -1.987345 0.560000 1.228220 9 1 0 0.763504 -1.165143 0.797386 10 1 0 3.136285 0.052960 -0.667817 11 1 0 2.936739 -1.677132 -0.124304 12 1 0 -1.988180 -1.433741 -1.069455 13 1 0 -1.010693 1.939963 -0.624577 14 1 0 -0.508684 0.484842 -1.466487 15 1 0 1.360583 1.666362 -0.229251 16 1 0 0.526554 1.331880 1.274657 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9312022 1.9496623 1.6691327 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 217.8261685919 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= 9.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000304 -0.000326 0.000570 Ang= -0.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692647080 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002073 -0.000348429 -0.000006346 2 6 -0.000044738 0.000077799 -0.000115824 3 6 0.000084656 -0.000027991 -0.000007735 4 6 0.000025328 -0.000052300 -0.000133940 5 6 0.000018595 0.000504168 0.000318838 6 6 -0.000119006 -0.000327471 -0.000072294 7 1 -0.000076798 0.000075426 0.000011442 8 1 -0.000022603 0.000013326 0.000009739 9 1 -0.000042014 -0.000027610 0.000015654 10 1 0.000091036 -0.000010104 -0.000011306 11 1 -0.000040531 -0.000016808 0.000020554 12 1 0.000141161 0.000055173 -0.000027656 13 1 0.000015330 0.000021710 0.000004753 14 1 0.000026714 -0.000005461 -0.000009031 15 1 -0.000013254 0.000040547 -0.000008468 16 1 -0.000041803 0.000028025 0.000011617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504168 RMS 0.000121711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159936 RMS 0.000058779 Search for a local minimum. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -6.34D-06 DEPred=-3.66D-06 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 5.04D-02 DXNew= 2.4457D+00 1.5117D-01 Trust test= 1.73D+00 RLast= 5.04D-02 DXMaxT set to 1.45D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00117 0.00185 0.00315 0.01109 0.01480 Eigenvalues --- 0.02014 0.02237 0.02478 0.03116 0.03636 Eigenvalues --- 0.03810 0.05244 0.05420 0.05643 0.07474 Eigenvalues --- 0.09016 0.09069 0.09833 0.10292 0.11520 Eigenvalues --- 0.12818 0.12877 0.14199 0.14673 0.16140 Eigenvalues --- 0.16304 0.20153 0.26745 0.30225 0.31442 Eigenvalues --- 0.35339 0.35432 0.35661 0.36180 0.36411 Eigenvalues --- 0.36577 0.36746 0.36763 0.36897 0.37377 Eigenvalues --- 0.59971 0.62157 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-9.83389917D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.18499 -1.28577 -0.38857 0.57361 -0.08428 Iteration 1 RMS(Cart)= 0.00769600 RMS(Int)= 0.00003607 Iteration 2 RMS(Cart)= 0.00004521 RMS(Int)= 0.00001244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48811 -0.00011 -0.00009 -0.00007 -0.00015 2.48796 R2 9.04628 0.00006 0.01994 0.00611 0.02604 9.07232 R3 2.02852 -0.00001 -0.00004 0.00002 -0.00002 2.02850 R4 2.03036 0.00003 0.00022 -0.00011 0.00011 2.03047 R5 2.85264 -0.00005 -0.00011 -0.00002 -0.00013 2.85251 R6 2.03560 0.00000 0.00000 0.00006 0.00007 2.03567 R7 2.93596 0.00003 -0.00030 -0.00005 -0.00034 2.93562 R8 2.05339 -0.00002 0.00017 -0.00004 0.00013 2.05353 R9 2.04772 0.00000 0.00001 0.00005 0.00006 2.04778 R10 2.84959 0.00001 -0.00001 0.00016 0.00014 2.84974 R11 2.04919 -0.00001 0.00002 -0.00003 -0.00001 2.04918 R12 2.05428 0.00000 0.00001 0.00004 0.00006 2.05434 R13 2.48741 -0.00006 -0.00001 -0.00002 -0.00003 2.48737 R14 2.03166 -0.00003 0.00009 -0.00003 0.00007 2.03173 R15 2.03122 -0.00003 -0.00002 -0.00008 -0.00011 2.03111 R16 2.02859 0.00000 -0.00009 0.00010 0.00001 2.02860 A1 1.08559 -0.00004 -0.00713 -0.00240 -0.00955 1.07604 A2 2.12673 0.00005 0.00102 -0.00056 0.00045 2.12718 A3 2.12439 0.00004 0.00008 0.00019 0.00028 2.12468 A4 2.37453 -0.00011 -0.00005 -0.00192 -0.00196 2.37257 A5 1.34178 0.00015 0.00765 0.00365 0.01129 1.35307 A6 2.03206 -0.00009 -0.00110 0.00037 -0.00074 2.03132 A7 2.18106 -0.00003 0.00004 0.00029 0.00033 2.18138 A8 2.08909 0.00002 0.00012 -0.00022 -0.00010 2.08899 A9 2.01301 0.00001 -0.00014 -0.00007 -0.00021 2.01280 A10 1.95245 -0.00010 0.00113 -0.00064 0.00048 1.95294 A11 1.90427 0.00003 -0.00036 -0.00019 -0.00054 1.90373 A12 1.92456 0.00001 -0.00046 0.00031 -0.00015 1.92441 A13 1.89389 0.00002 0.00012 -0.00018 -0.00006 1.89383 A14 1.90414 0.00007 -0.00022 0.00068 0.00047 1.90461 A15 1.88298 -0.00002 -0.00025 0.00003 -0.00022 1.88276 A16 1.94713 0.00011 0.00010 0.00023 0.00031 1.94744 A17 1.90805 0.00002 0.00019 -0.00007 0.00012 1.90817 A18 1.89674 -0.00003 -0.00022 0.00019 -0.00003 1.89672 A19 1.91680 -0.00004 0.00012 0.00003 0.00016 1.91697 A20 1.91627 -0.00008 -0.00028 -0.00019 -0.00047 1.91580 A21 1.87740 0.00002 0.00009 -0.00020 -0.00011 1.87729 A22 2.17712 -0.00010 0.00022 -0.00036 -0.00010 2.17702 A23 2.01475 0.00006 -0.00031 0.00040 0.00006 2.01481 A24 2.09115 0.00004 0.00009 -0.00003 0.00004 2.09119 A25 0.48167 -0.00011 -0.00148 -0.00094 -0.00248 0.47918 A26 2.23130 -0.00010 -0.00034 -0.00043 -0.00075 2.23056 A27 1.89942 0.00011 0.00011 0.00101 0.00112 1.90055 A28 2.12960 -0.00001 0.00011 0.00002 0.00011 2.12971 A29 2.12462 0.00000 -0.00099 0.00019 -0.00078 2.12384 A30 2.02897 0.00001 0.00088 -0.00021 0.00067 2.02963 D1 0.88559 0.00011 0.00675 0.00224 0.00897 0.89456 D2 -2.24788 0.00010 0.00432 0.00225 0.00655 -2.24133 D3 3.13872 -0.00004 0.00387 -0.00083 0.00304 -3.14143 D4 0.00525 -0.00005 0.00144 -0.00082 0.00062 0.00587 D5 -0.00677 -0.00004 0.00282 -0.00067 0.00215 -0.00462 D6 -3.14024 -0.00005 0.00039 -0.00066 -0.00026 -3.14050 D7 0.56900 0.00014 -0.00566 -0.00026 -0.00590 0.56310 D8 -0.96477 0.00005 -0.00516 -0.00035 -0.00551 -0.97027 D9 2.71878 0.00001 -0.00682 -0.00111 -0.00793 2.71085 D10 -1.31980 0.00008 -0.00062 0.00236 0.00174 -1.31806 D11 -2.85357 0.00000 -0.00012 0.00226 0.00214 -2.85143 D12 0.82998 -0.00005 -0.00178 0.00150 -0.00029 0.82969 D13 2.96280 0.00008 -0.00690 -0.00154 -0.00843 2.95437 D14 1.42903 -0.00001 -0.00640 -0.00163 -0.00803 1.42100 D15 -1.17061 -0.00005 -0.00805 -0.00239 -0.01046 -1.18107 D16 -2.01290 -0.00004 -0.01215 -0.00375 -0.01590 -2.02880 D17 2.17463 -0.00002 -0.01277 -0.00299 -0.01576 2.15886 D18 0.10951 -0.00002 -0.01198 -0.00309 -0.01508 0.09443 D19 1.12089 -0.00003 -0.00981 -0.00375 -0.01357 1.10731 D20 -0.97477 -0.00001 -0.01043 -0.00300 -0.01344 -0.98821 D21 -3.03989 -0.00001 -0.00964 -0.00310 -0.01275 -3.05264 D22 1.18243 -0.00004 -0.00205 0.00015 -0.00192 1.18052 D23 -2.97724 -0.00001 -0.00170 0.00029 -0.00143 -2.97867 D24 -0.93279 0.00001 -0.00162 0.00011 -0.00151 -0.93430 D25 -2.99903 -0.00005 -0.00171 -0.00061 -0.00233 -3.00137 D26 -0.87552 -0.00002 -0.00137 -0.00047 -0.00184 -0.87736 D27 1.16893 0.00000 -0.00128 -0.00064 -0.00193 1.16700 D28 -0.95169 -0.00003 -0.00207 -0.00030 -0.00237 -0.95407 D29 1.17182 0.00000 -0.00172 -0.00016 -0.00188 1.16994 D30 -3.06692 0.00002 -0.00164 -0.00033 -0.00197 -3.06889 D31 2.09822 0.00008 0.00472 0.00091 0.00563 2.10385 D32 -1.02335 0.00006 0.00490 0.00036 0.00526 -1.01809 D33 -0.02022 0.00002 0.00433 0.00083 0.00516 -0.01505 D34 3.14140 -0.00001 0.00451 0.00028 0.00479 -3.13699 D35 -2.08114 0.00006 0.00432 0.00117 0.00548 -2.07566 D36 1.08047 0.00004 0.00450 0.00062 0.00512 1.08559 D37 -1.92967 0.00014 0.00047 0.00062 0.00110 -1.92857 D38 0.01557 -0.00006 -0.00024 -0.00027 -0.00051 0.01506 D39 -3.12808 0.00001 0.00013 -0.00023 -0.00008 -3.12816 D40 1.19108 0.00016 0.00028 0.00120 0.00148 1.19256 D41 3.13633 -0.00003 -0.00043 0.00030 -0.00013 3.13620 D42 -0.00732 0.00004 -0.00006 0.00035 0.00030 -0.00703 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.038713 0.001800 NO RMS Displacement 0.007700 0.001200 NO Predicted change in