Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2704. 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 14-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\TS_finalopt_2 .chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.33463 0.08064 0.24732 H -1.32567 -0.12477 1.33901 H -0.2747 0.17465 -0.0541 C -2.08001 1.41022 -0.48813 H -1.48434 2.25145 -0.82462 C -3.41767 1.41062 -0.48819 H -4.01281 2.25221 -0.82473 C -4.16385 0.20397 -0.00008 H -4.17303 0.21702 1.11068 H -5.2237 0.23761 -0.31431 C -1.97923 -1.10542 -0.49392 H -1.62453 -1.09921 -1.54318 H -1.60767 -2.04913 -0.05345 C -3.51999 -1.10502 -0.49374 H -3.89191 -1.94349 0.12376 H -3.87497 -1.30507 -1.52369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1109 estimate D2E/DX2 ! ! R2 R(1,3) 1.106 estimate D2E/DX2 ! ! R3 R(1,4) 1.6924 estimate D2E/DX2 ! ! R4 R(1,11) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.0843 estimate D2E/DX2 ! ! R6 R(4,6) 1.3377 estimate D2E/DX2 ! ! R7 R(6,7) 1.0843 estimate D2E/DX2 ! ! R8 R(6,8) 1.5003 estimate D2E/DX2 ! ! R9 R(8,9) 1.1109 estimate D2E/DX2 ! ! R10 R(8,10) 1.106 estimate D2E/DX2 ! ! R11 R(8,14) 1.54 estimate D2E/DX2 ! ! R12 R(11,12) 1.1076 estimate D2E/DX2 ! ! R13 R(11,13) 1.1057 estimate D2E/DX2 ! ! R14 R(11,14) 1.5408 estimate D2E/DX2 ! ! R15 R(14,15) 1.1057 estimate D2E/DX2 ! ! R16 R(14,16) 1.1076 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.0111 estimate D2E/DX2 ! ! A2 A(2,1,4) 125.1602 estimate D2E/DX2 ! ! A3 A(2,1,11) 109.5098 estimate D2E/DX2 ! ! A4 A(3,1,4) 103.7026 estimate D2E/DX2 ! ! A5 A(3,1,11) 109.599 estimate D2E/DX2 ! ! A6 A(4,1,11) 102.2122 estimate D2E/DX2 ! ! A7 A(1,4,5) 120.1587 estimate D2E/DX2 ! ! A8 A(1,4,6) 116.1474 estimate D2E/DX2 ! ! A9 A(5,4,6) 123.3062 estimate D2E/DX2 ! ! A10 A(4,6,7) 123.3059 estimate D2E/DX2 ! ! A11 A(4,6,8) 119.8073 estimate D2E/DX2 ! ! A12 A(7,6,8) 116.8865 estimate D2E/DX2 ! ! A13 A(6,8,9) 108.6605 estimate D2E/DX2 ! ! A14 A(6,8,10) 111.0822 estimate D2E/DX2 ! ! A15 A(6,8,14) 111.8007 estimate D2E/DX2 ! ! A16 A(9,8,10) 106.0107 estimate D2E/DX2 ! ! A17 A(9,8,14) 109.5089 estimate D2E/DX2 ! ! A18 A(10,8,14) 109.5984 estimate D2E/DX2 ! ! A19 A(1,11,12) 108.5178 estimate D2E/DX2 ! ! A20 A(1,11,13) 108.9604 estimate D2E/DX2 ! ! A21 A(1,11,14) 114.7281 estimate D2E/DX2 ! ! A22 A(12,11,13) 105.9345 estimate D2E/DX2 ! ! A23 A(12,11,14) 108.6838 estimate D2E/DX2 ! ! A24 A(13,11,14) 109.6462 estimate D2E/DX2 ! ! A25 A(8,14,11) 114.7296 estimate D2E/DX2 ! ! A26 A(8,14,15) 108.9594 estimate D2E/DX2 ! ! A27 A(8,14,16) 108.5181 estimate D2E/DX2 ! ! A28 A(11,14,15) 109.6461 estimate D2E/DX2 ! ! A29 A(11,14,16) 108.6832 estimate D2E/DX2 ! ! A30 A(15,14,16) 105.9342 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 102.6399 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -70.4473 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -18.6259 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 168.287 estimate D2E/DX2 ! ! D5 D(11,1,4,5) -132.5814 estimate D2E/DX2 ! ! D6 D(11,1,4,6) 54.3315 estimate D2E/DX2 ! ! D7 D(2,1,11,12) -157.1001 estimate D2E/DX2 ! ! D8 D(2,1,11,13) -42.1892 estimate D2E/DX2 ! ! D9 D(2,1,11,14) 81.1511 estimate D2E/DX2 ! ! D10 D(3,1,11,12) -41.2015 estimate D2E/DX2 ! ! D11 D(3,1,11,13) 73.7094 estimate D2E/DX2 ! ! D12 D(3,1,11,14) -162.9504 estimate D2E/DX2 ! ! D13 D(4,1,11,12) 68.3306 estimate D2E/DX2 ! ! D14 D(4,1,11,13) -176.7584 estimate D2E/DX2 ! ! D15 D(4,1,11,14) -53.4182 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 172.8471 estimate D2E/DX2 ! ! D17 D(1,4,6,8) -6.9303 estimate D2E/DX2 ! ! D18 D(5,4,6,7) 0.0001 estimate D2E/DX2 ! ! D19 D(5,4,6,8) -179.7773 estimate D2E/DX2 ! ! D20 D(4,6,8,9) 79.4282 estimate D2E/DX2 ! ! D21 D(4,6,8,10) -164.3276 estimate D2E/DX2 ! ! D22 D(4,6,8,14) -41.5502 estimate D2E/DX2 ! ! D23 D(7,6,8,9) -100.3632 estimate D2E/DX2 ! ! D24 D(7,6,8,10) 15.881 estimate D2E/DX2 ! ! D25 D(7,6,8,14) 138.6585 estimate D2E/DX2 ! ! D26 D(6,8,14,11) 39.3083 estimate D2E/DX2 ! ! D27 D(6,8,14,15) 162.6487 estimate D2E/DX2 ! ! D28 D(6,8,14,16) -82.4411 estimate D2E/DX2 ! ! D29 D(9,8,14,11) -81.1764 estimate D2E/DX2 ! ! D30 D(9,8,14,15) 42.1641 estimate D2E/DX2 ! ! D31 D(9,8,14,16) 157.0743 estimate D2E/DX2 ! ! D32 D(10,8,14,11) 162.9264 estimate D2E/DX2 ! ! D33 D(10,8,14,15) -73.7332 estimate D2E/DX2 ! ! D34 D(10,8,14,16) 41.177 estimate D2E/DX2 ! ! D35 D(1,11,14,8) 11.34 estimate D2E/DX2 ! ! D36 D(1,11,14,15) -111.6323 estimate D2E/DX2 ! ! D37 D(1,11,14,16) 132.9994 estimate D2E/DX2 ! ! D38 D(12,11,14,8) -110.3184 estimate D2E/DX2 ! ! D39 D(12,11,14,15) 126.7093 estimate D2E/DX2 ! ! D40 D(12,11,14,16) 11.341 estimate D2E/DX2 ! ! D41 D(13,11,14,8) 134.3126 estimate D2E/DX2 ! ! D42 D(13,11,14,15) 11.3403 estimate D2E/DX2 ! ! D43 D(13,11,14,16) -104.028 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.334627 0.080637 0.247324 2 1 0 -1.325669 -0.124773 1.339009 3 1 0 -0.274696 0.174649 -0.054097 4 6 0 -2.080015 1.410219 -0.488125 5 1 0 -1.484340 2.251450 -0.824618 6 6 0 -3.417670 1.410619 -0.488185 7 1 0 -4.012807 2.252209 -0.824734 8 6 0 -4.163849 0.203973 -0.000083 9 1 0 -4.173027 0.217016 1.110682 10 1 0 -5.223698 0.237614 -0.314310 11 6 0 -1.979235 -1.105419 -0.493917 12 1 0 -1.624532 -1.099208 -1.543184 13 1 0 -1.607669 -2.049134 -0.053446 14 6 0 -3.519995 -1.105016 -0.493744 15 1 0 -3.891907 -1.943494 0.123759 16 1 0 -3.874972 -1.305071 -1.523688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110878 0.000000 3 H 1.105960 1.770577 0.000000 4 C 1.692417 2.502730 2.230289 0.000000 5 H 2.425675 3.217591 2.523894 1.084309 0.000000 6 C 2.578544 3.173725 3.405046 1.337655 2.134935 7 H 3.610773 4.189575 4.345528 2.134933 2.528467 8 C 2.842695 3.155393 3.889639 2.456741 3.471569 9 H 2.969932 2.876873 4.068844 2.891473 3.887589 10 H 3.932550 4.249637 4.956238 3.359755 4.277704 11 C 1.540028 2.179090 2.176573 2.517663 3.409231 12 H 2.163793 3.057103 2.379527 2.760043 3.429708 13 H 2.168165 2.391991 2.592688 3.518406 4.370920 14 C 2.594376 3.022404 3.516077 2.898272 3.939446 15 H 3.263749 3.371966 4.195519 3.860666 4.928829 16 H 3.392643 4.010870 4.160680 3.415708 4.341965 6 7 8 9 10 6 C 0.000000 7 H 1.084309 0.000000 8 C 1.500340 2.213173 0.000000 9 H 2.133454 2.813097 1.110879 0.000000 10 H 2.160535 2.405282 1.105961 1.770575 0.000000 11 C 2.898202 3.939355 2.594401 3.022631 3.516040 12 H 3.259999 4.177561 3.244622 3.907720 4.031280 13 H 3.928739 4.988098 3.407843 3.615479 4.286366 14 C 2.517721 3.409308 1.540033 2.179083 2.176570 15 H 3.442303 4.303275 2.168157 2.391830 2.592837 16 H 2.942170 3.627916 2.163801 3.057040 2.379398 11 12 13 14 15 11 C 0.000000 12 H 1.107617 0.000000 13 H 1.105746 1.766908 0.000000 14 C 1.540760 2.166596 2.177662 0.000000 15 H 2.177661 2.938113 2.293535 1.105746 0.000000 16 H 2.166589 2.259920 2.802838 1.107617 1.766905 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.237071 0.741700 0.445495 2 1 0 1.411352 0.592556 1.532432 3 1 0 2.074638 1.367727 0.085330 4 6 0 -0.130568 1.474151 -0.230784 5 1 0 -0.079569 2.495667 -0.590825 6 6 0 -1.270388 0.778205 -0.154678 7 1 0 -2.234084 1.180177 -0.446971 8 6 0 -1.251023 -0.630586 0.361028 9 1 0 -1.204915 -0.602318 1.470590 10 1 0 -2.188652 -1.159749 0.108068 11 6 0 1.265044 -0.620897 -0.271607 12 1 0 1.506639 -0.451661 -1.339224 13 1 0 2.097135 -1.224369 0.135971 14 6 0 -0.047798 -1.422557 -0.183704 15 1 0 0.105764 -2.319705 0.444163 16 1 0 -0.302338 -1.798420 -1.194027 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5893921 4.3788466 2.5777634 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6042744169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.257747930105E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 1.0012 ********************************************************************** 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) Virtual (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 -- -1.06044 -0.94639 -0.92245 -0.79743 -0.73963 Alpha occ. eigenvalues -- -0.63515 -0.60773 -0.59073 -0.50348 -0.49763 Alpha occ. eigenvalues -- -0.49333 -0.46797 -0.46092 -0.42112 -0.40928 Alpha occ. eigenvalues -- -0.39241 -0.35092 Alpha virt. eigenvalues -- 0.05498 0.12413 0.15537 0.15957 0.17071 Alpha virt. eigenvalues -- 0.18619 0.20220 0.21280 0.21591 0.22841 Alpha virt. eigenvalues -- 0.23259 0.23424 0.23562 0.23969 0.24136 Alpha virt. eigenvalues -- 0.24259 0.24604 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.237757 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.860485 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.881425 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.145331 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865090 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.165480 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.864484 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.252278 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858492 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.872174 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.257201 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.869642 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.878753 0.000000 0.000000 0.000000 14 C 0.000000 4.240401 0.000000 0.000000 15 H 0.000000 0.000000 0.878076 0.000000 16 H 0.000000 0.000000 0.000000 0.872930 Mulliken charges: 1 1 C -0.237757 2 H 0.139515 3 H 0.118575 4 C -0.145331 5 H 0.134910 6 C -0.165480 7 H 0.135516 8 C -0.252278 9 H 0.141508 10 H 0.127826 11 C -0.257201 12 H 0.130358 13 H 0.121247 14 C -0.240401 15 H 0.121924 16 H 0.127070 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020333 4 C -0.010421 6 C -0.029965 8 C 0.017056 11 C -0.005596 14 C 0.008592 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2107 Y= -0.3870 Z= 0.0940 Tot= 0.4505 N-N= 1.456042744169D+02 E-N=-2.495009213229D+02 KE=-2.106205188750D+01 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 -0.019892648 0.039734693 -0.053917250 2 1 -0.011718484 0.019938556 -0.009967556 3 1 -0.001633669 0.000158550 0.003247545 4 6 0.017105390 -0.041204516 0.054698661 5 1 0.004061440 -0.011879747 0.002963754 6 6 0.010336621 -0.004909900 0.000261366 7 1 0.000029673 -0.000864609 -0.002981822 8 6 -0.000073833 0.000374592 0.001144859 9 1 -0.000104077 -0.000150437 0.000127204 10 1 -0.000018722 0.000029855 -0.000068808 11 6 0.002198567 0.000040380 0.003836286 12 1 0.000029724 -0.000193083 -0.000239946 13 1 -0.000448009 -0.000683452 -0.000307627 14 6 -0.000008099 -0.000212002 0.000943846 15 1 -0.000052278 0.000138495 0.000255620 16 1 0.000188402 -0.000317375 0.000003869 ------------------------------------------------------------------- Cartesian Forces: Max 0.054698661 RMS 0.015028858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077268732 RMS 0.009570806 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00296 0.00706 0.01126 0.01224 0.01792 Eigenvalues --- 0.02786 0.02919 0.03733 0.04664 0.04806 Eigenvalues --- 0.05461 0.05801 0.05956 0.07474 0.07616 Eigenvalues --- 0.08635 0.08638 0.09280 0.09460 0.11550 Eigenvalues --- 0.12479 0.15832 0.16000 0.17750 0.19267 Eigenvalues --- 0.20291 0.21819 0.26866 0.27245 0.28475 Eigenvalues --- 0.31148 0.32507 0.32507 0.32854 0.32854 Eigenvalues --- 0.33031 0.33032 0.33055 0.33055 0.35479 Eigenvalues --- 0.35479 0.54947 RFO step: Lambda=-4.04605152D-02 EMin= 2.95781925D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.731 Iteration 1 RMS(Cart)= 0.04248174 RMS(Int)= 0.00649262 Iteration 2 RMS(Cart)= 0.00869047 RMS(Int)= 0.00047987 Iteration 3 RMS(Cart)= 0.00001906 RMS(Int)= 0.00047956 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00047956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09925 -0.01358 0.00000 -0.02716 -0.02716 2.07209 R2 2.08996 -0.00244 0.00000 -0.00481 -0.00481 2.08515 R3 3.19820 -0.07727 0.00000 -0.25953 -0.25972 2.93848 R4 2.91023 -0.00359 0.00000 -0.00509 -0.00465 2.90558 R5 2.04905 -0.00791 0.00000 -0.01463 -0.01463 2.03442 R6 2.52780 -0.00770 0.00000 -0.00914 -0.00925 2.51855 R7 2.04905 0.00024 0.00000 0.00044 0.00044 2.04949 R8 2.83523 -0.00367 0.00000 -0.00364 -0.00360 2.83163 R9 2.09926 0.00013 0.00000 0.00025 0.00025 2.09951 R10 2.08996 0.00004 0.00000 0.00008 0.00008 2.09004 R11 2.91024 -0.00190 0.00000 -0.00565 -0.00594 2.90430 R12 2.09309 0.00024 0.00000 0.00047 0.00047 2.09356 R13 2.08956 0.00031 0.00000 0.00061 0.00061 2.09017 R14 2.91161 -0.00260 0.00000 -0.00581 -0.00571 2.90591 R15 2.08956 0.00006 0.00000 0.00011 0.00011 2.08967 R16 2.09309 -0.00001 0.00000 -0.00001 -0.00001 2.09308 A1 1.85024 0.00407 0.00000 0.01439 0.01294 1.86318 A2 2.18446 -0.01911 0.00000 -0.10991 -0.11053 2.07393 A3 1.91131 0.00324 0.00000 0.02150 0.02283 1.93414 A4 1.80995 -0.00115 0.00000 0.00977 0.00804 1.81799 A5 1.91286 -0.00130 0.00000 0.01422 0.01312 1.92599 A6 1.78394 0.01497 0.00000 0.05947 0.05989 1.84383 A7 2.09716 -0.01370 0.00000 -0.04557 -0.04575 2.05141 A8 2.02715 0.00786 0.00000 0.02226 0.02166 2.04882 A9 2.15210 0.00630 0.00000 0.02824 0.02813 2.18023 A10 2.15209 0.00110 0.00000 -0.00223 -0.00217 2.14992 A11 2.09103 -0.00261 0.00000 0.00299 0.00288 2.09391 A12 2.04005 0.00151 0.00000 -0.00076 -0.00070 2.03935 A13 1.89648 -0.00333 0.00000 -0.00705 -0.00663 1.88985 A14 1.93875 0.00430 0.00000 0.01197 0.01189 1.95064 A15 1.95129 -0.00149 0.00000 -0.00894 -0.00948 1.94181 A16 1.85024 -0.00017 0.00000 0.00043 0.00036 1.85060 A17 1.91129 0.00152 0.00000 0.00261 0.00237 1.91366 A18 1.91285 -0.00079 0.00000 0.00136 0.00185 1.91470 A19 1.89399 -0.00274 0.00000 -0.00460 -0.00441 1.88958 A20 1.90172 0.00649 0.00000 0.01289 0.01259 1.91431 A21 2.00238 -0.00517 0.00000 -0.00904 -0.00885 1.99354 A22 1.84891 -0.00088 0.00000 -0.00050 -0.00046 1.84844 A23 1.89689 0.00447 0.00000 0.00793 0.00773 1.90462 A24 1.91369 -0.00190 0.00000 -0.00610 -0.00600 1.90768 A25 2.00241 -0.00532 0.00000 -0.01479 -0.01533 1.98708 A26 1.90170 -0.00291 0.00000 -0.00426 -0.00383 1.89787 A27 1.89400 0.00625 0.00000 0.01255 0.01245 1.90645 A28 1.91369 0.00559 0.00000 0.01128 0.01114 1.92483 A29 1.89688 -0.00251 0.00000 -0.00431 -0.00385 1.89303 A30 1.84890 -0.00077 0.00000 0.00071 0.00063 1.84953 D1 1.79140 -0.00317 0.00000 -0.00050 0.00039 1.79179 D2 -1.22954 -0.00772 0.00000 -0.04657 -0.04497 -1.27451 D3 -0.32508 0.00581 0.00000 0.04799 0.04746 -0.27762 D4 2.93716 0.00126 0.00000 0.00191 0.00210 2.93927 D5 -2.31398 0.00219 0.00000 0.00759 0.00647 -2.30751 D6 0.94826 -0.00236 0.00000 -0.03848 -0.03889 0.90938 D7 -2.74191 -0.00823 0.00000 -0.05973 -0.05945 -2.80136 D8 -0.73634 -0.00730 0.00000 -0.05596 -0.05571 -0.79205 D9 1.41635 -0.00845 0.00000 -0.06041 -0.06019 1.35616 D10 -0.71910 -0.00223 0.00000 -0.02214 -0.02226 -0.74136 D11 1.28647 -0.00129 0.00000 -0.01837 -0.01852 1.26796 D12 -2.84402 -0.00244 0.00000 -0.02282 -0.02300 -2.86702 D13 1.19259 0.00282 0.00000 0.02090 0.02112 1.21371 D14 -3.08502 0.00375 0.00000 0.02466 0.02486 -3.06016 D15 -0.93232 0.00261 0.00000 0.02021 0.02038 -0.91195 D16 3.01675 0.00282 0.00000 0.03638 0.03745 3.05420 D17 -0.12096 0.00386 0.00000 0.03609 0.03703 -0.08392 D18 0.00000 -0.00037 0.00000 -0.00566 -0.00595 -0.00595 D19 -3.13771 0.00067 0.00000 -0.00595 -0.00637 3.13911 D20 1.38628 -0.00249 0.00000 -0.01595 -0.01565 1.37063 D21 -2.86806 -0.00224 0.00000 -0.01285 -0.01247 -2.88053 D22 -0.72519 -0.00121 0.00000 -0.00882 -0.00833 -0.73351 D23 -1.75167 -0.00152 0.00000 -0.01622 -0.01604 -1.76771 D24 0.27718 -0.00127 0.00000 -0.01312 -0.01286 0.26432 D25 2.42005 -0.00024 0.00000 -0.00909 -0.00871 2.41133 D26 0.68606 -0.00693 0.00000 -0.03278 -0.03241 0.65365 D27 2.83876 -0.00565 0.00000 -0.03185 -0.03163 2.80713 D28 -1.43887 -0.00475 0.00000 -0.02656 -0.02625 -1.46512 D29 -1.41679 -0.00281 0.00000 -0.01990 -0.01962 -1.43641 D30 0.73590 -0.00152 0.00000 -0.01897 -0.01884 0.71707 D31 2.74146 -0.00063 0.00000 -0.01368 -0.01346 2.72800 D32 2.84360 -0.00302 0.00000 -0.02266 -0.02247 2.82114 D33 -1.28689 -0.00174 0.00000 -0.02173 -0.02168 -1.30857 D34 0.71867 -0.00085 0.00000 -0.01644 -0.01631 0.70237 D35 0.19792 -0.00775 0.00000 -0.02851 -0.02818 0.16974 D36 -1.94835 -0.00443 0.00000 -0.02099 -0.02066 -1.96901 D37 2.32128 -0.00517 0.00000 -0.02557 -0.02533 2.29595 D38 -1.92542 -0.00403 0.00000 -0.02235 -0.02221 -1.94763 D39 2.21149 -0.00071 0.00000 -0.01482 -0.01469 2.19680 D40 0.19794 -0.00144 0.00000 -0.01941 -0.01936 0.17858 D41 2.34420 -0.00443 0.00000 -0.02284 -0.02266 2.32153 D42 0.19793 -0.00111 0.00000 -0.01531 -0.01514 0.18278 D43 -1.81563 -0.00185 0.00000 -0.01990 -0.01981 -1.83544 Item Value Threshold Converged? Maximum Force 0.077269 0.000450 NO RMS Force 0.009571 0.000300 NO Maximum Displacement 0.234039 0.001800 NO RMS Displacement 0.049730 0.001200 NO Predicted change in Energy=-2.120051D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.368655 0.121628 0.194203 2 1 0 -1.397092 -0.000925 1.283466 3 1 0 -0.306714 0.226880 -0.086387 4 6 0 -2.054461 1.365539 -0.438497 5 1 0 -1.420497 2.175273 -0.756963 6 6 0 -3.386843 1.384383 -0.464036 7 1 0 -3.961889 2.236358 -0.810003 8 6 0 -4.161507 0.190283 0.004280 9 1 0 -4.175091 0.197473 1.115187 10 1 0 -5.219558 0.237101 -0.314431 11 6 0 -1.989357 -1.096624 -0.509152 12 1 0 -1.634955 -1.109452 -1.558722 13 1 0 -1.607544 -2.027071 -0.048851 14 6 0 -3.526909 -1.116929 -0.496235 15 1 0 -3.894036 -1.952107 0.128662 16 1 0 -3.883597 -1.325542 -1.523880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096504 0.000000 3 H 1.103416 1.765592 0.000000 4 C 1.554976 2.294453 2.115453 0.000000 5 H 2.263815 2.983243 2.342311 1.076569 0.000000 6 C 2.470002 2.988637 3.312042 1.332760 2.139586 7 H 3.493619 3.995777 4.233430 2.129466 2.542680 8 C 2.800144 3.052027 3.856033 2.452942 3.468835 9 H 2.954666 2.790154 4.050801 2.876697 3.873555 10 H 3.886064 4.149840 4.918144 3.362529 4.287798 11 C 1.537569 2.182845 2.182127 2.464036 3.330213 12 H 2.158523 3.059974 2.391188 2.748903 3.387953 13 H 2.175558 2.434055 2.602665 3.444032 4.265689 14 C 2.582400 2.991474 3.513325 2.886881 3.917083 15 H 3.268368 3.372746 4.202751 3.835685 4.892647 16 H 3.372098 3.977249 4.155779 3.430119 4.348647 6 7 8 9 10 6 C 0.000000 7 H 1.084543 0.000000 8 C 1.498433 2.211183 0.000000 9 H 2.126979 2.812270 1.111013 0.000000 10 H 2.167368 2.413369 1.106001 1.770957 0.000000 11 C 2.847876 3.884606 2.576428 3.015062 3.500134 12 H 3.238312 4.143628 3.242800 3.912817 4.026269 13 H 3.869922 4.929414 3.382633 3.591083 4.271258 14 C 2.505438 3.395908 1.536891 2.178181 2.175203 15 H 3.426471 4.292894 2.162602 2.381789 2.597301 16 H 2.951903 3.633578 2.170307 3.060918 2.385249 11 12 13 14 15 11 C 0.000000 12 H 1.107864 0.000000 13 H 1.106069 1.767056 0.000000 14 C 1.537741 2.169890 2.170823 0.000000 15 H 2.183223 2.942920 2.294597 1.105804 0.000000 16 H 2.161070 2.259270 2.801476 1.107610 1.767367 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.398608 -0.008638 0.415929 2 1 0 1.410317 -0.115970 1.507104 3 1 0 2.451387 0.050717 0.090875 4 6 0 0.736569 1.253319 -0.206262 5 1 0 1.388106 2.033064 -0.561929 6 6 0 -0.593971 1.324770 -0.177844 7 1 0 -1.148966 2.194413 -0.512408 8 6 0 -1.394863 0.168510 0.338815 9 1 0 -1.362348 0.190496 1.449134 10 1 0 -2.462505 0.253244 0.062770 11 6 0 0.702183 -1.210190 -0.243907 12 1 0 1.012242 -1.250566 -1.306731 13 1 0 1.065896 -2.149089 0.213882 14 6 0 -0.833143 -1.169207 -0.168155 15 1 0 -1.206640 -1.981044 0.483168 16 1 0 -1.239791 -1.376656 -1.177314 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6281677 4.5892664 2.6358938 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6562905049 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\TS_finalopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.957061 0.008081 0.008801 0.289639 Ang= 33.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.437997624502E-02 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 1.0002 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 -0.003632229 0.018893755 -0.032677732 2 1 -0.006808794 0.008984189 -0.000708911 3 1 0.004870936 -0.005488986 0.003622824 4 6 0.008185849 -0.016755576 0.031605718 5 1 0.001641633 -0.000916898 -0.001086824 6 6 -0.004192567 0.003390288 -0.002767571 7 1 -0.000509150 -0.000394193 -0.002179985 8 6 -0.001837712 0.000833251 0.001238808 9 1 -0.000549972 -0.000574053 0.000418570 10 1 0.000318425 0.000735379 -0.000196879 11 6 0.003188937 -0.006285415 0.002754340 12 1 -0.000286292 -0.000515145 -0.000329319 13 1 0.000543418 0.000074100 0.000015433 14 6 -0.000871902 -0.001726476 0.000100664 15 1 0.000621993 -0.000392663 -0.000052166 16 1 -0.000682574 0.000138443 0.000243032 ------------------------------------------------------------------- Cartesian Forces: Max 0.032677732 RMS 0.008030936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024605925 RMS 0.003768296 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.14D-02 DEPred=-2.12D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.49D-01 DXNew= 5.0454D-01 1.0463D+00 Trust test= 1.01D+00 RLast= 3.49D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00293 0.00684 0.01143 0.01243 0.01803 Eigenvalues --- 0.02784 0.02948 0.03703 0.04564 0.04755 Eigenvalues --- 0.05175 0.05748 0.05838 0.07567 0.08415 Eigenvalues --- 0.08494 0.08556 0.09195 0.09450 0.11390 Eigenvalues --- 0.12400 0.15997 0.16013 0.18057 0.19955 Eigenvalues --- 0.20787 0.22238 0.26956 0.27505 0.28707 Eigenvalues --- 0.31354 0.32506 0.32706 0.32854 0.32854 Eigenvalues --- 0.33031 0.33055 0.33055 0.33588 0.35477 Eigenvalues --- 0.35947 0.55998 RFO step: Lambda=-4.54818178D-03 EMin= 2.93381491D-03 Quartic linear search produced a step of 0.39148. Iteration 1 RMS(Cart)= 0.03940738 RMS(Int)= 0.00208715 Iteration 2 RMS(Cart)= 0.00212343 RMS(Int)= 0.00120310 Iteration 3 RMS(Cart)= 0.00000270 RMS(Int)= 0.00120310 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00120310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07209 -0.00153 -0.01063 0.00797 -0.00267 2.06942 R2 2.08515 0.00324 -0.00188 0.01593 0.01405 2.09921 R3 2.93848 -0.02461 -0.10168 -0.01400 -0.11625 2.82223 R4 2.90558 0.00205 -0.00182 0.01546 0.01422 2.91981 R5 2.03442 0.00060 -0.00573 0.00987 0.00414 2.03856 R6 2.51855 0.00510 -0.00362 0.01778 0.01417 2.53272 R7 2.04949 0.00066 0.00017 0.00230 0.00247 2.05196 R8 2.83163 0.00061 -0.00141 0.00687 0.00604 2.83766 R9 2.09951 0.00042 0.00010 0.00164 0.00173 2.10124 R10 2.09004 -0.00022 0.00003 -0.00094 -0.00091 2.08913 R11 2.90430 0.00377 -0.00232 0.01690 0.01408 2.91838 R12 2.09356 0.00023 0.00018 0.00069 0.00088 2.09444 R13 2.09017 0.00013 0.00024 0.00022 0.00046 2.09063 R14 2.90591 0.00278 -0.00223 0.01364 0.01130 2.91721 R15 2.08967 0.00006 0.00004 0.00019 0.00024 2.08990 R16 2.09308 -0.00003 -0.00001 -0.00012 -0.00013 2.09295 A1 1.86318 0.00110 0.00506 -0.01341 -0.00704 1.85614 A2 2.07393 -0.01165 -0.04327 -0.07550 -0.11759 1.95634 A3 1.93414 0.00081 0.00894 -0.02658 -0.01593 1.91821 A4 1.81799 0.00405 0.00315 0.09102 0.09341 1.91140 A5 1.92599 -0.00280 0.00514 -0.02137 -0.02248 1.90351 A6 1.84383 0.00860 0.02344 0.05212 0.07297 1.91679 A7 2.05141 -0.00361 -0.01791 -0.00022 -0.01827 2.03314 A8 2.04882 0.00446 0.00848 0.02937 0.03519 2.08401 A9 2.18023 -0.00059 0.01101 -0.02506 -0.01420 2.16604 A10 2.14992 0.00219 -0.00085 0.00584 0.00527 2.15519 A11 2.09391 -0.00393 0.00113 -0.00689 -0.00633 2.08758 A12 2.03935 0.00174 -0.00027 0.00103 0.00102 2.04037 A13 1.88985 -0.00153 -0.00260 -0.00362 -0.00525 1.88461 A14 1.95064 0.00052 0.00465 -0.00447 0.00005 1.95069 A15 1.94181 0.00147 -0.00371 0.01653 0.01136 1.95316 A16 1.85060 0.00013 0.00014 -0.00505 -0.00511 1.84549 A17 1.91366 -0.00077 0.00093 -0.00525 -0.00457 1.90910 A18 1.91470 0.00005 0.00072 0.00059 0.00233 1.91703 A19 1.88958 -0.00060 -0.00173 -0.00462 -0.00544 1.88414 A20 1.91431 0.00290 0.00493 0.00335 0.00785 1.92216 A21 1.99354 -0.00363 -0.00346 0.00054 -0.00373 1.98981 A22 1.84844 -0.00066 -0.00018 -0.00319 -0.00347 1.84497 A23 1.90462 0.00210 0.00303 -0.00273 -0.00014 1.90448 A24 1.90768 0.00009 -0.00235 0.00618 0.00472 1.91240 A25 1.98708 -0.00003 -0.00600 0.01738 0.00935 1.99643 A26 1.89787 -0.00164 -0.00150 -0.00493 -0.00512 1.89275 A27 1.90645 0.00172 0.00487 -0.00172 0.00306 1.90951 A28 1.92483 0.00114 0.00436 -0.00474 -0.00030 1.92453 A29 1.89303 -0.00112 -0.00151 -0.00174 -0.00215 1.89088 A30 1.84953 -0.00004 0.00025 -0.00585 -0.00592 1.84361 D1 1.79179 -0.00010 0.00015 0.00435 0.00468 1.79647 D2 -1.27451 -0.00369 -0.01760 -0.05086 -0.06813 -1.34264 D3 -0.27762 0.00223 0.01858 -0.00367 0.01837 -0.25925 D4 2.93927 -0.00136 0.00082 -0.05888 -0.05445 2.88482 D5 -2.30751 -0.00002 0.00253 -0.04141 -0.04165 -2.34916 D6 0.90938 -0.00361 -0.01522 -0.09662 -0.11447 0.79491 D7 -2.80136 -0.00406 -0.02327 0.00510 -0.01819 -2.81956 D8 -0.79205 -0.00363 -0.02181 0.00055 -0.02116 -0.81321 D9 1.35616 -0.00389 -0.02356 0.01163 -0.01160 1.34457 D10 -0.74136 -0.00395 -0.00871 -0.04147 -0.04972 -0.79108 D11 1.26796 -0.00352 -0.00725 -0.04602 -0.05269 1.21526 D12 -2.86702 -0.00378 -0.00900 -0.03494 -0.04313 -2.91014 D13 1.21371 0.00390 0.00827 0.08107 0.08993 1.30364 D14 -3.06016 0.00433 0.00973 0.07652 0.08696 -2.97320 D15 -0.91195 0.00407 0.00798 0.08760 0.09652 -0.81542 D16 3.05420 0.00351 0.01466 0.05342 0.06918 3.12338 D17 -0.08392 0.00344 0.01450 0.05962 0.07506 -0.00886 D18 -0.00595 -0.00025 -0.00233 -0.00774 -0.00958 -0.01553 D19 3.13911 -0.00033 -0.00249 -0.00153 -0.00370 3.13541 D20 1.37063 -0.00028 -0.00613 0.00881 0.00314 1.37376 D21 -2.88053 -0.00076 -0.00488 -0.00208 -0.00621 -2.88674 D22 -0.73351 0.00076 -0.00326 0.00751 0.00525 -0.72827 D23 -1.76771 -0.00035 -0.00628 0.01462 0.00863 -1.75908 D24 0.26432 -0.00083 -0.00503 0.00373 -0.00072 0.26360 D25 2.41133 0.00069 -0.00341 0.01332 0.01074 2.42207 D26 0.65365 -0.00265 -0.01269 -0.01761 -0.02963 0.62402 D27 2.80713 -0.00244 -0.01238 -0.01534 -0.02737 2.77976 D28 -1.46512 -0.00245 -0.01028 -0.02591 -0.03554 -1.50066 D29 -1.43641 -0.00118 -0.00768 -0.02015 -0.02727 -1.46369 D30 0.71707 -0.00096 -0.00737 -0.01788 -0.02501 0.69206 D31 2.72800 -0.00098 -0.00527 -0.02845 -0.03318 2.69482 D32 2.82114 -0.00093 -0.00879 -0.01139 -0.01984 2.80130 D33 -1.30857 -0.00071 -0.00849 -0.00912 -0.01757 -1.32614 D34 0.70237 -0.00072 -0.00638 -0.01968 -0.02574 0.67662 D35 0.16974 -0.00367 -0.01103 -0.03516 -0.04511 0.12463 D36 -1.96901 -0.00237 -0.00809 -0.03763 -0.04493 -2.01394 D37 2.29595 -0.00230 -0.00992 -0.02703 -0.03646 2.25948 D38 -1.94763 -0.00198 -0.00870 -0.02756 -0.03550 -1.98313 D39 2.19680 -0.00067 -0.00575 -0.03003 -0.03531 2.16149 D40 0.17858 -0.00061 -0.00758 -0.01943 -0.02685 0.15173 D41 2.32153 -0.00240 -0.00887 -0.02564 -0.03386 2.28767 D42 0.18278 -0.00109 -0.00593 -0.02812 -0.03368 0.14910 D43 -1.83544 -0.00103 -0.00776 -0.01751 -0.02522 -1.86066 Item Value Threshold Converged? Maximum Force 0.024606 0.000450 NO RMS Force 0.003768 0.000300 NO Maximum Displacement 0.144254 0.001800 NO RMS Displacement 0.039309 0.001200 NO Predicted change in Energy=-6.638117D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.359768 0.147773 0.129211 2 1 0 -1.407696 0.073790 1.220750 3 1 0 -0.281503 0.192338 -0.134132 4 6 0 -2.049043 1.370201 -0.381665 5 1 0 -1.415352 2.190434 -0.680627 6 6 0 -3.387747 1.394256 -0.441583 7 1 0 -3.956670 2.252699 -0.785779 8 6 0 -4.171692 0.189934 -0.005784 9 1 0 -4.211008 0.189669 1.105452 10 1 0 -5.223263 0.241250 -0.343044 11 6 0 -1.984032 -1.112104 -0.511357 12 1 0 -1.630794 -1.172878 -1.560127 13 1 0 -1.600739 -2.022389 -0.012964 14 6 0 -3.527622 -1.125239 -0.496174 15 1 0 -3.897478 -1.953291 0.136766 16 1 0 -3.884298 -1.350176 -1.520299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095092 0.000000 3 H 1.110852 1.765805 0.000000 4 C 1.493461 2.158643 2.138418 0.000000 5 H 2.198043 2.845255 2.361495 1.078761 0.000000 6 C 2.447902 2.903029 3.344829 1.340260 2.140417 7 H 3.465807 3.907821 4.263400 2.140363 2.544255 8 C 2.815478 3.026145 3.892307 2.457633 3.472007 9 H 3.014029 2.808074 4.120386 2.877371 3.874123 10 H 3.893373 4.126990 4.946416 3.369228 4.291093 11 C 1.545096 2.176856 2.177722 2.486541 3.355415 12 H 2.161350 3.055688 2.391205 2.833894 3.483074 13 H 2.188124 2.439935 2.580713 3.441887 4.269429 14 C 2.590609 2.979863 3.521984 2.902848 3.935657 15 H 3.294617 3.388672 4.213358 3.838110 4.898933 16 H 3.367193 3.959115 4.157035 3.473486 4.397348 6 7 8 9 10 6 C 0.000000 7 H 1.085849 0.000000 8 C 1.501627 2.215767 0.000000 9 H 2.126524 2.810254 1.111931 0.000000 10 H 2.169851 2.417891 1.105522 1.767897 0.000000 11 C 2.873521 3.910052 2.595528 3.044356 3.514615 12 H 3.305782 4.212349 3.275576 3.952132 4.048071 13 H 3.879507 4.942067 3.391788 3.599661 4.284355 14 C 2.523965 3.417369 1.544340 2.182018 2.183103 15 H 3.435169 4.306383 2.165393 2.372537 2.608435 16 H 2.990334 3.677698 2.179057 3.061443 2.389852 11 12 13 14 15 11 C 0.000000 12 H 1.108327 0.000000 13 H 1.106313 1.765301 0.000000 14 C 1.543721 2.175367 2.179736 0.000000 15 H 2.188363 2.937064 2.302652 1.105928 0.000000 16 H 2.164637 2.260819 2.817547 1.107541 1.763458 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.395918 -0.130637 0.361741 2 1 0 1.376975 -0.164857 1.456135 3 1 0 2.458754 -0.254520 0.063374 4 6 0 0.876610 1.165262 -0.168722 5 1 0 1.613205 1.873139 -0.515220 6 6 0 -0.445170 1.386270 -0.187450 7 1 0 -0.893226 2.309347 -0.542757 8 6 0 -1.382021 0.325052 0.313558 9 1 0 -1.380864 0.362992 1.424841 10 1 0 -2.425974 0.522253 0.007858 11 6 0 0.569899 -1.301846 -0.215567 12 1 0 0.872266 -1.444961 -1.272204 13 1 0 0.832387 -2.244087 0.301356 14 6 0 -0.957169 -1.084958 -0.151587 15 1 0 -1.422107 -1.830054 0.520530 16 1 0 -1.379814 -1.284108 -1.155757 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6320256 4.5887987 2.6001880 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5631764329 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\TS_finalopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998523 0.006939 0.002193 0.053847 Ang= 6.