Energy=-2.770282D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006614 -0.362660 0.302944 2 6 0 -0.613511 -1.507312 0.499369 3 6 0 -1.557596 -2.159584 -0.481336 4 6 0 -3.000421 -2.263360 0.084995 5 6 0 -3.635943 -0.904203 0.236382 6 6 0 -4.745302 -0.524227 -0.361519 7 1 0 0.669130 0.056310 1.036295 8 1 0 -0.463022 -2.044398 1.420951 9 1 0 -3.108508 -0.215951 0.872040 10 1 0 -5.298137 -1.181231 -1.008013 11 1 0 -5.148683 0.461586 -0.227956 12 1 0 -0.120323 0.200669 -0.603178 13 1 0 -1.201549 -3.161813 -0.704132 14 1 0 -1.579799 -1.600542 -1.409370 15 1 0 -3.601553 -2.879182 -0.574762 16 1 0 -2.960228 -2.760107 1.051139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316574 0.000000 3 C 2.508143 1.509483 0.000000 4 C 3.564046 2.537845 1.553462 0.000000 5 C 3.683194 3.093218 2.531921 1.508016 0.000000 6 C 4.800867 4.333507 3.584720 2.503711 1.316262 7 H 1.073438 2.092456 3.488796 4.444260 4.482868 8 H 2.073341 1.077229 2.197739 2.875954 3.573608 9 H 3.170075 2.833992 2.831018 2.196134 1.075146 10 H 5.525309 4.931962 3.902077 2.764989 2.094791 11 H 5.247696 4.997334 4.453160 3.484006 2.090304 12 H 1.074480 2.091899 2.766115 3.852270 3.779575 13 H 3.210782 2.128750 1.086679 2.160065 3.450745 14 H 2.642173 2.141422 1.083636 2.165785 2.724173 15 H 4.485768 3.458927 2.168942 1.084378 2.135340 16 H 3.887119 2.716804 2.162518 1.087109 2.136539 6 7 8 9 10 6 C 0.000000 7 H 5.622009 0.000000 8 H 4.881192 2.417168 0.000000 9 H 2.072630 3.790997 3.262379 0.000000 10 H 1.074818 6.427984 5.479348 3.043162 0.000000 11 H 1.073491 5.967372 5.563656 2.414821 1.824739 12 H 4.687676 1.825363 3.042181 3.358436 5.374318 13 H 4.430850 4.109117 2.511975 3.846935 4.560381 14 H 3.503835 3.712697 3.074885 3.075528 3.763369 15 H 2.626680 5.426910 3.811837 3.070688 2.439086 16 H 3.190807 4.593981 2.623935 2.554758 3.492674 11 12 13 14 15 11 H 0.000000 12 H 5.049086 0.000000 13 H 5.379185 3.533487 0.000000 14 H 4.287778 2.454461 1.754423 0.000000 15 H 3.697920 4.648145 2.420048 2.533570 0.000000 16 H 4.099356 4.423575 2.517001 3.050292 1.751865 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 -2.261099 -0.978708 -0.130490 2 6 0 -1.698377 0.137404 0.283036 3 6 0 -0.659696 0.918942 -0.484348 4 6 0 0.701179 0.963481 0.263502 5 6 0 1.348000 -0.397614 0.319681 6 6 0 2.530646 -0.687150 -0.180380 7 1 0 -2.996425 -1.494486 0.457335 8 1 0 -1.972490 0.550695 1.239317 9 1 0 0.765328 -1.166634 0.794065 10 1 0 3.140623 0.052514 -0.666240 11 1 0 2.939795 -1.677970 -0.123317 12 1 0 -2.011559 -1.420233 -1.077747 13 1 0 -1.011523 1.937919 -0.621373 14 1 0 -0.511557 0.483451 -1.465506 15 1 0 1.361726 1.664472 -0.234660 16 1 0 0.532166 1.332141 1.272130 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9580401 1.9423834 1.6654303 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 217.7658478396 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= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000535 -0.000426 0.000648 Ang= -0.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692653586 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040690 -0.000183580 -0.000108977 2 6 0.000030983 -0.000020497 -0.000070099 3 6 0.000053254 -0.000028637 -0.000030277 4 6 0.000027101 -0.000003987 -0.000078391 5 6 0.000046420 0.000406042 0.000241104 6 6 -0.000021685 -0.000201890 -0.000009438 7 1 -0.000129348 0.000050027 0.000085999 8 1 -0.000002963 0.000001673 -0.000005103 9 1 -0.000042023 -0.000036700 0.000012813 10 1 0.000060005 -0.000002653 -0.000027541 11 1 -0.000125279 -0.000047451 -0.000024662 12 1 0.000096856 0.000004698 -0.000010902 13 1 -0.000009547 0.000018164 0.000019505 14 1 0.000014728 -0.000012763 0.000000686 15 1 -0.000027403 0.000052878 -0.000000755 16 1 -0.000011788 0.000004677 0.000006038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406042 RMS 0.000091148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165363 RMS 0.000053645 Search for a local minimum. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -6.51D-06 DEPred=-2.77D-06 R= 2.35D+00 TightC=F SS= 1.41D+00 RLast= 5.38D-02 DXNew= 2.4457D+00 1.6125D-01 Trust test= 2.35D+00 RLast= 5.38D-02 DXMaxT set to 1.45D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00116 0.00145 0.00274 0.01072 0.01474 Eigenvalues --- 0.02000 0.02238 0.02483 0.03102 0.03614 Eigenvalues --- 0.03784 0.05372 0.05522 0.05804 0.07433 Eigenvalues --- 0.08529 0.09003 0.09290 0.10025 0.11377 Eigenvalues --- 0.12327 0.12878 0.14116 0.15003 0.16146 Eigenvalues --- 0.16343 0.19719 0.26703 0.30252 0.31480 Eigenvalues --- 0.35339 0.35438 0.35663 0.36192 0.36433 Eigenvalues --- 0.36602 0.36706 0.36779 0.36904 0.37388 Eigenvalues --- 0.59882 0.62304 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-9.12320293D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.38379 -3.45970 0.12033 1.68368 -0.72809 Iteration 1 RMS(Cart)= 0.00885170 RMS(Int)= 0.00004949 Iteration 2 RMS(Cart)= 0.00005529 RMS(Int)= 0.00002565 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48796 -0.00005 -0.00025 0.00010 -0.00016 2.48780 R2 9.07232 0.00005 0.02707 0.00303 0.03011 9.10243 R3 2.02850 0.00000 0.00011 -0.00010 0.00001 2.02851 R4 2.03047 0.00000 -0.00005 0.00007 0.00002 2.03049 R5 2.85251 -0.00002 -0.00022 -0.00009 -0.00032 2.85219 R6 2.03567 -0.00001 0.00008 -0.00002 0.00006 2.03573 R7 2.93562 0.00002 -0.00032 -0.00008 -0.00041 2.93521 R8 2.05353 -0.00002 0.00009 -0.00002 0.00008 2.05360 R9 2.04778 -0.00001 -0.00001 -0.00001 -0.00002 2.04776 R10 2.84974 0.00001 0.00122 -0.00054 0.00068 2.85042 R11 2.04918 -0.00001 -0.00008 0.00003 -0.00005 2.04913 R12 2.05434 0.00000 0.00017 -0.00011 0.00007 2.05441 R13 2.48737 -0.00001 0.00026 -0.00018 0.00007 2.48745 R14 2.03173 -0.00004 -0.00023 0.00007 -0.00016 2.03157 R15 2.03111 -0.00001 -0.00030 0.00016 -0.00013 2.03098 R16 2.02860 0.00000 0.00015 -0.00009 0.00006 2.02866 A1 1.07604 -0.00001 -0.00986 -0.00076 -0.01060 1.06544 A2 2.12718 0.00001 -0.00015 -0.00016 -0.00040 2.12678 A3 2.12468 0.00002 0.00053 0.00015 0.00070 2.12538 A4 2.37257 -0.00014 -0.00409 -0.00044 -0.00455 2.36801 A5 1.35307 0.00009 0.01228 0.00086 0.01316 1.36624 A6 2.03132 -0.00003 -0.00038 0.00001 -0.00030 2.03102 A7 2.18138 -0.00006 0.00058 0.00001 0.00064 2.18202 A8 2.08899 0.00003 -0.00026 0.00004 -0.00024 2.08875 A9 2.01280 0.00003 -0.00033 -0.00005 -0.00040 2.01240 A10 1.95294 -0.00011 -0.00013 0.00004 -0.00007 1.95286 A11 1.90373 0.00004 -0.00021 -0.00006 -0.00028 1.90345 A12 1.92441 0.00002 0.00002 0.00020 0.00023 1.92464 A13 1.89383 0.00002 -0.00076 0.00013 -0.00064 1.89319 A14 1.90461 0.00004 0.00100 -0.00028 0.00072 1.90533 A15 1.88276 -0.00001 0.00006 -0.00004 0.00002 1.88279 A16 1.94744 0.00011 0.00209 0.00038 0.00251 1.94995 A17 1.90817 0.00002 -0.00015 0.00004 -0.00012 1.90805 A18 1.89672 -0.00005 -0.00020 -0.00019 -0.00040 1.89631 A19 1.91697 -0.00006 -0.00096 -0.00042 -0.00140 1.91557 A20 1.91580 -0.00004 -0.00046 0.00002 -0.00043 1.91537 A21 1.87729 0.00002 -0.00040 0.00016 -0.00024 1.87705 A22 2.17702 -0.00008 -0.00284 0.00012 -0.00280 2.17422 A23 2.01481 0.00004 0.00180 -0.00027 0.00157 2.01638 A24 2.09119 0.00004 0.00107 0.00015 0.00126 2.09245 A25 0.47918 -0.00010 -0.00098 -0.00039 -0.00127 0.47791 A26 2.23056 -0.00010 -0.00587 -0.00066 -0.00658 2.22397 A27 1.90055 0.00017 0.00485 0.00135 0.00623 1.90677 A28 2.12971 -0.00002 0.00035 -0.00070 -0.00030 2.12941 A29 2.12384 0.00007 -0.00058 0.00092 0.00030 2.12415 A30 2.02963 -0.00005 0.00024 -0.00022 -0.00001 2.02963 D1 0.89456 0.00008 0.00756 0.00028 0.00786 0.90242 D2 -2.24133 0.00009 0.00714 0.00031 0.00747 -2.23386 D3 -3.14143 -0.00009 -0.00085 -0.00050 -0.00132 3.14044 D4 0.00587 -0.00008 -0.00126 -0.00046 -0.00171 0.00416 D5 -0.00462 -0.00005 -0.00030 -0.00005 -0.00036 -0.00498 D6 -3.14050 -0.00003 -0.00072 -0.00002 -0.00075 -3.14125 D7 0.56310 0.00012 0.00218 0.00001 0.00216 0.56526 D8 -0.97027 0.00005 -0.00965 0.00068 -0.00895 -0.97922 D9 2.71085 0.00002 -0.00866 -0.00031 -0.00896 2.70189 D10 -1.31806 0.00008 0.01045 0.00083 0.01122 -1.30684 D11 -2.85143 0.00001 -0.00139 0.00150 0.00010 -2.85133 D12 0.82969 -0.00002 -0.00040 0.00052 0.00009 0.82978 D13 2.95437 0.00006 -0.00087 0.00003 -0.00085 2.95352 D14 1.42100 -0.00001 -0.01270 0.00070 -0.01196 1.40903 D15 -1.18107 -0.00004 -0.01171 -0.00029 -0.01198 -1.19304 D16 -2.02880 0.00000 -0.01536 -0.00088 -0.01625 -2.04505 D17 2.15886 0.00002 -0.01419 -0.00103 -0.01522 2.14364 D18 0.09443 0.00000 -0.01415 -0.00106 -0.01522 0.07921 D19 1.10731 -0.00001 -0.01496 -0.00091 -0.01588 1.09144 D20 -0.98821 0.00001 -0.01379 -0.00106 -0.01485 -1.00306 D21 -3.05264 -0.00001 -0.01376 -0.00110 -0.01484 -3.06749 D22 1.18052 -0.00002 -0.00156 0.00049 -0.00105 1.17947 D23 -2.97867 -0.00001 -0.00151 0.00024 -0.00125 -2.97991 D24 -0.93430 0.00000 -0.00218 0.00035 -0.00183 -0.93613 D25 -3.00137 -0.00003 -0.00240 0.00053 -0.00186 -3.00322 D26 -0.87736 -0.00002 -0.00235 0.00028 -0.00206 -0.87942 D27 1.16700 -0.00001 -0.00303 0.00039 -0.00264 1.16436 D28 -0.95407 -0.00001 -0.00220 0.00040 -0.00179 -0.95585 D29 1.16994 0.00000 -0.00214 0.00016 -0.00199 1.16795 D30 -3.06889 0.00001 -0.00282 0.00026 -0.00257 -3.07145 D31 2.10385 0.00006 -0.00010 0.00028 0.00018 2.10403 D32 -1.01809 0.00004 -0.00204 0.00046 -0.00159 -1.01968 D33 -0.01505 0.00001 -0.00064 0.00027 -0.00038 -0.01543 D34 -3.13699 -0.00002 -0.00259 0.00044 -0.00214 -3.13914 D35 -2.07566 0.00005 0.00070 0.00030 0.00101 -2.07464 D36 1.08559 0.00002 -0.00124 0.00048 -0.00076 1.08483 D37 -1.92857 0.00011 0.01162 0.00025 0.01187 -1.91670 D38 0.01506 -0.00006 -0.00192 0.00012 -0.00181 0.01325 D39 -3.12816 -0.00002 -0.00118 -0.00056 -0.00173 -3.12989 D40 1.19256 0.00014 0.01365 0.00006 0.01371 1.20627 D41 3.13620 -0.00003 0.00010 -0.00006 0.00003 3.13623 D42 -0.00703 0.00001 0.00085 -0.00074 0.00011 -0.00691 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.047020 0.001800 NO RMS Displacement 0.008857 0.001200 NO Predicted change in Energy=-1.402975D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.017890 -0.366693 0.299853 2 6 0 -0.615087 -1.503454 0.500493 3 6 0 -1.557737 -2.155033 -0.481789 4 6 0 -3.000646 -2.260953 0.083342 5 6 0 -3.640264 -0.903813 0.239085 6 6 0 -4.750829 -0.528339 -0.359506 7 1 0 0.677628 0.051973 1.035883 8 1 0 -0.476898 -2.034459 1.427547 9 1 0 -3.117098 -0.215618 0.878180 10 1 0 -5.298426 -1.186591 -1.009063 11 1 0 -5.160438 0.454617 -0.223614 12 1 0 -0.095441 0.190794 -0.611680 13 1 0 -1.200914 -3.156967 -0.704875 14 1 0 -1.579152 -1.595343 -1.409439 15 1 0 -3.600999 -2.875283 -0.578469 16 1 0 -2.960423 -2.760841 1.047903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316488 0.000000 3 C 2.508331 1.509312 0.000000 4 C 3.570245 2.537462 1.553248 0.000000 5 C 3.697875 3.095093 2.534192 1.508376 0.000000 6 C 4.816800 4.335298 3.585655 2.502241 1.316300 7 H 1.073442 2.092154 3.488705 4.448220 4.493618 8 H 2.073150 1.077261 2.197343 2.868360 3.563382 9 H 3.191463 2.839231 2.835922 2.197436 1.075061 10 H 5.536128 4.930804 3.899828 2.761774 2.094597 11 H 5.269121 5.001858 4.456050 3.483281 2.090538 12 H 1.074490 2.092232 2.767324 3.864496 3.806275 13 H 3.206336 2.128429 1.086720 2.159435 3.452273 14 H 2.642310 2.141426 1.083626 2.166120 2.728374 15 H 4.490081 3.458576 2.168647 1.084352 2.134627 16 H 3.893824 2.716851 2.162057 1.087144 2.136568 6 7 8 9 10 6 C 0.000000 7 H 5.634893 0.000000 8 H 4.871185 2.416512 0.000000 9 H 2.073339 3.807417 3.252791 0.000000 10 H 1.074748 6.436542 5.468371 3.043463 0.000000 11 H 1.073521 5.985939 5.554942 2.416278 1.824701 12 H 4.717349 1.825205 3.042319 3.393415 5.396866 13 H 4.430673 4.105662 2.516236 3.850890 4.556810 14 H 3.507191 3.712991 3.075105 3.082550 3.763028 15 H 2.622633 5.429697 3.806717 3.070799 2.432766 16 H 3.189109 4.598639 2.615274 2.555682 3.489359 11 12 13 14 15 11 H 0.000000 12 H 5.086687 0.000000 13 H 5.380797 3.526791 0.000000 14 H 4.293497 2.455219 1.754464 0.000000 15 H 3.694050 4.657345 2.419862 2.533105 0.000000 16 H 4.098291 4.435593 2.514959 3.050381 1.751719 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 -2.273509 -0.970953 -0.132814 2 6 0 -1.696300 0.135396 0.286665 3 6 0 -0.659022 0.916579 -0.482640 4 6 0 0.703224 0.960261 0.262313 5 6 0 1.351902 -0.400287 0.319966 6 6 0 2.534587 -0.685808 -0.182408 7 1 0 -3.006159 -1.486937 0.458170 8 1 0 -1.956727 0.540582 1.250248 9 1 0 0.772807 -1.169822 0.797693 10 1 0 3.139895 0.055596 -0.671290 11 1 0 2.948402 -1.674668 -0.124434 12 1 0 -2.038975 -1.404614 -1.087518 13 1 0 -1.010494 1.935996 -0.617614 14 1 0 -0.513746 0.482062 -1.464646 15 1 0 1.363406 1.660139 -0.237837 16 1 0 0.536304 1.330540 1.270734 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9918375 1.9332775 1.6614042 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 217.6882656963 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= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000884 -0.000490 0.000623 Ang= -0.14 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722941. 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) = -231.692660497 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015869 -0.000024942 -0.000046927 2 6 0.000011304 -0.000024317 -0.000010236 3 6 0.000018552 0.000006326 -0.000025074 4 6 -0.000018697 0.000024333 0.000029841 5 6 0.000031091 -0.000000438 -0.000036208 6 6 0.000042540 0.000108709 0.000121944 7 1 -0.000042908 0.000012879 0.000038941 8 1 0.000007130 -0.000000432 -0.000005361 9 1 0.000005178 0.000010024 0.000001257 10 1 0.000025850 -0.000024331 -0.000032305 11 1 -0.000104617 -0.000052816 -0.000044099 12 1 0.000012481 -0.000016277 0.000006910 13 1 -0.000015161 0.000003145 0.000003953 14 1 0.000012920 -0.000001417 -0.000004170 15 1 0.000009098 -0.000014368 -0.000000449 16 1 -0.000010630 -0.000006078 0.000001983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121944 RMS 0.000035528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106235 RMS 0.000022029 Search for a local minimum. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 DE= -6.91D-06 DEPred=-1.40D-06 R= 4.93D+00 TightC=F SS= 1.41D+00 RLast= 6.18D-02 DXNew= 2.4457D+00 1.8543D-01 Trust test= 4.93D+00 RLast= 6.18D-02 DXMaxT set to 1.45D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00114 0.00177 0.00258 0.01043 0.01468 Eigenvalues --- 0.01928 0.02260 0.02468 0.02939 0.03447 Eigenvalues --- 0.03759 0.04378 0.05375 0.05612 0.07106 Eigenvalues --- 0.08061 0.09037 0.09186 0.10021 0.11438 Eigenvalues --- 0.12034 0.12994 0.14133 0.15012 0.16150 Eigenvalues --- 0.16313 0.17618 0.26689 0.30270 0.31494 Eigenvalues --- 0.35330 0.35439 0.35658 0.36186 0.36434 Eigenvalues --- 0.36570 0.36701 0.36776 0.36929 0.37447 Eigenvalues --- 0.60060 0.62303 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.44411959D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44033 -0.85413 0.34523 0.30351 -0.23494 Iteration 1 RMS(Cart)= 0.00220231 RMS(Int)= 0.00000860 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000839 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000839 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48780 -0.00001 0.00002 -0.00004 -0.00002 2.48778 R2 9.10243 0.00001 0.00600 0.00285 0.00885 9.11128 R3 2.02851 0.00001 0.00000 