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.114019122014E-02 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 0.9999 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 0.005840424 -0.007915672 -0.010777538 2 1 -0.001819762 0.001799575 0.005557101 3 1 -0.000162639 -0.001498060 0.001942013 4 6 -0.007475050 0.003066630 0.003544040 5 1 0.000281875 0.003013419 -0.000933718 6 6 0.001119357 0.000584206 -0.000711522 7 1 0.000700445 -0.000929644 -0.000290906 8 6 0.001700636 -0.000631410 -0.000308632 9 1 -0.000209674 -0.000671633 -0.000123086 10 1 0.000711496 0.000336329 -0.000775074 11 6 -0.001251981 -0.000660019 0.001025348 12 1 -0.000811343 -0.000258486 0.000133394 13 1 0.000077759 0.001568206 0.000485550 14 6 0.000768814 0.001190059 0.000700773 15 1 0.001078668 -0.000067423 0.000065659 16 1 -0.000549026 0.001073924 0.000466599 ------------------------------------------------------------------- Cartesian Forces: Max 0.010777538 RMS 0.002756689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006377847 RMS 0.001296291 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.52D-03 DEPred=-6.64D-03 R= 8.32D-01 TightC=F SS= 1.41D+00 RLast= 3.61D-01 DXNew= 8.4853D-01 1.0833D+00 Trust test= 8.32D-01 RLast= 3.61D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00285 0.00618 0.01143 0.01247 0.01799 Eigenvalues --- 0.02775 0.02911 0.03600 0.04415 0.04729 Eigenvalues --- 0.05058 0.05748 0.05788 0.07657 0.08530 Eigenvalues --- 0.08593 0.08945 0.09307 0.09552 0.11426 Eigenvalues --- 0.12431 0.15985 0.16003 0.19135 0.20301 Eigenvalues --- 0.21449 0.26365 0.27059 0.27590 0.28717 Eigenvalues --- 0.31452 0.32508 0.32852 0.32854 0.33022 Eigenvalues --- 0.33040 0.33055 0.33256 0.34223 0.35506 Eigenvalues --- 0.37099 0.56314 RFO step: Lambda=-1.08933227D-03 EMin= 2.84956973D-03 Quartic linear search produced a step of 0.07292. Iteration 1 RMS(Cart)= 0.01548804 RMS(Int)= 0.00031292 Iteration 2 RMS(Cart)= 0.00028266 RMS(Int)= 0.00021672 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00021672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06942 0.00550 -0.00019 0.01671 0.01651 2.08594 R2 2.09921 -0.00068 0.00102 -0.00325 -0.00223 2.09698 R3 2.82223 0.00638 -0.00848 0.02935 0.02084 2.84308 R4 2.91981 -0.00196 0.00104 -0.00738 -0.00629 2.91352 R5 2.03856 0.00272 0.00030 0.00713 0.00743 2.04600 R6 2.53272 -0.00315 0.00103 -0.00709 -0.00605 2.52667 R7 2.05196 -0.00101 0.00018 -0.00316 -0.00298 2.04898 R8 2.83766 -0.00110 0.00044 -0.00380 -0.00332 2.83435 R9 2.10124 -0.00012 0.00013 -0.00046 -0.00034 2.10091 R10 2.08913 -0.00042 -0.00007 -0.00132 -0.00139 2.08775 R11 2.91838 -0.00189 0.00103 -0.00927 -0.00830 2.91008 R12 2.09444 -0.00037 0.00006 -0.00123 -0.00117 2.09327 R13 2.09063 -0.00104 0.00003 -0.00337 -0.00334 2.08729 R14 2.91721 -0.00212 0.00082 -0.00917 -0.00836 2.90885 R15 2.08990 -0.00027 0.00002 -0.00089 -0.00087 2.08903 R16 2.09295 -0.00047 -0.00001 -0.00153 -0.00154 2.09141 A1 1.85614 -0.00011 -0.00051 -0.00203 -0.00203 1.85411 A2 1.95634 -0.00252 -0.00857 -0.03894 -0.04732 1.90902 A3 1.91821 0.00045 -0.00116 -0.00506 -0.00620 1.91201 A4 1.91140 0.00172 0.00681 0.02645 0.03298 1.94438 A5 1.90351 -0.00011 -0.00164 0.01082 0.00801 1.91152 A6 1.91679 0.00061 0.00532 0.00975 0.01432 1.93112 A7 2.03314 0.00188 -0.00133 0.00934 0.00796 2.04110 A8 2.08401 -0.00046 0.00257 -0.00031 0.00180 2.08580 A9 2.16604 -0.00141 -0.00104 -0.00898 -0.01005 2.15599 A10 2.15519 0.00007 0.00038 -0.00235 -0.00186 2.15334 A11 2.08758 -0.00051 -0.00046 0.00197 0.00129 2.08887 A12 2.04037 0.00043 0.00007 0.00036 0.00054 2.04092 A13 1.88461 0.00005 -0.00038 0.00761 0.00728 1.89188 A14 1.95069 -0.00084 0.00000 -0.01004 -0.00995 1.94074 A15 1.95316 0.00146 0.00083 0.00706 0.00767 1.96083 A16 1.84549 0.00044 -0.00037 0.00317 0.00279 1.84828 A17 1.90910 -0.00090 -0.00033 -0.00188 -0.00222 1.90687 A18 1.91703 -0.00029 0.00017 -0.00581 -0.00556 1.91147 A19 1.88414 0.00060 -0.00040 0.00809 0.00777 1.89192 A20 1.92216 -0.00045 0.00057 -0.01282 -0.01228 1.90987 A21 1.98981 -0.00064 -0.00027 0.00269 0.00236 1.99216 A22 1.84497 0.00016 -0.00025 0.00494 0.00471 1.84968 A23 1.90448 -0.00016 -0.00001 -0.00280 -0.00293 1.90155 A24 1.91240 0.00055 0.00034 0.00030 0.00073 1.91313 A25 1.99643 0.00091 0.00068 0.00648 0.00697 2.00339 A26 1.89275 0.00012 -0.00037 0.00423 0.00399 1.89674 A27 1.90951 -0.00090 0.00022 -0.01109 -0.01086 1.89865 A28 1.92453 -0.00090 -0.00002 -0.00788 -0.00785 1.91668 A29 1.89088 0.00032 -0.00016 0.00355 0.00346 1.89435 A30 1.84361 0.00040 -0.00043 0.00445 0.00401 1.84762 D1 1.79647 0.00000 0.00034 0.00754 0.00774 1.80421 D2 -1.34264 -0.00078 -0.00497 -0.01457 -0.01977 -1.36241 D3 -0.25925 0.00058 0.00134 0.01691 0.01899 -0.24027 D4 2.88482 -0.00020 -0.00397 -0.00520 -0.00852 2.87630 D5 -2.34916 -0.00072 -0.00304 -0.01870 -0.02197 -2.37114 D6 0.79491 -0.00150 -0.00835 -0.04081 -0.04949 0.74543 D7 -2.81956 -0.00121 -0.00133 -0.02151 -0.02283 -2.84238 D8 -0.81321 -0.00093 -0.00154 -0.01790 -0.01946 -0.83268 D9 1.34457 -0.00101 -0.00085 -0.02551 -0.02628 1.31829 D10 -0.79108 -0.00115 -0.00363 -0.02059 -0.02420 -0.81528 D11 1.21526 -0.00087 -0.00384 -0.01699 -0.02084 1.19443 D12 -2.91014 -0.00095 -0.00314 -0.02460 -0.02765 -2.93779 D13 1.30364 0.00125 0.00656 0.02438 0.03110 1.33474 D14 -2.97320 0.00153 0.00634 0.02799 0.03447 -2.93874 D15 -0.81542 0.00145 0.00704 0.02038 0.02765 -0.78778 D16 3.12338 0.00104 0.00504 0.03053 0.03551 -3.12430 D17 -0.00886 0.00089 0.00547 0.03237 0.03781 0.02895 D18 -0.01553 0.00020 -0.00070 0.00660 0.00606 -0.00947 D19 3.13541 0.00005 -0.00027 0.00844 0.00836 -3.13941 D20 1.37376 0.00010 0.00023 0.00318 0.00340 1.37717 D21 -2.88674 0.00020 -0.00045 0.00604 0.00558 -2.88116 D22 -0.72827 0.00029 0.00038 -0.00382 -0.00345 -0.73172 D23 -1.75908 -0.00003 0.00063 0.00491 0.00557 -1.75351 D24 0.26360 0.00007 -0.00005 0.00777 0.00775 0.27135 D25 2.42207 0.00015 0.00078 -0.00209 -0.00128 2.42079 D26 0.62402 0.00026 -0.00216 -0.01097 -0.01319 0.61083 D27 2.77976 -0.00019 -0.00200 -0.01346 -0.01546 2.76430 D28 -1.50066 -0.00012 -0.00259 -0.01176 -0.01433 -1.51499 D29 -1.46369 -0.00014 -0.00199 -0.02371 -0.02572 -1.48941 D30 0.69206 -0.00059 -0.00182 -0.02620 -0.02799 0.66406 D31 2.69482 -0.00052 -0.00242 -0.02450 -0.02687 2.66796 D32 2.80130 0.00000 -0.00145 -0.02319 -0.02470 2.77660 D33 -1.32614 -0.00044 -0.00128 -0.02568 -0.02697 -1.35311 D34 0.67662 -0.00038 -0.00188 -0.02398 -0.02584 0.65078 D35 0.12463 0.00009 -0.00329 0.00530 0.00209 0.12672 D36 -2.01394 -0.00003 -0.00328 0.00111 -0.00213 -2.01607 D37 2.25948 -0.00021 -0.00266 -0.00196 -0.00461 2.25488 D38 -1.98313 -0.00013 -0.00259 -0.00484 -0.00735 -1.99048 D39 2.16149 -0.00025 -0.00258 -0.00904 -0.01156 2.14992 D40 0.15173 -0.00043 -0.00196 -0.01211 -0.01405 0.13768 D41 2.28767 -0.00053 -0.00247 -0.00936 -0.01176 2.27591 D42 0.14910 -0.00065 -0.00246 -0.01355 -0.01597 0.13313 D43 -1.86066 -0.00083 -0.00184 -0.01662 -0.01845 -1.87911 Item Value Threshold Converged? Maximum Force 0.006378 0.000450 NO RMS Force 0.001296 0.000300 NO Maximum Displacement 0.054004 0.001800 NO RMS Displacement 0.015456 0.001200 NO Predicted change in Energy=-6.080534D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.348886 0.140712 0.107937 2 1 0 -1.415316 0.080010 1.208093 3 1 0 -0.266827 0.169638 -0.136365 4 6 0 -2.052383 1.382940 -0.366882 5 1 0 -1.428999 2.219012 -0.657748 6 6 0 -3.387467 1.397225 -0.438106 7 1 0 -3.957176 2.251805 -0.785632 8 6 0 -4.167124 0.189876 -0.009089 9 1 0 -4.223803 0.185130 1.101208 10 1 0 -5.211655 0.241606 -0.365231 11 6 0 -1.984833 -1.116847 -0.517491 12 1 0 -1.643177 -1.195691 -1.568242 13 1 0 -1.600826 -2.016555 -0.004569 14 6 0 -3.523874 -1.123905 -0.490386 15 1 0 -3.883647 -1.949725 0.150427 16 1 0 -3.892713 -1.348962 -1.509282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103830 0.000000 3 H 1.109672 1.770488 0.000000 4 C 1.504491 2.141034 2.171048 0.000000 5 H 2.216309 2.838465 2.412968 1.082694 0.000000 6 C 2.456175 2.886937 3.366958 1.337058 2.135222 7 H 3.472514 3.892645 4.286682 2.135068 2.531622 8 C 2.821094 3.010988 3.902425 2.454292 3.469219 9 H 3.041990 2.812486 4.146021 2.881857 3.878341 10 H 3.892949 4.112621 4.950645 3.359114 4.278340 11 C 1.541766 2.175881 2.179873 2.505231 3.384757 12 H 2.163830 3.063882 2.410132 2.874032 3.540490 13 H 2.174841 2.429105 2.564443 3.448441 4.289079 14 C 2.586082 2.963150 3.522348 2.909435 3.948621 15 H 3.285840 3.366176 4.201825 3.837681 4.904775 16 H 3.362377 3.945071 4.163904 3.486428 4.418759 6 7 8 9 10 6 C 0.000000 7 H 1.084274 0.000000 8 C 1.499871 2.213290 0.000000 9 H 2.130286 2.811120 1.111753 0.000000 10 H 2.160655 2.406524 1.104789 1.769034 0.000000 11 C 2.879972 3.912781 2.593914 3.054230 3.504420 12 H 3.323096 4.225199 3.274303 3.961346 4.030768 13 H 3.877362 4.937747 3.384411 3.598635 4.274044 14 C 2.525359 3.416188 1.539947 2.176384 2.174601 15 H 3.434333 4.305168 2.164185 2.361631 2.613702 16 H 2.990691 3.673329 2.166541 3.045934 2.361856 11 12 13 14 15 11 C 0.000000 12 H 1.107711 0.000000 13 H 1.104547 1.766546 0.000000 14 C 1.539296 2.168859 2.175076 0.000000 15 H 2.178370 2.922686 2.289052 1.105467 0.000000 16 H 2.162761 2.255522 2.821805 1.106726 1.765116 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.408059 -0.067461 0.343108 2 1 0 1.372689 -0.084727 1.446236 3 1 0 2.479102 -0.152868 0.065716 4 6 0 0.812852 1.221250 -0.155337 5 1 0 1.504303 1.982058 -0.494887 6 6 0 -0.516190 1.363938 -0.187139 7 1 0 -1.011645 2.258204 -0.548335 8 6 0 -1.394475 0.253758 0.308571 9 1 0 -1.414387 0.291529 1.419503 10 1 0 -2.440342 0.395735 -0.017869 11 6 0 0.632791 -1.276743 -0.216926 12 1 0 0.930060 -1.423605 -1.273849 13 1 0 0.944649 -2.192192 0.316668 14 6 0 -0.897933 -1.132023 -0.143642 15 1 0 -1.314526 -1.896829 0.537224 16 1 0 -1.320530 -1.353616 -1.142216 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6216883 4.5960289 2.5905127 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5345368353 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\TS_finalopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999675 0.000121 -0.000382 -0.025494 Ang= 2.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.170866023117E-02 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 0.9999 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 0.000375048 0.000266856 -0.004070652 2 1 -0.000101781 0.000389444 0.002760806 3 1 -0.002037741 0.000507227 0.000398383 4 6 0.002267087 -0.002556552 -0.000389656 5 1 0.000303831 0.000634747 0.000398988 6 6 -0.000396142 0.000170169 0.000556231 7 1 -0.000038049 0.000070295 0.000120768 8 6 -0.000368728 0.000102340 0.000432963 9 1 -0.000101225 0.000105897 -0.000067091 10 1 -0.000562926 0.000237637 -0.000344423 11 6 0.000756079 0.000916163 0.000207272 12 1 -0.000071830 0.000004570 -0.000026553 13 1 0.000442851 -0.000078707 0.000336210 14 6 -0.000254388 -0.000400984 -0.000139254 15 1 0.000152737 -0.000372859 0.000179293 16 1 -0.000364823 0.000003760 -0.000353284 ------------------------------------------------------------------- Cartesian Forces: Max 0.004070652 RMS 0.000973150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002736325 RMS 0.000527230 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -5.68D-04 DEPred=-6.08D-04 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 1.4270D+00 4.7053D-01 Trust test= 9.35D-01 RLast= 1.57D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00283 0.00586 0.01133 0.01247 0.01794 Eigenvalues --- 0.02805 0.02899 0.03602 0.04343 0.04732 Eigenvalues --- 0.05031 0.05710 0.05779 0.07613 0.08539 Eigenvalues --- 0.08650 0.09020 0.09361 0.09642 0.11479 Eigenvalues --- 0.12457 0.15895 0.16004 0.19236 0.20428 Eigenvalues --- 0.21422 0.26972 0.27345 0.28504 0.28638 Eigenvalues --- 0.31487 0.32508 0.32851 0.32855 0.32890 Eigenvalues --- 0.33039 0.33054 0.33191 0.34407 0.35521 Eigenvalues --- 0.37339 0.56865 RFO step: Lambda=-1.51079886D-04 EMin= 2.82729985D-03 Quartic linear search produced a step of -0.01368. Iteration 1 RMS(Cart)= 0.00856710 RMS(Int)= 0.00006453 Iteration 2 RMS(Cart)= 0.00006532 RMS(Int)= 0.00002132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08594 0.00274 -0.00023 0.01135 0.01112 2.09706 R2 2.09698 -0.00206 0.00003 -0.00613 -0.00610 2.09088 R3 2.84308 -0.00234 -0.00029 -0.01039 -0.01066 2.83242 R4 2.91352 -0.00076 0.00009 -0.00365 -0.00357 2.90995 R5 2.04600 0.00056 -0.00010 0.00307 0.00297 2.04897 R6 2.52667 0.00097 0.00008 0.00132 0.00141 2.52809 R7 2.04898 0.00004 0.00004 -0.00029 -0.00025 2.04873 R8 2.83435 0.00030 0.00005 0.00152 0.00155 2.83590 R9 2.10091 -0.00006 0.00000 -0.00019 -0.00019 2.10072 R10 2.08775 0.00065 0.00002 0.00175 0.00177 2.08951 R11 2.91008 0.00074 0.00011 0.00235 0.00246 2.91254 R12 2.09327 0.00000 0.00002 -0.00015 -0.00014 2.09313 R13 2.08729 0.00037 0.00005 0.00062 0.00067 2.08796 R14 2.90885 0.00094 0.00011 0.00234 0.00245 2.91130 R15 2.08903 0.00033 0.00001 0.00088 0.00089 2.08992 R16 2.09141 0.00045 0.00002 0.00112 0.00114 2.09255 A1 1.85411 0.00001 0.00003 -0.00130 -0.00128 1.85283 A2 1.90902 -0.00031 0.00065 -0.01148 -0.01084 1.89819 A3 1.91201 0.00026 0.00008 0.00290 0.00298 1.91499 A4 1.94438 -0.00063 -0.00045 0.00143 0.00094 1.94532 A5 1.91152 0.00024 -0.00011 0.00224 0.00213 1.91365 A6 1.93112 0.00042 -0.00020 0.00590 0.00573 1.93684 A7 2.04110 -0.00003 -0.00011 0.00137 0.00116 2.04226 A8 2.08580 0.00007 -0.00002 0.00165 0.00155 2.08735 A9 2.15599 -0.00003 0.00014 -0.00246 -0.00242 2.15357 A10 2.15334 -0.00005 0.00003 -0.00161 -0.00158 2.15175 A11 2.08887 0.00014 -0.00002 0.00323 0.00321 2.09208 A12 2.04092 -0.00009 -0.00001 -0.00161 -0.00161 2.03931 A13 1.89188 -0.00009 -0.00010 0.00001 -0.00008 1.89180 A14 1.94074 0.00011 0.00014 -0.00314 -0.00299 1.93776 A15 1.96083 -0.00037 -0.00010 0.00208 0.00193 1.96275 A16 1.84828 -0.00005 -0.00004 0.00032 0.00027 1.84856 A17 1.90687 0.00009 0.00003 -0.00048 -0.00044 1.90644 A18 1.91147 0.00032 0.00008 0.00112 0.00121 1.91268 A19 1.89192 -0.00017 -0.00011 0.00085 0.00076 1.89268 A20 1.90987 -0.00022 0.00017 -0.00499 -0.00482 1.90506 A21 1.99216 0.00026 -0.00003 0.00160 0.00154 1.99370 A22 1.84968 0.00007 -0.00006 0.00101 0.00094 1.85063 A23 1.90155 -0.00008 0.00004 -0.00134 -0.00129 1.90026 A24 1.91313 0.00012 -0.00001 0.00284 0.00284 1.91597 A25 2.00339 -0.00042 -0.00010 0.00123 0.00111 2.00450 A26 1.89674 0.00016 -0.00005 0.00203 0.00199 1.89873 A27 1.89865 0.00012 0.00015 -0.00282 -0.00267 1.89599 A28 1.91668 0.00007 0.00011 -0.00329 -0.00318 1.91350 A29 1.89435 0.00016 -0.00005 0.00227 0.00224 1.89658 A30 1.84762 -0.00006 -0.00005 0.00052 0.00046 1.84808 D1 1.80421 -0.00052 -0.00011 -0.02657 -0.02669 1.77752 D2 -1.36241 -0.00019 0.00027 -0.00243 -0.00214 -1.36455 D3 -0.24027 0.00004 -0.00026 -0.01871 -0.01899 -0.25926 D4 2.87630 0.00037 0.00012 0.00543 0.00555 2.88185 D5 -2.37114 -0.00012 0.00030 -0.02667 -0.02641 -2.39755 D6 0.74543 0.00020 0.00068 -0.00253 -0.00187 0.74355 D7 -2.84238 -0.00014 0.00031 0.00045 0.00076 -2.84162 D8 -0.83268 -0.00026 0.00027 -0.00055 -0.00028 -0.83295 D9 1.31829 -0.00009 0.00036 0.00048 0.00083 1.31912 D10 -0.81528 0.00016 0.00033 0.00181 0.00213 -0.81315 D11 1.19443 0.00003 0.00029 0.00082 0.00110 1.19553 D12 -2.93779 0.00021 0.00038 0.00184 0.00221 -2.93559 D13 1.33474 -0.00019 -0.00043 0.00909 0.00866 1.34340 D14 -2.93874 -0.00032 -0.00047 0.00810 0.00763 -2.93111 D15 -0.78778 -0.00014 -0.00038 0.00912 0.00874 -0.77904 D16 -3.12430 -0.00013 -0.00049 -0.00857 -0.00905 -3.13335 D17 0.02895 -0.00013 -0.00052 -0.00967 -0.01019 0.01876 D18 -0.00947 0.00022 -0.00008 0.01731 0.01720 0.00772 D19 -3.13941 0.00022 -0.00011 0.01621 0.01606 -3.12336 D20 1.37717 0.00007 -0.00005 0.01834 0.01829 1.39546 D21 -2.88116 0.00002 -0.00008 0.01698 0.01691 -2.86425 D22 -0.73172 0.00025 0.00005 0.01763 0.01767 -0.71404 D23 -1.75351 0.00007 -0.00008 0.01732 0.01723 -1.73628 D24 0.27135 0.00002 -0.00011 0.01595 0.01584 0.28719 D25 2.42079 0.00025 0.00002 0.01660 0.01661 2.43740 D26 0.61083 -0.00027 0.00018 -0.01063 -0.01046 0.60037 D27 2.76430 -0.00036 0.00021 -0.01250 -0.01229 2.75201 D28 -1.51499 -0.00028 0.00020 -0.01230 -0.01210 -1.52709 D29 -1.48941 0.00001 0.00035 -0.01165 -0.01130 -1.50071 D30 0.66406 -0.00007 0.00038 -0.01352 -0.01313 0.65093 D31 2.66796 0.00001 0.00037 -0.01332 -0.01295 2.65501 D32 2.77660 -0.00015 0.00034 -0.01239 -0.01206 2.76454 D33 -1.35311 -0.00024 0.00037 -0.01425 -0.01389 -1.36700 D34 0.65078 -0.00016 0.00035 -0.01406 -0.01371 0.63708 D35 0.12672 -0.00021 -0.00003 -0.00379 -0.00382 0.12290 D36 -2.01607 -0.00016 0.00003 -0.00479 -0.00476 -2.02083 D37 2.25488 -0.00022 0.00006 -0.00489 -0.00483 2.25004 D38 -1.99048 -0.00010 0.00010 -0.00498 -0.00488 -1.99536 D39 2.14992 -0.00006 0.00016 -0.00598 -0.00582 2.14410 D40 0.13768 -0.00011 0.00019 -0.00609 -0.00589 0.13179 D41 2.27591 -0.00021 0.00016 -0.00701 -0.00685 2.26907 D42 0.13313 -0.00017 0.00022 -0.00801 -0.00779 0.12534 D43 -1.87911 -0.00022 0.00025 -0.00811 -0.00786 -1.88698 Item Value Threshold Converged? Maximum Force 0.002736 0.000450 NO RMS Force 0.000527 0.000300 NO Maximum Displacement 0.031412 0.001800 NO RMS Displacement 0.008564 0.001200 NO Predicted change in Energy=-7.628438D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.347072 0.140702 0.097218 2 1 0 -1.410534 0.090724 1.203989 3 1 0 -0.268619 0.169674 -0.148387 4 6 0 -2.049407 1.379502 -0.370388 5 1 0 -1.427646 2.224725 -0.643598 6 6 0 -3.385620 1.397712 -0.433060 7 1 0 -3.953854 2.257718 -0.769009 8 6 0 -4.170024 0.189313 -0.012864 9 1 0 -4.237272 0.183215 1.096735 10 1 0 -5.211709 0.245360 -0.379440 11 6 0 -1.984255 -1.119338 -0.517207 12 1 0 -1.644266 -1.207240 -1.567704 13 1 0 -1.596764 -2.012781 0.004727 14 6 0 -3.524583 -1.126592 -0.489567 15 1 0 -3.880839 -1.951918 0.154655 16 1 0 -3.896243 -1.354508 -1.507458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109715 0.000000 3 H 1.106446 1.771758 0.000000 4 C 1.498851 2.132550 2.164295 0.000000 5 H 2.213245 2.822735 2.410770 1.084266 0.000000 6 C 2.452946 2.879082 3.362262 1.337806 2.135870 7 H 3.468056 3.880343 4.280894 2.134732 2.529535 8 C 2.825516 3.017489 3.903808 2.457924 3.472948 9 H 3.058447 2.830283 4.159413 2.893149 3.884652 10 H 3.895326 4.120690 4.949065 3.359541 4.278644 11 C 1.539878 2.180808 2.177381 2.503998 3.392426 12 H 2.162692 3.069466 2.408891 2.879051 3.560797 13 H 2.169883 2.428507 2.559399 3.442845 4.290150 14 C 2.586871 2.969712 3.521081 2.910474 3.956286 15 H 3.286690 3.372817 4.200133 3.837730 4.909146 16 H 3.362873 3.952138 4.162915 3.489777 4.432961 6 7 8 9 10 6 C 0.000000 7 H 1.084141 0.000000 8 C 1.500694 2.212867 0.000000 9 H 2.130865 2.804441 1.111652 0.000000 10 H 2.159951 2.404900 1.105723 1.769882 0.000000 11 C 2.882090 3.917554 2.597021 3.062277 3.506827 12 H 3.332492 4.240052 3.278314 3.969418 4.030964 13 H 3.875968 4.938796 3.386916 3.603770 4.279557 14 C 2.528757 3.422852 1.541249 2.177126 2.177332 15 H 3.436666 4.310397 2.167156 2.360795 2.623834 16 H 2.998297 3.687385 2.166138 3.043471 2.358486 11 12 13 14 15 11 C 0.000000 12 H 1.107638 0.000000 13 H 1.104901 1.767397 0.000000 14 C 1.540592 2.168980 2.178564 0.000000 15 H 2.177525 2.919473 2.289799 1.105940 0.000000 16 H 2.166010 2.257592 2.829776 1.107330 1.766283 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406630 -0.100012 0.336393 2 1 0 1.373237 -0.104403 1.445597 3 1 0 2.472244 -0.210807 0.059961 4 6 0 0.844149 1.198497 -0.157616 5 1 0 1.554195 1.952050 -0.479524 6 6 0 -0.481435 1.377024 -0.183721 7 1 0 -0.952313 2.287912 -0.535742 8 6 0 -1.391924 0.287970 0.303158 9 1 0 -1.423690 0.327664 1.413647 10 1 0 -2.430494 0.457907 -0.036134 11 6 0 0.602704 -1.293231 -0.212381 12 1 0 0.895644 -1.457358 -1.267895 13 1 0 0.896203 -2.209000 0.331707 14 6 0 -0.925563 -1.112071 -0.141638 15 1 0 -1.357847 -1.865632 0.542744 16 1 0 -1.354545 -1.327396 -1.139530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6223106 4.5941118 2.5852206 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5050242434 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\TS_finalopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999927 0.000686 0.000423 0.012067 Ang= 1.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.178036671673E-02 A.U. after 11 cycles NFock= 10 Conv=0.67D-08 -V/T= 0.9999 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 0.000590290 -0.000992061 -0.000115806 2 1 0.000224972 -0.000321817 0.000512521 3 1 -0.000362449 0.000260460 0.000051928 4 6 -0.000254493 0.001087934 -0.000385151 5 1 -0.000070167 -0.000009839 -0.000192771 6 6 0.000028423 -0.000352257 0.000175418 7 1 -0.000113335 0.000111871 0.000079485 8 6 0.000232670 -0.000039735 0.000029287 9 1 -0.000048560 0.000150902 -0.000138610 10 1 -0.000088537 -0.000027856 -0.000190413 11 6 -0.000079718 0.000424280 0.000126282 12 1 -0.000046793 -0.000036116 -0.000056351 13 1 -0.000031873 -0.000287678 0.000070231 14 6 -0.000045855 0.000034720 0.000044298 15 1 0.000021406 0.000016458 0.000020088 16 1 0.000044019 -0.000019266 -0.000030435 ------------------------------------------------------------------- Cartesian Forces: Max 0.001087934 RMS 0.000290264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001096828 RMS 0.000166803 Search for a local minimum. Step number 5 out of a maximum of 99 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 2 3 4 5 DE= -7.17D-05 DEPred=-7.63D-05 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 8.27D-02 DXNew= 1.4270D+00 2.4808D-01 Trust test= 9.40D-01 RLast= 8.27D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00281 0.00516 0.01098 0.01339 0.01843 Eigenvalues --- 0.02785 0.02995 0.03616 0.04338 0.04732 Eigenvalues --- 0.05032 0.05685 0.05779 0.07856 0.08652 Eigenvalues --- 0.08668 0.08876 0.09381 0.09689 0.11593 Eigenvalues --- 0.12474 0.15962 0.16016 0.19380 0.20540 Eigenvalues --- 0.21459 0.26710 0.27605 0.28189 0.29159 Eigenvalues --- 0.30735 0.31785 0.32537 0.32857 0.32893 Eigenvalues --- 0.33040 0.33090 0.33150 0.34831 0.35523 Eigenvalues --- 0.38074 0.56849 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-5.69388022D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.94985 0.05015 Iteration 1 RMS(Cart)= 0.00441443 RMS(Int)= 0.00001269 Iteration 2 RMS(Cart)= 0.00001435 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09706 0.00051 -0.00056 0.00279 0.00223 2.09929 R2 2.09088 -0.00036 0.00031 -0.00212 -0.00182 2.08906 R3 2.83242 0.00110 0.00053 0.00255 0.00308 2.83550 R4 2.90995 -0.00005 0.00018 -0.00091 -0.00073 2.90922 R5 2.04897 0.00000 -0.00015 0.00020 0.00005 2.04902 R6 2.52809 0.00003 -0.00007 0.00015 0.00008 2.52817 R7 2.04873 0.00012 0.00001 0.00031 0.00032 2.04905 R8 2.83590 -0.00015 -0.00008 -0.00036 -0.00043 2.83547 R9 2.10072 -0.00014 0.00001 -0.00043 -0.00042 2.10029 R10 2.08951 0.00015 -0.00009 0.00072 0.00063 2.09014 R11 2.91254 -0.00010 -0.00012 0.00004 -0.00008 2.91246 R12 2.09313 0.00004 0.00001 0.00011 0.00012 2.09325 R13 2.08796 0.00025 -0.00003 0.00087 0.00084 2.08880 R14 2.91130 -0.00007 -0.00012 0.00012 -0.00001 2.91129 R15 2.08992 -0.00001 -0.00004 0.00013 0.00009 2.09001 R16 2.09255 0.00002 -0.00006 0.00025 0.00019 2.09275 A1 1.85283 -0.00009 0.00006 -0.00097 -0.00091 1.85192 A2 1.89819 0.00029 0.00054 0.00174 0.00228 1.90047 A3 1.91499 -0.00013 -0.00015 0.00010 -0.00005 1.91493 A4 1.94532 -0.00014 -0.00005 -0.00359 -0.00364 1.94169 A5 1.91365 0.00024 -0.00011 0.00196 0.00185 1.91550 A6 1.93684 -0.00017 -0.00029 0.00073 0.00044 1.93728 A7 2.04226 0.00020 -0.00006 0.00008 0.00002 2.04229 A8 2.08735 -0.00021 -0.00008 0.00055 0.00047 2.08783 A9 2.15357 0.00001 0.00012 -0.00063 -0.00051 2.15306 A10 2.15175 -0.00003 0.00008 -0.00088 -0.00079 2.15096 A11 2.09208 0.00017 -0.00016 0.00237 0.00220 2.09429 A12 2.03931 -0.00014 0.00008 -0.00148 -0.00140 2.03791 A13 1.89180 -0.00008 0.00000 -0.00063 -0.00063 1.89117 A14 1.93776 -0.00004 0.00015 -0.00130 -0.00115 1.93661 A15 1.96275 0.00007 -0.00010 0.00144 0.00134 1.96410 A16 1.84856 0.00003 -0.00001 0.00025 0.00023 1.84879 A17 1.90644 0.00008 0.00002 0.00119 0.00121 1.90765 A18 1.91268 -0.00006 -0.00006 -0.00097 -0.00102 1.91166 A19 1.89268 0.00007 -0.00004 0.00029 0.00025 1.89293 A20 1.90506 -0.00001 0.00024 0.00006 0.00031 1.90536 A21 1.99370 0.00012 -0.00008 0.00172 0.00164 1.99535 A22 1.85063 0.00001 -0.00005 -0.00024 -0.00029 1.85034 A23 1.90026 -0.00017 0.00006 -0.00132 -0.00125 1.89901 A24 1.91597 -0.00003 -0.00014 -0.00066 -0.00080 1.91517 A25 2.00450 0.00006 -0.00006 0.00137 0.00131 2.00581 A26 1.89873 0.00005 -0.00010 0.00032 0.00022 1.89895 A27 1.89599 -0.00006 0.00013 -0.00065 -0.00051 1.89547 A28 1.91350 -0.00004 0.00016 -0.00058 -0.00042 1.91309 A29 1.89658 -0.00004 -0.00011 -0.00064 -0.00075 1.89584 A30 1.84808 0.00002 -0.00002 0.00008 0.00005 1.84813 D1 1.77752 0.00008 0.00134 -0.00327 -0.00193 1.77560 D2 -1.36455 0.00000 0.00011 -0.00682 -0.00671 -1.37127 D3 -0.25926 0.00009 0.00095 -0.00106 -0.00011 -0.25937 D4 2.88185 0.00001 -0.00028 -0.00462 -0.00489 2.87695 D5 -2.39755 0.00000 0.00132 -0.00156 -0.00023 -2.39779 D6 0.74355 -0.00008 0.00009 -0.00511 -0.00502 0.73853 D7 -2.84162 0.00010 -0.00004 0.00578 0.00574 -2.83589 D8 -0.83295 0.00016 0.00001 0.00568 0.00570 -0.82725 D9 1.31912 0.00019 -0.00004 0.00610 0.00606 1.32518 D10 -0.81315 0.00006 -0.00011 0.00578 0.00568 -0.80747 D11 1.19553 0.00012 -0.00005 0.00569 0.00564 1.20116 D12 -2.93559 0.00015 -0.00011 0.00611 0.00600 -2.92959 D13 1.34340 -0.00006 -0.00043 0.00308 0.00265 1.34605 D14 -2.93111 -0.00001 -0.00038 0.00299 0.00260 -2.92850 D15 -0.77904 0.00003 -0.00044 0.00340 0.00297 -0.77607 D16 -3.13335 0.00003 0.00045 0.00137 0.00183 -3.13152 D17 0.01876 -0.00002 0.00051 -0.00036 0.00015 0.01891 D18 0.00772 -0.00006 -0.00086 -0.00242 -0.00328 0.00445 D19 -3.12336 -0.00010 -0.00081 -0.00415 -0.00495 -3.12831 D20 1.39546 0.00015 -0.00092 0.00906 0.00814 1.40360 D21 -2.86425 0.00011 -0.00085 0.00826 0.00741 -2.85683 D22 -0.71404 0.00005 -0.00089 0.00708 0.00620 -0.70785 D23 -1.73628 0.00010 -0.00086 0.00743 0.00657 -1.72971 D24 0.28719 0.00007 -0.00079 0.00664 0.00584 0.29304 D25 2.43740 0.00001 -0.00083 0.00546 0.00463 2.44202 D26 0.60037 0.00000 0.00052 -0.00798 -0.00745 0.59292 D27 2.75201 0.00003 0.00062 -0.00751 -0.00690 2.74512 D28 -1.52709 0.00005 0.00061 -0.00759 -0.00699 -1.53408 D29 -1.50071 -0.00001 0.00057 -0.00893 -0.00836 -1.50907 D30 0.65093 0.00003 0.00066 -0.00846 -0.00780 0.64313 D31 2.65501 0.00005 0.00065 -0.00854 -0.00789 2.64711 D32 2.76454 -0.00005 0.00060 -0.00935 -0.00875 2.75579 D33 -1.36700 -0.00002 0.00070 -0.00889 -0.00819 -1.37519 D34 0.63708 0.00000 0.00069 -0.00897 -0.00828 0.62879 D35 0.12290 0.00011 0.00019 0.00313 0.00332 0.12622 D36 -2.02083 0.00003 0.00024 0.00217 0.00241 -2.01842 D37 2.25004 0.00005 0.00024 0.00274 0.00298 2.25303 D38 -1.99536 0.00006 0.00024 0.00256 0.00281 -1.99255 D39 2.14410 -0.00002 0.00029 0.00160 0.00189 2.14600 D40 0.13179 0.00000 0.00030 0.00217 0.00247 0.13426 D41 2.26907 0.00016 0.00034 0.00395 0.00429 2.27336 D42 0.12534 0.00008 0.00039 0.00299 0.00338 0.12872 D43 -1.88698 0.00010 0.00039 0.00356 0.00396 -1.88302 Item Value Threshold Converged? Maximum Force 0.001097 0.000450 NO RMS Force 0.000167 0.000300 YES Maximum Displacement 0.019269 0.001800 NO RMS Displacement 0.004413 0.001200 NO Predicted change in Energy=-9.672978D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.344709 0.139758 0.096413 2 1 0 -1.400909 0.087086 1.204637 3 1 0 -0.268664 0.172287 -0.154911 4 6 0 -2.049246 1.380757 -0.367265 5 1 0 -1.428299 2.226205 -0.641742 6 6 0 -3.385499 1.398207 -0.430179 7 1 0 -3.953584 2.259017 -0.764865 8 6 0 -4.171809 0.189550 -0.015141 9 1 0 -4.247042 0.184745 1.093727 10 1 0 -5.211012 0.245860 -0.389636 11 6 0 -1.984261 -1.119340 -0.516519 12 1 0 -1.646483 -1.207960 -1.567733 13 1 0 -1.596760 -2.013709 0.004763 14 6 0 -3.524558 -1.126981 -0.487504 15 1 0 -3.879579 -1.950878 0.159302 16 1 0 -3.896293 -1.358335 -1.504704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110897 0.000000 3 H 1.105484 1.771330 0.000000 4 C 1.500482 2.136539 2.162398 0.000000 5 H 2.214750 2.825897 2.408388 1.084295 0.000000 6 C 2.454754 2.886218 3.360552 1.337847 2.135643 7 H 3.469767 3.887463 4.278448 2.134462 2.528497 8 C 2.829738 3.029231 3.905685 2.459317 3.473822 9 H 3.069233 2.849966 4.169741 2.897455 3.889052 10 H 3.898179 4.133255 4.948466 3.359354 4.277177 11 C 1.539494 2.181316 2.177690 2.505391 3.393736 12 H 2.162589 3.069769 2.408222 2.881804 3.563502 13 H 2.170104 2.427219 2.562794 3.444640 4.292227 14 C 2.587920 2.974421 3.521302 2.912002 3.957518 15 H 3.286378 3.374881 4.200627 3.837601 4.909018 16 H 3.364289 3.956856 4.162264 3.493992 4.436736 6 7 8 9 10 6 C 0.000000 7 H 1.084310 0.000000 8 C 1.500464 2.211878 0.000000 9 H 2.130032 2.800551 1.111428 0.000000 10 H 2.159177 2.403065 1.106057 1.770124 0.000000 11 C 2.882527 3.918316 2.598064 3.068176 3.505965 12 H 3.333213 4.241136 3.277323 3.973147 4.025838 13 H 3.876845 4.939952 3.389044 3.611514 4.280657 14 C 2.529664 3.424321 1.541205 2.177820 2.176787 15 H 3.436273 4.310774 2.167316 2.359887 2.626730 16 H 3.002339 3.692679 2.165792 3.042362 2.354848 11 12 13 14 15 11 C 0.000000 12 H 1.107699 0.000000 13 H 1.105345 1.767610 0.000000 14 C 1.540589 2.168091 2.178306 0.000000 15 H 2.177250 2.919125 2.288906 1.105985 0.000000 16 H 2.165524 2.255711 2.827694 1.107433 1.766438 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409481 -0.091535 0.334538 2 1 0 1.383416 -0.099253 1.445102 3 1 0 2.473574 -0.191472 0.052026 4 6 0 0.836110 1.205481 -0.155811 5 1 0 1.540028 1.964072 -0.479438 6 6 0 -0.490813 1.374114 -0.181770 7 1 0 -0.967779 2.282449 -0.532711 8 6 0 -1.395720 0.278761 0.300658 9 1 0 -1.435218 0.320773 1.410589 10 1 0 -2.433303 0.441140 -0.046352 11 6 0 0.611419 -1.289179 -0.212075 12 1 0 0.902851 -1.452113 -1.268256 13 1 0 0.911267 -2.203672 0.331599 14 6 0 -0.918007 -1.118859 -0.139523 15 1 0 -1.343407 -1.873790 0.547730 16 1 0 -1.346251 -1.340838 -1.136389 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6186172 4.5921377 2.5815544 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4726921923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\TS_finalopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000003 -0.000102 -0.003417 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.179183716182E-02 A.U. after 10 cycles NFock= 9 Conv=0.10D-07 -V/T= 0.9999 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 -0.000228604 0.000011798 0.000238563 2 1 0.000049632 -0.000100126 -0.000190072 3 1 0.000113319 0.000032217 -0.000036866 4 6 -0.000198429 0.000021893 -0.000184264 5 1 -0.000047345 -0.000059971 0.000030173 6 6 0.000282361 -0.000275904 0.000006827 7 1 -0.000076581 0.000145486 0.000119662 8 6 0.000203437 -0.000039413 0.000009271 9 1 -0.000035053 0.000044463 -0.000052453 10 1 -0.000026059 -0.000034666 -0.000091361 11 6 -0.000031272 0.000246147 0.000081191 12 1 0.000030383 -0.000010378 -0.000044053 13 1 -0.000053913 -0.000099811 0.000000102 14 6 -0.000016304 0.000100999 0.000087366 15 1 0.000001755 0.000058631 0.000023618 16 1 0.000032673 -0.000041367 0.000002296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282361 RMS 0.000113565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000258350 RMS 0.000058617 Search for a local minimum. Step number 6 out of a maximum of 99 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 2 3 4 5 6 DE= -1.15D-05 DEPred=-9.67D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.65D-02 DXNew= 1.4270D+00 1.0942D-01 Trust test= 1.19D+00 RLast= 3.65D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00248 0.00400 0.01071 0.01433 0.01811 Eigenvalues --- 0.02827 0.03007 0.03603 0.04354 0.04727 Eigenvalues --- 0.05030 0.05682 0.05740 0.07743 0.08575 Eigenvalues --- 0.08670 0.09224 0.09403 0.09689 0.11550 Eigenvalues --- 0.12473 0.15954 0.16014 0.19374 0.20499 Eigenvalues --- 0.21473 0.26888 0.27650 0.28031 0.29674 Eigenvalues --- 0.31059 0.32465 0.32826 0.32886 0.32989 Eigenvalues --- 0.33071 0.33122 0.34470 0.34789 0.35633 Eigenvalues --- 0.39802 0.58190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.40571635D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24797 -0.22077 -0.02721 Iteration 1 RMS(Cart)= 0.00392861 RMS(Int)= 0.00000890 Iteration 2 RMS(Cart)= 0.00001042 RMS(Int)= 0.00000271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09929 -0.00019 0.00086 -0.00053 0.00032 2.09962 R2 2.08906 0.00012 -0.00062 0.00037 -0.00025 2.08881 R3 2.83550 -0.00002 0.00047 -0.00029 0.00019 2.83569 R4 2.90922 -0.00013 -0.00028 -0.00075 -0.00103 2.90820 R5 2.04902 -0.00008 0.00009 -0.00023 -0.00013 2.04889 R6 2.52817 -0.00026 0.00006 -0.00055 -0.00049 2.52767 R7 2.04905 0.00012 0.00007 0.00040 0.00047 2.04952 R8 2.83547 -0.00013 -0.00007 -0.00049 -0.00056 2.83491 R9 2.10029 -0.00005 -0.00011 -0.00019 -0.00030 2.09999 R10 2.09014 0.00005 0.00020 0.00022 0.00042 2.09056 R11 2.91246 -0.00020 0.00005 -0.00071 -0.00066 2.91179 R12 2.09325 0.00005 0.00003 0.00019 0.00021 2.09346 R13 2.08880 0.00006 0.00023 0.00023 0.00046 2.08926 R14 2.91129 -0.00011 0.00007 -0.00045 -0.00039 2.91090 R15 2.09001 -0.00003 0.00005 -0.00011 -0.00006 2.08995 R16 2.09275 0.00000 0.00008 -0.00001 0.00007 2.09282 A1 1.85192 -0.00001 -0.00026 -0.00020 -0.00047 1.85145 A2 1.90047 0.00008 0.00027 0.00091 0.00118 1.90166 A3 1.91493 -0.00007 0.00007 -0.00071 -0.00065 1.91429 A4 1.94169 -0.00001 -0.00088 -0.00032 -0.00120 1.94049 A5 1.91550 0.00003 0.00052 0.00021 0.00073 1.91623 A6 1.93728 -0.00002 0.00026 0.00010 0.00036 1.93764 A7 2.04229 0.00001 0.00004 -0.00018 -0.00014 2.04214 A8 2.08783 -0.00002 0.00016 0.00045 0.00060 2.08843 A9 2.15306 0.00001 -0.00019 -0.00026 -0.00045 2.15261 A10 2.15096 -0.00001 -0.00024 -0.00035 -0.00058 2.15037 A11 2.09429 0.00004 0.00063 0.00082 0.00144 2.09573 A12 2.03791 -0.00003 -0.00039 -0.00050 -0.00088 2.03703 A13 1.89117 -0.00002 -0.00016 -0.00028 -0.00043 1.89074 A14 1.93661 0.00001 -0.00037 -0.00033 -0.00070 1.93591 A15 1.96410 0.00002 0.00038 0.00100 0.00137 1.96546 A16 1.84879 0.00001 0.00007 0.00007 0.00013 1.84892 A17 1.90765 0.00002 0.00029 0.00024 0.00053 1.90818 A18 1.91166 -0.00003 -0.00022 -0.00073 -0.00094 1.91071 A19 1.89293 0.00001 0.00008 0.00016 0.00024 1.89317 A20 1.90536 0.00004 -0.00005 0.00047 0.00042 1.90578 A21 1.99535 0.00000 0.00045 0.00034 0.00078 1.99613 A22 1.85034 -0.00001 -0.00005 -0.00017 -0.00022 1.85012 A23 1.89901 -0.00001 -0.00035 0.00015 -0.00020 1.89882 A24 1.91517 -0.00004 -0.00012 -0.00097 -0.00108 1.91409 A25 2.00581 -0.00001 0.00035 0.00066 0.00100 2.00681 A26 1.89895 -0.00001 0.00011 -0.00059 -0.00048 1.89847 A27 1.89547 0.00003 -0.00020 0.00035 0.00015 1.89563 A28 1.91309 0.00003 -0.00019 -0.00011 -0.00029 1.91279 A29 1.89584 -0.00003 -0.00013 -0.00040 -0.00053 1.89531 A30 1.84813 0.00000 0.00003 0.00006 0.00008 1.84821 D1 1.77560 0.00002 -0.00120 -0.00349 -0.00470 1.77090 D2 -1.37127 0.00005 -0.00172 -0.00118 -0.00291 -1.37417 D3 -0.25937 -0.00002 -0.00054 -0.00361 -0.00416 -0.26353 D4 2.87695 0.00002 -0.00106 -0.00130 -0.00236 2.87459 D5 -2.39779 -0.00003 -0.00078 -0.00372 -0.00450 -2.40229 D6 0.73853 0.00001 -0.00130 -0.00141 -0.00271 0.73583 D7 -2.83589 0.00004 0.00144 0.00108 0.00252 -2.83337 D8 -0.82725 0.00006 0.00141 0.00120 0.00261 -0.82465 D9 1.32518 0.00004 0.00153 0.00054 0.00207 1.32725 D10 -0.80747 0.00001 0.00147 0.00054 0.00200 -0.80547 D11 1.20116 0.00003 0.00143 0.00067 0.00209 1.20325 D12 -2.92959 0.00001 0.00155 0.00000 0.00155 -2.92804 D13 1.34605 0.00000 0.00089 0.00034 0.00123 1.34728 D14 -2.92850 0.00002 0.00085 0.00047 0.00132 -2.92718 D15 -0.77607 0.00000 0.00097 -0.00019 0.00078 -0.77529 D16 -3.13152 -0.00007 0.00021 -0.00418 -0.00397 -3.13549 D17 0.01891 -0.00002 -0.00024 -0.00062 -0.00086 0.01805 D18 0.00445 -0.00003 -0.00034 -0.00171 -0.00206 0.00239 D19 -3.12831 0.00002 -0.00079 0.00185 0.00105 -3.12725 D20 1.40360 0.00003 0.00252 0.00470 0.00722 1.41082 D21 -2.85683 0.00004 0.00230 0.00444 0.00674 -2.85010 D22 -0.70785 0.00001 0.00202 0.00396 0.00598 -0.70187 D23 -1.72971 0.00007 0.00210 0.00804 0.01013 -1.71958 D24 0.29304 0.00008 0.00188 0.00777 0.00965 0.30269 D25 2.44202 0.00005 0.00160 0.00730 0.00890 2.45092 D26 0.59292 -0.00002 -0.00213 -0.00528 -0.00742 0.58550 D27 2.74512 -0.00001 -0.00204 -0.00542 -0.00746 2.73765 D28 -1.53408 0.00001 -0.00206 -0.00548 -0.00754 -1.54162 D29 -1.50907 -0.00002 -0.00238 -0.00574 -0.00812 -1.51719 D30 0.64313 0.00000 -0.00229 -0.00588 -0.00817 0.63496 D31 2.64711 0.00001 -0.00231 -0.00594 -0.00825 2.63887 D32 2.75579 -0.00002 -0.00250 -0.00555 -0.00805 2.74774 D33 -1.37519 -0.00001 -0.00241 -0.00569 -0.00810 -1.38329 D34 0.62879 0.00000 -0.00243 -0.00575 -0.00817 0.62062 D35 0.12622 0.00002 0.00072 0.00352 0.00424 0.13047 D36 -2.01842 0.00002 0.00047 0.00391 0.00438 -2.01404 D37 2.25303 0.00002 0.00061 0.00413 0.00473 2.25776 D38 -1.99255 0.00001 0.00056 0.00298 0.00355 -1.98900 D39 2.14600 0.00001 0.00031 0.00337 0.00369 2.14968 D40 0.13426 0.00001 0.00045 0.00359 0.00404 0.13830 D41 2.27336 0.00004 0.00088 0.00364 0.00452 2.27788 D42 0.12872 0.00005 0.00063 0.00403 0.00465 0.13337 D43 -1.88302 0.00004 0.00077 0.00424 0.00501 -1.87801 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.017415 0.001800 NO RMS Displacement 0.003928 0.001200 NO Predicted change in Energy=-2.861616D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.343505 0.139362 0.094901 2 1 0 -1.396083 0.084972 1.203392 3 1 0 -0.268316 0.173184 -0.159322 4 6 0 -2.049011 1.380872 -0.366251 5 1 0 -1.428657 2.227672 -0.637605 6 6 0 -3.385010 1.398339 -0.429014 7 1 0 -3.952922 2.261476 -0.758774 8 6 0 -4.172836 0.189718 -0.017832 9 1 0 -4.254724 0.186311 1.090409 10 1 0 -5.209914 0.245816 -0.398851 11 6 0 -1.984249 -1.119099 -0.516729 12 1 0 -1.648179 -1.208200 -1.568569 13 1 0 -1.596580 -2.014027 0.003980 14 6 0 -3.524290 -1.127475 -0.485400 15 1 0 -3.877568 -1.948852 0.165498 16 1 0 -3.896862 -1.363801 -1.501191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111069 0.000000 3 H 1.105353 1.771053 0.000000 4 C 1.500582 2.137627 2.161528 0.000000 5 H 2.214690 2.825154 2.407502 1.084225 0.000000 6 C 2.455046 2.888860 3.359691 1.337586 2.135093 7 H 3.470041 3.889048 4.277456 2.134108 2.527398 8 C 2.832023 3.035246 3.907118 2.459852 3.473887 9 H 3.077082 2.862667 4.177732 2.900690 3.890995 10 H 3.899261 4.139851 4.947933 3.358678 4.275823 11 C 1.538951 2.180491 2.177650 2.505332 3.394727 12 H 2.162379 3.069138 2.407949 2.882625 3.566526 13 H 2.170115 2.425816 2.564146 3.444866 4.293232 14 C 2.587943 2.975115 3.521279 2.912464 3.958770 15 H 3.284371 3.372155 4.199434 3.835809 4.907697 16 H 3.365507 3.958233 4.162845 3.497981 4.442578 6 7 8 9 10 6 C 0.000000 7 H 1.084560 0.000000 8 C 1.500168 2.211230 0.000000 9 H 2.129333 2.795867 1.111267 0.000000 10 H 2.158586 2.402594 1.106279 1.770261 0.000000 11 C 2.882242 3.919508 2.598425 3.072791 3.504540 12 H 3.333049 4.243379 3.276104 3.976041 4.020990 13 H 3.876881 4.941059 3.390290 3.617671 4.280811 14 C 2.530279 3.426871 1.540853 2.177783 2.175947 15 H 3.435075 4.311243 2.166628 2.357250 2.628726 16 H 3.006821 3.700941 2.165627 3.040938 2.351622 11 12 13 14 15 11 C 0.000000 12 H 1.107813 0.000000 13 H 1.105587 1.767747 0.000000 14 C 1.540383 2.167848 2.177507 0.000000 15 H 2.176828 2.919885 2.287628 1.105953 0.000000 16 H 2.164978 2.255067 2.824824 1.107471 1.766496 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410583 -0.089882 0.333096 2 1 0 1.387900 -0.099571 1.443890 3 1 0 2.474041 -0.186967 0.047721 4 6 0 0.834438 1.206888 -0.154951 5 1 0 1.536880 1.968014 -0.475586 6 6 0 -0.492479 1.373494 -0.180846 7 1 0 -0.970219 2.283509 -0.527123 8 6 0 -1.397365 0.276920 0.297910 9 1 0 -1.443444 0.321168 1.407340 10 1 0 -2.433302 0.436988 -0.055736 11 6 0 0.613293 -1.288012 -0.212048 12 1 0 0.903244 -1.450977 -1.268751 13 1 0 0.914595 -2.202556 0.331227 14 6 0 -0.916147 -1.120682 -0.137252 15 1 0 -1.338281 -1.873703 0.554048 16 1 0 -1.345357 -1.348264 -1.132479 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6185542 4.5923763 2.5797924 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4670661794 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\TS_finalopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000070 0.000017 -0.000743 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.179555885751E-02 A.U. after 10 cycles NFock= 9 Conv=0.71D-08 -V/T= 0.9999 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 -0.000224286 0.000181966 0.000335556 2 1 -0.000004965 0.000041085 -0.000272562 3 1 0.000218614 -0.000049751 -0.000060363 4 6 0.000013095 -0.000063159 0.000046112 5 1 0.000016971 -0.000041454 -0.000011481 6 6 0.000026221 -0.000005276 0.000039067 7 1 -0.000035917 0.000066609 0.000017354 8 6 0.000018149 0.000003528 -0.000065308 9 1 -0.000035209 0.000012715 0.000034061 10 1 -0.000014400 -0.000007525 -0.000025324 11 6 0.000035461 -0.000072656 -0.000061717 12 1 0.000033654 0.000008872 -0.000016674 13 1 -0.000005917 -0.000018435 -0.000041534 14 6 -0.000029001 -0.000005560 0.000047820 15 1 -0.000017128 -0.000005218 0.000029559 16 1 0.000004659 -0.000045744 0.000005435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335556 RMS 0.000087931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273706 RMS 0.000045496 Search for a local minimum. Step number 7 out of a maximum of 99 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 2 3 4 5 6 7 DE= -3.72D-06 DEPred=-2.86D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.60D-02 DXNew= 1.4270D+00 1.0802D-01 Trust test= 1.30D+00 RLast= 3.60D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00133 0.00441 0.01052 0.01469 0.01796 Eigenvalues --- 0.02793 0.03037 0.03571 0.04374 0.04725 Eigenvalues --- 0.05029 0.05682 0.05752 0.07779 0.08655 Eigenvalues --- 0.08684 0.09142 0.09428 0.09920 0.11885 Eigenvalues --- 0.12506 0.16009 0.16021 0.19463 0.20635 Eigenvalues --- 0.21481 0.27096 0.27740 0.29447 0.29642 Eigenvalues --- 0.32048 0.32528 0.32823 0.32889 0.32988 Eigenvalues --- 0.33044 0.33446 0.34597 0.35283 0.36991 Eigenvalues --- 0.39667 0.59037 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-4.15606285D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40230 -0.33964 -0.06069 -0.00197 Iteration 1 RMS(Cart)= 0.00445961 RMS(Int)= 0.00001147 Iteration 2 RMS(Cart)= 0.00001351 RMS(Int)= 0.00000400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09962 -0.00027 0.00029 -0.00059 -0.00030 2.09932 R2 2.08881 0.00023 -0.00023 0.00060 0.00037 2.08919 R3 2.83569 -0.00009 0.00025 -0.00024 0.00001 2.83570 R4 2.90820 0.00009 -0.00047 0.00010 -0.00036 2.90784 R5 2.04889 -0.00002 -0.00004 0.00002 -0.00002 2.04887 R6 2.52767 0.00002 -0.00019 0.00009 -0.00010 2.52758 R7 2.04952 0.00007 0.00021 0.00026 0.00047 2.05000 R8 2.83491 0.00003 -0.00025 0.00021 -0.00004 2.83487 R9 2.09999 0.00004 -0.00015 0.00010 -0.00005 2.09994 R10 2.09056 0.00002 0.00021 0.00018 0.00039 2.09095 R11 2.91179 0.00005 -0.00027 0.00033 0.00006 2.91185 R12 2.09346 0.00003 0.00009 0.00011 0.00020 2.09366 R13 2.08926 -0.00001 0.00024 0.00006 0.00030 2.08955 R14 2.91090 0.00006 -0.00015 0.00024 0.00008 2.91099 R15 2.08995 0.00003 -0.00002 0.00012 0.00011 2.09006 R16 2.09282 0.00000 0.00004 0.00005 0.00009 2.09291 A1 1.85145 0.00001 -0.00025 0.00003 -0.00021 1.85124 A2 1.90166 -0.00004 0.00060 -0.00005 0.00055 1.90220 A3 1.91429 0.00002 -0.00026 0.00029 0.00004 1.91432 A4 1.94049 0.00003 -0.00071 0.00017 -0.00054 1.93995 A5 1.91623 -0.00006 0.00041 -0.00042 -0.00001 1.91622 A6 1.93764 0.00003 0.00018 -0.00001 0.00017 1.93781 A7 2.04214 -0.00005 -0.00005 -0.00031 -0.00037 2.04178 A8 2.08843 0.00003 0.00027 0.00037 0.00063 2.08906 A9 2.15261 0.00002 -0.00022 -0.00005 -0.00027 2.15235 A10 2.15037 0.00001 -0.00029 -0.00028 -0.00057 2.14981 A11 2.09573 -0.00002 0.00072 0.00062 0.00134 2.09706 A12 2.03703 0.00001 -0.00045 -0.00034 -0.00078 2.03624 A13 1.89074 -0.00002 -0.00021 -0.00035 -0.00056 1.89018 A14 1.93591 0.00000 -0.00036 -0.00026 -0.00062 1.93529 A15 1.96546 0.00002 0.00064 0.00109 0.00171 1.96718 A16 1.84892 0.00000 0.00007 -0.00022 -0.00016 1.84876 A17 1.90818 0.00000 0.00029 0.00001 0.00030 1.90848 A18 1.91071 -0.00001 -0.00044 -0.00034 -0.00078 1.90994 A19 1.89317 0.00000 0.00011 -0.00004 0.00008 1.89325 A20 1.90578 0.00003 0.00018 0.00023 0.00041 1.90619 A21 1.99613 -0.00004 0.00042 -0.00011 0.00030 1.99643 A22 1.85012 -0.00002 -0.00010 -0.00023 -0.00034 1.84978 A23 1.89882 0.00003 -0.00016 0.00026 0.00010 1.89891 A24 1.91409 0.00000 -0.00048 -0.00012 -0.00060 1.91349 A25 2.00681 0.00000 0.00049 0.00054 0.00101 2.00782 A26 1.89847 -0.00001 -0.00018 -0.00016 -0.00033 1.89814 A27 1.89563 0.00002 0.00002 0.00010 0.00013 1.89575 A28 1.91279 0.00002 -0.00015 0.00001 -0.00013 1.91266 A29 1.89531 -0.00002 -0.00025 -0.00033 -0.00058 1.89473 A30 1.84821 -0.00001 0.00004 -0.00022 -0.00018 1.84803 D1 1.77090 0.00000 -0.00206 -0.00044 -0.00251 1.76839 D2 -1.37417 -0.00001 -0.00159 -0.00106 -0.00266 -1.37683 D3 -0.26353 -0.00001 -0.00172 -0.00055 -0.00227 -0.26579 D4 2.87459 -0.00002 -0.00125 -0.00117 -0.00242 2.87217 D5 -2.40229 0.00002 -0.00188 -0.00012 -0.00200 -2.40429 D6 0.73583 0.00001 -0.00141 -0.00074 -0.00215 0.73368 D7 -2.83337 0.00000 0.00137 -0.00172 -0.00035 -2.83371 D8 -0.82465 -0.00001 0.00141 -0.00189 -0.00048 -0.82513 D9 1.32725 -0.00001 0.00121 -0.00195 -0.00073 1.32651 D10 -0.80547 -0.00001 0.00117 -0.00175 -0.00059 -0.80605 D11 1.20325 -0.00001 0.00120 -0.00192 -0.00072 1.20253 D12 -2.92804 -0.00002 0.00100 -0.00198 -0.00097 -2.92901 D13 1.34728 0.00002 0.00068 -0.00184 -0.00116 1.34612 D14 -2.92718 0.00001 0.00071 -0.00201 -0.00130 -2.92848 D15 -0.77529 0.00000 0.00052 -0.00207 -0.00155 -0.77683 D16 -3.13549 -0.00001 -0.00150 -0.00024 -0.00174 -3.13723 D17 0.01805 -0.00002 -0.00036 -0.00022 -0.00058 0.01747 D18 0.00239 -0.00002 -0.00100 -0.00090 -0.00190 0.00049 D19 -3.12725 -0.00002 0.00015 -0.00088 -0.00074 -3.12799 D20 1.41082 0.00003 0.00345 0.00422 0.00767 1.41849 D21 -2.85010 0.00002 0.00321 0.00360 0.00681 -2.84329 D22 -0.70187 0.00002 0.00283 0.00375 0.00659 -0.69528 D23 -1.71958 0.00002 0.00452 0.00424 0.00876 -1.71082 D24 0.30269 0.00001 0.00428 0.00362 0.00790 0.31059 D25 2.45092 0.00002 0.00390 0.00377 0.00768 2.45859 D26 0.58550 -0.00003 -0.00347 -0.00638 -0.00985 0.57565 D27 2.73765 -0.00001 -0.00346 -0.00610 -0.00956 2.72809 D28 -1.54162 -0.00002 -0.00349 -0.00639 -0.00989 -1.55151 D29 -1.51719 -0.00002 -0.00381 -0.00665 -0.01046 -1.52766 D30 0.63496 0.00000 -0.00380 -0.00638 -0.01018 0.62478 D31 2.63887 -0.00001 -0.00384 -0.00667 -0.01050 2.62837 D32 2.74774 -0.00002 -0.00381 -0.00620 -0.01001 2.73773 D33 -1.38329 0.00000 -0.00380 -0.00592 -0.00972 -1.39301 D34 0.62062 0.00000 -0.00383 -0.00621 -0.01005 0.61057 D35 0.13047 0.00001 0.00191 0.00549 0.00740 0.13787 D36 -2.01404 0.00000 0.00190 0.00530 0.00721 -2.00683 D37 2.25776 0.00001 0.00208 0.00574 0.00782 2.26558 D38 -1.98900 0.00001 0.00159 0.00543 0.00702 -1.98197 D39 2.14968 0.00001 0.00159 0.00524 0.00683 2.15651 D40 0.13830 0.00002 0.00177 0.00567 0.00744 0.14574 D41 2.27788 0.00001 0.00207 0.00563 0.00770 2.28558 D42 0.13337 0.00001 0.00207 0.00544 0.00751 0.14088 D43 -1.87801 0.00002 0.00225 0.00587 0.00812 -1.86990 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.018682 0.001800 NO RMS Displacement 0.004459 0.001200 NO Predicted change in Energy=-1.635657D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.342444 0.138905 0.094150 2 1 0 -1.392532 0.082852 1.202514 3 1 0 -0.267585 0.173305 -0.162237 4 6 0 -2.048472 1.381124 -0.364304 5 1 0 -1.428157 2.228591 -0.633616 6 6 0 -3.384391 1.398865 -0.427599 7 1 0 -3.951750 2.263856 -0.754264 8 6 0 -4.174171 0.190093 -0.020707 9 1 0 -4.263567 0.188342 1.086929 10 1 0 -5.208876 0.246009 -0.408737 11 6 0 -1.984087 -1.118657 -0.517908 12 1 0 -1.650614 -1.205935 -1.570838 13 1 0 -1.594830 -2.014687 0.000049 14 6 0 -3.524075 -1.128419 -0.482480 15 1 0 -3.874679 -1.946725 0.173806 16 1 0 -3.898475 -1.371249 -1.496114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110911 0.000000 3 H 1.105550 1.770942 0.000000 4 C 1.500587 2.137916 2.161300 0.000000 5 H 2.214447 2.824330 2.406933 1.084214 0.000000 6 C 2.455457 2.890789 3.359597 1.337535 2.134886 7 H 3.470403 3.890418 4.277145 2.133952 2.526721 8 C 2.834518 3.040607 3.909185 2.460734 3.474439 9 H 3.085615 2.875297 4.186708 2.904385 3.893898 10 H 3.900470 4.145749 4.947970 3.358365 4.274932 11 C 1.538761 2.180233 2.177624 2.505323 3.395073 12 H 2.162348 3.069049 2.408159 2.882167 3.567050 13 H 2.170372 2.426215 2.564221 3.445298 4.293568 14 C 2.588074 2.974872 3.521615 2.913619 3.960458 15 H 3.281526 3.367266 4.197449 3.833950 4.906186 16 H 3.367908 3.959389 4.165122 3.504149 4.450306 6 7 8 9 10 6 C 0.000000 7 H 1.084811 0.000000 8 C 1.500148 2.210898 0.000000 9 H 2.128876 2.791949 1.111240 0.000000 10 H 2.158281 2.402387 1.106485 1.770297 0.000000 11 C 2.882173 3.920326 2.599328 3.078926 3.503355 12 H 3.331360 4.242814 3.274163 3.979355 4.014953 13 H 3.877854 4.942670 3.393300 3.627231 4.282428 14 C 2.531735 3.429912 1.540887 2.178016 2.175556 15 H 3.434391 4.312336 2.166453 2.354472 2.632018 16 H 3.013227 3.710413 2.165785 3.039364 2.348417 11 12 13 14 15 11 C 0.000000 12 H 1.107919 0.000000 13 H 1.105744 1.767733 0.000000 14 C 1.540427 2.168038 2.177222 0.000000 15 H 2.176811 2.922160 2.287471 1.106011 0.000000 16 H 2.164619 2.255170 2.821223 1.107518 1.766458 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411342 -0.091333 0.332271 2 1 0 1.390882 -0.102586 1.442936 3 1 0 2.474415 -0.188690 0.044803 4 6 0 0.835739 1.206523 -0.153540 5 1 0 1.538808 1.967811 -0.472374 6 6 0 -0.490972 1.374256 -0.180094 7 1 0 -0.967227 2.286366 -0.523682 8 6 0 -1.398712 0.278368 0.294752 9 1 0 -1.452100 0.325487 1.403708 10 1 0 -2.432415 0.438323 -0.066055 11 6 0 0.612466 -1.288124 -0.212958 12 1 0 0.899947 -1.449558 -1.270681 13 1 0 0.914492 -2.204065 0.327877 14 6 0 -0.916836 -1.120982 -0.134140 15 1 0 -1.336333 -1.870562 0.562575 16 1 0 -1.348635 -1.354771 -1.126857 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6176571 4.5911255 2.5774797 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4512791226 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\TS_finalopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000094 0.000050 0.000362 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.179793888572E-02 A.U. after 9 cycles NFock= 8 Conv=0.67D-08 -V/T= 0.9999 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 -0.000151856 0.000190230 0.000257964 2 1 -0.000041859 0.000078777 -0.000213166 3 1 0.000156990 -0.000072989 -0.000041244 4 6 -0.000006245 -0.000144877 0.000075237 5 1 0.000025942 -0.000009492 0.000010799 6 6 -0.000035232 0.000029768 0.000014541 7 1 0.000010471 -0.000015037 -0.000006299 8 6 0.000010680 0.000031040 -0.000106689 9 1 -0.000014569 -0.000021172 0.000046868 10 1 0.000034241 0.000012057 0.000014059 11 6 -0.000013708 -0.000170244 -0.000099698 12 1 0.000003459 0.000039067 0.000019696 13 1 0.000002354 0.000053318 -0.000058519 14 6 0.000026729 0.000021250 0.000034389 15 1 0.000001436 0.000009086 0.000026196 16 1 -0.000008834 -0.000030783 0.000025865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257964 RMS 0.000080377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214765 RMS 0.000040209 Search for a local minimum. Step number 8 out of a maximum of 99 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 2 3 4 5 6 7 8 DE= -2.38D-06 DEPred=-1.64D-06 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 4.26D-02 DXNew= 1.4270D+00 1.2774D-01 Trust test= 1.46D+00 RLast= 4.26D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00050 0.00588 0.01130 0.01483 0.01892 Eigenvalues --- 0.02858 0.03102 0.03552 0.04357 0.04733 Eigenvalues --- 0.05025 0.05668 0.05791 0.08009 0.08689 Eigenvalues --- 0.08897 0.09070 0.09446 0.09925 0.12054 Eigenvalues --- 0.12541 0.15981 0.16018 0.19500 0.20912 Eigenvalues --- 0.21482 0.26995 0.27977 0.28630 0.29655 Eigenvalues --- 0.31777 0.32320 0.32652 0.32894 0.32903 Eigenvalues --- 0.33057 0.33555 0.34228 0.35035 0.36114 Eigenvalues --- 0.38490 0.59490 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.72009287D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.03795 -0.84829 -0.27257 0.07299 0.00992 Iteration 1 RMS(Cart)= 0.00885712 RMS(Int)= 0.00004524 Iteration 2 RMS(Cart)= 0.00005386 RMS(Int)= 0.00001483 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09932 -0.00021 -0.00054 -0.00021 -0.00075 2.09856 R2 2.08919 0.00016 0.00055 0.00022 0.00077 2.08995 R3 2.83570 -0.00014 -0.00010 -0.00017 -0.00027 2.83543 R4 2.90784 0.00008 -0.00047 -0.00009 -0.00056 2.90728 R5 2.04887 0.00000 -0.00008 0.00009 0.00001 2.04888 R6 2.52758 -0.00001 -0.00021 -0.00001 -0.00021 2.52736 R7 2.05000 -0.00002 0.00056 0.00006 0.00062 2.05062 R8 2.83487 -0.00003 -0.00012 -0.00020 -0.00033 2.83454 R9 2.09994 0.00005 -0.00008 0.00006 -0.00001 2.09993 R10 2.09095 -0.00004 0.00041 0.00004 0.00045 2.09141 R11 2.91185 0.00001 -0.00008 0.00002 -0.00007 2.91178 R12 2.09366 -0.00002 0.00024 -0.00005 0.00019 2.09385 R13 2.08955 -0.00007 0.00032 -0.00005 0.00027 2.08982 R14 2.91099 -0.00001 -0.00001 -0.00023 -0.00025 2.91074 R15 2.09006 0.00001 0.00008 0.00004 0.00012 2.09018 R16 2.09291 -0.00001 0.00008 -0.00001 0.00007 2.09297 A1 1.85124 0.00002 -0.00022 0.00018 -0.00004 1.85120 A2 1.90220 -0.00006 0.00071 0.00013 0.00084 1.90304 A3 1.91432 0.00004 -0.00011 0.00045 0.00034 1.91467 A4 1.93995 0.00005 -0.00049 0.00011 -0.00037 1.93958 A5 1.91622 -0.00007 -0.00004 -0.00023 -0.00027 1.91595 A6 1.93781 0.00002 0.00015 -0.00059 -0.00046 1.93735 A7 2.04178 -0.00005 -0.00042 -0.00010 -0.00051 2.04127 A8 2.08906 0.00004 0.00072 0.00013 0.00083 2.08989 A9 2.15235 0.00001 -0.00030 -0.00004 -0.00033 2.15202 A10 2.14981 0.00002 -0.00062 -0.00022 -0.00082 2.14899 A11 2.09706 -0.00004 0.00145 0.00061 0.00203 2.09909 A12 2.03624 0.00002 -0.00085 -0.00040 -0.00124 2.03501 A13 1.89018 0.00000 -0.00061 -0.00038 -0.00098 1.88919 A14 1.93529 -0.00001 -0.00065 -0.00045 -0.00108 1.93421 A15 1.96718 0.00002 0.00191 0.00126 0.00311 1.97029 A16 1.84876 0.00000 -0.00016 -0.00013 -0.00030 1.84847 A17 1.90848 -0.00002 0.00032 -0.00017 0.00016 1.90864 A18 1.90994 0.00000 -0.00091 -0.00022 -0.00110 1.90883 A19 1.89325 0.00000 0.00010 -0.00004 0.00008 1.89332 A20 1.90619 0.00001 0.00053 0.00022 0.00076 1.90695 A21 1.99643 -0.00005 0.00031 -0.00043 -0.00016 1.99627 A22 1.84978 -0.00001 -0.00038 0.00006 -0.00033 1.84946 A23 1.89891 0.00004 0.00018 0.00010 0.00029 1.89920 A24 1.91349 0.00002 -0.00079 0.00012 -0.00065 1.91284 A25 2.00782 0.00001 0.00112 0.00052 0.00156 2.00938 A26 1.89814 -0.00001 -0.00047 -0.00018 -0.00063 1.89751 A27 1.89575 0.00000 0.00023 0.00002 0.00027 1.89602 A28 1.91266 0.00000 -0.00013 -0.00018 -0.00029 1.91237 A29 1.89473 -0.00001 -0.00066 -0.00014 -0.00078 1.89395 A30 1.84803 0.00000 -0.00018 -0.00008 -0.00028 1.84776 D1 1.76839 -0.00001 -0.00307 0.00008 -0.00299 1.76540 D2 -1.37683 -0.00001 -0.00273 -0.00093 -0.00366 -1.38049 D3 -0.26579 -0.00002 -0.00295 -0.00028 -0.00323 -0.26902 D4 2.87217 -0.00002 -0.00261 -0.00129 -0.00390 2.86827 D5 -2.40429 0.00002 -0.00265 0.00035 -0.00230 -2.40659 D6 0.73368 0.00002 -0.00231 -0.00066 -0.00297 0.73070 D7 -2.83371 -0.00002 -0.00037 -0.00509 -0.00546 -2.83917 D8 -0.82513 -0.00003 -0.00048 -0.00492 -0.00540 -0.83053 D9 1.32651 -0.00004 -0.00088 -0.00490 -0.00577 1.32074 D10 -0.80605 -0.00002 -0.00072 -0.00474 -0.00546 -0.81152 D11 1.20253 -0.00003 -0.00083 -0.00457 -0.00540 1.19713 D12 -2.92901 -0.00003 -0.00124 -0.00455 -0.00578 -2.93479 D13 1.34612 0.00001 -0.00127 -0.00516 -0.00643 1.33969 D14 -2.92848 0.00000 -0.00139 -0.00500 -0.00637 -2.93485 D15 -0.77683 -0.00001 -0.00179 -0.00497 -0.00675 -0.78358 D16 -3.13723 0.00000 -0.00262 0.00053 -0.00209 -3.13933 D17 0.01747 -0.00001 -0.00068 0.00124 0.00057 0.01804 D18 0.00049 0.00000 -0.00226 -0.00054 -0.00281 -0.00232 D19 -3.12799 0.00000 -0.00032 0.00017 -0.00015 -3.12814 D20 1.41849 -0.00001 0.00848 0.00358 0.01206 1.43055 D21 -2.84329 -0.00001 0.00756 0.00296 0.01053 -2.83275 D22 -0.69528 0.00000 0.00728 0.00325 0.01055 -0.68473 D23 -1.71082 -0.00001 0.01030 0.00425 0.01455 -1.69627 D24 0.31059 -0.00001 0.00939 0.00363 0.01302 0.32361 D25 2.45859 0.00000 0.00911 0.00392 0.01304 2.47163 D26 0.57565 -0.00001 -0.01091 -0.00866 -0.01957 0.55608 D27 2.72809 -0.00001 -0.01065 -0.00867 -0.01933 2.70877 D28 -1.55151 -0.00002 -0.01099 -0.00885 -0.01984 -1.57135 D29 -1.52766 -0.00002 -0.01160 -0.00888 -0.02047 -1.54813 D30 0.62478 -0.00001 -0.01134 -0.00889 -0.02023 0.60455 D31 2.62837 -0.00002 -0.01168 -0.00907 -0.02074 2.60762 D32 2.73773 -0.00001 -0.01107 -0.00851 -0.01959 2.71814 D33 -1.39301 0.00000 -0.01081 -0.00853 -0.01935 -1.41236 D34 0.61057 -0.00001 -0.01116 -0.00871 -0.01986 0.59071 D35 0.13787 0.00001 0.00825 0.00936 0.01762 0.15549 D36 -2.00683 0.00001 0.00816 0.00937 0.01754 -1.98929 D37 2.26558 0.00002 0.00881 0.00964 0.01845 2.28403 D38 -1.98197 0.00002 0.00778 0.00963 0.01741 -1.96456 D39 2.15651 0.00002 0.00769 0.00963 0.01734 2.17385 D40 0.14574 0.00002 0.00834 0.00990 0.01825 0.16399 D41 2.28558 0.00000 0.00856 0.00944 0.01800 2.30357 D42 0.14088 0.00000 0.00847 0.00944 0.01792 0.15880 D43 -1.86990 0.00000 0.00913 0.00971 0.01883 -1.85107 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.033901 0.001800 NO RMS Displacement 0.008854 0.001200 NO Predicted change in Energy=-2.350224D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.341190 0.137768 0.093863 2 1 0 -1.389321 0.078183 1.201732 3 1 0 -0.266368 0.172631 -0.164362 4 6 0 -2.047235 1.381314 -0.360488 5 1 0 -1.426571 2.229837 -0.625662 6 6 0 -3.382913 1.399463 -0.426318 7 1 0 -3.949039 2.267228 -0.748830 8 6 0 -4.176125 0.190916 -0.026126 9 1 0 -4.278626 0.192842 1.080368 10 1 0 -5.206463 0.246369 -0.426339 11 6 0 -1.983924 -1.117277 -0.521467 12 1 0 -1.656688 -1.197868 -1.576988 13 1 0 -1.590238 -2.016104 -0.011464 14 6 0 -3.523501 -1.130319 -0.476274 15 1 0 -3.867694 -1.941912 0.191746 16 1 0 -3.902810 -1.386803 -1.484747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110513 0.000000 3 H 1.105956 1.770919 0.000000 4 C 1.500447 2.138114 2.161219 0.000000 5 H 2.213992 2.823184 2.406443 1.084221 0.000000 6 C 2.455829 2.893222 3.359552 1.337422 2.134604 7 H 3.470679 3.892141 4.276799 2.133662 2.525750 8 C 2.837971 3.047395 3.912243 2.461913 3.475153 9 H 3.099154 2.894125 4.200950 2.909920 3.897962 10 H 3.901633 4.153248 4.947586 3.357551 4.273343 11 C 1.538466 2.179929 2.177472 2.504571 3.394801 12 H 2.162223 3.069377 2.409724 2.878294 3.564708 13 H 2.170780 2.428632 2.562532 3.445738 4.293256 14 C 2.587583 2.971684 3.521915 2.915659 3.963595 15 H 3.273816 3.353086 4.191378 3.829211 4.902115 16 H 3.373162 3.959921 4.171206 3.517042 4.466528 6 7 8 9 10 6 C 0.000000 7 H 1.085141 0.000000 8 C 1.499975 2.210190 0.000000 9 H 2.127990 2.785260 1.111233 0.000000 10 H 2.157535 2.401871 1.106725 1.770286 0.000000 11 C 2.881007 3.920236 2.600476 3.089975 3.500476 12 H 3.324158 4.236463 3.268251 3.983740 4.001339 13 H 3.879676 4.945158 3.399701 3.646776 4.285788 14 C 2.534178 3.434924 1.540849 2.178097 2.174885 15 H 3.432463 4.313718 2.166000 2.348551 2.638732 16 H 3.025531 3.727688 2.165981 3.035841 2.342432 11 12 13 14 15 11 C 0.000000 12 H 1.108018 0.000000 13 H 1.105885 1.767708 0.000000 14 C 1.540295 2.168209 2.176733 0.000000 15 H 2.176530 2.927553 2.287706 1.106075 0.000000 16 H 2.163948 2.255941 2.813284 1.107554 1.766354 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.411579 -0.100925 0.331759 2 1 0 1.392609 -0.115326 1.442016 3 1 0 2.473993 -0.204396 0.042434 4 6 0 0.844039 1.201618 -0.150547 5 1 0 1.552263 1.959678 -0.465663 6 6 0 -0.481435 1.377598 -0.179671 7 1 0 -0.950527 2.295154 -0.519631 8 6 0 -1.399320 0.287793 0.289088 9 1 0 -1.464978 0.340897 1.397108 10 1 0 -2.428175 0.452388 -0.084018 11 6 0 0.604610 -1.290617 -0.216248 12 1 0 0.885589 -1.446946 -1.276585 13 1 0 0.904955 -2.211707 0.317014 14 6 0 -0.923322 -1.117212 -0.127566 15 1 0 -1.339744 -1.857650 0.580775 16 1 0 -1.362892 -1.361611 -1.114341 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6178261 4.5894011 2.5746581 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4357950256 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\TS_finalopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000122 0.000069 0.003067 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.180178673565E-02 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 0.9999 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 0.000072036 0.000126177 0.000095027 2 1 -0.000076052 0.000105271 -0.000051179 3 1 0.000013150 -0.000073070 0.000013817 4 6 0.000027522 -0.000156075 0.000048316 5 1 0.000029367 0.000036413 0.000036731 6 6 -0.000121635 0.000163864 0.000023923 7 1 0.000067889 -0.000109997 -0.000060259 8 6 -0.000079676 0.000059574 -0.000138292 9 1 0.000004952 -0.000056380 0.000071321 10 1 0.000060709 0.000035218 0.000059781 11 6 -0.000029348 -0.000275426 -0.000148959 12 1 -0.000020489 0.000073946 0.000040463 13 1 0.000020821 0.000117946 -0.000070589 14 6 0.000048890 -0.000027581 0.000010887 15 1 0.000013414 0.000003858 0.000031826 16 1 -0.000031551 -0.000023739 0.000037183 ------------------------------------------------------------------- Cartesian Forces: Max 0.000275426 RMS 0.000082647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121004 RMS 0.000038599 Search for a local minimum. Step number 9 out of a maximum of 99 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 2 3 4 5 6 7 8 9 DE= -3.85D-06 DEPred=-2.35D-06 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 8.83D-02 DXNew= 1.4270D+00 2.6480D-01 Trust test= 1.64D+00 RLast= 8.83D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00013 0.00660 0.01170 0.01500 0.02124 Eigenvalues --- 0.02935 0.03348 0.03564 0.04334 0.04744 Eigenvalues --- 0.05036 0.05665 0.05817 0.08123 0.08707 Eigenvalues --- 0.08884 0.09476 0.09632 0.09844 0.11819 Eigenvalues --- 0.12515 0.15981 0.16054 0.19455 0.20688 Eigenvalues --- 0.21483 0.26489 0.27874 0.28586 0.29981 Eigenvalues --- 0.31252 0.32375 0.32835 0.32898 0.32952 Eigenvalues --- 0.33099 0.34002 0.34374 0.34986 0.37976 Eigenvalues --- 0.40013 0.60200 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.83877685D-07. DidBck=T Rises=F RFO-DIIS coefs: -0.92810 5.40939 -3.06966 -0.73512 0.32350 Iteration 1 RMS(Cart)= 0.00513043 RMS(Int)= 0.00003412 Iteration 2 RMS(Cart)= 0.00001816 RMS(Int)= 0.00003087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09856 -0.00005 -0.00018 -0.00102 -0.00120 2.09737 R2 2.08995 0.00001 0.00030 0.00088 0.00118 2.09114 R3 2.83543 -0.00009 -0.00037 -0.00011 -0.00046 2.83497 R4 2.90728 0.00011 -0.00037 -0.00004 -0.00038 2.90690 R5 2.04888 0.00004 -0.00016 0.00010 -0.00006 2.04882 R6 2.52736 0.00004 -0.00015 -0.00010 -0.00024 2.52712 R7 2.05062 -0.00011 0.00054 0.00010 0.00064 2.05126 R8 2.83454 0.00001 0.00041 -0.00086 -0.00045 2.83409 R9 2.09993 0.00007 -0.00015 0.00010 -0.00005 2.09988 R10 2.09141 -0.00008 0.00045 -0.00009 0.00036 2.09177 R11 2.91178 0.00006 0.00011 -0.00042 -0.00034 2.91144 R12 2.09385 -0.00005 0.00038 -0.00020 0.00018 2.09403 R13 2.08982 -0.00012 0.00044 -0.00018 0.00026 2.09008 R14 2.91074 0.00000 0.00061 -0.00087 -0.00027 2.91047 R15 2.09018 0.00001 0.00009 -0.00003 0.00006 2.09024 R16 2.09297 -0.00002 0.00014 -0.00011 0.00003 2.09301 A1 1.85120 0.00002 -0.00056 0.00046 -0.00009 1.85111 A2 1.90304 -0.00007 0.00003 0.00050 0.00052 1.90356 A3 1.91467 0.00006 -0.00078 0.00091 0.00013 1.91479 A4 1.93958 0.00004 -0.00046 0.00026 -0.00019 1.93939 A5 1.91595 -0.00005 0.00019 -0.00097 -0.00078 1.91518 A6 1.93735 0.00001 0.00147 -0.00106 0.00040 1.93775 A7 2.04127 -0.00003 -0.00036 -0.00031 -0.00065 2.04061 A8 2.08989 0.00004 0.00069 0.00024 0.00089 2.09078 A9 2.15202 -0.00001 -0.00032 0.00006 -0.00024 2.15178 A10 2.14899 0.00001 -0.00037 -0.00017 -0.00052 2.14847 A11 2.09909 -0.00005 0.00062 0.00081 0.00136 2.10045 A12 2.03501 0.00004 -0.00024 -0.00066 -0.00087 2.03413 A13 1.88919 0.00002 -0.00004 -0.00056 -0.00057 1.88862 A14 1.93421 -0.00001 0.00002 -0.00082 -0.00075 1.93346 A15 1.97029 0.00001 0.00010 0.00200 0.00197 1.97226 A16 1.84847 0.00000 0.00000 -0.00015 -0.00017 1.84830 A17 1.90864 -0.00003 0.00057 -0.00013 0.00046 1.90910 A18 1.90883 0.00002 -0.00063 -0.00047 -0.00104 1.90779 A19 1.89332 -0.00001 0.00013 -0.00009 0.00007 1.89339 A20 1.90695 -0.00002 0.00005 0.00062 0.00069 1.90764 A21 1.99627 -0.00004 0.00116 -0.00086 0.00021 1.99648 A22 1.84946 0.00000 -0.00054 0.00006 -0.00049 1.84896 A23 1.89920 0.00005 0.00011 0.00007 0.00020 1.89940 A24 1.91284 0.00003 -0.00103 0.00027 -0.00072 1.91212 A25 2.00938 0.00001 0.00050 0.00087 0.00122 2.01061 A26 1.89751 0.00000 -0.00021 -0.00037 -0.00053 1.89699 A27 1.89602 -0.00002 0.00014 0.00009 0.00028 1.89630 A28 1.91237 -0.00001 0.00010 -0.00024 -0.00009 1.91228 A29 1.89395 0.00002 -0.00049 -0.00031 -0.00076 1.89319 A30 1.84776 0.00000 -0.00009 -0.00011 -0.00023 1.84753 D1 1.76540 -0.00002 -0.00427 0.00123 -0.00304 1.76236 D2 -1.38049 -0.00001 -0.00122 -0.00245 -0.00367 -1.38416 D3 -0.26902 -0.00002 -0.00335 0.00021 -0.00314 -0.27216 D4 2.86827 -0.00001 -0.00029 -0.00347 -0.00376 2.86451 D5 -2.40659 0.00001 -0.00430 0.00202 -0.00229 -2.40888 D6 0.73070 0.00002 -0.00124 -0.00166 -0.00291 0.72779 D7 -2.83917 -0.00005 0.00849 -0.00804 0.00045 -2.83872 D8 -0.83053 -0.00006 0.00795 -0.00768 0.00027 -0.83026 D9 1.32074 -0.00007 0.00747 -0.00748 0.00000 1.32074 D10 -0.81152 -0.00002 0.00748 -0.00751 -0.00004 -0.81156 D11 1.19713 -0.00004 0.00693 -0.00716 -0.00022 1.19691 D12 -2.93479 -0.00004 0.00646 -0.00695 -0.00049 -2.93528 D13 1.33969 0.00000 0.00802 -0.00858 -0.00055 1.33914 D14 -2.93485 -0.00002 0.00748 -0.00822 -0.00073 -2.93558 D15 -0.78358 -0.00002 0.00700 -0.00802 -0.00099 -0.78458 D16 -3.13933 0.00002 -0.00426 0.00134 -0.00291 3.14095 D17 0.01804 0.00000 -0.00352 0.00294 -0.00058 0.01746 D18 -0.00232 0.00003 -0.00100 -0.00258 -0.00358 -0.00590 D19 -3.12814 0.00002 -0.00026 -0.00099 -0.00125 -3.12939 D20 1.43055 -0.00004 0.00380 0.00525 0.00904 1.43960 D21 -2.83275 -0.00004 0.00377 0.00429 0.00810 -2.82465 D22 -0.68473 -0.00001 0.00305 0.00452 0.00760 -0.67714 D23 -1.69627 -0.00005 0.00450 0.00674 0.01122 -1.68504 D24 0.32361 -0.00005 0.00448 0.00579 0.01028 0.33389 D25 2.47163 -0.00002 0.00375 0.00601 0.00978 2.48141 D26 0.55608 -0.00001 0.00280 -0.01381 -0.01101 0.54507 D27 2.70877 -0.00001 0.00313 -0.01380 -0.01068 2.69809 D28 -1.57135 -0.00002 0.00299 -0.01408 -0.01108 -1.58242 D29 -1.54813 -0.00001 0.00241 -0.01432 -0.01190 -1.56004 D30 0.60455 -0.00002 0.00274 -0.01431 -0.01157 0.59298 D31 2.60762 -0.00003 0.00260 -0.01459 -0.01197 2.59565 D32 2.71814 0.00000 0.00244 -0.01381 -0.01138 2.70676 D33 -1.41236 0.00000 0.00277 -0.01379 -0.01104 -1.42340 D34 0.59071 -0.00002 0.00263 -0.01407 -0.01144 0.57927 D35 0.15549 0.00002 -0.00753 0.01537 0.00785 0.16333 D36 -1.98929 0.00002 -0.00770 0.01542 0.00773 -1.98156 D37 2.28403 0.00002 -0.00737 0.01585 0.00847 2.29250 D38 -1.96456 0.00003 -0.00857 0.01602 0.00747 -1.95709 D39 2.17385 0.00003 -0.00874 0.01607 0.00735 2.18120 D40 0.16399 0.00003 -0.00841 0.01651 0.00809 0.17208 D41 2.30357 -0.00002 -0.00742 0.01576 0.00834 2.31192 D42 0.15880 -0.00002 -0.00759 0.01581 0.00823 0.16703 D43 -1.85107 -0.00002 -0.00727 0.01625 0.00897 -1.84210 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.022054 0.001800 NO RMS Displacement 0.005129 0.001200 NO Predicted change in Energy=-3.528701D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340123 0.137430 0.092900 2 1 0 -1.384908 0.076177 1.200183 3 1 0 -0.265442 0.172367 -0.168558 4 6 0 -2.046861 1.381518 -0.358068 5 1 0 -1.426178 2.230663 -0.621073 6 6 0 -3.382373 1.399966 -0.424609 7 1 0 -3.948054 2.270099 -0.742628 8 6 0 -4.177483 0.191278 -0.029544 9 1 0 -4.288867 0.195047 1.076061 10 1 0 -5.204805 0.246320 -0.438010 11 6 0 -1.983826 -1.116829 -0.522519 12 1 0 -1.659255 -1.195842 -1.579083 13 1 0 -1.588725 -2.016790 -0.015318 14 6 0 -3.523117 -1.131138 -0.473024 15 1 0 -3.864561 -1.939035 0.200912 16 1 0 -3.904129 -1.394962 -1.478978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109879 0.000000 3 H 1.106581 1.770850 0.000000 4 C 1.500202 2.137813 2.161346 0.000000 5 H 2.213321 2.821433 2.405964 1.084190 0.000000 6 C 2.456135 2.895208 3.359736 1.337296 2.134328 7 H 3.470978 3.893266 4.276876 2.133540 2.525112 8 C 2.840511 3.053514 3.914556 2.462549 3.475440 9 H 3.108860 2.909040 4.211596 2.913937 3.901152 10 H 3.902497 4.159836 4.947260 3.356735 4.271903 11 C 1.538266 2.179374 2.177192 2.504547 3.395054 12 H 2.162172 3.068814 2.409210 2.878176 3.565536 13 H 2.171216 2.428888 2.562610 3.446138 4.293509 14 C 2.587469 2.971392 3.521971 2.916503 3.964944 15 H 3.270498 3.347880 4.189056 3.826560 4.899771 16 H 3.375374 3.960887 4.172980 3.523453 4.474527 6 7 8 9 10 6 C 0.000000 7 H 1.085478 0.000000 8 C 1.499734 2.209666 0.000000 9 H 2.127339 2.780220 1.111208 0.000000 10 H 2.156927 2.401644 1.106916 1.770305 0.000000 11 C 2.880933 3.921469 2.601211 3.096723 3.498574 12 H 3.322674 4.236862 3.265983 3.987383 3.994096 13 H 3.880582 4.947002 3.402563 3.657062 4.286767 14 C 2.535476 3.438265 1.540666 2.178257 2.174095 15 H 3.431138 4.314399 2.165470 2.345256 2.642016 16 H 3.032415 3.738557 2.166041 3.033871 2.338627 11 12 13 14 15 11 C 0.000000 12 H 1.108114 0.000000 13 H 1.106023 1.767566 0.000000 14 C 1.540153 2.168302 2.176177 0.000000 15 H 2.176359 2.929862 2.287407 1.106106 0.000000 16 H 2.163268 2.255910 2.808926 1.107571 1.766242 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412686 -0.097733 0.330628 2 1 0 1.396851 -0.113787 1.440278 3 1 0 2.475126 -0.198654 0.038126 4 6 0 0.841332 1.203905 -0.148851 5 1 0 1.547794 1.964320 -0.462135 6 6 0 -0.484407 1.376761 -0.178785 7 1 0 -0.954960 2.295440 -0.514749 8 6 0 -1.401595 0.284727 0.285360 9 1 0 -1.476029 0.340968 1.392645 10 1 0 -2.428181 0.445500 -0.096133 11 6 0 0.607869 -1.288806 -0.216981 12 1 0 0.886757 -1.443022 -1.278280 13 1 0 0.911728 -2.210300 0.313874 14 6 0 -0.920224 -1.120379 -0.124046 15 1 0 -1.331422 -1.858018 0.590289 16 1 0 -1.361626 -1.373298 -1.107870 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174941 4.5889559 2.5724124 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4251503963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\TS_finalopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000130 0.000049 -0.001253 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.180022628521E-02 A.U. after 9 cycles NFock= 8 Conv=0.92D-08 -V/T= 0.9999 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 0.000418216 -0.000030902 -0.000180783 2 1 -0.000103623 0.000121737 0.000240621 3 1 -0.000222542 -0.000043762 0.000091679 4 6 0.000088232 -0.000123679 -0.000039753 5 1 0.000038465 0.000114798 0.000071389 6 6 -0.000221568 0.000357544 0.000040634 7 1 0.000142264 -0.000223249 -0.000120746 8 6 -0.000227584 0.000086683 -0.000154393 9 1 0.000023026 -0.000097748 0.000097147 10 1 0.000063966 0.000068460 0.000104995 11 6 -0.000030289 -0.000382471 -0.000204298 12 1 -0.000049451 0.000109201 0.000063199 13 1 0.000055433 0.000192364 -0.000067034 14 6 0.000068296 -0.000115716 -0.000015466 15 1 0.000030695 -0.000020632 0.000040081 16 1 -0.000073536 -0.000012627 0.000032729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000418216 RMS 0.000148727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000239170 RMS 0.000070695 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= 1.56D-06 DEPred=-3.53D-06 R=-4.42D-01 Trust test=-4.42D-01 RLast= 4.88D-02 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00287 0.01044 0.01480 0.01824 Eigenvalues --- 0.02819 0.03070 0.03545 0.04377 0.04723 Eigenvalues --- 0.05025 0.05659 0.05755 0.08017 0.08713 Eigenvalues --- 0.08753 0.09273 0.09512 0.09708 0.11563 Eigenvalues --- 0.12508 0.15982 0.16023 0.19461 0.20500 Eigenvalues --- 0.21505 0.26472 0.27855 0.28565 0.29995 Eigenvalues --- 0.31385 0.32229 0.32562 0.32895 0.32937 Eigenvalues --- 0.33035 0.33192 0.34262 0.34962 0.35437 Eigenvalues --- 0.39067 0.59908 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.60194648D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.40512 -3.16809 0.00000 1.90999 -0.14702 Iteration 1 RMS(Cart)= 0.00532606 RMS(Int)= 0.00007009 Iteration 2 RMS(Cart)= 0.00001945 RMS(Int)= 0.00006831 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09737 0.00024 0.00022 -0.00184 -0.00162 2.09575 R2 2.09114 -0.00024 -0.00038 0.00126 0.00088 2.09202 R3 2.83497 0.00003 -0.00017 0.00094 0.00071 2.83569 R4 2.90690 0.00015 0.00093 0.00018 0.00106 2.90796 R5 2.04882 0.00009 -0.00009 -0.00009 -0.00018 2.04864 R6 2.52712 0.00013 0.00014 -0.00004 0.00006 2.52719 R7 2.05126 -0.00022 -0.00097 0.00057 -0.00039 2.05086 R8 2.83409 0.00012 -0.00008 0.00100 0.00094 2.83502 R9 2.09988 0.00009 0.00000 0.00043 0.00043 2.10031 R10 2.09177 -0.00009 -0.00092 0.00051 -0.00040 2.09137 R11 2.91144 0.00018 -0.00057 0.00131 0.00082 2.91226 R12 2.09403 -0.00008 -0.00040 0.00030 -0.00010 2.09393 R13 2.09008 -0.00017 -0.00056 -0.00009 -0.00065 2.08943 R14 2.91047 0.00007 -0.00014 0.00033 0.00023 2.91070 R15 2.09024 0.00003 -0.00033 0.00038 0.00005 2.09029 R16 2.09301 0.00000 -0.00022 0.00013 -0.00009 2.09292 A1 1.85111 0.00001 0.00025 0.00057 0.00083 1.85193 A2 1.90356 -0.00007 -0.00153 0.00178 0.00027 1.90383 A3 1.91479 0.00007 -0.00058 0.00077 0.00018 1.91498 A4 1.93939 0.00001 0.00116 0.00025 0.00137 1.94076 A5 1.91518 -0.00001 -0.00050 0.00019 -0.00032 1.91485 A6 1.93775 -0.00001 0.00112 -0.00334 -0.00218 1.93557 A7 2.04061 -0.00001 0.00061 -0.00053 0.00004 2.04066 A8 2.09078 0.00004 -0.00125 0.00060 -0.00058 2.09020 A9 2.15178 -0.00003 0.00064 -0.00008 0.00053 2.15231 A10 2.14847 0.00000 0.00164 -0.00152 0.00006 2.14852 A11 2.10045 -0.00004 -0.00381 0.00302 -0.00064 2.09981 A12 2.03413 0.00005 0.00220 -0.00154 0.00059 2.03473 A13 1.88862 0.00004 0.00187 -0.00193 -0.00014 1.88848 A14 1.93346 -0.00001 0.00183 -0.00099 0.00075 1.93421 A15 1.97226 -0.00001 -0.00555 0.00563 0.00038 1.97263 A16 1.84830 -0.00001 0.00059 -0.00110 -0.00048 1.84782 A17 1.90910 -0.00006 -0.00009 -0.00126 -0.00140 1.90770 A18 1.90779 0.00005 0.00171 -0.00081 0.00078 1.90857 A19 1.89339 -0.00002 -0.00014 -0.00009 -0.00030 1.89310 A20 1.90764 -0.00008 -0.00104 0.00110 0.00002 1.90766 A21 1.99648 -0.00002 0.00016 -0.00195 -0.00160 1.99488 A22 1.84896 0.00002 0.00044 -0.00004 0.00043 1.84940 A23 1.89940 0.00004 -0.00043 0.00144 0.00098 1.90038 A24 1.91212 0.00006 0.00102 -0.00033 0.00061 1.91272 A25 2.01061 0.00001 -0.00267 0.00180 -0.00054 2.01006 A26 1.89699 0.00002 0.00088 -0.00093 -0.00017 1.89681 A27 1.89630 -0.00004 -0.00029 0.00066 0.00029 1.89659 A28 1.91228 -0.00003 0.00057 -0.00015 0.00032 1.91260 A29 1.89319 0.00005 0.00125 -0.00084 0.00032 1.89351 A30 1.84753 0.00000 0.00050 -0.00074 -0.00018 1.84735 D1 1.76236 -0.00004 0.00472 0.00027 0.00498 1.76734 D2 -1.38416 -0.00001 0.00555 -0.00165 0.00391 -1.38025 D3 -0.27216 -0.00002 0.00467 -0.00165 0.00302 -0.26914 D4 2.86451 0.00001 0.00550 -0.00357 0.00194 2.86645 D5 -2.40888 0.00000 0.00371 0.00028 0.00400 -2.40487 D6 0.72779 0.00002 0.00454 -0.00164 0.00293 0.73072 D7 -2.83872 -0.00007 0.01123 -0.02270 -0.01145 -2.85017 D8 -0.83026 -0.00010 0.01113 -0.02221 -0.01109 -0.84135 D9 1.32074 -0.00009 0.01178 -0.02318 -0.01142 1.30932 D10 -0.81156 -0.00002 0.01091 -0.02145 -0.01053 -0.82209 D11 1.19691 -0.00005 0.01080 -0.02096 -0.01017 1.18674 D12 -2.93528 -0.00004 0.01145 -0.02194 -0.01051 -2.94578 D13 1.33914 -0.00002 0.01280 -0.02328 -0.01050 1.32864 D14 -2.93558 -0.00005 0.01270 -0.02279 -0.01014 -2.94572 D15 -0.78458 -0.00004 0.01334 -0.02377 -0.01048 -0.79505 D16 3.14095 0.00004 0.00208 0.00111 0.00316 -3.13907 D17 0.01746 0.00001 -0.00093 0.00382 0.00289 0.02035 D18 -0.00590 0.00007 0.00297 -0.00094 0.00201 -0.00388 D19 -3.12939 0.00004 -0.00004 0.00177 0.00174 -3.12765 D20 1.43960 -0.00007 -0.02102 0.01749 -0.00353 1.43606 D21 -2.82465 -0.00007 -0.01821 0.01450 -0.00377 -2.82843 D22 -0.67714 -0.00002 -0.01865 0.01680 -0.00191 -0.67905 D23 -1.68504 -0.00009 -0.02384 0.02003 -0.00379 -1.68883 D24 0.33389 -0.00009 -0.02103 0.01704 -0.00403 0.32987 D25 2.48141 -0.00004 -0.02147 0.01934 -0.00216 2.47925 D26 0.54507 0.00000 0.03530 -0.04117 -0.00586 0.53921 D27 2.69809 -0.00002 0.03483 -0.04081 -0.00596 2.69213 D28 -1.58242 -0.00004 0.03573 -0.04182 -0.00611 -1.58854 D29 -1.56004 -0.00001 0.03662 -0.04154 -0.00495 -1.56498 D30 0.59298 -0.00002 0.03615 -0.04119 -0.00505 0.58793 D31 2.59565 -0.00004 0.03705 -0.04220 -0.00520 2.59045 D32 2.70676 0.00001 0.03502 -0.03907 -0.00403 2.70273 D33 -1.42340 -0.00001 0.03454 -0.03872 -0.00413 -1.42754 D34 0.57927 -0.00003 0.03545 -0.03973 -0.00429 0.57498 D35 0.16333 0.00003 -0.03245 0.04412 0.01164 0.17498 D36 -1.98156 0.00003 -0.03212 0.04416 0.01201 -1.96954 D37 2.29250 0.00002 -0.03371 0.04558 0.01188 2.30439 D38 -1.95709 0.00005 -0.03207 0.04448 0.01238 -1.94471 D39 2.18120 0.00004 -0.03173 0.04453 0.01275 2.19395 D40 0.17208 0.00003 -0.03333 0.04594 0.01262 0.18470 D41 2.31192 -0.00003 -0.03292 0.04391 0.01099 2.32290 D42 0.16703 -0.00004 -0.03258 0.04395 0.01136 0.17838 D43 -1.84210 -0.00005 -0.03418 0.04537 0.01123 -1.83087 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.021737 0.001800 NO RMS Displacement 0.005329 0.001200 NO Predicted change in Energy=-6.137915D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.341165 0.136717 0.095817 2 1 0 -1.392348 0.073299 1.201840 3 1 0 -0.264708 0.170488 -0.160411 4 6 0 -2.046081 1.381507 -0.357316 5 1 0 -1.424210 2.229867 -0.619664 6 6 0 -3.381451 1.400031 -0.427282 7 1 0 -3.946073 2.269045 -0.749501 8 6 0 -4.177259 0.191830 -0.030257 9 1 0 -4.287981 0.197073 1.075637 10 1 0 -5.204830 0.246327 -0.437592 11 6 0 -1.983788 -1.115446 -0.526370 12 1 0 -1.662578 -1.185845 -1.584513 13 1 0 -1.584807 -2.017551 -0.026821 14 6 0 -3.522955 -1.132218 -0.470457 15 1 0 -3.860530 -1.937237 0.208894 16 1 0 -3.907942 -1.401618 -1.473361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109021 0.000000 3 H 1.107047 1.771086 0.000000 4 C 1.500580 2.137696 2.163015 0.000000 5 H 2.213614 2.823062 2.407572 1.084096 0.000000 6 C 2.456087 2.893231 3.361114 1.337330 2.134580 7 H 3.470869 3.892370 4.278250 2.133425 2.525507 8 C 2.839430 3.047596 3.914774 2.462564 3.475669 9 H 3.106029 2.901024 4.208949 2.912449 3.899678 10 H 3.901852 4.153636 4.948473 3.357494 4.273250 11 C 1.538829 2.179363 2.177795 2.503445 3.393074 12 H 2.162403 3.069565 2.412830 2.871304 3.557365 13 H 2.171468 2.432755 2.558911 3.446099 4.291598 14 C 2.586711 2.964681 3.522691 2.917666 3.966184 15 H 3.265160 3.334683 4.184355 3.824511 4.897644 16 H 3.378926 3.957308 4.179535 3.529571 4.481675 6 7 8 9 10 6 C 0.000000 7 H 1.085269 0.000000 8 C 1.500230 2.210336 0.000000 9 H 2.127833 2.782284 1.111436 0.000000 10 H 2.157741 2.402736 1.106703 1.770000 0.000000 11 C 2.879394 3.918563 2.601233 3.098135 3.498202 12 H 3.313679 4.224673 3.261491 3.985173 3.989247 13 H 3.881774 4.946994 3.406198 3.664304 4.289340 14 C 2.536568 3.438821 1.541101 2.177771 2.174895 15 H 3.430976 4.314933 2.165742 2.342912 2.644436 16 H 3.036563 3.741550 2.166600 3.032760 2.338901 11 12 13 14 15 11 C 0.000000 12 H 1.108061 0.000000 13 H 1.105680 1.767537 0.000000 14 C 1.540274 2.169101 2.176475 0.000000 15 H 2.176721 2.934602 2.289306 1.106133 0.000000 16 H 2.163575 2.258445 2.805139 1.107523 1.766102 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.410169 -0.117106 0.333443 2 1 0 1.387639 -0.134677 1.442095 3 1 0 2.472906 -0.233263 0.045950 4 6 0 0.857935 1.192564 -0.147744 5 1 0 1.575500 1.942706 -0.460237 6 6 0 -0.465354 1.382995 -0.180826 7 1 0 -0.922928 2.306574 -0.520586 8 6 0 -1.397482 0.303748 0.285062 9 1 0 -1.470125 0.361984 1.392591 10 1 0 -2.422179 0.477829 -0.095049 11 6 0 0.590603 -1.295479 -0.221303 12 1 0 0.864976 -1.444115 -1.284518 13 1 0 0.885573 -2.224012 0.301522 14 6 0 -0.935083 -1.108995 -0.121555 15 1 0 -1.351560 -1.838804 0.597789 16 1 0 -1.384533 -1.360585 -1.102016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6183086 4.5872443 2.5735656 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4266703327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\TS_finalopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.000128 0.000021 0.006690 Ang= -0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.180696800766E-02 A.U. after 10 cycles NFock= 9 Conv=0.45D-08 -V/T= 0.9999 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 0.000378018 -0.000102688 -0.000727266 2 1 -0.000056435 0.000077292 0.000597288 3 1 -0.000522732 0.000048346 0.000141831 4 6 0.000258788 -0.000300441 -0.000021002 5 1 0.000032377 0.000128840 0.000043156 6 6 -0.000291130 0.000001498 0.000147165 7 1 0.000063684 -0.000179235 -0.000074423 8 6 0.000033009 0.000109958 -0.000111800 9 1 0.000025225 -0.000015120 0.000005666 10 1 0.000079720 0.000073851 0.000009285 11 6 -0.000055630 -0.000036063 -0.000074091 12 1 -0.000100368 0.000095173 0.000061802 13 1 0.000059563 0.000069053 -0.000023064 14 6 0.000079566 0.000020264 -0.000045209 15 1 0.000065979 0.000009130 0.000037001 16 1 -0.000049632 0.000000143 0.000033660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000727266 