0.00003 0.00003 2.02854 R4 2.03049 -0.00002 -0.00004 -0.00001 -0.00006 2.03043 R5 2.85219 -0.00001 -0.00005 -0.00005 -0.00011 2.85208 R6 2.03573 0.00000 0.00002 -0.00002 0.00000 2.03573 R7 2.93521 0.00001 -0.00009 0.00014 0.00005 2.93526 R8 2.05360 -0.00001 -0.00002 0.00001 -0.00001 2.05359 R9 2.04776 0.00000 0.00000 0.00001 0.00000 2.04776 R10 2.85042 0.00000 0.00000 0.00011 0.00012 2.85054 R11 2.04913 0.00000 -0.00001 0.00002 0.00002 2.04914 R12 2.05441 0.00000 0.00001 0.00003 0.00004 2.05445 R13 2.48745 0.00001 -0.00001 0.00004 0.00003 2.48747 R14 2.03157 0.00001 -0.00003 0.00006 0.00003 2.03160 R15 2.03098 0.00002 0.00001 0.00005 0.00007 2.03105 R16 2.02866 -0.00001 0.00001 -0.00005 -0.00004 2.02862 A1 1.06544 0.00001 -0.00180 -0.00012 -0.00193 1.06351 A2 2.12678 -0.00001 -0.00047 0.00022 -0.00025 2.12653 A3 2.12538 0.00000 0.00023 -0.00010 0.00013 2.12551 A4 2.36801 -0.00005 -0.00145 0.00026 -0.00120 2.36682 A5 1.36624 0.00001 0.00257 -0.00011 0.00246 1.36870 A6 2.03102 0.00001 0.00025 -0.00013 0.00012 2.03115 A7 2.18202 -0.00002 0.00026 -0.00003 0.00023 2.18225 A8 2.08875 0.00001 -0.00013 0.00001 -0.00011 2.08864 A9 2.01240 0.00001 -0.00014 0.00002 -0.00012 2.01228 A10 1.95286 -0.00003 -0.00030 0.00010 -0.00018 1.95268 A11 1.90345 0.00001 -0.00006 0.00007 0.00001 1.90346 A12 1.92464 0.00001 0.00023 -0.00016 0.00007 1.92471 A13 1.89319 0.00000 -0.00017 -0.00008 -0.00026 1.89293 A14 1.90533 0.00002 0.00022 0.00012 0.00034 1.90567 A15 1.88279 -0.00001 0.00008 -0.00005 0.00002 1.88281 A16 1.94995 0.00002 0.00056 0.00014 0.00072 1.95067 A17 1.90805 -0.00001 0.00002 -0.00016 -0.00016 1.90789 A18 1.89631 0.00000 -0.00014 0.00003 -0.00011 1.89620 A19 1.91557 0.00000 -0.00037 0.00026 -0.00012 1.91544 A20 1.91537 -0.00001 -0.00005 -0.00012 -0.00017 1.91520 A21 1.87705 0.00000 -0.00003 -0.00016 -0.00019 1.87686 A22 2.17422 -0.00001 -0.00053 -0.00008 -0.00063 2.17359 A23 2.01638 0.00001 0.00029 0.00004 0.00034 2.01672 A24 2.09245 0.00000 0.00025 0.00005 0.00031 2.09276 A25 0.47791 -0.00002 -0.00098 -0.00137 -0.00234 0.47558 A26 2.22397 -0.00006 -0.00080 0.00029 -0.00054 2.22343 A27 1.90677 0.00011 0.00155 0.00057 0.00212 1.90889 A28 2.12941 -0.00004 -0.00011 -0.00014 -0.00022 2.12919 A29 2.12415 0.00009 0.00040 0.00029 0.00066 2.12481 A30 2.02963 -0.00005 -0.00029 -0.00014 -0.00045 2.02918 D1 0.90242 0.00002 0.00117 -0.00014 0.00104 0.90345 D2 -2.23386 0.00003 0.00151 -0.00015 0.00136 -2.23251 D3 3.14044 -0.00003 -0.00112 0.00009 -0.00102 3.13942 D4 0.00416 -0.00003 -0.00078 0.00007 -0.00071 0.00346 D5 -0.00498 -0.00001 -0.00066 0.00009 -0.00057 -0.00555 D6 -3.14125 0.00000 -0.00032 0.00007 -0.00025 -3.14151 D7 0.56526 0.00001 0.00084 0.00003 0.00086 0.56612 D8 -0.97922 0.00002 0.00017 0.00203 0.00221 -0.97701 D9 2.70189 0.00002 -0.00073 0.00064 -0.00008 2.70180 D10 -1.30684 0.00000 0.00278 -0.00012 0.00264 -1.30420 D11 -2.85133 0.00001 0.00211 0.00189 0.00400 -2.84733 D12 0.82978 0.00001 0.00121 0.00049 0.00171 0.83149 D13 2.95352 -0.00001 0.00013 0.00011 0.00023 2.95375 D14 1.40903 0.00000 -0.00054 0.00212 0.00159 1.41062 D15 -1.19304 0.00000 -0.00144 0.00072 -0.00071 -1.19375 D16 -2.04505 0.00000 -0.00228 0.00039 -0.00189 -2.04694 D17 2.14364 0.00001 -0.00184 0.00038 -0.00146 2.14218 D18 0.07921 0.00001 -0.00204 0.00050 -0.00153 0.07768 D19 1.09144 0.00000 -0.00260 0.00041 -0.00220 1.08924 D20 -1.00306 0.00001 -0.00216 0.00040 -0.00176 -1.00482 D21 -3.06749 0.00000 -0.00236 0.00052 -0.00184 -3.06933 D22 1.17947 0.00000 0.00040 0.00060 0.00100 1.18047 D23 -2.97991 0.00001 0.00031 0.00090 0.00121 -2.97870 D24 -0.93613 0.00000 0.00020 0.00063 0.00083 -0.93530 D25 -3.00322 0.00000 0.00003 0.00069 0.00072 -3.00250 D26 -0.87942 0.00001 -0.00006 0.00100 0.00094 -0.87849 D27 1.16436 0.00000 -0.00017 0.00073 0.00056 1.16492 D28 -0.95585 0.00000 0.00015 0.00064 0.00079 -0.95506 D29 1.16795 0.00001 0.00006 0.00095 0.00101 1.16895 D30 -3.07145 0.00000 -0.00005 0.00068 0.00062 -3.07083 D31 2.10403 0.00001 0.00067 0.00186 0.00252 2.10654 D32 -1.01968 0.00000 0.00018 0.00156 0.00173 -1.01795 D33 -0.01543 0.00001 0.00053 0.00179 0.00232 -0.01311 D34 -3.13914 0.00000 0.00005 0.00150 0.00154 -3.13760 D35 -2.07464 0.00002 0.00082 0.00191 0.00273 -2.07191 D36 1.08483 0.00000 0.00034 0.00161 0.00195 1.08678 D37 -1.91670 0.00001 0.00126 -0.00149 -0.00024 -1.91695 D38 0.01325 -0.00003 -0.00036 -0.00053 -0.00089 0.01236 D39 -3.12989 -0.00003 -0.00055 -0.00040 -0.00095 -3.13084 D40 1.20627 0.00003 0.00177 -0.00119 0.00057 1.20684 D41 3.13623 -0.00002 0.00015 -0.00023 -0.00008 3.13615 D42 -0.00691 -0.00001 -0.00004 -0.00010 -0.00014 -0.00705 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.009559 0.001800 NO RMS Displacement 0.002203 0.001200 NO Predicted change in Energy=-3.279196D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020439 -0.367909 0.300182 2 6 0 -0.614743 -1.503465 0.500585 3 6 0 -1.557423 -2.154058 -0.482237 4 6 0 -3.000438 -2.259575 0.082767 5 6 0 -3.640836 -0.902707 0.238288 6 6 0 -4.753076 -0.529586 -0.358692 7 1 0 0.679307 0.050185 1.037337 8 1 0 -0.478697 -2.034075 1.428181 9 1 0 -3.117472 -0.213321 0.875958 10 1 0 -5.300526 -1.189466 -1.006777 11 1 0 -5.164683 0.452574 -0.223258 12 1 0 -0.090383 0.189201 -0.611853 13 1 0 -1.201225 -3.156171 -0.705488 14 1 0 -1.578179 -1.594076 -1.409729 15 1 0 -3.600602 -2.874291 -0.578872 16 1 0 -2.960296 -2.759264 1.047458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316475 0.000000 3 C 2.508417 1.509256 0.000000 4 C 3.570906 2.537285 1.553274 0.000000 5 C 3.700646 3.096280 2.534886 1.508439 0.000000 6 C 4.821483 4.337349 3.586973 2.501897 1.316314 7 H 1.073455 2.092008 3.488660 4.448227 4.495567 8 H 2.073072 1.077260 2.197213 2.867084 3.562999 9 H 3.194042 2.840603 2.836355 2.197727 1.075075 10 H 5.540376 4.932270 3.900820 2.760913 2.094514 11 H 5.275668 5.005196 4.458018 3.483297 2.090914 12 H 1.074459 2.092269 2.767646 3.866190 3.810607 13 H 3.205970 2.128382 1.086715 2.159259 3.452610 14 H 2.642510 2.141429 1.083628 2.166392 2.729195 15 H 4.490726 3.458286 2.168561 1.084360 2.134599 16 H 3.893814 2.716196 2.162013 1.087166 2.136514 6 7 8 9 10 6 C 0.000000 7 H 5.638778 0.000000 8 H 4.871008 2.416169 0.000000 9 H 2.073544 3.809332 3.253188 0.000000 10 H 1.074783 6.439995 5.467396 3.043563 0.000000 11 H 1.073499 5.991931 5.556001 2.417181 1.824459 12 H 4.724558 1.825260 3.042283 3.396892 5.403913 13 H 4.431124 4.105430 2.516682 3.851408 4.556640 14 H 3.509670 3.713215 3.075092 3.082251 3.765892 15 H 2.621892 5.429761 3.805327 3.070945 2.431353 16 H 3.187912 4.597806 2.613271 2.556549 3.487237 11 12 13 14 15 11 H 0.000000 12 H 5.095968 0.000000 13 H 5.381876 3.526223 0.000000 14 H 4.296451 2.455651 1.754477 0.000000 15 H 3.693351 4.659153 2.419193 2.533666 0.000000 16 H 4.097554 4.436571 2.514893 3.050521 1.751620 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 -2.276098 -0.969544 -0.133051 2 6 0 -1.696548 0.135273 0.287196 3 6 0 -0.659262 0.916209 -0.482239 4 6 0 0.703238 0.958817 0.262367 5 6 0 1.352689 -0.401490 0.318618 6 6 0 2.536700 -0.684456 -0.182112 7 1 0 -3.007946 -1.485608 0.458879 8 1 0 -1.954738 0.539165 1.251924 9 1 0 0.773655 -1.172433 0.794175 10 1 0 3.141584 0.058790 -0.668793 11 1 0 2.952521 -1.672511 -0.125191 12 1 0 -2.044168 -1.401943 -1.088928 13 1 0 -1.010097 1.935958 -0.616313 14 1 0 -0.514820 0.482247 -1.464616 15 1 0 1.363136 1.659483 -0.237073 16 1 0 0.536559 1.327991 1.271257 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0035719 1.9306392 1.6599745 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 217.6650611807 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= 9.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000374 -0.000062 0.000036 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661076 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000581 -0.000012629 0.000004231 2 6 -0.000002191 -0.000014365 0.000013658 3 6 0.000007481 0.000009154 -0.000004769 4 6 0.000003162 0.000001987 0.000022909 5 6 0.000011191 -0.000035850 -0.000072982 6 6 0.000005355 0.000093098 0.000075835 7 1 -0.000008995 0.000006608 -0.000000773 8 1 0.000002060 0.000000074 0.000001137 9 1 0.000004287 -0.000000375 -0.000005129 10 1 0.000037223 -0.000026124 -0.000011581 11 1 -0.000045688 -0.000017321 -0.000012778 12 1 -0.000002188 0.000002130 -0.000003708 13 1 -0.000005544 -0.000000517 -0.000004959 14 1 -0.000005568 -0.000003909 -0.000002315 15 1 -0.000001407 -0.000000933 0.000004141 16 1 0.000001406 -0.000001028 -0.000002918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093098 RMS 0.000023958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047056 RMS 0.000010907 Search for a local minimum. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 DE= -5.79D-07 DEPred=-3.28D-07 R= 1.77D+00 Trust test= 1.77D+00 RLast= 1.41D-02 DXMaxT set to 1.45D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00106 0.00170 0.00265 0.01088 0.01468 Eigenvalues --- 0.01724 0.02222 0.02357 0.02703 0.03287 Eigenvalues --- 0.03770 0.03834 0.05380 0.05607 0.07224 Eigenvalues --- 0.07906 0.09090 0.09174 0.10026 0.11264 Eigenvalues --- 0.11492 0.12192 0.13934 0.14339 0.16150 Eigenvalues --- 0.16245 0.16957 0.26782 0.30324 0.31460 Eigenvalues --- 0.35328 0.35439 0.35660 0.36183 0.36430 Eigenvalues --- 0.36551 0.36682 0.36769 0.36938 0.37458 Eigenvalues --- 0.60052 0.62248 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.52447154D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.56613 -0.61389 -0.09044 0.22542 -0.08723 Iteration 1 RMS(Cart)= 0.00100074 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48778 0.00000 0.00002 -0.00002 0.00000 2.48778 R2 9.11128 -0.00001 0.00196 -0.00022 0.00174 9.11303 R3 2.02854 0.00000 0.00002 -0.00002 -0.00001 2.02853 R4 2.03043 0.00000 -0.00004 0.00005 0.00000 2.03044 R5 2.85208 0.00000 -0.00001 -0.00001 -0.00002 2.85206 R6 2.03573 0.00000 -0.00001 0.00001 0.00000 2.03573 R7 2.93526 -0.00001 0.00008 -0.00007 0.00000 2.93527 R8 2.05359 0.00000 -0.00001 0.00000 -0.00001 2.05358 R9 2.04776 0.00000 -0.00001 0.00000 0.00000 2.04776 R10 2.85054 0.00000 -0.00001 -0.00003 -0.00003 2.85050 R11 2.04914 0.00000 0.00001 -0.00001 0.00000 2.04915 R12 2.05445 0.00000 0.00002 -0.00002 0.00000 2.05444 R13 2.48747 0.00000 0.00001 -0.00003 -0.00002 2.48745 R14 2.03160 0.00000 0.00003 -0.00002 0.00000 2.03160 R15 2.03105 0.00000 0.00006 -0.00002 0.00004 2.03108 R16 2.02862 0.00000 -0.00003 0.00001 -0.00002 2.02860 A1 1.06351 0.00000 0.00005 0.00002 0.00007 1.06358 A2 2.12653 0.00000 -0.00013 0.00010 -0.00003 2.12650 A3 2.12551 0.00000 0.00001 0.00000 0.00000 2.12551 A4 2.36682 -0.00001 -0.00025 -0.00004 -0.00028 2.36653 A5 1.36870 0.00000 0.00000 0.00003 0.00003 1.36873 A6 2.03115 0.00000 0.00013 -0.00009 0.00003 2.03117 A7 2.18225 -0.00001 0.00010 -0.00009 0.00000 2.18225 A8 2.08864 0.00000 -0.00005 0.00004 -0.00001 2.08863 A9 2.01228 0.00001 -0.00005 0.00005 0.00001 2.01229 A10 1.95268 -0.00001 -0.00009 -0.00013 -0.00021 1.95247 A11 1.90346 0.00000 0.00006 0.00003 0.00009 1.90355 A12 1.92471 0.00001 0.00001 0.00012 0.00013 1.92484 A13 1.89293 0.00000 -0.00008 0.00006 -0.00002 1.89291 A14 1.90567 0.00000 0.00009 -0.00007 0.00002 1.90569 A15 1.88281 0.00000 0.00001 -0.00002 0.00000 1.88281 A16 1.95067 0.00001 0.00019 -0.00005 0.00014 1.95081 A17 1.90789 0.00000 -0.00007 0.00014 0.00008 1.90797 A18 1.89620 -0.00001 -0.00006 -0.00002 -0.00007 1.89613 A19 1.91544 -0.00001 0.00003 -0.00008 -0.00005 1.91539 A20 1.91520 0.00000 -0.00001 -0.00003 -0.00005 1.91515 A21 1.87686 0.00000 -0.00009 0.00004 -0.00005 1.87681 A22 2.17359 0.00000 -0.00006 -0.00003 -0.00010 2.17349 A23 2.01672 0.00000 0.00002 -0.00002 0.00001 2.01673 A24 2.09276 0.00000 0.00004 0.00005 0.00010 2.09286 A25 0.47558 -0.00001 -0.00121 -0.00025 -0.00146 0.47411 A26 2.22343 -0.00004 0.00034 -0.00018 0.00016 2.22358 A27 1.90889 0.00005 0.00065 0.00016 0.00081 1.90971 A28 2.12919 -0.00004 -0.00013 -0.00025 -0.00037 2.12882 A29 2.12481 0.00004 0.00041 0.00011 0.00052 2.12533 A30 2.02918 0.00000 -0.00028 0.00014 -0.00015 2.02903 D1 0.90345 0.00000 -0.00032 0.00010 -0.00021 0.90325 D2 -2.23251 0.00000 -0.00003 0.00012 0.00009 -2.23241 D3 3.13942 0.00000 -0.00056 0.00004 -0.00052 3.13890 D4 0.00346 0.00000 -0.00028 0.00006 -0.00022 0.00324 D5 -0.00555 0.00000 -0.00036 0.00003 -0.00033 -0.00588 D6 -3.14151 0.00000 -0.00008 0.00004 -0.00003 -3.14154 D7 0.56612 -0.00001 0.00037 -0.00017 0.00019 0.56631 D8 -0.97701 0.00001 0.00231 0.00025 0.00256 -0.97445 D9 2.70180 0.00001 0.00096 -0.00005 0.00090 2.70271 D10 -1.30420 -0.00001 0.00043 -0.00034 0.00010 -1.30410 D11 -2.84733 0.00001 0.00238 0.00009 0.00247 -2.84486 D12 0.83149 0.00000 0.00102 -0.00021 0.00081 0.83230 D13 2.95375 -0.00001 0.00033 -0.00022 0.00011 2.95386 D14 1.41062 0.00001 0.00228 0.00021 0.00248 1.41310 D15 -1.19375 0.00000 0.00092 -0.00010 0.00082 -1.19293 D16 -2.04694 0.00000 0.00075 -0.00001 0.00074 -2.04620 D17 2.14218 0.00000 0.00087 -0.00003 0.00085 2.14303 D18 0.07768 0.00000 0.00081 -0.00010 0.00072 0.07839 D19 1.08924 0.00000 0.00048 -0.00003 0.00045 1.08969 D20 -1.00482 0.00000 0.00060 -0.00004 0.00056 -1.00427 D21 -3.06933 0.00000 0.00054 -0.00011 0.00043 -3.06890 D22 1.18047 0.00001 0.00074 0.00004 0.00078 1.18125 D23 -2.97870 0.00001 0.00085 0.00001 0.00086 -2.97785 D24 -0.93530 0.00000 0.00067 0.00013 0.00080 -0.93450 D25 -3.00250 0.00001 0.00070 0.00004 0.00075 -3.00175 D26 -0.87849 0.00000 0.00082 0.00001 0.00082 -0.87766 D27 1.16492 0.00000 0.00064 0.00013 0.00077 1.16568 D28 -0.95506 0.00000 0.00072 0.00002 0.00074 -0.95432 D29 1.16895 0.00000 0.00083 -0.00002 0.00082 1.16977 D30 -3.07083 0.00000 0.00066 0.00010 0.00076 -3.07007 D31 2.10654 0.00001 0.00138 0.00038 0.00176 2.10830 D32 -1.01795 0.00000 0.00108 0.00015 0.00123 -1.01672 D33 -0.01311 0.00000 0.00132 0.00029 0.00161 -0.01150 D34 -3.13760 -0.00001 0.00102 0.00006 0.00108 -3.13652 D35 -2.07191 0.00001 0.00142 0.00031 0.00173 -2.07019 D36 1.08678 0.00000 0.00112 0.00007 0.00120 1.08798 D37 -1.91695 -0.00001 -0.00136 -0.00045 -0.00181 -1.91876 D38 0.01236 -0.00002 -0.00033 -0.00037 -0.00070 0.01166 D39 -3.13084 -0.00002 -0.00043 -0.00027 -0.00070 -3.13154 D40 1.20684 0.00000 -0.00105 -0.00021 -0.00126 1.20558 D41 3.13615 -0.00002 -0.00002 -0.00013 -0.00015 3.13600 D42 -0.00705 -0.00001 -0.00012 -0.00003 -0.00015 -0.00720 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004197 0.001800 NO RMS Displacement 0.001001 0.001200 YES Predicted change in Energy=-8.139279D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020633 -0.368238 0.300795 2 6 0 -0.614404 -1.503989 0.500561 3 6 0 -1.557196 -2.154017 -0.482510 4 6 0 -3.000233 -2.258944 0.082555 5 6 0 -3.640542 -0.901972 0.237372 6 6 0 -4.753776 -0.529864 -0.358362 7 1 0 0.679226 0.049639 1.038312 8 1 0 -0.478346 -2.035054 1.427895 9 1 0 -3.116518 -0.211879 0.873737 10 1 0 -5.301506 -1.190801 -1.005167 11 1 0 -5.166124 0.452044 -0.223428 12 1 0 -0.090172 0.189319 -0.610972 13 1 0 -1.201492 -3.156269 -0.705892 14 1 0 -1.577724 -1.593922 -1.409935 15 1 0 -3.600555 -2.873980 -0.578645 16 1 0 -2.960103 -2.758078 1.047533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316476 0.000000 