RMS 0.000191900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000593858 RMS 0.000101903 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= -6.74D-06 DEPred=-6.14D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.23D-02 DXNew= 7.1352D-01 1.5686D-01 Trust test= 1.10D+00 RLast= 5.23D-02 DXMaxT set to 4.24D-01 ITU= 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00003 0.00297 0.01045 0.01479 0.01818 Eigenvalues --- 0.02816 0.03077 0.03601 0.04406 0.04723 Eigenvalues --- 0.05041 0.05711 0.05759 0.07922 0.08701 Eigenvalues --- 0.08712 0.09367 0.09588 0.09866 0.11653 Eigenvalues --- 0.12504 0.16011 0.16184 0.19428 0.20465 Eigenvalues --- 0.21520 0.26738 0.27791 0.29260 0.30763 Eigenvalues --- 0.32155 0.32266 0.32729 0.32892 0.32966 Eigenvalues --- 0.33112 0.33818 0.34929 0.35300 0.39060 Eigenvalues --- 0.60074 0.73300 Eigenvalue 1 is 2.62D-05 Eigenvector: D40 D37 D43 D39 D38 1 -0.23156 -0.22888 -0.22819 -0.22521 -0.22345 D36 D42 D35 D41 D31 1 -0.22253 -0.22184 -0.22077 -0.22007 0.21279 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.65434469D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.42528 3.18534 -5.65722 0.00000 2.04659 Iteration 1 RMS(Cart)= 0.03469932 RMS(Int)= 0.00067216 Iteration 2 RMS(Cart)= 0.00084267 RMS(Int)= 0.00010299 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00010299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09575 0.00059 -0.00286 -0.00366 -0.00652 2.08923 R2 2.09202 -0.00054 0.00231 0.00264 0.00496 2.09697 R3 2.83569 -0.00022 -0.00084 0.00209 0.00131 2.83699 R4 2.90796 -0.00010 0.00096 0.00006 0.00100 2.90896 R5 2.04864 0.00011 -0.00027 0.00003 -0.00024 2.04840 R6 2.52719 0.00010 -0.00020 -0.00040 -0.00049 2.52670 R7 2.05086 -0.00015 -0.00011 0.00108 0.00097 2.05183 R8 2.83502 -0.00025 -0.00049 0.00196 0.00151 2.83654 R9 2.10031 0.00000 0.00014 0.00095 0.00109 2.10140 R10 2.09137 -0.00007 -0.00059 0.00106 0.00047 2.09183 R11 2.91226 -0.00004 -0.00088 0.00255 0.00161 2.91386 R12 2.09393 -0.00009 -0.00018 0.00053 0.00035 2.09428 R13 2.08943 -0.00005 -0.00048 -0.00040 -0.00089 2.08855 R14 2.91070 -0.00011 -0.00054 0.00029 -0.00036 2.91034 R15 2.09029 0.00000 -0.00023 0.00079 0.00055 2.09084 R16 2.09292 -0.00001 -0.00024 0.00028 0.00003 2.09295 A1 1.85193 -0.00001 0.00054 0.00140 0.00190 1.85384 A2 1.90383 -0.00003 -0.00082 0.00289 0.00211 1.90594 A3 1.91498 0.00007 -0.00024 0.00161 0.00141 1.91639 A4 1.94076 -0.00007 0.00176 0.00106 0.00289 1.94366 A5 1.91485 0.00005 -0.00238 0.00054 -0.00176 1.91309 A6 1.93557 -0.00001 0.00110 -0.00706 -0.00616 1.92941 A7 2.04066 0.00004 -0.00054 -0.00110 -0.00160 2.03905 A8 2.09020 -0.00001 -0.00005 0.00155 0.00143 2.09163 A9 2.15231 -0.00003 0.00058 -0.00047 0.00014 2.15246 A10 2.14852 0.00003 0.00100 -0.00348 -0.00244 2.14608 A11 2.09981 0.00000 -0.00225 0.00685 0.00452 2.10433 A12 2.03473 -0.00002 0.00122 -0.00346 -0.00220 2.03253 A13 1.88848 -0.00001 0.00105 -0.00418 -0.00302 1.88546 A14 1.93421 -0.00004 0.00107 -0.00240 -0.00126 1.93295 A15 1.97263 -0.00001 -0.00262 0.01256 0.00965 1.98228 A16 1.84782 0.00001 0.00012 -0.00217 -0.00209 1.84573 A17 1.90770 0.00001 0.00011 -0.00314 -0.00298 1.90472 A18 1.90857 0.00003 0.00042 -0.00168 -0.00116 1.90741 A19 1.89310 0.00000 -0.00019 -0.00008 -0.00014 1.89296 A20 1.90766 -0.00006 0.00009 0.00190 0.00213 1.90979 A21 1.99488 0.00001 -0.00022 -0.00437 -0.00504 1.98984 A22 1.84940 0.00003 -0.00024 0.00035 0.00004 1.84944 A23 1.90038 -0.00002 0.00035 0.00317 0.00363 1.90401 A24 1.91272 0.00004 0.00020 -0.00062 -0.00026 1.91246 A25 2.01006 -0.00001 -0.00109 0.00402 0.00241 2.01248 A26 1.89681 0.00004 -0.00002 -0.00198 -0.00185 1.89497 A27 1.89659 -0.00003 0.00031 0.00110 0.00157 1.89815 A28 1.91260 -0.00004 0.00066 -0.00063 0.00019 1.91278 A29 1.89351 0.00004 0.00017 -0.00167 -0.00134 1.89217 A30 1.84735 0.00001 0.00004 -0.00123 -0.00126 1.84608 D1 1.76734 -0.00006 0.00238 -0.00178 0.00064 1.76798 D2 -1.38025 -0.00004 0.00135 -0.00448 -0.00313 -1.38338 D3 -0.26914 0.00001 0.00121 -0.00587 -0.00468 -0.27382 D4 2.86645 0.00003 0.00017 -0.00857 -0.00844 2.85801 D5 -2.40487 0.00000 0.00225 -0.00235 -0.00013 -2.40500 D6 0.73072 0.00002 0.00121 -0.00505 -0.00389 0.72683 D7 -2.85017 -0.00007 0.00863 -0.04972 -0.04115 -2.89132 D8 -0.84135 -0.00006 0.00829 -0.04833 -0.04003 -0.88138 D9 1.30932 -0.00005 0.00846 -0.05080 -0.04233 1.26698 D10 -0.82209 0.00000 0.00777 -0.04679 -0.03905 -0.86114 D11 1.18674 0.00000 0.00743 -0.04540 -0.03793 1.14880 D12 -2.94578 0.00002 0.00760 -0.04787 -0.04023 -2.98602 D13 1.32864 -0.00007 0.00910 -0.04986 -0.04075 1.28789 D14 -2.94572 -0.00006 0.00876 -0.04847 -0.03964 -2.98535 D15 -0.79505 -0.00004 0.00893 -0.05093 -0.04194 -0.83699 D16 -3.13907 0.00003 -0.00132 0.00201 0.00074 -3.13833 D17 0.02035 0.00001 -0.00085 0.00861 0.00777 0.02811 D18 -0.00388 0.00006 -0.00243 -0.00087 -0.00329 -0.00717 D19 -3.12765 0.00003 -0.00196 0.00573 0.00374 -3.12391 D20 1.43606 -0.00002 -0.00923 0.03933 0.03011 1.46617 D21 -2.82843 -0.00003 -0.00786 0.03297 0.02517 -2.80326 D22 -0.67905 -0.00002 -0.00844 0.03814 0.02979 -0.64925 D23 -1.68883 -0.00004 -0.00879 0.04551 0.03670 -1.65213 D24 0.32987 -0.00006 -0.00743 0.03916 0.03176 0.36163 D25 2.47925 -0.00004 -0.00800 0.04433 0.03638 2.51563 D26 0.53921 0.00000 0.01796 -0.09165 -0.07372 0.46549 D27 2.69213 -0.00003 0.01803 -0.09117 -0.07320 2.61893 D28 -1.58854 -0.00002 0.01824 -0.09310 -0.07484 -1.66338 D29 -1.56498 0.00001 0.01823 -0.09240 -0.07413 -1.63912 D30 0.58793 -0.00002 0.01831 -0.09192 -0.07362 0.51432 D31 2.59045 -0.00001 0.01851 -0.09385 -0.07526 2.51519 D32 2.70273 -0.00002 0.01779 -0.08712 -0.06934 2.63339 D33 -1.42754 -0.00005 0.01787 -0.08664 -0.06883 -1.49636 D34 0.57498 -0.00004 0.01807 -0.08856 -0.07047 0.50452 D35 0.17498 0.00003 -0.01791 0.09696 0.07902 0.25400 D36 -1.96954 0.00002 -0.01762 0.09716 0.07956 -1.88998 D37 2.30439 0.00001 -0.01812 0.09988 0.08170 2.38609 D38 -1.94471 0.00004 -0.01778 0.09769 0.07994 -1.86477 D39 2.19395 0.00003 -0.01748 0.09789 0.08048 2.27444 D40 0.18470 0.00002 -0.01799 0.10061 0.08262 0.26732 D41 2.32290 0.00000 -0.01780 0.09584 0.07801 2.40091 D42 0.17838 -0.00001 -0.01750 0.09604 0.07855 0.25693 D43 -1.83087 -0.00002 -0.01801 0.09876 0.08069 -1.75019 Item Value Threshold Converged? Maximum Force 0.000594 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.133952 0.001800 NO RMS Displacement 0.034663 0.001200 NO Predicted change in Energy=-1.441319D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.339441 0.131302 0.100576 2 1 0 -1.398473 0.053039 1.201793 3 1 0 -0.258985 0.162946 -0.150386 4 6 0 -2.040976 1.381955 -0.343874 5 1 0 -1.415632 2.232126 -0.591140 6 6 0 -3.375197 1.402029 -0.428789 7 1 0 -3.933795 2.277082 -0.746868 8 6 0 -4.182560 0.194995 -0.048883 9 1 0 -4.332514 0.214052 1.052808 10 1 0 -5.196079 0.246045 -0.491053 11 6 0 -1.983877 -1.108367 -0.545602 12 1 0 -1.689273 -1.140604 -1.613487 13 1 0 -1.564217 -2.022068 -0.086768 14 6 0 -3.520402 -1.139785 -0.445774 15 1 0 -3.829303 -1.915884 0.279778 16 1 0 -3.927982 -1.462594 -1.423689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105572 0.000000 3 H 1.109670 1.771695 0.000000 4 C 1.501272 2.137267 2.167697 0.000000 5 H 2.213083 2.821935 2.411141 1.083968 0.000000 6 C 2.457494 2.895860 3.365058 1.337072 2.134319 7 H 3.471773 3.895061 4.281308 2.132234 2.523375 8 C 2.847757 3.055402 3.925019 2.466227 3.478482 9 H 3.141987 2.942230 4.247815 2.926750 3.909398 10 H 3.903440 4.162305 4.949531 3.356580 4.271570 11 C 1.539358 2.178290 2.178918 2.499131 3.388785 12 H 2.162900 3.071668 2.426032 2.845859 3.534881 13 H 2.173160 2.448250 2.545970 3.446849 4.286564 14 C 2.582780 2.939368 3.524373 2.925449 3.977558 15 H 3.228390 3.261243 4.153764 3.802999 4.877530 16 H 3.400652 3.948254 4.210133 3.580258 4.544887 6 7 8 9 10 6 C 0.000000 7 H 1.085783 0.000000 8 C 1.501030 2.210012 0.000000 9 H 2.126705 2.766569 1.112013 0.000000 10 H 2.157726 2.404977 1.106951 1.769258 0.000000 11 C 2.872543 3.912027 2.603784 3.133657 3.486495 12 H 3.272741 4.179651 3.232381 3.991359 3.934506 13 H 3.888581 4.953112 3.431111 3.736620 4.300953 14 C 2.546014 3.454928 1.541951 2.176728 2.174963 15 H 3.422985 4.318089 2.165322 2.321082 2.671366 16 H 3.082444 3.800434 2.168525 3.017917 2.323214 11 12 13 14 15 11 C 0.000000 12 H 1.108245 0.000000 13 H 1.105211 1.767339 0.000000 14 C 1.540085 2.171770 2.175768 0.000000 15 H 2.176910 2.960615 2.297008 1.106425 0.000000 16 H 2.162420 2.269696 2.772680 1.107540 1.765505 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.404679 -0.176288 0.337259 2 1 0 1.371754 -0.205947 1.441943 3 1 0 2.465768 -0.335894 0.054445 4 6 0 0.907485 1.158911 -0.135882 5 1 0 1.657398 1.882512 -0.434242 6 6 0 -0.406662 1.400834 -0.183325 7 1 0 -0.821536 2.346228 -0.519533 8 6 0 -1.391064 0.360908 0.266787 9 1 0 -1.497252 0.442469 1.370710 10 1 0 -2.396488 0.567095 -0.147881 11 6 0 0.539606 -1.310765 -0.240869 12 1 0 0.787281 -1.428556 -1.314643 13 1 0 0.816017 -2.266004 0.241424 14 6 0 -0.976054 -1.079156 -0.095973 15 1 0 -1.385128 -1.766885 0.668137 16 1 0 -1.465748 -1.361688 -1.048350 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6205952 4.5786481 2.5681512 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3856531602 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\TS_finalopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999810 0.000003 0.000202 0.019474 Ang= 2.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.182481326576E-02 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9999 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 0.001000486 -0.000328788 -0.002694855 2 1 -0.000015275 -0.000024188 0.002062424 3 1 -0.001843166 0.000334382 0.000431325 4 6 0.000896985 -0.000807061 -0.000048677 5 1 0.000015792 0.000261633 0.000052402 6 6 -0.000730985 -0.000516154 0.000480919 7 1 0.000040670 -0.000381707 -0.000124140 8 6 0.000317067 0.000314536 -0.000101209 9 1 0.000081844 0.000094010 -0.000172852 10 1 0.000238806 0.000179613 -0.000088295 11 6 -0.000158774 0.000502994 0.000121352 12 1 -0.000323682 0.000160002 0.000149388 13 1 0.000120750 -0.000077663 0.000051535 14 6 0.000191355 0.000154293 -0.000218843 15 1 0.000229721 0.000085266 0.000025309 16 1 -0.000061596 0.000048833 0.000074219 ------------------------------------------------------------------- Cartesian Forces: Max 0.002694855 RMS 0.000646258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002056828 RMS 0.000357959 Search for a local minimum. Step number 12 out of a maximum of 99 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 9 10 11 12 DE= -1.78D-05 DEPred=-1.44D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.56D-01 DXNew= 7.1352D-01 1.0671D+00 Trust test= 1.24D+00 RLast= 3.56D-01 DXMaxT set to 7.14D-01 ITU= 1 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00327 0.01044 0.01492 0.01833 Eigenvalues --- 0.02847 0.03090 0.03621 0.04379 0.04722 Eigenvalues --- 0.05051 0.05713 0.05788 0.07920 0.08727 Eigenvalues --- 0.08766 0.09401 0.09614 0.10062 0.11822 Eigenvalues --- 0.12522 0.16010 0.16261 0.19409 0.20523 Eigenvalues --- 0.21565 0.26785 0.27785 0.29332 0.30812 Eigenvalues --- 0.32282 0.32397 0.32801 0.32894 0.32985 Eigenvalues --- 0.33131 0.34198 0.35011 0.35327 0.39214 Eigenvalues --- 0.60303 3.80244 Eigenvalue 1 is 6.89D-06 Eigenvector: D40 D37 D39 D43 D38 1 -0.23122 -0.22792 -0.22629 -0.22543 -0.22409 D36 D35 D42 D41 D31 1 -0.22299 -0.22079 -0.22050 -0.21829 0.21273 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.32416347D-06. DidBck=T Rises=F RFO-DIIS coefs: -2.07126 8.01987 -1.93923 -2.39319 -0.61619 Iteration 1 RMS(Cart)= 0.06574788 RMS(Int)= 0.00245017 Iteration 2 RMS(Cart)= 0.00301101 RMS(Int)= 0.00057207 Iteration 3 RMS(Cart)= 0.00000206 RMS(Int)= 0.00057206 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08923 0.00206 0.00792 0.00014 0.00806 2.09729 R2 2.09697 -0.00188 -0.00684 0.00042 -0.00642 2.09055 R3 2.83699 -0.00081 -0.00204 0.00091 -0.00075 2.83624 R4 2.90896 -0.00058 0.00071 -0.00059 0.00022 2.90918 R5 2.04840 0.00020 -0.00030 0.00046 0.00016 2.04856 R6 2.52670 0.00019 0.00097 0.00011 0.00155 2.52825 R7 2.05183 -0.00029 -0.00264 0.00033 -0.00231 2.04952 R8 2.83654 -0.00106 -0.00158 0.00037 -0.00111 2.83542 R9 2.10140 -0.00018 -0.00137 0.00015 -0.00122 2.10018 R10 2.09183 -0.00018 -0.00206 0.00063 -0.00143 2.09040 R11 2.91386 -0.00034 -0.00194 -0.00008 -0.00252 2.91135 R12 2.09428 -0.00023 -0.00090 0.00017 -0.00074 2.09354 R13 2.08855 0.00013 0.00046 0.00005 0.00051 2.08905 R14 2.91034 -0.00052 0.00126 0.00026 0.00104 2.91138 R15 2.09084 -0.00011 -0.00119 0.00038 -0.00082 2.09002 R16 2.09295 -0.00006 -0.00041 0.00023 -0.00018 2.09277 A1 1.85384 -0.00006 -0.00207 0.00011 -0.00207 1.85177 A2 1.90594 0.00006 -0.00306 -0.00116 -0.00413 1.90181 A3 1.91639 0.00010 -0.00283 0.00042 -0.00229 1.91410 A4 1.94366 -0.00034 -0.00290 0.00075 -0.00180 1.94186 A5 1.91309 0.00029 0.00130 0.00038 0.00201 1.91510 A6 1.92941 -0.00006 0.00903 -0.00048 0.00775 1.93716 A7 2.03905 0.00018 0.00287 0.00021 0.00332 2.04238 A8 2.09163 -0.00012 -0.00407 -0.00015 -0.00476 2.08687 A9 2.15246 -0.00006 0.00126 -0.00003 0.00148 2.15393 A10 2.14608 0.00009 0.00572 -0.00033 0.00577 2.15185 A11 2.10433 0.00011 -0.01174 0.00043 -0.01211 2.09222 A12 2.03253 -0.00020 0.00629 -0.00014 0.00653 2.03906 A13 1.88546 -0.00008 0.00625 -0.00040 0.00645 1.89192 A14 1.93295 -0.00010 0.00465 -0.00018 0.00505 1.93800 A15 1.98228 -0.00006 -0.01994 0.00124 -0.02068 1.96161 A16 1.84573 0.00005 0.00339 -0.00011 0.00299 1.84872 A17 1.90472 0.00013 0.00372 -0.00016 0.00383 1.90855 A18 1.90741 0.00007 0.00361 -0.00048 0.00394 1.91135 A19 1.89296 0.00005 -0.00079 0.00008 0.00002 1.89299 A20 1.90979 -0.00009 -0.00392 -0.00034 -0.00366 1.90613 A21 1.98984 0.00011 0.00810 -0.00059 0.00533 1.99517 A22 1.84944 0.00008 0.00032 -0.00006 -0.00007 1.84937 A23 1.90401 -0.00020 -0.00551 0.00055 -0.00446 1.89955 A24 1.91246 0.00005 0.00123 0.00039 0.00243 1.91489 A25 2.01248 -0.00007 -0.00545 0.00020 -0.00812 2.00435 A26 1.89497 0.00012 0.00284 -0.00008 0.00372 1.89869 A27 1.89815 -0.00007 -0.00239 -0.00017 -0.00177 1.89638 A28 1.91278 -0.00010 0.00055 0.00028 0.00170 1.91448 A29 1.89217 0.00009 0.00291 -0.00011 0.00364 1.89581 A30 1.84608 0.00003 0.00213 -0.00015 0.00155 1.84763 D1 1.76798 -0.00014 0.01170 -0.00148 0.01037 1.77835 D2 -1.38338 -0.00011 0.01565 0.00113 0.01677 -1.36661 D3 -0.27382 0.00009 0.01787 -0.00135 0.01648 -0.25734 D4 2.85801 0.00012 0.02181 0.00126 0.02288 2.88089 D5 -2.40500 0.00000 0.01190 -0.00202 0.00972 -2.39528 D6 0.72683 0.00003 0.01585 0.00059 0.01612 0.74295 D7 -2.89132 -0.00013 0.06769 -0.00522 0.06224 -2.82908 D8 -0.88138 -0.00005 0.06555 -0.00542 0.06022 -0.82116 D9 1.26698 0.00001 0.06992 -0.00559 0.06438 1.33136 D10 -0.86114 0.00003 0.06432 -0.00462 0.05957 -0.80156 D11 1.14880 0.00010 0.06217 -0.00483 0.05755 1.20636 D12 -2.98602 0.00017 0.06655 -0.00499 0.06172 -2.92430 D13 1.28789 -0.00024 0.06757 -0.00373 0.06392 1.35181 D14 -2.98535 -0.00016 0.06542 -0.00394 0.06190 -2.92345 D15 -0.83699 -0.00009 0.06980 -0.00411 0.06606 -0.77093 D16 -3.13833 0.00008 0.00332 -0.00267 0.00094 -3.13739 D17 0.02811 0.00002 -0.01096 -0.00084 -0.01175 0.01636 D18 -0.00717 0.00012 0.00755 0.00012 0.00778 0.00061 D19 -3.12391 0.00006 -0.00673 0.00195 -0.00491 -3.12882 D20 1.46617 0.00003 -0.07531 0.00459 -0.07066 1.39551 D21 -2.80326 -0.00002 -0.06513 0.00413 -0.06054 -2.86379 D22 -0.64925 -0.00004 -0.07159 0.00428 -0.06674 -0.71599 D23 -1.65213 -0.00004 -0.08871 0.00631 -0.08256 -1.73469 D24 0.36163 -0.00008 -0.07853 0.00585 -0.07244 0.28919 D25 2.51563 -0.00011 -0.08499 0.00600 -0.07863 2.43700 D26 0.46549 0.00002 0.15223 -0.00745 0.14462 0.61011 D27 2.61893 -0.00007 0.15130 -0.00700 0.14397 2.76290 D28 -1.66338 0.00000 0.15405 -0.00732 0.14683 -1.51655 D29 -1.63912 0.00006 0.15476 -0.00765 0.14730 -1.49182 D30 0.51432 -0.00002 0.15383 -0.00721 0.14665 0.66097 D31 2.51519 0.00004 0.15659 -0.00752 0.14951 2.66471 D32 2.63339 -0.00010 0.14670 -0.00716 0.13941 2.77280 D33 -1.49636 -0.00019 0.14577 -0.00672 0.13876 -1.35760 D34 0.50452 -0.00012 0.14852 -0.00703 0.14162 0.64614 D35 0.25400 0.00006 -0.15061 0.00752 -0.14300 0.11100 D36 -1.88998 0.00002 -0.15084 0.00726 -0.14335 -2.03333 D37 2.38609 -0.00001 -0.15526 0.00735 -0.14812 2.23797 D38 -1.86477 0.00006 -0.15105 0.00741 -0.14335 -2.00812 D39 2.27444 0.00003 -0.15128 0.00715 -0.14371 2.13073 D40 0.26732 0.00000 -0.15570 0.00724 -0.14847 0.11885 D41 2.40091 0.00005 -0.14902 0.00695 -0.14212 2.25880 D42 0.25693 0.00001 -0.14925 0.00669 -0.14247 0.11446 D43 -1.75019 -0.00002 -0.15367 0.00678 -0.14723 -1.89742 Item Value Threshold Converged? Maximum Force 0.002057 0.000450 NO RMS Force 0.000358 0.000300 NO Maximum Displacement 0.256731 0.001800 NO RMS Displacement 0.065948 0.001200 NO Predicted change in Energy=-1.143333D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346138 0.141045 0.097021 2 1 0 -1.403490 0.090623 1.204228 3 1 0 -0.269011 0.172889 -0.153219 4 6 0 -2.050685 1.380513 -0.371970 5 1 0 -1.429821 2.224398 -0.650463 6 6 0 -3.387131 1.397645 -0.431816 7 1 0 -3.957156 2.258180 -0.764720 8 6 0 -4.169688 0.188628 -0.010858 9 1 0 -4.234741 0.181690 1.098581 10 1 0 -5.212533 0.243749 -0.375685 11 6 0 -1.984242 -1.120231 -0.512884 12 1 0 -1.640004 -1.215445 -1.561587 13 1 0 -1.601633 -2.013053 0.014906 14 6 0 -3.524736 -1.124924 -0.492654 15 1 0 -3.886559 -1.953823 0.143922 16 1 0 -3.891141 -1.345617 -1.514160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109838 0.000000 3 H 1.106272 1.771009 0.000000 4 C 1.500873 2.137072 2.163463 0.000000 5 H 2.214970 2.827290 2.409029 1.084054 0.000000 6 C 2.454458 2.884403 3.361595 1.337895 2.135975 7 H 3.470198 3.885392 4.280746 2.135224 2.530142 8 C 2.826011 3.022895 3.903306 2.457878 3.472798 9 H 3.057582 2.834685 4.158618 2.893061 3.885794 10 H 3.896538 4.126546 4.949033 3.359989 4.278713 11 C 1.539473 2.179889 2.177966 2.505592 3.393059 12 H 2.162730 3.067815 2.406365 2.884935 3.564666 13 H 2.170750 2.424706 2.565636 3.444940 4.292811 14 C 2.587795 2.976013 3.521261 2.909400 3.953673 15 H 3.293085 3.386686 4.206881 3.841142 4.911633 16 H 3.359034 3.954849 4.156663 3.481905 4.421433 6 7 8 9 10 6 C 0.000000 7 H 1.084562 0.000000 8 C 1.500441 2.212809 0.000000 9 H 2.130518 2.803705 1.111367 0.000000 10 H 2.160259 2.405255 1.106193 1.770138 0.000000 11 C 2.883465 3.920392 2.596404 3.058850 3.507296 12 H 3.340221 4.250913 3.282602 3.970030 4.037149 13 H 3.875619 4.939609 3.382745 3.595067 4.276017 14 C 2.527053 3.421462 1.540620 2.177930 2.176145 15 H 3.437039 4.309476 2.166613 2.364956 2.618687 16 H 2.991819 3.681490 2.165966 3.045840 2.359722 11 12 13 14 15 11 C 0.000000 12 H 1.107855 0.000000 13 H 1.105479 1.767196 0.000000 14 C 1.540634 2.168646 2.178237 0.000000 15 H 2.178320 2.915642 2.289332 1.105992 0.000000 16 H 2.165552 2.255396 2.832907 1.107444 1.766118 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409559 -0.071115 0.335600 2 1 0 1.382496 -0.077639 1.445089 3 1 0 2.476002 -0.157037 0.054257 4 6 0 0.818225 1.216568 -0.159188 5 1 0 1.511373 1.983264 -0.486138 6 6 0 -0.511004 1.366849 -0.182146 7 1 0 -1.002211 2.268796 -0.530687 8 6 0 -1.397017 0.258342 0.305213 9 1 0 -1.427314 0.295910 1.415532 10 1 0 -2.440112 0.406260 -0.032035 11 6 0 0.629358 -1.281401 -0.208893 12 1 0 0.928983 -1.446725 -1.262570 13 1 0 0.937116 -2.189825 0.340776 14 6 0 -0.902444 -1.129432 -0.145331 15 1 0 -1.325156 -1.895223 0.531497 16 1 0 -1.321238 -1.346647 -1.147259 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6190569 4.5948802 2.5845770 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4915131208 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\TS_finalopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999403 -0.000416 -0.000401 -0.034539 Ang= -3.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.178572640391E-02 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 0.9999 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 0.000152146 0.000038909 -0.000491292 2 1 0.000016412 0.000025759 0.000283838 3 1 -0.000254057 0.000072081 0.000028418 4 6 -0.000115487 -0.000105330 0.000065594 5 1 -0.000020381 -0.000001803 -0.000012804 6 6 0.000237255 0.000005410 0.000245061 7 1 0.000033997 -0.000071776 0.000007766 8 6 -0.000149789 0.000108503 -0.000113167 9 1 -0.000028440 0.000028010 -0.000037307 10 1 0.000041228 0.000063708 -0.000073162 11 6 0.000002805 -0.000049424 -0.000003648 12 1 -0.000058567 0.000009928 0.000018094 13 1 -0.000031593 0.000007884 0.000037390 14 6 0.000062011 -0.000159555 0.000032267 15 1 0.000119642 0.000005121 0.000021655 16 1 -0.000007182 0.000022575 -0.000008705 ------------------------------------------------------------------- Cartesian Forces: Max 0.000491292 RMS 0.000119532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281147 RMS 0.000064478 Search for a local minimum. Step number 13 out of a maximum of 99 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 2 3 4 5 6 7 8 9 10 11 12 13 DE= 3.91D-05 DEPred=-1.14D-04 R=-3.42D-01 Trust test=-3.42D-01 RLast= 6.67D-01 DXMaxT set to 3.57D-01 ITU= -1 1 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00094 0.01077 0.01375 0.01811 Eigenvalues --- 0.02760 0.02980 0.03722 0.04727 0.04867 Eigenvalues --- 0.04923 0.05534 0.05833 0.08061 0.08418 Eigenvalues --- 0.08759 0.09354 0.09628 0.10012 0.11729 Eigenvalues --- 0.12468 0.16071 0.16245 0.19592 0.20441 Eigenvalues --- 0.21429 0.26820 0.28050 0.29035 0.31360 Eigenvalues --- 0.31704 0.32353 0.32830 0.32892 0.32953 Eigenvalues --- 0.33131 0.34643 0.35431 0.37672 0.40151 Eigenvalues --- 0.60296 8.54826 Eigenvalue 1 is 5.74D-06 Eigenvector: D31 D29 D30 D28 D26 1 -0.23216 -0.22826 -0.22751 -0.22560 -0.22170 D34 D27 D43 D32 D37 1 -0.22124 -0.22095 0.21905 -0.21735 0.21732 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.38882663D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.27990 -2.19345 7.82491 -1.28842 -3.62294 Iteration 1 RMS(Cart)= 0.01481452 RMS(Int)= 0.00080351 Iteration 2 RMS(Cart)= 0.00015142 RMS(Int)= 0.00079455 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00079455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09729 0.00028 0.00088 0.00017 0.00105 2.09834 R2 2.09055 -0.00025 -0.00121 0.00054 -0.00067 2.08988 R3 2.83624 -0.00017 -0.00144 0.00109 0.00018 2.83642 R4 2.90918 0.00000 0.00078 -0.00071 0.00024 2.90942 R5 2.04856 -0.00001 -0.00049 0.00054 0.00005 2.04862 R6 2.52825 -0.00022 -0.00025 0.00004 0.00045 2.52870 R7 2.04952 -0.00008 -0.00080 0.00039 -0.00041 2.04911 R8 2.83542 -0.00008 -0.00065 0.00059 0.00006 2.83548 R9 2.10018 -0.00004 -0.00036 0.00016 -0.00020 2.09998 R10 2.09040 -0.00001 -0.00100 0.00085 -0.00016 2.09025 R11 2.91135 0.00014 -0.00008 0.00010 -0.00068 2.91067 R12 2.09354 -0.00004 -0.00032 0.00021 -0.00010 2.09344 R13 2.08905 0.00000 -0.00002 0.00006 0.00004 2.08909 R14 2.91138 -0.00009 0.00044 0.00037 0.00015 2.91152 R15 2.09002 -0.00003 -0.00056 0.00047 -0.00009 2.08993 R16 2.09277 0.00001 -0.00029 0.00032 0.00002 2.09279 A1 1.85177 0.00000 -0.00034 0.00008 -0.00041 1.85136 A2 1.90181 -0.00005 0.00004 -0.00124 -0.00109 1.90072 A3 1.91410 0.00001 -0.00110 0.00061 -0.00033 1.91377 A4 1.94186 -0.00006 -0.00109 0.00069 0.00009 1.94195 A5 1.91510 0.00004 -0.00073 0.00043 0.00015 1.91525 A6 1.93716 0.00005 0.00308 -0.00055 0.00148 1.93864 A7 2.04238 0.00001 0.00013 0.00028 0.00077 2.04315 A8 2.08687 0.00002 -0.00037 -0.00023 -0.00133 2.08554 A9 2.15393 -0.00003 0.00025 -0.00004 0.00056 2.15449 A10 2.15185 -0.00003 0.00137 -0.00054 0.00136 2.15321 A11 2.09222 0.00007 -0.00270 0.00074 -0.00309 2.08913 A12 2.03906 -0.00004 0.00145 -0.00022 0.00175 2.04081 A13 1.89192 -0.00005 0.00139 -0.00043 0.00180 1.89371 A14 1.93800 0.00000 0.00099 -0.00042 0.00140 1.93939 A15 1.96161 -0.00001 -0.00426 0.00187 -0.00516 1.95645 A16 1.84872 0.00001 0.00100 -0.00033 0.00026 1.84899 A17 1.90855 0.00001 0.00072 -0.00016 0.00095 1.90950 A18 1.91135 0.00005 0.00060 -0.00066 0.00109 1.91244 A19 1.89299 0.00001 -0.00082 0.00022 0.00042 1.89341 A20 1.90613 0.00001 -0.00099 -0.00053 -0.00072 1.90540 A21 1.99517 0.00000 0.00376 -0.00048 0.00029 1.99546 A22 1.84937 0.00002 0.00026 -0.00024 -0.00044 1.84893 A23 1.89955 -0.00006 -0.00182 0.00069 -0.00045 1.89910 A24 1.91489 0.00001 -0.00063 0.00035 0.00084 1.91573 A25 2.00435 -0.00003 0.00058 0.00070 -0.00271 2.00164 A26 1.89869 0.00005 -0.00006 -0.00006 0.00123 1.89992 A27 1.89638 0.00001 -0.00087 -0.00027 -0.00006 1.89632 A28 1.91448 -0.00002 -0.00054 0.00013 0.00081 1.91529 A29 1.89581 -0.00003 0.00008 -0.00018 0.00106 1.89687 A30 1.84763 0.00002 0.00085 -0.00041 -0.00015 1.84748 D1 1.77835 -0.00003 0.00412 -0.00173 0.00260 1.78095 D2 -1.36661 -0.00005 0.00294 0.00155 0.00446 -1.36214 D3 -0.25734 0.00003 0.00521 -0.00148 0.00371 -0.25363 D4 2.88089 0.00001 0.00403 0.00180 0.00557 2.88646 D5 -2.39528 -0.00001 0.00475 -0.00213 0.00241 -2.39287 D6 0.74295 -0.00003 0.00356 0.00115 0.00427 0.74722 D7 -2.82908 -0.00003 0.02045 -0.00642 0.01372 -2.81537 D8 -0.82116 0.00001 0.01977 -0.00687 0.01304 -0.80812 D9 1.33136 0.00004 0.02087 -0.00715 0.01379 1.34515 D10 -0.80156 0.00000 0.01899 -0.00572 0.01312 -0.78845 D11 1.20636 0.00004 0.01832 -0.00617 0.01244 1.21880 D12 -2.92430 0.00007 0.01942 -0.00645 0.01319 -2.91111 D13 1.35181 -0.00001 0.01913 -0.00492 0.01434 1.36615 D14 -2.92345 0.00003 0.01846 -0.00536 0.01367 -2.90979 D15 -0.77093 0.00005 0.01955 -0.00565 0.01442 -0.75651 D16 -3.13739 0.00004 0.00215 -0.00363 -0.00107 -3.13847 D17 0.01636 -0.00001 -0.00209 -0.00130 -0.00332 0.01305 D18 0.00061 0.00001 0.00089 -0.00013 0.00092 0.00153 D19 -3.12882 -0.00003 -0.00334 0.00220 -0.00132 -3.13015 D20 1.39551 0.00005 -0.02143 0.00616 -0.01518 1.38033 D21 -2.86379 0.00003 -0.01895 0.00528 -0.01302 -2.87681 D22 -0.71599 0.00008 -0.02060 0.00546 -0.01431 -0.73030 D23 -1.73469 0.00000 -0.02541 0.00835 -0.01729 -1.75197 D24 0.28919 -0.00002 -0.02292 0.00747 -0.01512 0.27407 D25 2.43700 0.00003 -0.02458 0.00765 -0.01641 2.42058 D26 0.61011 -0.00010 0.04198 -0.00958 0.03216 0.64227 D27 2.76290 -0.00010 0.04166 -0.00896 0.03224 2.79514 D28 -1.51655 -0.00005 0.04217 -0.00962 0.03268 -1.48387 D29 -1.49182 -0.00003 0.04250 -0.01015 0.03260 -1.45922 D30 0.66097 -0.00004 0.04217 -0.00953 0.03268 0.69365 D31 2.66471 0.00002 0.04269 -0.01019 0.03312 2.69783 D32 2.77280 -0.00008 0.04062 -0.00929 0.03113 2.80393 D33 -1.35760 -0.00008 0.04029 -0.00867 0.03122 -1.32638 D34 0.64614 -0.00003 0.04080 -0.00933 0.03166 0.67779 D35 0.11100 -0.00001 -0.04165 0.00977 -0.03170 0.07930 D36 -2.03333 -0.00004 -0.04158 0.00925 -0.03198 -2.06531 D37 2.23797 -0.00004 -0.04233 0.00977 -0.03283 2.20514 D38 -2.00812 0.00002 -0.04182 0.00929 -0.03211 -2.04023 D39 2.13073 -0.00001 -0.04175 0.00877 -0.03239 2.09834 D40 0.11885 -0.00001 -0.04250 0.00929 -0.03324 0.08561 D41 2.25880 0.00002 -0.04076 0.00901 -0.03179 2.22701 D42 0.11446 -0.00001 -0.04068 0.00848 -0.03208 0.08239 D43 -1.89742 -0.00002 -0.04144 0.00900 -0.03292 -1.93034 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.059523 0.001800 NO RMS Displacement 0.014827 0.001200 NO Predicted change in Energy=-1.944793D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.347925 0.143070 0.096309 2 1 0 -1.405446 0.099232 1.204346 3 1 0 -0.271028 0.174335 -0.153423 4 6 0 -2.053036 1.380054 -0.378662 5 1 0 -1.433092 2.222288 -0.664220 6 6 0 -3.389978 1.396643 -0.432552 7 1 0 -3.962785 2.254129 -0.767825 8 6 0 -4.166375 0.186853 -0.002400 9 1 0 -4.212697 0.173960 1.107822 10 1 0 -5.215139 0.242177 -0.349554 11 6 0 -1.984675 -1.122840 -0.505679 12 1 0 -1.629350 -1.232494 -1.549202 13 1 0 -1.610943 -2.010461 0.037077 14 6 0 -3.525383 -1.121138 -0.503096 15 1 0 -3.898778 -1.960674 0.112424 16 1 0 -3.882077 -1.318864 -1.532724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110395 0.000000 3 H 1.105915 1.770898 0.000000 4 C 1.500969 2.136771 2.163341 0.000000 5 H 2.215583 2.828369 2.409444 1.084081 0.000000 6 C 2.453797 2.881159 3.361517 1.338131 2.136531 7 H 3.469985 3.882400 4.281601 2.136024 2.532014 8 C 2.820518 3.014406 3.898293 2.455912 3.471576 9 H 3.038261 2.809904 4.138537 2.885902 3.880977 10 H 3.894093 4.116892 4.948464 3.360730 4.280623 11 C 1.539600 2.180172 2.177919 2.507047 3.394004 12 H 2.163118 3.066863 2.402583 2.893973 3.571726 13 H 2.170341 2.419824 2.570018 3.444398 4.294137 14 C 2.588210 2.983084 3.520134 2.905039 3.947422 15 H 3.306486 3.413534 4.217761 3.848168 4.917312 16 H 3.348570 3.954270 4.143885 3.458527 4.392218 6 7 8 9 10 6 C 0.000000 7 H 1.084343 0.000000 8 C 1.500471 2.213811 0.000000 9 H 2.131800 2.812048 1.111263 0.000000 10 H 2.161224 2.406510 1.106111 1.770166 0.000000 11 C 2.885831 3.922444 2.593916 3.041242 3.510490 12 H 3.355455 4.267553 3.292968 3.963782 4.058533 13 H 3.872192 4.936169 3.370457 3.561925 4.267796 14 C 2.522405 3.413771 1.540262 2.178241 2.176574 15 H 3.439106 4.306217 2.167179 2.376136 2.607447 16 H 2.970945 3.654841 2.165618 3.051281 2.369344 11 12 13 14 15 11 C 0.000000 12 H 1.107800 0.000000 13 H 1.105500 1.766876 0.000000 14 C 1.540711 2.168336 2.178936 0.000000 15 H 2.178946 2.905435 2.289617 1.105943 0.000000 16 H 2.166421 2.254443 2.846161 1.107457 1.765988 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409622 -0.037857 0.335351 2 1 0 1.382916 -0.039093 1.445425 3 1 0 2.477495 -0.100399 0.054663 4 6 0 0.788930 1.234040 -0.164577 5 1 0 1.463641 2.014359 -0.497895 6 6 0 -0.543664 1.354437 -0.181672 7 1 0 -1.057839 2.242563 -0.531893 8 6 0 -1.398516 0.225245 0.313875 9 1 0 -1.411580 0.254028 1.424688 10 1 0 -2.449931 0.351418 -0.005637 11 6 0 0.657844 -1.269298 -0.202002 12 1 0 0.971309 -1.442325 -1.250344 13 1 0 0.977667 -2.164610 0.362143 14 6 0 -0.877225 -1.145689 -0.156449 15 1 0 -1.295910 -1.931531 0.499498 16 1 0 -1.279717 -1.349685 -1.167807 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6197869 4.5981850 2.5891764 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5192408078 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\TS_finalopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.000158 -0.000111 -0.011244 Ang= -1.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.177189640146E-02 A.U. after 11 cycles NFock= 10 Conv=0.63D-08 -V/T= 0.9999 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 0.000128082 0.000159076 -0.000323331 2 1 0.000031705 0.000003223 0.000061648 3 1 -0.000106120 0.000061550 -0.000028266 4 6 -0.000309901 -0.000001233 0.000135524 5 1 -0.000045608 -0.000077459 -0.000023330 6 6 0.000471438 0.000094909 0.000298888 7 1 0.000043234 -0.000063327 0.000018086 8 6 -0.000368860 0.000137476 -0.000167651 9 1 -0.000036800 0.000024893 -0.000037875 10 1 0.000059610 0.000063407 -0.000084905 11 6 0.000047425 -0.000173520 -0.000008401 12 1 -0.000038421 0.000008120 0.000014714 13 1 -0.000082847 0.000014963 0.000060164 14 6 0.000045410 -0.000316444 0.000072286 15 1 0.000146858 0.000019266 0.000031852 16 1 0.000014794 0.000045100 -0.000019405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471438 RMS 0.000144042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000345918 RMS 0.000073966 Search for a local minimum. Step number 14 out of a maximum of 99 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 2 3 4 5 6 7 8 9 10 11 13 14 DE= 1.38D-05 DEPred=-1.94D-05 R=-7.11D-01 Trust test=-7.11D-01 RLast= 1.48D-01 DXMaxT set to 1.78D-01 ITU= -1 -1 1 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00176 0.00428 0.01174 0.01373 Eigenvalues --- 0.02517 0.02835 0.03459 0.04260 0.04688 Eigenvalues --- 0.04740 0.05388 0.05674 0.06823 0.08377 Eigenvalues --- 0.08673 0.09117 0.09381 0.09789 0.11827 Eigenvalues --- 0.12457 0.15869 0.16108 0.18991 0.20064 Eigenvalues --- 0.21369 0.23414 0.26232 0.28045 0.29350 Eigenvalues --- 0.31416 0.31781 0.32422 0.32849 0.32890 Eigenvalues --- 0.33007 0.33357 0.34680 0.35445 0.37357 Eigenvalues --- 0.58630 0.80645 Eigenvalue 1 is 4.96D-05 Eigenvector: D39 D40 D38 D36 D37 1 0.22790 0.22730 0.22673 0.21971 0.21912 D35 D27 D28 D30 D31 1 0.21855 -0.21715 -0.21535 -0.21364 -0.21185 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.29898044D-06. DidBck=T Rises=F RFO-DIIS coefs: -3.13412 5.16874 -0.20550 -1.44278 0.61365 Iteration 1 RMS(Cart)= 0.02226073 RMS(Int)= 0.00049870 Iteration 2 RMS(Cart)= 0.00034257 RMS(Int)= 0.00041803 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00041803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09834 0.00006 -0.00042 0.00038 -0.00004 2.09830 R2 2.08988 -0.00010 -0.00029 0.00048 0.00019 2.09007 R3 2.83642 -0.00012 -0.00088 0.00078 0.00018 2.83660 R4 2.90942 0.00010 -0.00059 -0.00019 -0.00064 2.90878 R5 2.04862 -0.00008 -0.00014 0.00044 0.00031 2.04892 R6 2.52870 -0.00035 -0.00068 -0.00021 -0.00057 2.52813 R7 2.04911 -0.00008 0.00037 0.00023 0.00060 2.04971 R8 2.83548 0.00005 -0.00071 0.00079 0.00012 2.83560 R9 2.09998 -0.00004 0.00019 0.00014 0.00033 2.10031 R10 2.09025 -0.00003 -0.00020 0.00083 0.00063 2.09087 R11 2.91067 0.00027 0.00102 0.00049 0.00111 2.91178 R12 2.09344 -0.00003 0.00002 0.00022 0.00024 2.09368 R13 2.08909 -0.00001 0.00002 -0.00003 0.00000 2.08909 R14 2.91152 -0.00003 0.00003 0.00001 -0.00029 2.91123 R15 2.08993 -0.00005 -0.00004 0.00035 0.00031 2.09024 R16 2.09279 0.00001 -0.00021 0.00031 0.00010 2.09289 A1 1.85136 0.00001 0.00062 -0.00019 0.00037 1.85172 A2 1.90072 -0.00006 0.00180 -0.00092 0.00091 1.90163 A3 1.91377 -0.00002 0.00005 0.00111 0.00123 1.91500 A4 1.94195 -0.00003 -0.00068 0.00022 -0.00021 1.94174 A5 1.91525 0.00002 0.00021 0.00022 0.00062 1.91587 A6 1.93864 0.00007 -0.00185 -0.00041 -0.00274 1.93590 A7 2.04315 -0.00003 -0.00110 0.00061 -0.00030 2.04285 A8 2.08554 0.00007 0.00210 -0.00067 0.00103 2.08658 A9 2.15449 -0.00004 -0.00100 0.00007 -0.00074 2.15376 A10 2.15321 -0.00005 -0.00172 -0.00057 -0.00199 2.15122 A11 2.08913 0.00010 0.00440 0.00056 0.00433 2.09346 A12 2.04081 -0.00005 -0.00267 0.00000 -0.00237 2.03844 A13 1.89371 -0.00007 -0.00317 0.00031 -0.00239 1.89132 A14 1.93939 0.00002 -0.00206 -0.00084 -0.00246 1.93693 A15 1.95645 -0.00002 0.00772 0.00139 0.00757 1.96402 A16 1.84899 0.00001 0.00056 -0.00086 -0.00053 1.84845 A17 1.90950 -0.00001 -0.00156 0.00038 -0.00097 1.90853 A18 1.91244 0.00007 -0.00187 -0.00048 -0.00170 1.91073 A19 1.89341 0.00001 -0.00166 0.00107 -0.00007 1.89334 A20 1.90540 0.00003 0.00096 -0.00046 0.00088 1.90629 A21 1.99546 -0.00001 0.00111 -0.00057 -0.00095 1.99451 A22 1.84893 0.00003 0.00151 -0.00086 0.00043 1.84936 A23 1.89910 -0.00006 -0.00034 0.00052 0.00050 1.89960 A24 1.91573 0.00001 -0.00154 0.00028 -0.00068 1.91504 A25 2.00164 -0.00002 0.00513 0.00034 0.00337 2.00501 A26 1.89992 0.00005 -0.00266 0.00061 -0.00132 1.89860 A27 1.89632 0.00001 -0.00046 0.00014 0.00024 1.89656 A28 1.91529 0.00000 -0.00162 -0.00043 -0.00143 1.91386 A29 1.89687 -0.00007 -0.00192 0.00027 -0.00103 1.89585 A30 1.84748 0.00004 0.00130 -0.00105 -0.00007 1.84741 D1 1.78095 0.00000 -0.00254 -0.00069 -0.00313 1.77782 D2 -1.36214 -0.00005 -0.00610 0.00201 -0.00409 -1.36624 D3 -0.25363 0.00004 -0.00400 -0.00002 -0.00401 -0.25764 D4 2.88646 -0.00001 -0.00755 0.00268 -0.00497 2.88149 D5 -2.39287 -0.00002 -0.00246 -0.00017 -0.00273 -2.39560 D6 0.74722 -0.00007 -0.00601 0.00253 -0.00369 0.74353 D7 -2.81537 -0.00002 -0.01940 -0.00467 -0.02423 -2.83959 D8 -0.80812 0.00004 -0.01800 -0.00536 -0.02329 -0.83141 D9 1.34515 0.00007 -0.01849 -0.00574 -0.02418 1.32098 D10 -0.78845 0.00000 -0.01849 -0.00414 -0.02271 -0.81116 D11 1.21880 0.00005 -0.01710 -0.00483 -0.02177 1.19702 D12 -2.91111 0.00008 -0.01758 -0.00521 -0.02267 -2.93378 D13 1.36615 0.00003 -0.02050 -0.00399 -0.02441 1.34174 D14 -2.90979 0.00008 -0.01910 -0.00468 -0.02347 -2.93326 D15 -0.75651 0.00011 -0.01959 -0.00506 -0.02437 -0.78088 D16 -3.13847 0.00006 0.00408 -0.00369 0.00061 -3.13785 D17 0.01305 -0.00001 0.00621 -0.00219 0.00406 0.01711 D18 0.00153 0.00001 0.00029 -0.00080 -0.00042 0.00111 D19 -3.13015 -0.00006 0.00242 0.00070 0.00303 -3.12711 D20 1.38033 0.00007 0.01680 0.00561 0.02246 1.40279 D21 -2.87681 0.00005 0.01437 0.00428 0.01903 -2.85778 D22 -0.73030 0.00014 0.01600 0.00405 0.02049 -0.70982 D23 -1.75197 0.00000 0.01880 0.00702 0.02569 -1.72628 D24 0.27407 -0.00002 0.01637 0.00569 0.02226 0.29633 D25 2.42058 0.00007 0.01800 0.00546 0.02372 2.44430 D26 0.64227 -0.00017 -0.04086 -0.00637 -0.04731 0.59496 D27 2.79514 -0.00015 -0.04139 -0.00622 -0.04781 2.74733 D28 -1.48387 -0.00007 -0.04150 -0.00706 -0.04846 -1.53233 D29 -1.45922 -0.00006 -0.04079 -0.00792 -0.04855 -1.50777 D30 0.69365 -0.00004 -0.04132 -0.00776 -0.04905 0.64460 D31 2.69783 0.00003 -0.04143 -0.00860 -0.04970 2.64813 D32 2.80393 -0.00011 -0.03949 -0.00684 -0.04641 2.75752 D33 -1.32638 -0.00009 -0.04002 -0.00668 -0.04691 -1.37329 D34 0.67779 -0.00002 -0.04014 -0.00752 -0.04756 0.63023 D35 0.07930 -0.00001 0.04146 0.00687 0.04844 0.12775 D36 -2.06531 -0.00006 0.04251 0.00615 0.04886 -2.01646 D37 2.20514 -0.00007 0.04292 0.00748 0.05028 2.25542 D38 -2.04023 0.00003 0.04310 0.00549 0.04881 -1.99142 D39 2.09834 -0.00001 0.04414 0.00477 0.04922 2.14756 D40 0.08561 -0.00002 0.04456 0.00611 0.05065 0.13625 D41 2.22701 0.00003 0.04232 0.00607 0.04839 2.27540 D42 0.08239 -0.00002 0.04337 0.00536 0.04880 0.13119 D43 -1.93034 -0.00002 0.04378 0.00669 0.05023 -1.88011 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.088862 0.001800 NO RMS Displacement 0.022240 0.001200 NO Predicted change in Energy=-1.744400D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.345881 0.139633 0.097875 2 1 0 -1.405756 0.086952 1.205382 3 1 0 -0.268428 0.171878 -0.149775 4 6 0 -2.049103 1.380513 -0.369974 5 1 0 -1.427695 2.225387 -0.644967 6 6 0 -3.385375 1.397992 -0.432111 7 1 0 -3.954163 2.259852 -0.764024 8 6 0 -4.170533 0.189419 -0.014397 9 1 0 -4.244142 0.185768 1.094593 10 1 0 -5.210812 0.244583 -0.387212 11 6 0 -1.984089 -1.118792 -0.517247 12 1 0 -1.646088 -1.205783 -1.568764 13 1 0 -1.596169 -2.014446 0.001837 14 6 0 -3.524340 -1.126940 -0.487525 15 1 0 -3.879636 -1.950754 0.159448 16 1 0 -3.896498 -1.358994 -1.504497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110374 0.000000 3 H 1.106017 1.771208 0.000000 4 C 1.501063 2.137508 2.163351 0.000000 5 H 2.215600 2.827928 2.409567 1.084242 0.000000 6 C 2.454361 2.884285 3.361313 1.337830 2.135979 7 H 3.470063 3.885156 4.280372 2.134893 2.529507 8 C 2.827321 3.023633 3.904492 2.458782 3.473608 9 H 3.065207 2.842266 4.165927 2.896648 3.888251 10 H 3.896667 4.127912 4.948618 3.359619 4.278084 11 C 1.539259 2.180766 2.178154 2.504484 3.392554 12 H 2.162858 3.069986 2.410275 2.878966 3.560060 13 H 2.170697 2.429126 2.562400 3.445162 4.292194 14 C 2.587003 2.971173 3.521642 2.911609 3.957121 15 H 3.285335 3.371396 4.200239 3.837770 4.909100 16 H 3.364391 3.954491 4.164340 3.493553 4.436391 6 7 8 9 10 6 C 0.000000 7 H 1.084661 0.000000 8 C 1.500535 2.212567 0.000000 9 H 2.130209 2.800067 1.111437 0.000000 10 H 2.159766 2.404676 1.106442 1.770214 0.000000 11 C 2.881848 3.918843 2.597077 3.067204 3.505344 12 H 3.331177 4.240925 3.276502 3.972376 4.025777 13 H 3.877409 4.941286 3.388899 3.612038 4.280212 14 C 2.529360 3.425137 1.540849 2.178167 2.176080 15 H 3.436326 4.311329 2.166837 2.360527 2.624951 16 H 3.002037 3.694276 2.166350 3.043421 2.355250 11 12 13 14 15 11 C 0.000000 12 H 1.107926 0.000000 13 H 1.105499 1.767263 0.000000 14 C 1.540559 2.168669 2.178299 0.000000 15 H 2.177884 2.920691 2.289786 1.106110 0.000000 16 H 2.165564 2.256534 2.826689 1.107512 1.766119 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.407892 -0.096433 0.336617 2 1 0 1.377904 -0.104250 1.446559 3 1 0 2.473177 -0.200181 0.057908 4 6 0 0.840215 1.202384 -0.157355 5 1 0 1.547162 1.958094 -0.480944 6 6 0 -0.486109 1.375622 -0.182715 7 1 0 -0.960382 2.286989 -0.530518 8 6 0 -1.393614 0.283151 0.301586 9 1 0 -1.431442 0.325665 1.411565 10 1 0 -2.431713 0.448306 -0.043795 11 6 0 0.607193 -1.290615 -0.213043 12 1 0 0.898683 -1.452403 -1.269622 13 1 0 0.903997 -2.207816 0.328045 14 6 0 -0.921647 -1.115591 -0.139984 15 1 0 -1.350024 -1.869307 0.546953 16 1 0 -1.350940 -1.336211 -1.136788 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6199593 4.5925818 2.5833712 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4809477451 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\TS_finalopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999802 0.000203 0.000187 0.019885 Ang= 2.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.179067117952E-02 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9999 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 0.000039646 0.000239522 -0.000306696 2 1 0.000011687 -0.000022494 0.000000457 3 1 -0.000157686 0.000031398 -0.000001754 4 6 -0.000043067 -0.000137589 0.000197640 5 1 -0.000053115 -0.000121973 -0.000015999 6 6 0.000170128 -0.000051155 0.000237019 7 1 0.000021450 -0.000099462 -0.000006366 8 6 -0.000199152 0.000120792 -0.000204159 9 1 0.000005737 0.000016172 -0.000078895 10 1 0.000112396 0.000045692 -0.000027165 11 6 0.000025857 -0.000053418 -0.000001752 12 1 -0.000039906 0.000046279 0.000047242 13 1 -0.000057321 -0.000002780 0.000021507 14 6 0.000043574 -0.000115678 0.000094108 15 1 0.000090842 0.000065546 0.000009003 16 1 0.000028929 0.000039149 0.000035809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306696 RMS 0.000104783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000309697 RMS 0.000062699 Search for a local minimum. Step number 15 out of a maximum of 99 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.88D-05 DEPred=-1.74D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 3.0000D-01 6.7626D-01 Trust test= 1.08D+00 RLast= 2.25D-01 DXMaxT set to 3.00D-01 ITU= 1 -1 -1 1 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00128 0.00486 0.01001 0.01397 Eigenvalues --- 0.02017 0.02969 0.03160 0.03629 0.04440 Eigenvalues --- 0.04719 0.05341 0.05511 0.07074 0.08256 Eigenvalues --- 0.08506 0.08901 0.09325 0.09649 0.11147 Eigenvalues --- 0.12452 0.15582 0.16166 0.18375 0.19761 Eigenvalues --- 0.20386 0.21150 0.27043 0.27433 0.28435 Eigenvalues --- 0.29279 0.30606 0.32403 0.32846 0.32899 Eigenvalues --- 0.33006 0.33175 0.34220 0.34990 0.36348 Eigenvalues --- 0.52956 0.63525 Eigenvalue 1 is 1.33D-05 Eigenvector: D43 D37 D40 D42 D41 1 0.24420 0.23670 0.23490 0.23316 0.22646 D36 D39 D35 D38 D31 1 0.22566 0.22386 0.21896 0.21716 -0.20838 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.45146699D-06. DidBck=T Rises=F RFO-DIIS coefs: -0.12671 -2.67719 4.40367 -0.45805 -0.14173 Iteration 1 RMS(Cart)= 0.00159926 RMS(Int)= 0.00042871 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00042871 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09830 0.00000 -0.00005 -0.00123 -0.00128 2.09702 R2 2.09007 -0.00015 -0.00081 0.00129 0.00049 2.09056 R3 2.83660 -0.00031 -0.00116 0.00018 -0.00069 2.83590 R4 2.90878 -0.00005 0.00009 -0.00030 -0.00008 2.90870 R5 2.04892 -0.00012 -0.00048 -0.00012 -0.00060 2.04832 R6 2.52813 -0.00018 -0.00020 -0.00062 -0.00049 2.52765 R7 2.04971 -0.00009 -0.00035 0.00057 0.00022 2.04993 R8 2.83560 -0.00018 -0.00081 -0.00036 -0.00112 2.83448 R9 2.10031 -0.00008 -0.00020 0.00002 -0.00018 2.10013 R10 2.09087 -0.00009 -0.00090 0.00065 -0.00025 2.09062 R11 2.91178 0.00001 0.00004 -0.00043 -0.00079 2.91100 R12 2.09368 -0.00006 -0.00026 0.00033 0.00006 2.09374 R13 2.08909 -0.00001 0.00003 0.00004 0.00007 2.08916 R14 2.91123 -0.00009 0.00034 -0.00096 -0.00097 2.91027 R15 2.09024 -0.00007 -0.00042 0.00013 -0.00029 2.08995 R16 2.09289 -0.00005 -0.00032 0.00004 -0.00028 2.09262 A1 1.85172 0.00001 0.00017 -0.00014 -0.00004 1.85169 A2 1.90163 -0.00002 0.00093 0.00146 0.00242 1.90405 A3 1.91500 -0.00003 -0.00130 0.00103 -0.00020 1.91480 A4 1.94174 -0.00001 -0.00078 -0.00030 -0.00082 1.94092 A5 1.91587 0.00002 -0.00030 -0.00045 -0.00055 1.91532 A6 1.93590 0.00003 0.00124 -0.00149 -0.00074 1.93516 A7 2.04285 -0.00005 -0.00083 0.00046 -0.00017 2.04267 A8 2.08658 0.00006 0.00123 -0.00081 0.00001 2.08658 A9 2.15376 -0.00001 -0.00040 0.00036 0.00016 2.15392 A10 2.15122 0.00000 0.00018 -0.00031 0.00017 2.15139 A11 2.09346 0.00006 0.00026 0.00050 0.00012 2.09358 A12 2.03844 -0.00006 -0.00039 -0.00022 -0.00031 2.03813 A13 1.89132 -0.00004 -0.00070 -0.00001 -0.00023 1.89109 A14 1.93693 0.00001 0.00031 -0.00101 -0.00025 1.93668 A15 1.96402 -0.00004 0.00007 0.00181 0.00032 1.96434 A16 1.84845 0.00001 0.00109 -0.00084 0.00002 1.84847 A17 1.90853 0.00000 -0.00064 0.00104 0.00063 1.90916 A18 1.91073 0.00005 -0.00003 -0.00111 -0.00048 1.91025 A19 1.89334 0.00000 -0.00154 0.00111 0.00011 1.89345 A20 1.90629 0.00003 -0.00014 0.00107 0.00133 1.90762 A21 1.99451 -0.00001 0.00244 -0.00110 -0.00020 1.99432 A22 1.84936 0.00002 0.00115 -0.00125 -0.00033 1.84903 A23 1.89960 -0.00003 -0.00100 0.00060 -0.00007 1.89953 A24 1.91504 0.00000 -0.00100 -0.00045 -0.00086 1.91419 A25 2.00501 0.00001 0.00199 0.00026 0.00009 2.00510 A26 1.89860 0.00001 -0.00122 0.00006 -0.00042 1.89818 A27 1.89656 -0.00001 -0.00088 0.00113 0.00083 1.89739 A28 1.91386 0.00001 -0.00042 -0.00017 0.00005 1.91391 A29 1.89585 -0.00005 -0.00089 -0.00019 -0.00043 1.89542 A30 1.84741 0.00003 0.00141 -0.00121 -0.00012 1.84729 D1 1.77782 0.00003 -0.00005 0.00155 0.00161 1.77943 D2 -1.36624 -0.00002 -0.00275 0.00230 -0.00047 -1.36670 D3 -0.25764 0.00003 -0.00036 0.00101 0.00066 -0.25698 D4 2.88149 -0.00002 -0.00306 0.00176 -0.00141 2.88007 D5 -2.39560 0.00000 -0.00027 0.00284 0.00246 -2.39313 D6 0.74353 -0.00005 -0.00298 0.00359 0.00039 0.74392 D7 -2.83959 -0.00001 0.00662 -0.00645 0.00001 -2.83958 D8 -0.83141 0.00003 0.00707 -0.00676 0.00039 -0.83102 D9 1.32098 0.00005 0.00740 -0.00731 0.00015 1.32113 D10 -0.81116 0.00000 0.00590 -0.00629 -0.00047 -0.81163 D11 1.19702 0.00004 0.00635 -0.00660 -0.00010 1.19693 D12 -2.93378 0.00005 0.00668 -0.00715 -0.00033 -2.93411 D13 1.34174 0.00001 0.00551 -0.00800 -0.00240 1.33934 D14 -2.93326 0.00005 0.00596 -0.00830 -0.00202 -2.93528 D15 -0.78088 0.00007 0.00630 -0.00885 -0.00226 -0.78314 D16 -3.13785 0.00006 0.00406 -0.00503 -0.00075 -3.13860 D17 0.01711 0.00001 0.00209 -0.00182 0.00030 0.01741 D18 0.00111 0.00001 0.00117 -0.00423 -0.00296 -0.00185 D19 -3.12711 -0.00005 -0.00080 -0.00103 -0.00191 -3.12903 D20 1.40279 0.00003 -0.00566 0.00688 0.00126 1.40406 D21 -2.85778 0.00003 -0.00466 0.00530 0.00101 -2.85677 D22 -0.70982 0.00008 -0.00444 0.00442 0.00043 -0.70939 D23 -1.72628 -0.00002 -0.00751 0.00988 0.00224 -1.72404 D24 0.29633 -0.00002 -0.00651 0.00830 0.00199 0.29832 D25 2.44430 0.00003 -0.00629 0.00743 0.00141 2.44571 D26 0.59496 -0.00011 0.00726 -0.00949 -0.00232 0.59264 D27 2.74733 -0.00009 0.00719 -0.00949 -0.00251 2.74482 D28 -1.53233 -0.00005 0.00774 -0.01028 -0.00244 -1.53477 D29 -1.50777 -0.00004 0.00854 -0.01137 -0.00267 -1.51044 D30 0.64460 -0.00001 0.00847 -0.01137 -0.00286 0.64174 D31 2.64813 0.00003 0.00902 -0.01216 -0.00280 2.64533 D32 2.75752 -0.00008 0.00765 -0.01033 -0.00277 2.75475 D33 -1.37329 -0.00006 0.00758 -0.01033 -0.00297 -1.37626 D34 0.63023 -0.00002 0.00813 -0.01112 -0.00290 0.62733 D35 0.12775 0.00000 -0.00858 0.01171 0.00324 0.13099 D36 -2.01646 -0.00003 -0.00809 0.01158 0.00369 -2.01277 D37 2.25542 -0.00004 -0.00903 0.01321 0.00405 2.25947 D38 -1.99142 0.00004 -0.00751 0.01058 0.00329 -1.98814 D39 2.14756 0.00001 -0.00702 0.01044 0.00374 2.15129 D40 0.13625 0.00000 -0.00797 0.01208 0.00409 0.14035 D41 2.27540 0.00003 -0.00778 0.01198 0.00419 2.27959 D42 0.13119 0.00000 -0.00729 0.01184 0.00464 0.13583 D43 -1.88011 -0.00001 -0.00823 0.01348 0.00500 -1.87512 Item Value Threshold Converged? Maximum Force 0.000310 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.005601 0.001800 NO RMS Displacement 0.001599 0.001200 NO Predicted change in Energy=-6.854337D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346296 0.139749 0.099044 2 1 0 -1.405150 0.084908 1.205820 3 1 0 -0.268800 0.172347 -0.149523 4 6 0 -2.049162 1.380291 -0.369062 5 1 0 -1.427613 2.224264 -0.645256 6 6 0 -3.385133 1.397608 -0.432178 7 1 0 -3.954030 2.259664 -0.763781 8 6 0 -4.170311 0.189587 -0.015034 9 1 0 -4.245772 0.187053 1.093739 10 1 0 -5.209825 0.244436 -0.389622 11 6 0 -1.984265 -1.117962 -0.517677 12 1 0 -1.647255 -1.202986 -1.569708 13 1 0 -1.596392 -2.015147 -0.001127 14 6 0 -3.523974 -1.126786 -0.486569 15 1 0 -3.878301 -1.949350 0.162258 16 1 0 -3.896428 -1.361408 -1.502684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109695 0.000000 3 H 1.106276 1.770845 0.000000 4 C 1.500696 2.138462 2.162640 0.000000 5 H 2.214904 2.829104 2.408103 1.083926 0.000000 6 C 2.453826 2.885577 3.360460 1.337574 2.135567 7 H 3.469695 3.886603 4.279618 2.134860 2.529444 8 C 2.826757 3.024493 3.903866 2.458126 3.472676 9 H 3.065716 2.844667 4.166800 2.896325 3.887975 10 H 3.895717 4.128733 4.947381 3.358629 4.276704 11 C 1.539216 2.180072 2.177902 2.503510 3.390665 12 H 2.162925 3.069339 2.410105 2.876873 3.556528 13 H 2.171671 2.429717 2.563134 3.445196 4.291386 14 C 2.586374 2.970151 3.521009 2.911067 3.955937 15 H 3.283196 3.368042 4.198489 3.835956 4.906832 16 H 3.364845 3.954022 4.164509 3.494911 4.437034 6 7 8 9 10 6 C 0.000000 7 H 1.084779 0.000000 8 C 1.499943 2.211927 0.000000 9 H 2.129452 2.798430 1.111340 0.000000 10 H 2.158963 2.403781 1.106307 1.770043 0.000000 11 C 2.880596 3.917767 2.596369 3.068247 3.503822 12 H 3.328255 4.238004 3.274459 3.972209 4.022380 13 H 3.877151 4.941064 3.389115 3.614917 4.279433 14 C 2.528794 3.424885 1.540433 2.178196 2.175257 15 H 3.434923 4.310346 2.166045 2.359429 2.624923 16 H 3.003261 3.696141 2.166495 3.043219 2.354284 11 12 13 14 15 11 C 0.000000 12 H 1.107959 0.000000 13 H 1.105537 1.767099 0.000000 14 C 1.540049 2.168195 2.177249 0.000000 15 H 2.177359 2.921358 2.288697 1.105955 0.000000 16 H 2.164688 2.255742 2.823512 1.107366 1.765797 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.407476 -0.097647 0.337287 2 1 0 1.378453 -0.107730 1.446557 3 1 0 2.472657 -0.202095 0.057419 4 6 0 0.841237 1.201324 -0.156812 5 1 0 1.548828 1.955411 -0.481720 6 6 0 -0.484679 1.375598 -0.182868 7 1 0 -0.958234 2.287634 -0.530260 8 6 0 -1.393094 0.284520 0.301034 9 1 0 -1.432357 0.328387 1.410814 10 1 0 -2.430445 0.450202 -0.045906 11 6 0 0.605793 -1.290438 -0.213838 12 1 0 0.896134 -1.450446 -1.271038 13 1 0 0.901529 -2.209522 0.324711 14 6 0 -0.922361 -1.114646 -0.139056 15 1 0 -1.350140 -1.866770 0.549748 16 1 0 -1.352648 -1.337337 -1.134808 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6221701 4.5944926 2.5846536 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5004703372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\TS_finalopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 -0.000025 0.000464 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.179024145913E-02 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 0.9999 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 0.000424278 -0.000084339 -0.000624716 2 1 -0.000062861 0.000091863 0.000269618 3 1 -0.000189655 0.000010687 0.000065867 4 6 0.000123932 -0.000047726 0.000160061 5 1 0.000037388 0.000064214 0.000008759 6 6 -0.000027550 0.000362247 0.000180832 7 1 0.000064339 -0.000107023 -0.000053023 8 6 -0.000512395 0.000067358 -0.000146065 9 1 -0.000002093 -0.000041086 0.000000635 10 1 -0.000031734 0.000061200 -0.000027275 11 6 0.000220918 -0.000224454 -0.000073252 12 1 -0.000002137 0.000065135 0.000041167 13 1 0.000054565 0.000073844 0.000062518 14 6 -0.000078928 -0.000295076 0.000111776 15 1 0.000051259 -0.000053218 0.000065558 16 1 -0.000069324 0.000056375 -0.000042459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000624716 RMS 0.000175512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000368057 RMS 0.000091829 Search for a local minimum. Step number 16 out of a maximum of 99 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= 4.30D-07 DEPred=-6.85D-07 R=-6.27D-01 Trust test=-6.27D-01 RLast= 1.68D-02 DXMaxT set to 1.50D-01 ITU= -1 1 -1 -1 1 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00093 0.00721 0.01042 0.01437 Eigenvalues --- 0.01639 0.02753 0.03042 0.03453 0.04302 Eigenvalues --- 0.04712 0.05317 0.05517 0.06939 0.07302 Eigenvalues --- 0.08583 0.08713 0.08926 0.09441 0.10726 Eigenvalues --- 0.12391 0.15093 0.16065 0.16711 0.19794 Eigenvalues --- 0.20316 0.21738 0.24922 0.27412 0.28785 Eigenvalues --- 0.29943 0.31745 0.32497 0.32724 0.32910 Eigenvalues --- 0.33057 0.33126 0.34705 0.35217 0.36562 Eigenvalues --- 0.41698 0.62968 Eigenvalue 1 is 8.30D-06 Eigenvector: D40 D43 D37 D39 D38 1 0.22968 0.22706 0.22518 0.22447 0.22404 D42 D41 D36 D35 D28 1 0.22185 0.22142 0.21997 0.21954 -0.21570 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.94715020D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.00403 0.32844 -2.52762 3.64536 -0.45021 Iteration 1 RMS(Cart)= 0.00612643 RMS(Int)= 0.00041267 Iteration 2 RMS(Cart)= 0.00002600 RMS(Int)= 0.00041216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09702 0.00027 0.00157 -0.00070 0.00087 2.09789 R2 2.09056 -0.00020 -0.00136 0.00137 0.00001 2.09057 R3 2.83590 0.00002 -0.00035 -0.00155 -0.00162 2.83428 R4 2.90870 0.00006 -0.00016 0.00014 0.00011 2.90880 R5 2.04832 0.00007 0.00030 0.00028 0.00058 2.04890 R6 2.52765 0.00024 0.00014 -0.00054 -0.00009 2.52756 R7 2.04993 -0.00010 -0.00034 0.00012 -0.00022 2.04971 R8 2.83448 0.00029 0.00035 0.00008 0.00048 2.83496 R9 2.10013 0.00000 0.00004 0.00019 0.00023 2.10036 R10 2.09062 0.00004 -0.00031 0.00033 0.00002 2.09063 R11 2.91100 0.00035 0.00107 0.00010 0.00079 2.91179 R12 2.09374 -0.00004 -0.00022 0.00013 -0.00009 2.09365 R13 2.08916 -0.00001 0.00003 -0.00043 -0.00040 2.08876 R14 2.91027 0.00037 0.00115 -0.00087 -0.00004 2.91023 R15 2.08995 0.00006 0.00001 0.00010 0.00010 2.09005 R16 2.09262 0.00005 0.00004 -0.00003 0.00002 2.09264 A1 1.85169 0.00001 0.00017 -0.00003 0.00008 1.85176 A2 1.90405 -0.00013 -0.00140 -0.00251 -0.00388 1.90017 A3 1.91480 0.00001 -0.00060 0.00102 0.00049 1.91529 A4 1.94092 0.00000 -0.00015 0.00264 0.00275 1.94367 A5 1.91532 0.00002 0.00057 -0.00094 -0.00018 1.91514 A6 1.93516 0.00008 0.00133 -0.00019 0.00066 1.93583 A7 2.04267 -0.00003 -0.00059 0.00053 0.00012 2.04280 A8 2.08658 0.00007 0.00140 -0.00042 0.00059 2.08717 A9 2.15392 -0.00004 -0.00080 -0.00011 -0.00071 2.15320 A10 2.15139 -0.00002 -0.00060 -0.00026 -0.00056 2.15083 A11 2.09358 0.00003 0.00142 0.00013 0.00094 2.09452 A12 2.03813 -0.00001 -0.00077 0.00011 -0.00037 2.03776 A13 1.89109 -0.00002 -0.00101 0.00044 -0.00010 1.89099 A14 1.93668 0.00004 -0.00030 -0.00119 -0.00106 1.93562 A15 1.96434 -0.00006 0.00181 0.00184 0.00215 1.96649 A16 1.84847 0.00000 0.00084 -0.00106 -0.00045 1.84802 A17 1.90916 -0.00006 -0.00128 0.00025 -0.00082 1.90834 A18 1.91025 0.00010 -0.00009 -0.00043 0.00011 1.91036 A19 1.89345 -0.00005 -0.00140 0.00131 0.00042 1.89387 A20 1.90762 -0.00006 -0.00125 0.00016 -0.00070 1.90692 A21 1.99432 0.00002 0.00230 -0.00149 -0.00068 1.99363 A22 1.84903 0.00003 0.00141 -0.00093 0.00026 1.84930 A23 1.89953 0.00000 -0.00083 0.00079 0.00028 1.89981 A24 1.91419 0.00006 -0.00027 0.00020 0.00049 1.91468 A25 2.00510 0.00002 0.00267 0.00032 0.00091 2.00600 A26 1.89818 0.00001 -0.00096 0.00052 0.00028 1.89846 A27 1.89739 -0.00005 -0.00159 0.00060 -0.00043 1.89695 A28 1.91391 0.00000 -0.00091 -0.00066 -0.00096 1.91295 A29 1.89542 -0.00001 -0.00064 0.00036 0.00035 1.89576 A30 1.84729 0.00003 0.00136 -0.00127 -0.00023 1.84706 D1 1.77943 -0.00002 -0.00315 0.00196 -0.00108 1.77834 D2 -1.36670 -0.00006 -0.00352 0.00205 -0.00147 -1.36818 D3 -0.25698 0.00004 -0.00240 0.00198 -0.00041 -0.25739 D4 2.88007 0.00000 -0.00277 0.00207 -0.00080 2.87927 