3 C 2.508409 1.509244 0.000000 4 C 3.570438 2.537097 1.553276 0.000000 5 C 3.700419 3.096644 2.534991 1.508422 0.000000 6 C 4.822406 4.338325 3.587675 2.501807 1.316303 7 H 1.073451 2.091988 3.488635 4.447633 4.495271 8 H 2.073068 1.077261 2.197207 2.867051 3.563805 9 H 3.192872 2.840666 2.835982 2.197719 1.075077 10 H 5.541418 4.932974 3.901387 2.760422 2.094309 11 H 5.277322 5.006833 4.459040 3.483413 2.091195 12 H 1.074461 2.092275 2.767649 3.865672 3.809952 13 H 3.206263 2.128433 1.086708 2.159238 3.452618 14 H 2.642659 2.141511 1.083626 2.166405 2.729036 15 H 4.490563 3.458128 2.168618 1.084362 2.134549 16 H 3.892780 2.715551 2.161960 1.087165 2.136466 6 7 8 9 10 6 C 0.000000 7 H 5.639506 0.000000 8 H 4.871921 2.416132 0.000000 9 H 2.073595 3.808300 3.254384 0.000000 10 H 1.074804 6.440781 5.467672 3.043476 0.000000 11 H 1.073491 5.993499 5.557679 2.417736 1.824386 12 H 4.725488 1.825272 3.042284 3.394715 5.405379 13 H 4.431422 4.105751 2.516567 3.851232 4.556616 14 H 3.510745 3.713358 3.075144 3.081086 3.767346 15 H 2.621702 5.429421 3.805021 3.070910 2.430689 16 H 3.187278 4.596528 2.612768 2.556912 3.485987 11 12 13 14 15 11 H 0.000000 12 H 5.097500 0.000000 13 H 5.382472 3.526613 0.000000 14 H 4.297719 2.455830 1.754467 0.000000 15 H 3.693186 4.659145 2.418963 2.534055 0.000000 16 H 4.097164 4.435571 2.515108 3.050472 1.751590 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 -2.276157 -0.969573 -0.132950 2 6 0 -1.696888 0.135445 0.287160 3 6 0 -0.659497 0.916312 -0.482181 4 6 0 0.702957 0.958247 0.262551 5 6 0 1.352610 -0.401995 0.317616 6 6 0 2.537524 -0.683733 -0.181638 7 1 0 -3.007755 -1.485810 0.459131 8 1 0 -1.955219 0.539407 1.251821 9 1 0 0.773169 -1.173746 0.791365 10 1 0 3.142439 0.060676 -0.666547 11 1 0 2.954280 -1.671426 -0.125433 12 1 0 -2.044112 -1.402044 -1.088769 13 1 0 -1.009974 1.936218 -0.615942 14 1 0 -0.515131 0.482632 -1.464691 15 1 0 1.362890 1.659469 -0.236063 16 1 0 0.536121 1.326415 1.271782 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0070352 1.9301874 1.6596500 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 217.6634842089 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= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Comp Phys\Optimising Transition States\DW_BOAT_IRC1_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000153 0.000021 -0.000055 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661209 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008763 -0.000008328 0.000008869 2 6 -0.000000472 0.000000898 0.000004904 3 6 -0.000003433 -0.000003705 0.000001021 4 6 0.000009333 -0.000010470 0.000002012 5 6 0.000005000 -0.000002184 -0.000019196 6 6 -0.000025154 0.000033230 0.000013740 7 1 0.000006066 0.000003332 -0.000006931 8 1 -0.000002158 0.000000713 -0.000000813 9 1 0.000001332 -0.000000572 -0.000001454 10 1 0.000018387 -0.000013331 -0.000001668 11 1 -0.000000478 -0.000002089 0.000002160 12 1 -0.000002827 0.000002741 -0.000001148 13 1 0.000000902 -0.000000433 -0.000003392 14 1 0.000002609 0.000001564 -0.000000362 15 1 0.000002084 -0.000001650 0.000001014 16 1 -0.000002428 0.000000283 0.000001245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033230 RMS 0.000008526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015518 RMS 0.000003793 Search for a local minimum. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 DE= -1.33D-07 DEPred=-8.14D-08 R= 1.63D+00 Trust test= 1.63D+00 RLast= 7.40D-03 DXMaxT set to 1.45D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 0 Eigenvalues --- 0.00095 0.00143 0.00262 0.01056 0.01383 Eigenvalues --- 0.01809 0.02209 0.02369 0.02834 0.03253 Eigenvalues --- 0.03661 0.03947 0.05381 0.05603 0.06859 Eigenvalues --- 0.07216 0.09020 0.09174 0.09915 0.10103 Eigenvalues --- 0.11457 0.11984 0.14011 0.14597 0.16155 Eigenvalues --- 0.16238 0.16926 0.26822 0.30328 0.31536 Eigenvalues --- 0.35336 0.35434 0.35662 0.36175 0.36409 Eigenvalues --- 0.36547 0.36686 0.36770 0.36924 0.37522 Eigenvalues --- 0.59851 0.62269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-4.00622914D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.35146 -0.38923 0.00790 0.05993 -0.03006 Iteration 1 RMS(Cart)= 0.00038650 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48778 0.00000 0.00000 0.00000 0.00000 2.48778 R2 9.11303 0.00000 0.00016 -0.00002 0.00014 9.11316 R3 2.02853 0.00000 0.00000 0.00001 0.00000 2.02853 R4 2.03044 0.00000 0.00001 0.00000 0.00001 2.03044 R5 2.85206 0.00000 0.00000 -0.00001 -0.00001 2.85205 R6 2.03573 0.00000 0.00000 -0.00001 -0.00001 2.03572 R7 2.93527 0.00000 0.00000 0.00000 0.00000 2.93526 R8 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R9 2.04776 0.00000 0.00000 0.00000 0.00000 2.04776 R10 2.85050 0.00001 -0.00003 0.00006 0.00003 2.85053 R11 2.04915 0.00000 0.00000 0.00000 0.00000 2.04914 R12 2.05444 0.00000 0.00000 0.00001 0.00001 2.05445 R13 2.48745 0.00001 -0.00001 0.00002 0.00001 2.48746 R14 2.03160 0.00000 0.00001 0.00000 0.00000 2.03160 R15 2.03108 0.00000 0.00001 0.00000 0.00001 2.03109 R16 2.02860 0.00000 -0.00001 -0.00001 -0.00001 2.02859 A1 1.06358 0.00000 0.00013 0.00009 0.00021 1.06379 A2 2.12650 0.00000 0.00002 0.00004 0.00006 2.12656 A3 2.12551 0.00000 -0.00002 -0.00002 -0.00003 2.12548 A4 2.36653 0.00000 0.00002 0.00007 0.00009 2.36663 A5 1.36873 0.00000 -0.00014 -0.00011 -0.00025 1.36848 A6 2.03117 0.00000 -0.00001 -0.00002 -0.00003 2.03114 A7 2.18225 0.00000 -0.00002 -0.00004 -0.00006 2.18220 A8 2.08863 0.00000 0.00000 0.00003 0.00004 2.08867 A9 2.01229 0.00000 0.00001 0.00001 0.00002 2.01231 A10 1.95247 0.00000 -0.00005 0.00002 -0.00003 1.95245 A11 1.90355 0.00000 0.00002 0.00000 0.00003 1.90358 A12 1.92484 0.00000 0.00003 -0.00007 -0.00003 1.92481 A13 1.89291 0.00000 0.00002 0.00002 0.00004 1.89294 A14 1.90569 0.00000 -0.00001 0.00003 0.00001 1.90570 A15 1.88281 0.00000 -0.00001 -0.00001 -0.00002 1.88279 A16 1.95081 0.00000 -0.00004 0.00006 0.00001 1.95082 A17 1.90797 0.00000 0.00004 -0.00003 0.00001 1.90797 A18 1.89613 0.00000 -0.00001 0.00002 0.00001 1.89614 A19 1.91539 0.00000 0.00003 -0.00001 0.00003 1.91542 A20 1.91515 0.00000 -0.00001 -0.00003 -0.00004 1.91510 A21 1.87681 0.00000 -0.00001 -0.00001 -0.00001 1.87680 A22 2.17349 0.00000 0.00007 -0.00002 0.00004 2.17353 A23 2.01673 0.00000 -0.00006 0.00000 -0.00005 2.01667 A24 2.09286 0.00000 -0.00001 0.00002 0.00001 2.09287 A25 0.47411 0.00000 -0.00046 -0.00007 -0.00053 0.47358 A26 2.22358 -0.00002 0.00025 -0.00006 0.00019 2.22377 A27 1.90971 0.00001 0.00005 0.00001 0.00007 1.90977 A28 2.12882 -0.00002 -0.00011 -0.00005 -0.00016 2.12866 A29 2.12533 0.00001 0.00012 -0.00002 0.00010 2.12543 A30 2.02903 0.00001 -0.00001 0.00007 0.00006 2.02909 D1 0.90325 0.00000 -0.00008 -0.00004 -0.00012 0.90313 D2 -2.23241 0.00000 -0.00005 -0.00004 -0.00008 -2.23250 D3 3.13890 0.00001 -0.00001 0.00007 0.00005 3.13895 D4 0.00324 0.00000 0.00002 0.00007 0.00009 0.00333 D5 -0.00588 0.00000 -0.00002 0.00002 0.00000 -0.00588 D6 -3.14154 0.00000 0.00001 0.00003 0.00004 -3.14150 D7 0.56631 0.00000 -0.00021 0.00001 -0.00020 0.56610 D8 -0.97445 0.00000 0.00092 0.00006 0.00098 -0.97347 D9 2.70271 0.00000 0.00035 -0.00002 0.00033 2.70304 D10 -1.30410 -0.00001 -0.00035 -0.00011 -0.00046 -1.30456 D11 -2.84486 0.00000 0.00078 -0.00006 0.00072 -2.84413 D12 0.83230 0.00000 0.00021 -0.00013 0.00008 0.83237 D13 2.95386 0.00000 -0.00020 0.00002 -0.00018 2.95368 D14 1.41310 0.00000 0.00093 0.00008 0.00100 1.41410 D15 -1.19293 0.00000 0.00036 0.00000 0.00036 -1.19257 D16 -2.04620 0.00000 0.00034 0.00017 0.00051 -2.04569 D17 2.14303 0.00000 0.00033 0.00013 0.00046 2.14349 D18 0.07839 0.00000 0.00031 0.00017 0.00048 0.07887 D19 1.08969 0.00000 0.00031 0.00016 0.00047 1.09017 D20 -1.00427 0.00000 0.00030 0.00012 0.00042 -1.00384 D21 -3.06890 0.00000 0.00028 0.00017 0.00045 -3.06846 D22 1.18125 0.00000 0.00021 -0.00006 0.00014 1.18139 D23 -2.97785 0.00000 0.00025 -0.00006 0.00019 -2.97766 D24 -0.93450 0.00000 0.00026 -0.00008 0.00018 -0.93432 D25 -3.00175 0.00000 0.00022 -0.00003 0.00019 -3.00157 D26 -0.87766 0.00000 0.00026 -0.00003 0.00023 -0.87743 D27 1.16568 0.00000 0.00027 -0.00004 0.00022 1.16591 D28 -0.95432 0.00000 0.00021 -0.00002 0.00020 -0.95413 D29 1.16977 0.00000 0.00025 -0.00001 0.00024 1.17001 D30 -3.07007 0.00000 0.00026 -0.00003 0.00023 -3.06984 D31 2.10830 0.00000 0.00069 0.00013 0.00082 2.10912 D32 -1.01672 0.00000 0.00057 0.00006 0.00063 -1.01608 D33 -0.01150 0.00000 0.00064 0.00014 0.00079 -0.01072 D34 -3.13652 0.00000 0.00053 0.00007 0.00060 -3.13592 D35 -2.07019 0.00000 0.00064 0.00018 0.00081 -2.06937 D36 1.08798 0.00000 0.00052 0.00010 0.00063 1.08861 D37 -1.91876 0.00000 -0.00095 -0.00005 -0.00100 -1.91976 D38 0.01166 -0.00001 -0.00017 -0.00008 -0.00025 0.01141 D39 -3.13154 0.00000 -0.00016 -0.00004 -0.00020 -3.13174 D40 1.20558 0.00000 -0.00083 0.00003 -0.00080 1.20478 D41 3.13600 0.00000 -0.00005 0.00000 -0.00006 3.13595 D42 -0.00720 0.00000 -0.00004 0.00004 0.00000 -0.00720 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001785 0.001800 YES RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-1.169982D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3165 -DE/DX = 0.0 ! ! R2 R(1,6) 4.8224 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0735 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0745 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5092 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0773 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5533 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0867 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0836 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5084 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0844 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0872 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3163 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0751 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0748 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0735 -DE/DX = 0.0 ! ! A1 A(2,1,6) 60.9384 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.8394 -DE/DX = 0.0 ! ! A3 A(2,1,12) 121.7828 -DE/DX = 0.0 ! ! A4 A(6,1,7) 135.5924 -DE/DX = 0.0 ! ! A5 A(6,1,12) 78.4222 -DE/DX = 0.0 ! ! A6 A(7,1,12) 116.3775 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0339 -DE/DX = 0.0 ! ! A8 A(1,2,8) 119.6698 -DE/DX = 0.0 ! ! A9 A(3,2,8) 115.2955 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.8685 -DE/DX = 0.0 ! ! A11 A(2,3,13) 109.0654 -DE/DX = 0.0 ! ! A12 A(2,3,14) 110.2852 -DE/DX = 0.0 ! ! A13 A(4,3,13) 108.4556 -DE/DX = 0.0 ! ! A14 A(4,3,14) 109.1878 -DE/DX = 0.0 ! ! A15 A(13,3,14) 107.877 -DE/DX = 0.0 ! ! A16 A(3,4,5) 111.773 -DE/DX = 0.0 ! ! A17 A(3,4,15) 109.3184 -DE/DX = 0.0 ! ! A18 A(3,4,16) 108.6402 -DE/DX = 0.0 ! ! A19 A(5,4,15) 109.744 -DE/DX = 0.0 ! ! A20 A(5,4,16) 109.7299 -DE/DX = 0.0 ! ! A21 A(15,4,16) 107.5333 -DE/DX = 0.0 ! ! A22 A(4,5,6) 124.5316 -DE/DX = 0.0 ! ! A23 A(4,5,9) 115.5498 -DE/DX = 0.0 ! ! A24 A(6,5,9) 119.9118 -DE/DX = 0.0 ! ! A25 A(1,6,5) 27.1647 -DE/DX = 0.0 ! ! A26 A(1,6,10) 127.402 -DE/DX = 0.0 ! ! A27 A(1,6,11) 109.4181 -DE/DX = 0.0 ! ! A28 A(5,6,10) 121.9725 -DE/DX = 0.0 ! ! A29 A(5,6,11) 121.7724 -DE/DX = 0.0 ! ! A30 A(10,6,11) 116.255 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 51.7522 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -127.9079 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.8456 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.1856 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -0.3369 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) -179.997 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 32.447 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -55.8318 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 154.8537 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -74.7195 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -162.9983 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 47.6872 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 169.2435 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 80.9647 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -68.3498 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -117.2384 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) 122.7864 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 4.4916 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 62.4349 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -57.5403 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -175.8351 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 67.6804 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -170.6181 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -53.5432 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -171.9879 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -50.2863 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 66.7886 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -54.6786 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 67.0229 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -175.9022 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 120.7968 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -58.2535 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -0.6591 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) -179.7095 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) -118.613 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 62.3366 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -109.9369 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 0.6682 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -179.4241 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 69.0747 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) 179.6798 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -0.4125 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.020633 -0.368238 0.300795 2 6 0 -0.614404 -1.503989 0.500561 3 6 0 -1.557196 -2.154017 -0.482510 4 6 0 -3.000233 -2.258944 0.082555 5 6 0 -3.640542 -0.901972 0.237372 6 6 0 -4.753776 -0.529864 -0.358362 7 1 0 0.679226 0.049639 1.038312 8 1 0 -0.478346 -2.035054 1.427895 9 1 0 -3.116518 -0.211879 0.873737 10 1 0 -5.301506 -1.190801 -1.005167 11 1 0 -5.166124 0.452044 -0.223428 12 1 0 -0.090172 0.189319 -0.610972 13 1 0 -1.201492 -3.156269 -0.705892 14 1 0 -1.577724 -1.593922 -1.409935 15 1 0 -3.600555 -2.873980 -0.578645 16 1 0 -2.960103 -2.758078 1.047533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316476 0.000000 3 C 2.508409 1.509244 0.000000 4 C 3.570438 2.537097 1.553276 0.000000 5 C 3.700419 3.096644 2.534991 1.508422 0.000000 6 C 4.822406 4.338325 3.587675 2.501807 1.316303 7 H 1.073451 2.091988 3.488635 4.447633 4.495271 8 H 2.073068 1.077261 2.197207 2.867051 3.563805 9 H 3.192872 2.840666 2.835982 2.197719 1.075077 10 H 5.541418 4.932974 3.901387 2.760422 2.094309 11 H 5.277322 5.006833 4.459040 3.483413 2.091195 12 H 1.074461 2.092275 2.767649 3.865672 3.809952 13 H 3.206263 2.128433 1.086708 2.159238 3.452618 14 H 2.642659 2.141511 1.083626 2.166405 2.729036 15 H 4.490563 3.458128 2.168618 1.084362 2.134549 16 H 3.892780 2.715551 2.161960 1.087165 2.136466 6 7 8 9 10 6 C 0.000000 7 H 5.639506 0.000000 8 H 4.871921 2.416132 0.000000 9 H 2.073595 3.808300 3.254384 0.000000 10 H 1.074804 6.440781 5.467672 3.043476 0.000000 11 H 1.073491 5.993499 5.557679 2.417736 1.824386 12 H 4.725488 1.825272 3.042284 3.394715 5.405379 13 H 4.431422 4.105751 2.516567 3.851232 4.556616 14 H 3.510745 3.713358 3.075144 3.081086 3.767346 15 H 2.621702 5.429421 3.805021 3.070910 2.430689 16 H 3.187278 4.596528 2.612768 2.556912 3.485987 11 12 13 14 15 11 H 0.000000 12 H 5.097500 0.000000 13 H 5.382472 3.526613 0.000000 14 H 4.297719 2.455830 1.754467 0.000000 15 H 3.693186 4.659145 2.418963 2.534055 0.000000 16 H 4.097164 4.435571 2.515108 3.050472 1.751590 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 -2.276157 -0.969573 -0.132950 2 6 0 -1.696888 0.135445 0.287160 3 6 0 -0.659497 0.916312 -0.482181 4 6 0 0.702957 0.958247 0.262551 5 6 0 1.352610 -0.401995 0.317616 6 6 0 2.537524 -0.683733 -0.181638 7 1 0 -3.007755 -1.485810 0.459131 8 1 0 -1.955219 0.539407 1.251821 9 1 0 0.773169 -1.173746 0.791365 10 1 0 3.142439 0.060676 -0.666547 11 1 0 2.954280 -1.671426 -0.125433 12 1 0 -2.044112 -1.402044 -1.088769 13 1 0 -1.009974 1.936218 -0.615942 14 1 0 -0.515131 0.482632 -1.464691 15 1 0 1.362890 1.659469 -0.236063 16 1 0 0.536121 1.326415 1.271782 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0070352 1.9301874 1.6596500 ********************************************************************** 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 -- -11.17352 -11.16858 -11.16830 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74783 -0.65286 -0.63718 -0.60047 Alpha occ. eigenvalues -- -0.59747 -0.54807 -0.52245 -0.50760 -0.47399 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18424 0.19627 0.29150 0.30098 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35811 0.36383 0.37588 Alpha virt. eigenvalues -- 0.38116 0.38940 0.43552 0.50523 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60602 0.86672 0.87434 0.94278 Alpha virt. eigenvalues -- 0.95007 0.96969 1.01302 1.02702 1.04079 Alpha virt. eigenvalues -- 1.08678 1.10363 1.11575 1.11996 1.14075 Alpha virt. eigenvalues -- 1.17224 1.19478 1.29575 1.31553 1.34791 Alpha virt. eigenvalues -- 1.34970 1.38375 1.40006 1.40324 1.43617 Alpha virt. eigenvalues -- 1.44694 1.53742 1.59658 1.63879 1.66016 Alpha virt. eigenvalues -- 1.73930 1.77057 2.01317 2.08161 2.33002 Alpha virt. eigenvalues -- 2.48423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195632 0.541994 -0.078881 0.000615 0.000111 0.000054 2 C 0.541994 5.288866 0.270145 -0.091460 -0.000166 0.000198 3 C -0.078881 0.270145 5.455943 0.248879 -0.090477 0.000538 4 C 0.000615 -0.091460 0.248879 5.462613 0.265645 -0.080374 5 C 0.000111 -0.000166 -0.090477 0.265645 5.290686 0.544578 6 C 0.000054 0.000198 0.000538 -0.080374 0.544578 5.195725 7 H 0.395998 -0.051588 0.002579 -0.000071 0.000002 0.000000 8 H -0.041063 0.397758 -0.040637 0.000036 0.000154 0.000000 9 H 0.001669 0.004257 -0.001724 -0.039526 0.395000 -0.038973 10 H 0.000000 -0.000001 0.000013 -0.001840 -0.054797 0.399791 11 H 0.000000 0.000001 -0.000070 0.002672 -0.051781 0.396777 12 H 0.399406 -0.054372 -0.001785 0.000001 0.000066 0.000004 13 H 0.001058 -0.048701 0.386843 -0.044841 0.004086 -0.000026 14 H 0.001849 -0.048850 0.388726 -0.041343 -0.000312 0.000865 15 H -0.000048 0.003525 -0.037512 0.393971 -0.050611 0.001972 16 H 0.000180 -0.001453 -0.048717 0.383744 -0.048364 0.000668 7 8 9 10 11 12 1 C 0.395998 -0.041063 0.001669 0.000000 0.000000 0.399406 2 C -0.051588 0.397758 0.004257 -0.000001 0.000001 -0.054372 3 C 0.002579 -0.040637 -0.001724 0.000013 -0.000070 -0.001785 4 C -0.000071 0.000036 -0.039526 -0.001840 0.002672 0.000001 5 C 0.000002 0.000154 0.395000 -0.054797 -0.051781 0.000066 6 C 0.000000 0.000000 -0.038973 0.399791 0.396777 0.000004 7 H 0.466352 -0.002097 0.000035 0.000000 0.000000 -0.021367 8 H -0.002097 0.460424 0.000078 0.000000 0.000000 0.002299 9 H 0.000035 0.000078 0.441877 0.002188 -0.001942 0.000050 10 H 0.000000 0.000000 0.002188 0.472532 -0.021979 0.000000 11 H 0.000000 0.000000 -0.001942 -0.021979 0.467872 0.000000 12 H -0.021367 0.002299 0.000050 0.000000 0.000000 0.464944 13 H -0.000063 -0.000653 0.000020 -0.000001 0.000001 0.000055 14 H 0.000054 0.002209 0.000338 0.000046 -0.000011 0.002247 15 H 0.000001 -0.000037 0.002173 0.002395 0.000058 0.000000 16 H 0.000000 0.001980 -0.000050 0.000083 -0.000066 0.000006 13 14 15 16 1 C 0.001058 0.001849 -0.000048 0.000180 2 C -0.048701 -0.048850 0.003525 -0.001453 3 C 0.386843 0.388726 -0.037512 -0.048717 4 C -0.044841 -0.041343 0.393971 0.383744 5 C 0.004086 -0.000312 -0.050611 -0.048364 6 C -0.000026 0.000865 0.001972 0.000668 7 H -0.000063 0.000054 0.000001 0.000000 8 H -0.000653 0.002209 -0.000037 0.001980 9 H 0.000020 0.000338 0.002173 -0.000050 10 H -0.000001 0.000046 0.002395 0.000083 11 H 0.000001 -0.000011 0.000058 -0.000066 12 H 0.000055 0.002247 0.000000 0.000006 13 H 0.503841 -0.021917 -0.002191 -0.000458 14 H -0.021917 0.489414 -0.000745 0.003157 15 H -0.002191 -0.000745 0.491667 -0.023283 16 H -0.000458 0.003157 -0.023283 0.514266 Mulliken charges: 1 1 C -0.418575 2 C -0.210152 3 C -0.453863 4 C -0.458719 5 C -0.203819 6 C -0.421796 7 H 0.210164 8 H 0.219549 9 H 0.234530 10 H 0.201571 11 H 0.208469 12 H 0.208449 13 H 0.222947 14 H 0.224271 15 H 0.218668 16 H 0.218307 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000037 2 C 0.009396 3 C -0.006644 4 C -0.021744 5 C 0.030711 6 C -0.011757 Electronic spatial extent (au): = 772.0313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1585 Y= 0.2968 Z= 0.0516 Tot= 0.3404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0505 YY= -37.4395 ZZ= -39.2159 XY= 0.8897 XZ= -2.1019 YZ= 0.1623 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1485 YY= 1.4625 ZZ= -0.3139 XY= 0.8897 XZ= -2.1019 YZ= 0.1623 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7446 YYY= -0.4714 ZZZ= 0.0852 XYY= 0.1312 XXY= -4.9304 XXZ= -1.0606 XZZ= -4.0031 YZZ= 0.8130 YYZ= -0.1313 XYZ= -1.8104 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8442 YYYY= -212.8920 ZZZZ= -90.0325 XXXY= 11.2246 XXXZ= -30.2999 YYYX= -2.8097 YYYZ= -1.4250 ZZZX= -2.5813 ZZZY= 2.9681 XXYY= -148.5303 XXZZ= -145.8590 YYZZ= -50.9601 XXYZ= -1.2992 YYXZ= 0.0241 ZZXY= 3.3547 N-N= 2.176634842089D+02 E-N=-9.735437577156D+02 KE= 2.312810390338D+02 1|1| IMPERIAL COLLEGE-CHWS-143|FOpt|RHF|3-21G|C6H10|DAW11|29-Nov-2013| 0||# opt=noeigen hf/3-21g geom=connectivity||Boat TS IRC1 OPT||0,1|C,0 .0206333225,-0.3682382255,0.3007948739|C,-0.6144043479,-1.5039890751,0 .5005605242|C,-1.5571955213,-2.1540166313,-0.4825101296|C,-3.000232941 8,-2.2589438436,0.0825547439|C,-3.6405424545,-0.9019719443,0.237372298 7|C,-4.7537762405,-0.5298644804,-0.3583616864|H,0.6792258651,0.0496388 623,1.0383115795|H,-0.4783456854,-2.0350541958,1.4278951601|H,-3.11651 8351,-0.2118786593,0.8737374866|H,-5.3015063097,-1.1908009117,-1.00516 7497|H,-5.166124045,0.4520439992,-0.2234279502|H,-0.0901721727,0.18931 87976,-0.6109717155|H,-1.2014920459,-3.1562690124,-0.7058917985|H,-1.5 777244329,-1.5939220864,-1.4099354184|H,-3.600554536,-2.8739799876,-0. 5786448185|H,-2.960102673,-2.7580776956,1.0475332973||Version=EM64W-G0 9RevD.01|State=1-A|HF=-231.6926612|RMSD=5.760e-009|RMSF=8.526e-006|Dip ole=0.0584821,-0.1198648,0.0121114|Quadrupole=-1.209946,1.0733056,0.13 66404,0.4955061,1.5195918,0.0726279|PG=C01 [X(C6H10)]||@ I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 29 11:07:33 2013.