D5 -2.39313 -0.00004 -0.00395 0.00147 -0.00258 -2.39571 D6 0.74392 -0.00008 -0.00432 0.00156 -0.00297 0.74095 D7 -2.83958 -0.00004 0.00036 -0.00921 -0.00901 -2.84859 D8 -0.83102 -0.00006 0.00060 -0.00951 -0.00884 -0.83986 D9 1.32113 -0.00001 0.00092 -0.01019 -0.00922 1.31190 D10 -0.81163 -0.00001 0.00055 -0.00920 -0.00873 -0.82037 D11 1.19693 -0.00003 0.00079 -0.00950 -0.00856 1.18836 D12 -2.93411 0.00002 0.00111 -0.01018 -0.00895 -2.94306 D13 1.33934 0.00006 0.00164 -0.00663 -0.00492 1.33442 D14 -2.93528 0.00004 0.00188 -0.00693 -0.00475 -2.94003 D15 -0.78314 0.00009 0.00220 -0.00761 -0.00513 -0.78827 D16 -3.13860 0.00009 0.00418 -0.00159 0.00281 -3.13579 D17 0.01741 0.00002 0.00229 0.00028 0.00261 0.02002 D18 -0.00185 0.00005 0.00379 -0.00149 0.00240 0.00055 D19 -3.12903 -0.00002 0.00190 0.00038 0.00220 -3.12683 D20 1.40406 0.00002 0.00045 0.00531 0.00581 1.40986 D21 -2.85677 0.00002 0.00063 0.00363 0.00462 -2.85215 D22 -0.70939 0.00014 0.00158 0.00352 0.00553 -0.70385 D23 -1.72404 -0.00005 -0.00132 0.00707 0.00562 -1.71841 D24 0.29832 -0.00004 -0.00114 0.00539 0.00444 0.30276 D25 2.44571 0.00007 -0.00019 0.00528 0.00535 2.45106 D26 0.59264 -0.00014 -0.00376 -0.00947 -0.01331 0.57934 D27 2.74482 -0.00011 -0.00379 -0.00970 -0.01370 2.73112 D28 -1.53477 -0.00010 -0.00354 -0.01061 -0.01405 -1.54883 D29 -1.51044 -0.00004 -0.00277 -0.01140 -0.01402 -1.52445 D30 0.64174 -0.00002 -0.00280 -0.01164 -0.01441 0.62733 D31 2.64533 0.00000 -0.00255 -0.01254 -0.01476 2.63057 D32 2.75475 -0.00006 -0.00297 -0.01003 -0.01308 2.74167 D33 -1.37626 -0.00003 -0.00300 -0.01026 -0.01348 -1.38974 D34 0.62733 -0.00002 -0.00275 -0.01117 -0.01383 0.61350 D35 0.13099 -0.00001 0.00133 0.01106 0.01248 0.14347 D36 -2.01277 -0.00004 0.00136 0.01065 0.01221 -2.00056 D37 2.25947 -0.00006 0.00061 0.01233 0.01281 2.27228 D38 -1.98814 0.00005 0.00219 0.00979 0.01219 -1.97594 D39 2.15129 0.00002 0.00223 0.00939 0.01192 2.16321 D40 0.14035 -0.00001 0.00147 0.01106 0.01252 0.15287 D41 2.27959 -0.00002 0.00112 0.01035 0.01145 2.29104 D42 0.13583 -0.00005 0.00115 0.00994 0.01117 0.14700 D43 -1.87512 -0.00008 0.00040 0.01162 0.01177 -1.86334 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.023686 0.001800 NO RMS Displacement 0.006124 0.001200 NO Predicted change in Energy=-6.258619D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.345727 0.139016 0.097816 2 1 0 -1.407392 0.084014 1.204893 3 1 0 -0.267591 0.170011 -0.148201 4 6 0 -2.047913 1.380483 -0.366087 5 1 0 -1.426171 2.226046 -0.638155 6 6 0 -3.383713 1.398238 -0.431706 7 1 0 -3.951176 2.261112 -0.763251 8 6 0 -4.171310 0.190230 -0.018182 9 1 0 -4.254365 0.189347 1.090171 10 1 0 -5.208358 0.245649 -0.399488 11 6 0 -1.984110 -1.117305 -0.521446 12 1 0 -1.652144 -1.197430 -1.575411 13 1 0 -1.591802 -2.015331 -0.010190 14 6 0 -3.523599 -1.128551 -0.482411 15 1 0 -3.872172 -1.946986 0.174793 16 1 0 -3.901164 -1.372274 -1.494500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110157 0.000000 3 H 1.106283 1.771272 0.000000 4 C 1.499837 2.135200 2.163854 0.000000 5 H 2.214457 2.825859 2.410320 1.084233 0.000000 6 C 2.453451 2.882964 3.361418 1.337528 2.135382 7 H 3.468875 3.883836 4.280162 2.134398 2.528345 8 C 2.828427 3.024308 3.905936 2.458974 3.473427 9 H 3.073675 2.851230 4.174723 2.899642 3.890236 10 H 3.895973 4.128863 4.947731 3.358180 4.275964 11 C 1.539272 2.180830 2.177827 2.503427 3.391594 12 H 2.163254 3.071172 2.413258 2.874845 3.556642 13 H 2.171043 2.432629 2.558965 3.444743 4.290810 14 C 2.585830 2.965745 3.521299 2.913148 3.959391 15 H 3.277233 3.355773 4.192733 3.833083 4.904896 16 H 3.368935 3.953023 4.170613 3.505071 4.450485 6 7 8 9 10 6 C 0.000000 7 H 1.084661 0.000000 8 C 1.500198 2.211818 0.000000 9 H 2.129686 2.796303 1.111461 0.000000 10 H 2.158432 2.403107 1.106316 1.769847 0.000000 11 C 2.880086 3.916825 2.597454 3.075502 3.502612 12 H 3.323234 4.231627 3.270590 3.974926 4.013967 13 H 3.878282 4.941833 3.393881 3.627761 4.282880 14 C 2.531166 3.428047 1.540850 2.178047 2.175710 15 H 3.434670 4.312106 2.166660 2.355400 2.631129 16 H 3.012146 3.706578 2.166543 3.040384 2.350634 11 12 13 14 15 11 C 0.000000 12 H 1.107909 0.000000 13 H 1.105324 1.767065 0.000000 14 C 1.540025 2.168349 2.177433 0.000000 15 H 2.176672 2.924649 2.288882 1.106009 0.000000 16 H 2.164934 2.257257 2.819548 1.107375 1.765693 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.406003 -0.118210 0.336533 2 1 0 1.373787 -0.126987 1.446188 3 1 0 2.470161 -0.239549 0.059574 4 6 0 0.859339 1.189353 -0.154334 5 1 0 1.578194 1.934794 -0.475465 6 6 0 -0.463812 1.382774 -0.183333 7 1 0 -0.922737 2.301864 -0.531397 8 6 0 -1.390275 0.305228 0.297454 9 1 0 -1.436486 0.352950 1.406928 10 1 0 -2.422785 0.485445 -0.056635 11 6 0 0.587257 -1.298465 -0.216650 12 1 0 0.871125 -1.457762 -1.275662 13 1 0 0.873880 -2.222942 0.317139 14 6 0 -0.938104 -1.103075 -0.134336 15 1 0 -1.370173 -1.845020 0.562866 16 1 0 -1.377417 -1.328421 -1.125548 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6228673 4.5923276 2.5827342 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4895106357 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\TS_finalopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000171 0.000100 0.007177 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.179527866774E-02 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 0.9999 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 0.000473258 -0.000414046 -0.000030791 2 1 0.000093194 -0.000179779 0.000205216 3 1 -0.000282740 0.000141397 -0.000001176 4 6 0.000125843 0.000380928 -0.000339884 5 1 -0.000010561 -0.000019570 0.000003889 6 6 -0.000119249 0.000074066 0.000208677 7 1 -0.000010172 -0.000037922 0.000001869 8 6 -0.000346752 0.000037126 -0.000157044 9 1 0.000039730 0.000017955 -0.000061188 10 1 -0.000028871 0.000002386 -0.000046479 11 6 0.000169924 0.000061581 -0.000040984 12 1 0.000010839 0.000103343 0.000034589 13 1 0.000032237 -0.000061607 0.000069903 14 6 -0.000123235 -0.000165585 0.000114362 15 1 -0.000013589 0.000014964 0.000078312 16 1 -0.000009855 0.000044763 -0.000039272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473258 RMS 0.000157984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443325 RMS 0.000093563 Search for a local minimum. Step number 17 out of a maximum of 99 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 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -5.04D-06 DEPred=-6.26D-06 R= 8.05D-01 TightC=F SS= 1.41D+00 RLast= 6.19D-02 DXNew= 2.5227D-01 1.8585D-01 Trust test= 8.05D-01 RLast= 6.19D-02 DXMaxT set to 1.86D-01 ITU= 1 -1 1 -1 -1 1 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00124 0.00670 0.00996 0.01531 Eigenvalues --- 0.02443 0.02751 0.03231 0.03891 0.04338 Eigenvalues --- 0.04719 0.04971 0.05360 0.05826 0.07154 Eigenvalues --- 0.08552 0.08589 0.09373 0.09889 0.11172 Eigenvalues --- 0.12473 0.14042 0.16042 0.17200 0.19386 Eigenvalues --- 0.20557 0.21430 0.26260 0.26948 0.28954 Eigenvalues --- 0.30998 0.32024 0.32546 0.32807 0.32942 Eigenvalues --- 0.33055 0.33555 0.34735 0.35577 0.37315 Eigenvalues --- 0.40355 0.62140 Eigenvalue 1 is 1.87D-06 Eigenvector: D40 D43 D37 D39 D42 1 0.22846 0.22813 0.22600 0.22083 0.22051 D38 D41 D36 D35 D31 1 0.21947 0.21915 0.21838 0.21702 -0.21493 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.65761510D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.49508 0.47861 1.06142 -1.80863 0.77351 Iteration 1 RMS(Cart)= 0.07044576 RMS(Int)= 0.00290468 Iteration 2 RMS(Cart)= 0.00344464 RMS(Int)= 0.00096054 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00096053 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09789 0.00021 -0.00126 0.00360 0.00234 2.10023 R2 2.09057 -0.00027 0.00070 -0.00294 -0.00224 2.08833 R3 2.83428 0.00044 0.00088 -0.00236 -0.00088 2.83340 R4 2.90880 -0.00007 -0.00090 -0.00296 -0.00374 2.90506 R5 2.04890 -0.00002 0.00000 0.00049 0.00049 2.04939 R6 2.52756 0.00030 -0.00088 0.00023 0.00016 2.52772 R7 2.04971 -0.00003 0.00105 0.00092 0.00197 2.05168 R8 2.83496 0.00011 -0.00013 -0.00156 -0.00146 2.83350 R9 2.10036 -0.00006 0.00038 -0.00014 0.00024 2.10060 R10 2.09063 0.00004 0.00077 0.00142 0.00219 2.09282 R11 2.91179 0.00011 0.00129 0.00018 0.00068 2.91247 R12 2.09365 -0.00004 0.00037 0.00042 0.00080 2.09444 R13 2.08876 0.00009 0.00017 0.00052 0.00069 2.08945 R14 2.91023 0.00031 -0.00036 -0.00114 -0.00235 2.90788 R15 2.09005 0.00004 0.00035 0.00051 0.00087 2.09092 R16 2.09264 0.00003 0.00009 -0.00015 -0.00006 2.09257 A1 1.85176 -0.00002 0.00066 -0.00038 0.00009 1.85185 A2 1.90017 0.00016 0.00368 0.00139 0.00525 1.90542 A3 1.91529 -0.00009 0.00129 0.00245 0.00393 1.91921 A4 1.94367 -0.00008 -0.00165 0.00017 -0.00081 1.94285 A5 1.91514 0.00013 0.00063 0.00323 0.00442 1.91956 A6 1.93583 -0.00010 -0.00429 -0.00652 -0.01218 1.92365 A7 2.04280 0.00001 -0.00096 0.00126 0.00072 2.04351 A8 2.08717 -0.00002 0.00180 -0.00035 0.00057 2.08775 A9 2.15320 0.00001 -0.00084 -0.00094 -0.00137 2.15183 A10 2.15083 -0.00002 -0.00283 -0.00195 -0.00420 2.14663 A11 2.09452 0.00010 0.00640 0.00580 0.01099 2.10551 A12 2.03776 -0.00008 -0.00361 -0.00390 -0.00694 2.03082 A13 1.89099 -0.00001 -0.00381 -0.00433 -0.00711 1.88388 A14 1.93562 0.00003 -0.00309 -0.00421 -0.00639 1.92922 A15 1.96649 -0.00007 0.01074 0.01132 0.01880 1.98529 A16 1.84802 0.00001 -0.00053 -0.00071 -0.00172 1.84630 A17 1.90834 -0.00001 -0.00134 -0.00020 -0.00109 1.90725 A18 1.91036 0.00005 -0.00265 -0.00260 -0.00383 1.90653 A19 1.89387 -0.00005 -0.00062 0.00022 0.00076 1.89463 A20 1.90692 -0.00008 0.00180 0.00335 0.00622 1.91314 A21 1.99363 0.00010 -0.00086 -0.00396 -0.00852 1.98511 A22 1.84930 0.00004 0.00066 0.00011 0.00021 1.84950 A23 1.89981 -0.00006 0.00073 0.00011 0.00168 1.90149 A24 1.91468 0.00003 -0.00158 0.00043 0.00024 1.91492 A25 2.00600 0.00005 0.00512 0.00307 0.00334 2.00935 A26 1.89846 0.00000 -0.00244 -0.00154 -0.00241 1.89605 A27 1.89695 -0.00008 0.00049 0.00123 0.00311 1.90006 A28 1.91295 0.00001 -0.00162 -0.00141 -0.00165 1.91130 A29 1.89576 -0.00002 -0.00205 -0.00078 -0.00132 1.89445 A30 1.84706 0.00004 0.00017 -0.00085 -0.00141 1.84565 D1 1.77834 0.00003 -0.00474 0.00475 0.00027 1.77861 D2 -1.36818 0.00003 -0.00693 -0.00171 -0.00868 -1.37686 D3 -0.25739 0.00001 -0.00682 0.00427 -0.00257 -0.25996 D4 2.87927 0.00000 -0.00902 -0.00220 -0.01152 2.86775 D5 -2.39571 -0.00003 -0.00345 0.00461 0.00088 -2.39483 D6 0.74095 -0.00004 -0.00564 -0.00185 -0.00807 0.73289 D7 -2.84859 0.00007 -0.03114 -0.05404 -0.08561 -2.93420 D8 -0.83986 0.00005 -0.02974 -0.05201 -0.08161 -0.92147 D9 1.31190 0.00010 -0.03104 -0.05170 -0.08264 1.22927 D10 -0.82037 0.00007 -0.02923 -0.05122 -0.08065 -0.90102 D11 1.18836 0.00005 -0.02784 -0.04919 -0.07665 1.11171 D12 -2.94306 0.00010 -0.02914 -0.04888 -0.07768 -3.02073 D13 1.33442 -0.00002 -0.03382 -0.05321 -0.08691 1.24751 D14 -2.94003 -0.00003 -0.03242 -0.05117 -0.08291 -3.02294 D15 -0.78827 0.00002 -0.03372 -0.05086 -0.08393 -0.87220 D16 -3.13579 0.00003 0.00007 0.00535 0.00591 -3.12988 D17 0.02002 -0.00003 0.00545 0.01022 0.01574 0.03576 D18 0.00055 0.00003 -0.00227 -0.00154 -0.00362 -0.00307 D19 -3.12683 -0.00003 0.00310 0.00334 0.00621 -3.12062 D20 1.40986 0.00004 0.03203 0.03246 0.06464 1.47450 D21 -2.85215 0.00006 0.02741 0.02675 0.05500 -2.79715 D22 -0.70385 0.00011 0.02947 0.02846 0.05889 -0.64496 D23 -1.71841 -0.00002 0.03707 0.03702 0.07383 -1.64458 D24 0.30276 0.00001 0.03245 0.03131 0.06420 0.36696 D25 2.45106 0.00005 0.03451 0.03301 0.06808 2.51914 D26 0.57934 -0.00008 -0.06706 -0.07921 -0.14626 0.43307 D27 2.73112 -0.00003 -0.06745 -0.08007 -0.14794 2.58317 D28 -1.54883 -0.00003 -0.06828 -0.08124 -0.14924 -1.69806 D29 -1.52445 -0.00001 -0.06832 -0.08099 -0.14887 -1.67333 D30 0.62733 0.00004 -0.06870 -0.08186 -0.15055 0.47677 D31 2.63057 0.00004 -0.06953 -0.08302 -0.15185 2.47872 D32 2.74167 -0.00005 -0.06544 -0.07858 -0.14408 2.59759 D33 -1.38974 0.00000 -0.06582 -0.07944 -0.14576 -1.53550 D34 0.61350 0.00000 -0.06666 -0.08061 -0.14705 0.46645 D35 0.14347 0.00007 0.06827 0.08842 0.15668 0.30015 D36 -2.00056 0.00003 0.06905 0.08933 0.15874 -1.84182 D37 2.27228 -0.00001 0.07087 0.09154 0.16202 2.43431 D38 -1.97594 0.00010 0.06912 0.09072 0.16020 -1.81574 D39 2.16321 0.00006 0.06989 0.09164 0.16226 2.32547 D40 0.15287 0.00002 0.07171 0.09384 0.16555 0.31841 D41 2.29104 0.00007 0.06879 0.09029 0.15888 2.44992 D42 0.14700 0.00002 0.06957 0.09121 0.16094 0.30795 D43 -1.86334 -0.00002 0.07138 0.09341 0.16423 -1.69911 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.267686 0.001800 NO RMS Displacement 0.070270 0.001200 NO Predicted change in Energy=-4.098301D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.342452 0.126253 0.106126 2 1 0 -1.417075 0.041204 1.211745 3 1 0 -0.262645 0.159967 -0.126518 4 6 0 -2.035360 1.379100 -0.339251 5 1 0 -1.408655 2.229757 -0.583674 6 6 0 -3.369516 1.398983 -0.433238 7 1 0 -3.926240 2.272051 -0.759676 8 6 0 -4.180234 0.195984 -0.054029 9 1 0 -4.344404 0.226319 1.044951 10 1 0 -5.187891 0.246876 -0.510689 11 6 0 -1.985138 -1.101530 -0.559288 12 1 0 -1.712481 -1.103619 -1.633555 13 1 0 -1.550456 -2.024656 -0.133335 14 6 0 -3.518148 -1.143233 -0.432813 15 1 0 -3.806528 -1.904625 0.316446 16 1 0 -3.941485 -1.492563 -1.394561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111393 0.000000 3 H 1.105099 1.771373 0.000000 4 C 1.499369 2.139586 2.161957 0.000000 5 H 2.214709 2.830788 2.409639 1.084490 0.000000 6 C 2.453517 2.891635 3.358852 1.337611 2.134899 7 H 3.468433 3.893467 4.275946 2.132967 2.524084 8 C 2.843153 3.043219 3.918425 2.466090 3.478276 9 H 3.146923 2.937914 4.247058 2.928584 3.909579 10 H 3.896461 4.150678 4.940970 3.354068 4.268462 11 C 1.537294 2.182909 2.178451 2.490876 3.380887 12 H 2.162405 3.081171 2.443325 2.818398 3.507984 13 H 2.174170 2.468766 2.535958 3.444283 4.280530 14 C 2.575985 2.919240 3.520007 2.927384 3.981178 15 H 3.200058 3.208940 4.125272 3.788116 4.863448 16 H 3.409926 3.939278 4.227606 3.604642 4.574760 6 7 8 9 10 6 C 0.000000 7 H 1.085703 0.000000 8 C 1.499423 2.207376 0.000000 9 H 2.123815 2.759812 1.111589 0.000000 10 H 2.154028 2.398977 1.107475 1.769720 0.000000 11 C 2.860937 3.897318 2.599476 3.146888 3.475369 12 H 3.232576 4.130320 3.205257 3.983735 3.893987 13 H 3.888474 4.949580 3.442856 3.776425 4.305018 14 C 2.546557 3.455075 1.541212 2.177649 2.174053 15 H 3.415675 4.314741 2.165517 2.315373 2.687242 16 H 3.100376 3.817804 2.169151 3.011331 2.315254 11 12 13 14 15 11 C 0.000000 12 H 1.108330 0.000000 13 H 1.105688 1.767830 0.000000 14 C 1.538784 2.168821 2.176788 0.000000 15 H 2.174703 2.971388 2.303599 1.106467 0.000000 16 H 2.162841 2.275270 2.755147 1.107342 1.765093 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.386915 -0.262417 0.342674 2 1 0 1.335980 -0.293618 1.452461 3 1 0 2.437145 -0.481681 0.077750 4 6 0 0.978415 1.100292 -0.130887 5 1 0 1.771336 1.778636 -0.426259 6 6 0 -0.319426 1.419147 -0.186935 7 1 0 -0.676595 2.385014 -0.530858 8 6 0 -1.365965 0.443753 0.262099 9 1 0 -1.478301 0.544964 1.363356 10 1 0 -2.352369 0.707404 -0.166850 11 6 0 0.459735 -1.332790 -0.255582 12 1 0 0.684971 -1.430323 -1.336393 13 1 0 0.690483 -2.316598 0.193218 14 6 0 -1.037433 -1.021893 -0.083278 15 1 0 -1.462178 -1.674206 0.703073 16 1 0 -1.563920 -1.296145 -1.018052 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6372134 4.5804866 2.5770485 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4715964764 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\TS_finalopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998839 -0.000102 0.000255 0.048163 Ang= -5.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.187386044320E-02 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9999 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 0.000548374 -0.000200149 0.000970495 2 1 0.000028190 -0.000121953 -0.000578112 3 1 0.000289213 -0.000040614 -0.000086260 4 6 -0.000464897 0.000618696 -0.000474734 5 1 -0.000064900 -0.000073100 0.000157163 6 6 0.000256108 0.000640809 0.000167988 7 1 0.000126162 -0.000139380 -0.000022252 8 6 -0.001054349 0.000174411 -0.000495137 9 1 0.000007057 -0.000150619 0.000053373 10 1 0.000146334 0.000030340 0.000125680 11 6 0.000205648 -0.000613069 -0.000414439 12 1 0.000073777 0.000137995 0.000073840 13 1 -0.000060460 0.000157540 0.000022646 14 6 -0.000070470 -0.000525784 0.000399683 15 1 0.000043243 0.000061725 0.000086923 16 1 -0.000009030 0.000043150 0.000013145 ------------------------------------------------------------------- Cartesian Forces: Max 0.001054349 RMS 0.000344007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000857542 RMS 0.000174602 Search for a local minimum. Step number 18 out of a maximum of 99 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 11 12 17 18 DE= -7.86D-05 DEPred=-4.10D-05 R= 1.92D+00 TightC=F SS= 1.41D+00 RLast= 7.20D-01 DXNew= 3.1256D-01 2.1588D+00 Trust test= 1.92D+00 RLast= 7.20D-01 DXMaxT set to 3.13D-01 ITU= 1 1 -1 1 -1 -1 1 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- -0.00119 0.00003 0.00304 0.01044 0.01496 Eigenvalues --- 0.02490 0.02920 0.03367 0.04027 0.04293 Eigenvalues --- 0.04524 0.04829 0.05367 0.06281 0.07445 Eigenvalues --- 0.08466 0.08566 0.09525 0.09804 0.10638 Eigenvalues --- 0.12506 0.14860 0.15999 0.16783 0.19281 Eigenvalues --- 0.20842 0.21763 0.25265 0.27176 0.28971 Eigenvalues --- 0.30714 0.31769 0.32583 0.32789 0.32914 Eigenvalues --- 0.33054 0.33362 0.34796 0.35545 0.36812 Eigenvalues --- 0.40876 0.59561 Eigenvalue 2 is 2.51D-05 Eigenvector: D32 D34 D33 D29 D31 1 0.24572 0.24349 0.24270 0.24078 0.23856 D30 D26 D28 D27 D23 1 0.23776 0.22977 0.22754 0.22674 -0.20467 Use linear search instead of GDIIS. RFO step: Lambda=-1.23443992D-03 EMin=-1.19230241D-03 I= 1 Eig= -1.19D-03 Dot1= 1.34D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.34D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.24D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06497999 RMS(Int)= 0.00260571 Iteration 2 RMS(Cart)= 0.00275257 RMS(Int)= 0.00067769 Iteration 3 RMS(Cart)= 0.00000425 RMS(Int)= 0.00067768 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10023 -0.00057 0.00000 -0.06079 -0.06079 2.03944 R2 2.08833 0.00030 0.00000 0.04201 0.04201 2.13034 R3 2.83340 0.00086 0.00000 0.00121 0.00160 2.83500 R4 2.90506 0.00035 0.00000 0.05599 0.05518 2.96025 R5 2.04939 -0.00013 0.00000 -0.00374 -0.00374 2.04564 R6 2.52772 0.00007 0.00000 -0.01794 -0.01766 2.51006 R7 2.05168 -0.00017 0.00000 -0.02148 -0.02148 2.03020 R8 2.83350 0.00059 0.00000 0.02124 0.02102 2.85452 R9 2.10060 0.00005 0.00000 0.01728 0.01728 2.11788 R10 2.09282 -0.00018 0.00000 -0.02694 -0.02694 2.06589 R11 2.91247 0.00054 0.00000 0.03137 0.03173 2.94420 R12 2.09444 -0.00005 0.00000 -0.00848 -0.00848 2.08596 R13 2.08945 -0.00015 0.00000 -0.03169 -0.03169 2.05776 R14 2.90788 0.00049 0.00000 -0.01581 -0.01579 2.89209 R15 2.09092 0.00001 0.00000 -0.00542 -0.00542 2.08550 R16 2.09257 -0.00002 0.00000 -0.00563 -0.00563 2.08695 A1 1.85185 0.00001 0.00000 0.02852 0.02833 1.88018 A2 1.90542 0.00008 0.00000 -0.02467 -0.02386 1.88156 A3 1.91921 -0.00013 0.00000 0.01413 0.01364 1.93285 A4 1.94285 0.00010 0.00000 0.05098 0.05079 1.99364 A5 1.91956 0.00003 0.00000 -0.04222 -0.04046 1.87910 A6 1.92365 -0.00009 0.00000 -0.02464 -0.02672 1.89693 A7 2.04351 -0.00009 0.00000 -0.00558 -0.00523 2.03829 A8 2.08775 0.00013 0.00000 -0.00082 -0.00152 2.08622 A9 2.15183 -0.00004 0.00000 0.00630 0.00661 2.15844 A10 2.14663 -0.00006 0.00000 -0.00054 -0.00026 2.14637 A11 2.10551 0.00004 0.00000 -0.02202 -0.02353 2.08198 A12 2.03082 0.00002 0.00000 0.02351 0.02375 2.05457 A13 1.88388 0.00006 0.00000 0.01587 0.01546 1.89934 A14 1.92922 0.00006 0.00000 0.00798 0.00838 1.93761 A15 1.98529 -0.00008 0.00000 -0.00159 -0.00288 1.98241 A16 1.84630 -0.00001 0.00000 -0.01515 -0.01500 1.83131 A17 1.90725 -0.00017 0.00000 -0.04090 -0.04029 1.86696 A18 1.90653 0.00014 0.00000 0.03149 0.03158 1.93810 A19 1.89463 -0.00005 0.00000 0.00772 0.00822 1.90285 A20 1.91314 -0.00007 0.00000 -0.01672 -0.01562 1.89751 A21 1.98511 -0.00001 0.00000 -0.03534 -0.03796 1.94715 A22 1.84950 0.00004 0.00000 0.01721 0.01665 1.86615 A23 1.90149 0.00004 0.00000 0.02397 0.02502 1.92650 A24 1.91492 0.00006 0.00000 0.00721 0.00670 1.92161 A25 2.00935 0.00013 0.00000 -0.01126 -0.01251 1.99684 A26 1.89605 -0.00001 0.00000 0.00984 0.00946 1.90551 A27 1.90006 -0.00011 0.00000 0.00492 0.00589 1.90595 A28 1.91130 0.00000 0.00000 -0.01482 -0.01398 1.89732 A29 1.89445 -0.00007 0.00000 0.01332 0.01330 1.90774 A30 1.84565 0.00006 0.00000 -0.00116 -0.00133 1.84432 D1 1.77861 0.00006 0.00000 0.05894 0.05861 1.83722 D2 -1.37686 0.00010 0.00000 0.05055 0.05002 -1.32684 D3 -0.25996 -0.00006 0.00000 0.00926 0.00833 -0.25164 D4 2.86775 -0.00002 0.00000 0.00087 -0.00026 2.86749 D5 -2.39483 -0.00010 0.00000 0.04528 0.04480 -2.35003 D6 0.73289 -0.00006 0.00000 0.03689 0.03622 0.76910 D7 -2.93420 0.00006 0.00000 -0.13802 -0.13855 -3.07276 D8 -0.92147 0.00004 0.00000 -0.12227 -0.12272 -1.04419 D9 1.22927 0.00006 0.00000 -0.15079 -0.15103 1.07824 D10 -0.90102 0.00001 0.00000 -0.11985 -0.12035 -1.02137 D11 1.11171 -0.00001 0.00000 -0.10410 -0.10451 1.00720 D12 -3.02073 0.00001 0.00000 -0.13262 -0.13282 3.12963 D13 1.24751 0.00010 0.00000 -0.10073 -0.10088 1.14663 D14 -3.02294 0.00008 0.00000 -0.08499 -0.08505 -3.10799 D15 -0.87220 0.00009 0.00000 -0.11351 -0.11336 -0.98556 D16 -3.12988 0.00004 0.00000 0.09858 0.09802 -3.03186 D17 0.03576 -0.00001 0.00000 0.04937 0.04884 0.08460 D18 -0.00307 0.00009 0.00000 0.08954 0.08871 0.08564 D19 -3.12062 0.00003 0.00000 0.04033 0.03952 -3.08109 D20 1.47450 -0.00004 0.00000 -0.10682 -0.10698 1.36753 D21 -2.79715 0.00002 0.00000 -0.11166 -0.11152 -2.90867 D22 -0.64496 0.00018 0.00000 -0.06516 -0.06498 -0.70994 D23 -1.64458 -0.00009 0.00000 -0.15261 -0.15330 -1.79789 D24 0.36696 -0.00003 0.00000 -0.15744 -0.15785 0.20910 D25 2.51914 0.00013 0.00000 -0.11094 -0.11130 2.40784 D26 0.43307 -0.00018 0.00000 -0.02190 -0.02262 0.41045 D27 2.58317 -0.00010 0.00000 -0.04167 -0.04241 2.54077 D28 -1.69806 -0.00010 0.00000 -0.03523 -0.03572 -1.73378 D29 -1.67333 -0.00009 0.00000 -0.01174 -0.01212 -1.68545 D30 0.47677 -0.00001 0.00000 -0.03152 -0.03191 0.44486 D31 2.47872 -0.00001 0.00000 -0.02507 -0.02522 2.45350 D32 2.59759 -0.00006 0.00000 0.01152 0.01134 2.60892 D33 -1.53550 0.00003 0.00000 -0.00825 -0.00845 -1.54395 D34 0.46645 0.00003 0.00000 -0.00181 -0.00176 0.46469 D35 0.30015 0.00012 0.00000 0.10074 0.09962 0.39977 D36 -1.84182 0.00004 0.00000 0.10754 0.10681 -1.73501 D37 2.43431 0.00001 0.00000 0.10956 0.10873 2.54304 D38 -1.81574 0.00016 0.00000 0.09715 0.09699 -1.71875 D39 2.32547 0.00008 0.00000 0.10394 0.10418 2.42966 D40 0.31841 0.00005 0.00000 0.10597 0.10610 0.42452 D41 2.44992 0.00006 0.00000 0.05910 0.05826 2.50818 D42 0.30795 -0.00002 0.00000 0.06589 0.06546 0.37340 D43 -1.69911 -0.00005 0.00000 0.06792 0.06738 -1.63174 Item Value Threshold Converged? Maximum Force 0.000858 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.261752 0.001800 NO RMS Displacement 0.065454 0.001200 NO Predicted change in Energy=-3.507255D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.370004 0.128060 0.148265 2 1 0 -1.540978 0.044170 1.210552 3 1 0 -0.255992 0.105099 -0.022960 4 6 0 -2.040078 1.383552 -0.326489 5 1 0 -1.396644 2.223763 -0.554223 6 6 0 -3.360309 1.406795 -0.470519 7 1 0 -3.887331 2.239585 -0.898189 8 6 0 -4.171008 0.204153 -0.048408 9 1 0 -4.282522 0.216506 1.066696 10 1 0 -5.192108 0.264616 -0.434196 11 6 0 -1.993026 -1.091654 -0.612031 12 1 0 -1.741232 -1.014229 -1.683979 13 1 0 -1.531245 -2.006251 -0.243227 14 6 0 -3.510533 -1.155943 -0.424291 15 1 0 -3.739122 -1.898762 0.359222 16 1 0 -3.976574 -1.543192 -1.347581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079223 0.000000 3 H 1.127328 1.782260 0.000000 4 C 1.500217 2.098937 2.215747 0.000000 5 H 2.210469 2.808182 2.464157 1.082508 0.000000 6 C 2.445275 2.827138 3.395807 1.328268 2.128479 7 H 3.448266 3.843436 4.302171 2.114705 2.514375 8 C 2.808931 2.920211 3.916352 2.451362 3.468684 9 H 3.055175 2.750719 4.172853 2.886436 3.871014 10 H 3.868642 4.010554 4.955785 3.346478 4.272963 11 C 1.566495 2.194595 2.190093 2.492066 3.369125 12 H 2.190834 3.088465 2.493555 2.771542 3.446692 13 H 2.175902 2.513522 2.476406 3.428791 4.243567 14 C 2.560927 2.827035 3.513307 2.936126 3.988461 15 H 3.124937 3.054764 4.036548 3.759061 4.828747 16 H 3.438727 3.872452 4.279511 3.654925 4.634156 6 7 8 9 10 6 C 0.000000 7 H 1.074334 0.000000 8 C 1.510549 2.223867 0.000000 9 H 2.151812 2.847771 1.120733 0.000000 10 H 2.159023 2.412102 1.093222 1.755659 0.000000 11 C 2.851620 3.842842 2.596227 3.125891 3.479256 12 H 3.155194 3.976243 3.172280 3.941963 3.886637 13 H 3.878920 4.899718 3.448506 3.771746 4.312219 14 C 2.567553 3.449082 1.558004 2.168553 2.201314 15 H 3.429093 4.327698 2.185164 2.295683 2.724131 16 H 3.138700 3.810422 2.186062 3.003143 2.362195 11 12 13 14 15 11 C 0.000000 12 H 1.103843 0.000000 13 H 1.088919 1.761809 0.000000 14 C 1.530427 2.176539 2.161802 0.000000 15 H 2.154903 2.991427 2.291118 1.103597 0.000000 16 H 2.163188 2.321577 2.722803 1.104364 1.759542 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070943 -0.883249 0.383134 2 1 0 0.941086 -0.823479 1.452847 3 1 0 1.874398 -1.646696 0.177036 4 6 0 1.387929 0.494734 -0.118198 5 1 0 2.415474 0.687264 -0.399104 6 6 0 0.415736 1.394017 -0.220301 7 1 0 0.559050 2.362447 -0.662790 8 6 0 -0.968332 1.045376 0.274233 9 1 0 -0.987117 1.137303 1.391032 10 1 0 -1.705606 1.770480 -0.080429 11 6 0 -0.244293 -1.378761 -0.308625 12 1 0 -0.059214 -1.497464 -1.390348 13 1 0 -0.493634 -2.364795 0.080361 14 6 0 -1.404853 -0.410165 -0.069606 15 1 0 -2.031462 -0.803710 0.749179 16 1 0 -2.055757 -0.393058 -0.961599 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6675326 4.5409786 2.6049976 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6127327356 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\TS_finalopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.968377 -0.000730 0.000281 0.249490 Ang= -28.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.100553827735E-02 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 1.0000 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 0.006293176 -0.009376188 -0.020545805 2 1 0.000434551 -0.004747373 0.014228659 3 1 -0.011618732 0.004574935 0.001775327 4 6 0.017128116 0.000288454 -0.001351483 5 1 0.000854126 0.001034630 -0.001203127 6 6 -0.012021604 -0.011004758 0.001327264 7 1 -0.004639044 0.003955710 0.000779791 8 6 0.007482623 -0.003278472 0.003970045 9 1 0.001020495 0.002637009 -0.004142070 10 1 -0.003703482 -0.001353452 -0.003838616 11 6 0.004035928 0.015707338 0.007895886 12 1 0.000176770 0.001061101 -0.000332224 13 1 0.003471302 -0.006761127 0.001562947 14 6 -0.006066039 0.006354187 -0.000719373 15 1 -0.002235224 0.000296883 0.001526771 16 1 -0.000612962 0.000611125 -0.000933992 ------------------------------------------------------------------- Cartesian Forces: Max 0.020545805 RMS 0.006691232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014305544 RMS 0.003517328 Search for a local minimum. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 19 18 ITU= 0 1 1 -1 1 -1 -1 1 1 -1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.97782. Iteration 1 RMS(Cart)= 0.06444449 RMS(Int)= 0.00245960 Iteration 2 RMS(Cart)= 0.00264092 RMS(Int)= 0.00001531 Iteration 3 RMS(Cart)= 0.00000442 RMS(Int)= 0.00001469 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001469 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03944 0.01431 0.05944 0.00000 0.05944 2.09888 R2 2.13034 -0.01184 -0.04107 0.00000 -0.04107 2.08927 R3 2.83500 -0.00082 -0.00157 0.00000 -0.00157 2.83342 R4 2.96025 -0.01081 -0.05396 0.00000 -0.05394 2.90630 R5 2.04564 0.00156 0.00366 0.00000 0.00366 2.04931 R6 2.51006 0.01424 0.01726 0.00000 0.01726 2.52732 R7 2.03020 0.00503 0.02101 0.00000 0.02101 2.05120 R8 2.85452 -0.00632 -0.02056 0.00000 -0.02055 2.83397 R9 2.11788 -0.00419 -0.01690 0.00000 -0.01690 2.10098 R10 2.06589 0.00474 0.02634 0.00000 0.02634 2.09223 R11 2.94420 -0.00871 -0.03103 0.00000 -0.03104 2.91316 R12 2.08596 0.00044 0.00829 0.00000 0.00829 2.09425 R13 2.05776 0.00768 0.03098 0.00000 0.03098 2.08874 R14 2.89209 0.00597 0.01544 0.00000 0.01544 2.90753 R15 2.08550 0.00135 0.00530 0.00000 0.00530 2.09080 R16 2.08695 0.00083 0.00550 0.00000 0.00550 2.09245 A1 1.88018 -0.00096 -0.02770 0.00000 -0.02770 1.85248 A2 1.88156 0.00349 0.02333 0.00000 0.02331 1.90487 A3 1.93285 -0.00194 -0.01334 0.00000 -0.01333 1.91953 A4 1.99364 -0.00311 -0.04966 0.00000 -0.04966 1.94398 A5 1.87910 0.00366 0.03956 0.00000 0.03953 1.91863 A6 1.89693 -0.00125 0.02613 0.00000 0.02618 1.92310 A7 2.03829 0.00180 0.00511 0.00000 0.00511 2.04339 A8 2.08622 -0.00323 0.00149 0.00000 0.00150 2.08773 A9 2.15844 0.00142 -0.00646 0.00000 -0.00647 2.15197 A10 2.14637 0.00121 0.00025 0.00000 0.00024 2.14662 A11 2.08198 0.00194 0.02300 0.00000 0.02304 2.10502 A12 2.05457 -0.00315 -0.02323 0.00000 -0.02323 2.03134 A13 1.89934 -0.00078 -0.01512 0.00000 -0.01511 1.88423 A14 1.93761 0.00026 -0.00820 0.00000 -0.00821 1.92940 A15 1.98241 -0.00074 0.00281 0.00000 0.00284 1.98525 A16 1.83131 0.00067 0.01466 0.00000 0.01466 1.84597 A17 1.86696 0.00157 0.03940 0.00000 0.03939 1.90634 A18 1.93810 -0.00082 -0.03088 0.00000 -0.03088 1.90722 A19 1.90285 -0.00095 -0.00804 0.00000 -0.00805 1.89480 A20 1.89751 -0.00135 0.01528 0.00000 0.01525 1.91277 A21 1.94715 0.00343 0.03712 0.00000 0.03718 1.98433 A22 1.86615 0.00046 -0.01628 0.00000 -0.01627 1.84988 A23 1.92650 -0.00187 -0.02446 0.00000 -0.02448 1.90202 A24 1.92161 0.00015 -0.00655 0.00000 -0.00654 1.91507 A25 1.99684 0.00016 0.01223 0.00000 0.01226 2.00910 A26 1.90551 -0.00070 -0.00925 0.00000 -0.00924 1.89627 A27 1.90595 -0.00135 -0.00576 0.00000 -0.00578 1.90017 A28 1.89732 0.00075 0.01367 0.00000 0.01365 1.91097 A29 1.90774 0.00090 -0.01300 0.00000 -0.01300 1.89474 A30 1.84432 0.00025 0.00130 0.00000 0.00131 1.84563 D1 1.83722 0.00042 -0.05731 0.00000 -0.05730 1.77992 D2 -1.32684 0.00012 -0.04891 0.00000 -0.04890 -1.37574 D3 -0.25164 0.00114 -0.00814 0.00000 -0.00812 -0.25976 D4 2.86749 0.00084 0.00026 0.00000 0.00028 2.86777 D5 -2.35003 -0.00060 -0.04381 0.00000 -0.04380 -2.39382 D6 0.76910 -0.00090 -0.03541 0.00000 -0.03540 0.73370 D7 -3.07276 0.00149 0.13548 0.00000 0.13549 -2.93727 D8 -1.04419 0.00078 0.12000 0.00000 0.12001 -0.92418 D9 1.07824 0.00225 0.14768 0.00000 0.14769 1.22592 D10 -1.02137 0.00142 0.11768 0.00000 0.11769 -0.90368 D11 1.00720 0.00071 0.10220 0.00000 0.10221 1.10940 D12 3.12963 0.00218 0.12988 0.00000 0.12988 -3.02368 D13 1.14663 -0.00086 0.09864 0.00000 0.09865 1.24528 D14 -3.10799 -0.00157 0.08316 0.00000 0.08316 -3.02483 D15 -0.98556 -0.00010 0.11084 0.00000 0.11084 -0.87472 D16 -3.03186 -0.00001 -0.09585 0.00000 -0.09584 -3.12769 D17 0.08460 0.00002 -0.04776 0.00000 -0.04775 0.03686 D18 0.08564 -0.00033 -0.08674 0.00000 -0.08672 -0.00108 D19 -3.08109 -0.00030 -0.03865 0.00000 -0.03863 -3.11972 D20 1.36753 0.00163 0.10460 0.00000 0.10461 1.47213 D21 -2.90867 0.00213 0.10905 0.00000 0.10905 -2.79962 D22 -0.70994 0.00065 0.06353 0.00000 0.06353 -0.64641 D23 -1.79789 0.00171 0.14990 0.00000 0.14992 -1.64797 D24 0.20910 0.00221 0.15435 0.00000 0.15436 0.36346 D25 2.40784 0.00073 0.10883 0.00000 0.10884 2.51668 D26 0.41045 0.00089 0.02212 0.00000 0.02213 0.43259 D27 2.54077 0.00145 0.04147 0.00000 0.04148 2.58225 D28 -1.73378 0.00063 0.03493 0.00000 0.03494 -1.69885 D29 -1.68545 0.00124 0.01185 0.00000 0.01186 -1.67359 D30 0.44486 0.00180 0.03120 0.00000 0.03121 0.47608 D31 2.45350 0.00098 0.02466 0.00000 0.02467 2.47817 D32 2.60892 -0.00002 -0.01109 0.00000 -0.01108 2.59784 D33 -1.54395 0.00054 0.00826 0.00000 0.00827 -1.53568 D34 0.46469 -0.00028 0.00172 0.00000 0.00172 0.46641 D35 0.39977 0.00073 -0.09741 0.00000 -0.09739 0.30238 D36 -1.73501 0.00096 -0.10444 0.00000 -0.10443 -1.83944 D37 2.54304 -0.00023 -0.10632 0.00000 -0.10630 2.43673 D38 -1.71875 0.00091 -0.09484 0.00000 -0.09484 -1.81359 D39 2.42966 0.00114 -0.10187 0.00000 -0.10188 2.32778 D40 0.42452 -0.00005 -0.10375 0.00000 -0.10375 0.32076 D41 2.50818 0.00138 -0.05697 0.00000 -0.05695 2.45123 D42 0.37340 0.00162 -0.06400 0.00000 -0.06399 0.30941 D43 -1.63174 0.00043 -0.06588 0.00000 -0.06587 -1.69761 Item Value Threshold Converged? Maximum Force 0.014306 0.000450 NO RMS Force 0.003517 0.000300 NO Maximum Displacement 0.255870 0.001800 NO RMS Displacement 0.064014 0.001200 NO Predicted change in Energy=-5.088486D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.343007 0.126313 0.107053 2 1 0 -1.419836 0.041291 1.211804 3 1 0 -0.262375 0.158817 -0.124270 4 6 0 -2.035445 1.379213 -0.338957 5 1 0 -1.408372 2.229647 -0.583017 6 6 0 -3.369312 1.399175 -0.434043 7 1 0 -3.925442 2.271441 -0.762789 8 6 0 -4.180030 0.196159 -0.053905 9 1 0 -4.343054 0.226080 1.045462 10 1 0 -5.188038 0.247259 -0.508999 11 6 0 -1.985298 -1.101369 -0.560442 12 1 0 -1.713092 -1.101679 -1.634723 13 1 0 -1.549998 -2.024344 -0.135763 14 6 0 -3.517999 -1.143525 -0.432627 15 1 0 -3.805091 -1.904530 0.317426 16 1 0 -3.942317 -1.493679 -1.393567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110679 0.000000 3 H 1.105592 1.771616 0.000000 4 C 1.499384 2.138661 2.163154 0.000000 5 H 2.214606 2.830268 2.410828 1.084446 0.000000 6 C 2.453339 2.890176 3.359688 1.337401 2.134751 7 H 3.468021 3.892384 4.276558 2.132556 2.523827 8 C 2.842444 3.040506 3.918466 2.465789 3.478091 9 H 3.144972 2.933773 4.245556 2.927694 3.908783 10 H 3.895948 4.147642 4.941457 3.353964 4.268631 11 C 1.537950 2.183180 2.178711 2.490954 3.380683 12 H 2.163033 3.081412 2.444361 2.817401 3.506661 13 H 2.174197 2.469763 2.534620 3.444001 4.279782 14 C 2.575720 2.917230 3.519982 2.927618 3.981385 15 H 3.198505 3.205553 4.123510 3.787539 4.862764 16 H 3.410666 3.937893 4.228928 3.605811 4.576136 6 7 8 9 10 6 C 0.000000 7 H 1.085451 0.000000 8 C 1.499672 2.207743 0.000000 9 H 2.124444 2.761825 1.111792 0.000000 10 H 2.154134 2.399140 1.107159 1.769405 0.000000 11 C 2.860802 3.896274 2.599424 3.146437 3.475483 12 H 3.230940 4.127070 3.204552 3.982843 3.893859 13 H 3.888362 4.948704 3.443023 3.776356 4.305209 14 C 2.547044 3.454998 1.541580 2.177449 2.174659 15 H 3.416003 4.315099 2.165954 2.314938 2.688068 16 H 3.101230 3.817630 2.169506 3.011151 2.316279 11 12 13 14 15 11 C 0.000000 12 H 1.108231 0.000000 13 H 1.105316 1.767708 0.000000 14 C 1.538599 2.168980 2.176465 0.000000 15 H 2.174251 2.971854 2.303298 1.106404 0.000000 16 H 2.162851 2.276239 2.754427 1.107276 1.764972 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.384815 -0.270835 0.343555 2 1 0 1.331601 -0.301220 1.452542 3 1 0 2.434218 -0.497923 0.079893 4 6 0 0.985172 1.094304 -0.130609 5 1 0 1.782575 1.767438 -0.425673 6 6 0 -0.310416 1.421166 -0.187667 7 1 0 -0.661317 2.388240 -0.533844 8 6 0 -1.362911 0.452279 0.262365 9 1 0 -1.473504 0.553515 1.364000 10 1 0 -2.347930 0.722370 -0.164941 11 6 0 0.451309 -1.335498 -0.256737 12 1 0 0.675829 -1.432580 -1.337635 13 1 0 0.676583 -2.320759 0.190739 14 6 0 -1.043646 -1.015809 -0.082971 15 1 0 -1.470993 -1.665386 0.704146 16 1 0 -1.573005 -1.287334 -1.016840 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6372390 4.5801325 2.5775657 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4738801234 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\TS_finalopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000014 0.000000 0.003096 Ang= -0.35 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.969145 0.000716 -0.000280 -0.246491 Ang= 28.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.187534214851E-02 A.U. after 7 cycles NFock= 6 Conv=0.37D-08 -V/T= 0.9999 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 0.000634490 -0.000430592 0.000495383 2 1 0.000063995 -0.000222136 -0.000265806 3 1 0.000015261 0.000053358 -0.000028458 4 6 -0.000083092 0.000602132 -0.000511152 5 1 -0.000045638 -0.000048116 0.000126291 6 6 -0.000015778 0.000376258 0.000186765 7 1 0.000022489 -0.000052304 0.000009640 8 6 -0.000867377 0.000099993 -0.000386808 9 1 0.000036208 -0.000087626 -0.000041486 10 1 0.000069378 -0.000002707 0.000033996 11 6 0.000311982 -0.000212754 -0.000236308 12 1 0.000078055 0.000158925 0.000065288 13 1 0.000010480 0.000006550 0.000064027 14 6 -0.000199980 -0.000364805 0.000380320 15 1 -0.000010351 0.000068668 0.000116252 16 1 -0.000020122 0.000055156 -0.000007944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867377 RMS 0.000262163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000815082 RMS 0.000151067 Search for a local minimum. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 19 18 20 ITU= 0 0 1 1 -1 1 -1 -1 1 1 -1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00101 0.00006 0.00781 0.00918 0.01280 Eigenvalues --- 0.02701 0.02852 0.03375 0.03936 0.04388 Eigenvalues --- 0.04713 0.05343 0.05636 0.06861 0.07812 Eigenvalues --- 0.08469 0.08719 0.09525 0.09716 0.11492 Eigenvalues --- 0.12502 0.15897 0.16066 0.19003 0.19820 Eigenvalues --- 0.20994 0.23415 0.25874 0.27948 0.28894 Eigenvalues --- 0.30722 0.31145 0.32646 0.32805 0.32962 Eigenvalues --- 0.33121 0.33382 0.34774 0.35583 0.36744 Eigenvalues --- 0.42196 0.59935 RFO step: Lambda=-1.06517907D-03 EMin=-1.00722250D-03 I= 1 Eig= -1.01D-03 Dot1= -1.48D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.48D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 3.03D-06. Quartic linear search produced a step of -0.00120. Iteration 1 RMS(Cart)= 0.06786307 RMS(Int)= 0.00246056 Iteration 2 RMS(Cart)= 0.00296757 RMS(Int)= 0.00057718 Iteration 3 RMS(Cart)= 0.00000362 RMS(Int)= 0.00057717 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09888 -0.00025 0.00000 0.02718 0.02718 2.12606 R2 2.08927 0.00002 0.00000 -0.02898 -0.02898 2.06029 R3 2.83342 0.00082 0.00000 -0.00203 -0.00173 2.83169 R4 2.90630 0.00007 0.00000 0.01009 0.01026 2.91656 R5 2.04931 -0.00009 0.00000 0.00289 0.00289 2.05220 R6 2.52732 0.00038 0.00000 -0.01113 -0.01101 2.51631 R7 2.05120 -0.00006 0.00000 -0.01529 -0.01529 2.03591 R8 2.83397 0.00042 0.00000 -0.00936 -0.00953 2.82444 R9 2.10098 -0.00005 0.00000 0.00218 0.00218 2.10316 R10 2.09223 -0.00008 0.00000 -0.01984 -0.01984 2.07239 R11 2.91316 0.00032 0.00000 0.01788 0.01758 2.93075 R12 2.09425 -0.00004 0.00000 -0.00873 -0.00873 2.08552 R13 2.08874 0.00002 0.00000 -0.00941 -0.00941 2.07934 R14 2.90753 0.00061 0.00000 -0.01250 -0.01260 2.89493 R15 2.09080 0.00003 0.00000 -0.00703 -0.00703 2.08377 R16 2.09245 0.00000 0.00000 -0.00419 -0.00419 2.08826 A1 1.85248 -0.00001 0.00000 0.00024 0.00000 1.85249 A2 1.90487 0.00016 0.00000 -0.00576 -0.00569 1.89918 A3 1.91953 -0.00017 0.00000 0.00296 0.00293 1.92245 A4 1.94398 0.00003 0.00000 -0.02047 -0.02022 1.92377 A5 1.91863 0.00011 0.00000 0.00827 0.00880 1.92743 A6 1.92310 -0.00012 0.00000 0.01419 0.01344 1.93654 A7 2.04339 -0.00005 0.00000 -0.00548 -0.00523 2.03816 A8 2.08773 0.00006 0.00000 0.02424 0.02278 2.11051 A9 2.15197 -0.00001 0.00000 -0.01817 -0.01789 2.13409 A10 2.14662 -0.00003 0.00000 -0.00991 -0.00937 2.13724 A11 2.10502 0.00008 0.00000 0.02385 0.02201 2.12703 A12 2.03134 -0.00005 0.00000 -0.01313 -0.01259 2.01874 A13 1.88423 0.00004 0.00000 0.00013 0.00089 1.88512 A14 1.92940 0.00007 0.00000 -0.02088 -0.02020 1.90920 A15 1.98525 -0.00010 0.00000 0.01376 0.01139 1.99664 A16 1.84597 0.00000 0.00000 0.00708 0.00680 1.85276 A17 1.90634 -0.00012 0.00000 -0.01492 -0.01435 1.89199 A18 1.90722 0.00011 0.00000 0.01409 0.01498 1.92220 A19 1.89480 -0.00007 0.00000 0.00839 0.00894 1.90374 A20 1.91277 -0.00010 0.00000 -0.01911 -0.01859 1.89418 A21 1.98433 0.00006 0.00000 0.01043 0.00864 1.99297 A22 1.84988 0.00005 0.00000 0.02022 0.02002 1.86991 A23 1.90202 0.00000 0.00000 -0.00661 -0.00624 1.89578 A24 1.91507 0.00006 0.00000 -0.01217 -0.01160 1.90347 A25 2.00910 0.00014 0.00000 0.01956 0.01726 2.02636 A26 1.89627 -0.00003 0.00000 0.00792 0.00877 1.90504 A27 1.90017 -0.00014 0.00000 -0.01514 -0.01444 1.88573 A28 1.91097 0.00002 0.00000 -0.02836 -0.02767 1.88330 A29 1.89474 -0.00005 0.00000 0.00074 0.00149 1.89623 A30 1.84563 0.00006 0.00000 0.01521 0.01487 1.86050 D1 1.77992 0.00007 0.00000 -0.13340 -0.13342 1.64650 D2 -1.37574 0.00010 0.00000 -0.08875 -0.08869 -1.46443 D3 -0.25976 -0.00004 0.00000 -0.11813 -0.11845 -0.37821 D4 2.86777 0.00000 0.00000 -0.07348 -0.07372 2.79405 D5 -2.39382 -0.00011 0.00000 -0.12456 -0.12502 -2.51885 D6 0.73370 -0.00008 0.00000 -0.07990 -0.08030 0.65341 D7 -2.93727 0.00009 0.00000 0.05396 0.05377 -2.88349 D8 -0.92418 0.00006 0.00000 0.07236 0.07237 -0.85182 D9 1.22592 0.00010 0.00000 0.04946 0.04944 1.27537 D10 -0.90368 0.00004 0.00000 0.06084 0.06075 -0.84293 D11 1.10940 0.00001 0.00000 0.07924 0.07935 1.18875 D12 -3.02368 0.00005 0.00000 0.05634 0.05642 -2.96726 D13 1.24528 0.00008 0.00000 0.05019 0.05031 1.29559 D14 -3.02483 0.00004 0.00000 0.06859 0.06890 -2.95592 D15 -0.87472 0.00009 0.00000 0.04568 0.04598 -0.82874 D16 -3.12769 0.00004 0.00000 0.05133 0.05146 -3.07623 D17 0.03686 -0.00001 0.00000 0.00810 0.00790 0.04476 D18 -0.00108 0.00008 0.00000 0.09903 0.09882 0.09774 D19 -3.11972 0.00003 0.00000 0.05580 0.05526 -3.06446 D20 1.47213 0.00000 0.00000 0.09266 0.09266 1.56479 D21 -2.79962 0.00006 0.00000 0.09002 0.09053 -2.70909 D22 -0.64641 0.00019 0.00000 0.10260 0.10291 -0.54350 D23 -1.64797 -0.00005 0.00000 0.05218 0.05188 -1.59609 D24 0.36346 0.00002 0.00000 0.04954 0.04975 0.41322 D25 2.51668 0.00014 0.00000 0.06212 0.06213 2.57881 D26 0.43259 -0.00016 0.00000 -0.13220 -0.13234 0.30025 D27 2.58225 -0.00007 0.00000 -0.14937 -0.14959 2.43266 D28 -1.69885 -0.00008 0.00000 -0.13519 -0.13509 -1.83394 D29 -1.67359 -0.00006 0.00000 -0.13082 -0.13065 -1.80423 D30 0.47608 0.00003 0.00000 -0.14799 -0.14790 0.32817 D31 2.47817 0.00002 0.00000 -0.13381 -0.13340 2.34476 D32 2.59784 -0.00006 0.00000 -0.13880 -0.13896 2.45888 D33 -1.53568 0.00004 0.00000 -0.15597 -0.15621 -1.69189 D34 0.46641 0.00002 0.00000 -0.14179 -0.14171 0.32470 D35 0.30238 0.00013 0.00000 0.06136 0.06125 0.36363 D36 -1.83944 0.00006 0.00000 0.05904 0.05923 -1.78021 D37 2.43673 0.00000 0.00000 0.05574 0.05554 2.49227 D38 -1.81359 0.00018 0.00000 0.04842 0.04852 -1.76507 D39 2.32778 0.00011 0.00000 0.04610 0.04649 2.37427 D40 0.32076 0.00005 0.00000 0.04280 0.04280 0.36357 D41 2.45123 0.00009 0.00000 0.03465 0.03447 2.48570 D42 0.30941 0.00002 0.00000 0.03233 0.03245 0.34186 D43 -1.69761 -0.00004 0.00000 0.02904 0.02876 -1.66885 Item Value Threshold Converged? Maximum Force 0.000815 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.251892 0.001800 NO RMS Displacement 0.067547 0.001200 NO Predicted change in Energy=-3.118882D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.317886 0.118835 0.071170 2 1 0 -1.315877 0.019968 1.191880 3 1 0 -0.271703 0.179732 -0.229580 4 6 0 -2.038193 1.378858 -0.301532 5 1 0 -1.428368 2.264660 -0.452570 6 6 0 -3.365642 1.403686 -0.403269 7 1 0 -3.904459 2.278904 -0.726336 8 6 0 -4.203007 0.203612 -0.099046 9 1 0 -4.462262 0.230253 0.982953 10 1 0 -5.152957 0.275307 -0.642294 11 6 0 -1.992034 -1.112630 -0.569948 12 1 0 -1.754138 -1.133970 -1.647402 13 1 0 -1.558404 -2.020345 -0.124120 14 6 0 -3.514471 -1.152110 -0.404304 15 1 0 -3.749341 -1.866748 0.401950 16 1 0 -3.959964 -1.561744 -1.328908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.125064 0.000000 3 H 1.090257 1.770981 0.000000 4 C 1.498468 2.144435 2.136251 0.000000 5 H 2.211578 2.784872 2.394686 1.085977 0.000000 6 C 2.463583 2.942909 3.331770 1.331573 2.120552 7 H 3.462986 3.934857 4.224951 2.115062 2.491220 8 C 2.891380 3.167923 3.933543 2.471562 3.474410 9 H 3.275799 3.160317 4.362748 2.974105 3.924800 10 H 3.904008 4.260584 4.899603 3.322001 4.226829 11 C 1.543377 2.200909 2.178437 2.506329 3.426016 12 H 2.171020 3.095992 2.435908 2.864673 3.617242 13 H 2.161499 2.439991 2.550895 3.437478 4.299542 14 C 2.581930 2.958951 3.509969 2.931852 4.003559 15 H 3.156569 3.178905 4.084223 3.735890 4.815149 16 H 3.430035 3.980877 4.224279 3.660033 4.671008 6 7 8 9 10 6 C 0.000000 7 H 1.077359 0.000000 8 C 1.494627 2.188484 0.000000 9 H 2.121587 2.725764 1.112944 0.000000 10 H 2.127173 2.362247 1.096660 1.766499 0.000000 11 C 2.871659 3.896708 2.615844 3.211987 3.452975 12 H 3.253384 4.137626 3.191158 4.014200 3.814220 13 H 3.881756 4.934591 3.455508 3.837081 4.296432 14 C 2.560126 3.468091 1.550886 2.175711 2.186045 15 H 3.389889 4.299247 2.177889 2.289811 2.765680 16 H 3.162879 3.888027 2.165204 2.967871 2.295523 11 12 13 14 15 11 C 0.000000 12 H 1.103611 0.000000 13 H 1.100338 1.773235 0.000000 14 C 1.531931 2.155086 2.158364 0.000000 15 H 2.145090 2.952565 2.258439 1.102686 0.000000 16 H 2.156496 2.269383 2.725678 1.105059 1.770102 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428713 -0.142251 0.302073 2 1 0 1.459932 -0.192115 1.425598 3 1 0 2.461307 -0.238268 -0.034365 4 6 0 0.872014 1.187350 -0.107383 5 1 0 1.589982 1.973917 -0.319939 6 6 0 -0.442746 1.389410 -0.167924 7 1 0 -0.869977 2.315467 -0.515190 8 6 0 -1.422721 0.329599 0.219836 9 1 0 -1.634646 0.438069 1.307019 10 1 0 -2.374178 0.507310 -0.295734 11 6 0 0.570134 -1.296191 -0.257636 12 1 0 0.761803 -1.396294 -1.339856 13 1 0 0.893491 -2.234712 0.217088 14 6 0 -0.936218 -1.119547 -0.041960 15 1 0 -1.234863 -1.759885 0.804618 16 1 0 -1.467911 -1.503708 -0.931274 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6153752 4.5764198 2.5425360 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3459138093 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\TS_finalopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998833 0.002095 -0.002243 -0.048197 Ang= 5.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.950590877210E-03 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 1.0000 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 -0.007788498 -0.000992773 0.006879350 2 1 -0.000667201 -0.000287795 -0.007103295 3 1 0.007564009 -0.001419459 -0.001857697 4 6 0.006038453 0.001568503 0.003319616 5 1 0.001162738 -0.000710293 -0.001830298 6 6 -0.002427349 -0.002262165 -0.002686209 7 1 -0.002856620 0.005092884 0.000411372 8 6 0.005126002 -0.006035856 0.003252454 9 1 -0.000263843 0.000364685 -0.000477553 10 1 -0.004722323 -0.002088962 -0.002259028 11 6 0.003424392 0.006387193 0.002330540 12 1 0.001985433 0.000456050 -0.001515400 13 1 0.001992407 -0.003104378 -0.000452486 14 6 -0.004776527 0.004816573 0.001057757 15 1 -0.003230364 -0.000517672 0.001459791 16 1 -0.000560709 -0.001266534 -0.000528913 ------------------------------------------------------------------- Cartesian Forces: Max 0.007788498 RMS 0.003464523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007691405 RMS 0.002056451 Search for a local minimum. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 19 18 21 20 ITU= 0 0 0 1 1 -1 1 -1 -1 1 1 -1 1 1 1 1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.93361. Iteration 1 RMS(Cart)= 0.06251082 RMS(Int)= 0.00209138 Iteration 2 RMS(Cart)= 0.00260711 RMS(Int)= 0.00003582 Iteration 3 RMS(Cart)= 0.00000323 RMS(Int)= 0.00003570 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.12606 -0.00705 -0.02538 0.00000 -0.02538 2.10068 R2 2.06029 0.00769 0.02706 0.00000 0.02706 2.08734 R3 2.83169 0.00015 0.00162 0.00000 0.00160 2.83329 R4 2.91656 -0.00311 -0.00957 0.00000 -0.00958 2.90697 R5 2.05220 0.00033 -0.00270 0.00000 -0.00270 2.04950 R6 2.51631 0.00742 0.01028 0.00000 0.01027 2.52658 R7 2.03591 0.00544 0.01428 0.00000 0.01428 2.05019 R8 2.82444 0.00422 0.00890 0.00000 0.00891 2.83335 R9 2.10316 -0.00039 -0.00203 0.00000 -0.00203 2.10113 R10 2.07239 0.00507 0.01852 0.00000 0.01852 2.09091 R11 2.93075 -0.00489 -0.01642 0.00000 -0.01640 2.91435 R12 2.08552 0.00190 0.00815 0.00000 0.00815 2.09367 R13 2.07934 0.00316 0.00878 0.00000 0.00878 2.08812 R14 2.89493 0.00646 0.01176 0.00000 0.01177 2.90670 R15 2.08377 0.00209 0.00656 0.00000 0.00656 2.09033 R16 2.08826 0.00114 0.00391 0.00000 0.00391 2.09217 A1 1.85249 0.00031 0.00000 0.00000 0.00001 1.85250 A2 1.89918 0.00032 0.00531 0.00000 0.00531 1.90449 A3 1.92245 -0.00093 -0.00273 0.00000 -0.00273 1.91973 A4 1.92377 0.00099 0.01888 0.00000 0.01886 1.94263 A5 1.92743 -0.00126 -0.00822 0.00000 -0.00825 1.91918 A6 1.93654 0.00057 -0.01255 0.00000 -0.01251 1.92404 A7 2.03816 -0.00044 0.00488 0.00000 0.00486 2.04303 A8 2.11051 -0.00111 -0.02127 0.00000 -0.02118 2.08933 A9 2.13409 0.00158 0.01670 0.00000 0.01668 2.15077 A10 2.13724 0.00031 0.00875 0.00000 0.00872 2.14596 A11 2.12703 -0.00068 -0.02055 0.00000 -0.02044 2.10659 A12 2.01874 0.00038 0.01176 0.00000 0.01172 2.03047 A13 1.88512 0.00009 -0.00083 0.00000 -0.00087 1.88425 A14 1.90920 0.00117 0.01886 0.00000 0.01882 1.92802 A15 1.99664 0.00031 -0.01063 0.00000 -0.01049 1.98616 A16 1.85276 -0.00006 -0.00635 0.00000 -0.00633 1.84643 A17 1.89199 0.00004 0.01340 0.00000 0.01337 1.90536 A18 1.92220 -0.00156 -0.01398 0.00000 -0.01404 1.90816 A19 1.90374 -0.00113 -0.00834 0.00000 -0.00838 1.89536 A20 1.89418 -0.00020 0.01735 0.00000 0.01732 1.91150 A21 1.99297 0.00094 -0.00807 0.00000 -0.00795 1.98501 A22 1.86991 -0.00049 -0.01869 0.00000 -0.01868 1.85123 A23 1.89578 0.00105 0.00583 0.00000 0.00581 1.90158 A24 1.90347 -0.00025 0.01083 0.00000 0.01080 1.91427 A25 2.02636 0.00006 -0.01611 0.00000 -0.01597 2.01038 A26 1.90504 -0.00148 -0.00819 0.00000 -0.00824 1.89680 A27 1.88573 0.00007 0.01349 0.00000 0.01344 1.89917 A28 1.88330 0.00157 0.02583 0.00000 0.02579 1.90909 A29 1.89623 0.00020 -0.00139 0.00000 -0.00144 1.89480 A30 1.86050 -0.00048 -0.01388 0.00000 -0.01386 1.84663 D1 1.64650 0.00111 0.12456 0.00000 0.12456 1.77106 D2 -1.46443 0.00013 0.08280 0.00000 0.08280 -1.38163 D3 -0.37821 0.00000 0.11059 0.00000 0.11061 -0.26760 D4 2.79405 -0.00098 0.06883 0.00000 0.06884 2.86289 D5 -2.51885 0.00053 0.11672 0.00000 0.11675 -2.40209 D6 0.65341 -0.00045 0.07496 0.00000 0.07499 0.72840 D7 -2.88349 0.00093 -0.05020 0.00000 -0.05019 -2.93368 D8 -0.85182 -0.00038 -0.06756 0.00000 -0.06756 -0.91938 D9 1.27537 -0.00022 -0.04616 0.00000 -0.04616 1.22921 D10 -0.84293 -0.00001 -0.05672 0.00000 -0.05671 -0.89964 D11 1.18875 -0.00132 -0.07408 0.00000 -0.07408 1.11466 D12 -2.96726 -0.00116 -0.05267 0.00000 -0.05268 -3.01993 D13 1.29559 0.00077 -0.04697 0.00000 -0.04698 1.24861 D14 -2.95592 -0.00054 -0.06433 0.00000 -0.06435 -3.02027 D15 -0.82874 -0.00038 -0.04293 0.00000 -0.04295 -0.87169 D16 -3.07623 -0.00015 -0.04804 0.00000 -0.04805 -3.12429 D17 0.04476 0.00021 -0.00738 0.00000 -0.00737 0.03739 D18 0.09774 -0.00116 -0.09226 0.00000 -0.09225 0.00549 D19 -3.06446 -0.00079 -0.05160 0.00000 -0.05156 -3.11602 D20 1.56479 0.00042 -0.08651 0.00000 -0.08651 1.47828 D21 -2.70909 0.00101 -0.08452 0.00000 -0.08455 -2.79365 D22 -0.54350 0.00010 -0.09607 0.00000 -0.09610 -0.63960 D23 -1.59609 0.00076 -0.04844 0.00000 -0.04842 -1.64450 D24 0.41322 0.00135 -0.04645 0.00000 -0.04646 0.36675 D25 2.57881 0.00044 -0.05800 0.00000 -0.05801 2.52080 D26 0.30025 0.00030 0.12355 0.00000 0.12357 0.42382 D27 2.43266 0.00124 0.13966 0.00000 0.13968 2.57233 D28 -1.83394 -0.00006 0.12612 0.00000 0.12612 -1.70782 D29 -1.80423 -0.00005 0.12198 0.00000 0.12197 -1.68227 D30 0.32817 0.00089 0.13808 0.00000 0.13808 0.46625 D31 2.34476 -0.00042 0.12455 0.00000 0.12452 2.46929 D32 2.45888 0.00084 0.12973 0.00000 0.12975 2.58863 D33 -1.69189 0.00179 0.14584 0.00000 0.14586 -1.54604 D34 0.32470 0.00048 0.13231 0.00000 0.13230 0.45700 D35 0.36363 0.00009 -0.05719 0.00000 -0.05718 0.30645 D36 -1.78021 0.00075 -0.05530 0.00000 -0.05531 -1.83552 D37 2.49227 0.00038 -0.05185 0.00000 -0.05184 2.44043 D38 -1.76507 0.00014 -0.04530 0.00000 -0.04531 -1.81038 D39 2.37427 0.00080 -0.04341 0.00000 -0.04343 2.33084 D40 0.36357 0.00043 -0.03996 0.00000 -0.03996 0.32361 D41 2.48570 0.00028 -0.03219 0.00000 -0.03218 2.45353 D42 0.34186 0.00094 -0.03030 0.00000 -0.03030 0.31156 D43 -1.66885 0.00057 -0.02685 0.00000 -0.02683 -1.69568 Item Value Threshold Converged? Maximum Force 0.007691 0.000450 NO RMS Force 0.002056 0.000300 NO Maximum Displacement 0.234695 0.001800 NO RMS Displacement 0.063026 0.001200 NO Predicted change in Energy=-1.867502D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.341202 0.125784 0.104698 2 1 0 -1.412812 0.039838 1.210689 3 1 0 -0.262709 0.160113 -0.131431 4 6 0 -2.035588 1.379246 -0.336439 5 1 0 -1.409628 2.232327 -0.574490 6 6 0 -3.369027 1.399534 -0.431973 7 1 0 -3.923970 2.272020 -0.760369 8 6 0 -4.181708 0.196666 -0.056889 9 1 0 -4.351207 0.226378 1.041582 10 1 0 -5.186092 0.249171 -0.518099 11 6 0 -1.985724 -1.102112 -0.561068 12 1 0 -1.715813 -1.103798 -1.635610 13 1 0 -1.550572 -2.024117 -0.134991 14 6 0 -3.517775 -1.144167 -0.430738 15 1 0 -3.801400 -1.902277 0.323191 16 1 0 -3.943480 -1.498337 -1.389421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111634 0.000000 3 H 1.104574 1.771578 0.000000 4 C 1.499313 2.139035 2.161346 0.000000 5 H 2.214386 2.827346 2.409523 1.084548 0.000000 6 C 2.454084 2.893767 3.357931 1.337010 2.133800 7 H 3.467760 3.895333 4.273236 2.131372 2.521515 8 C 2.845981 3.049285 3.919879 2.466267 3.477967 9 H 3.154045 2.949163 4.253959 2.930894 3.910040 10 H 3.896957 4.155740 4.939346 3.351975 4.265884 11 C 1.538305 2.184354 2.178665 2.492003 3.383867 12 H 2.163534 3.082391 2.443673 2.820568 3.514179 13 H 2.173329 2.467740 2.535639 3.443646 4.281395 14 C 2.576225 2.920107 3.519402 2.928034 3.983173 15 H 3.195832 3.203875 4.120979 3.784388 4.860181 16 H 3.412039 3.940918 4.228602 3.609612 4.582835 6 7 8 9 10 6 C 0.000000 7 H 1.084913 0.000000 8 C 1.499343 2.206447 0.000000 9 H 2.124226 2.759386 1.111868 0.000000 10 H 2.152318 2.396573 1.106462 1.769225 0.000000 11 C 2.861542 3.896316 2.600647 3.151013 3.474214 12 H 3.232418 4.127729 3.203779 3.985226 3.888725 13 H 3.887976 4.947818 3.443959 3.780557 4.304836 14 C 2.548046 3.456007 1.542207 2.177322 2.175386 15 H 3.414553 4.314381 2.166715 2.312909 2.693301 16 H 3.105537 3.822522 2.169200 3.008431 2.314535 11 12 13 14 15 11 C 0.000000 12 H 1.107924 0.000000 13 H 1.104985 1.768092 0.000000 14 C 1.538159 2.168043 2.175239 0.000000 15 H 2.172293 2.970546 2.300218 1.106157 0.000000 16 H 2.162399 2.275690 2.752462 1.107128 1.765331 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.388156 -0.262856 0.340831 2 1 0 1.340390 -0.295016 1.450973 3 1 0 2.437031 -0.481396 0.072159 4 6 0 0.978231 1.100639 -0.129046 5 1 0 1.771048 1.781618 -0.418788 6 6 0 -0.318923 1.419548 -0.186354 7 1 0 -0.674766 2.384172 -0.532639 8 6 0 -1.367254 0.444755 0.259529 9 1 0 -1.484528 0.547129 1.360446 10 1 0 -2.350459 0.708788 -0.173890 11 6 0 0.459003 -1.333321 -0.256798 12 1 0 0.681244 -1.430406 -1.337852 13 1 0 0.690712 -2.315885 0.192503 14 6 0 -1.037124 -1.022883 -0.080255 15 1 0 -1.455978 -1.672544 0.711000 16 1 0 -1.567226 -1.301749 -1.011361 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6355493 4.5798003 2.5749524 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4632768172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\TS_finalopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000133 -0.000149 -0.003089 Ang= 0.35 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998978 -0.001962 0.002093 0.045111 Ang= -5.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.188023444613E-02 A.U. after 7 cycles NFock= 6 Conv=0.53D-08 -V/T= 0.9999 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 0.000037984 -0.000454256 0.000895953 2 1 0.000039741 -0.000230453 -0.000730816 3 1 0.000513838 -0.000055282 -0.000111566 4 6 0.000315384 0.000677217 -0.000279909 5 1 0.000029495 -0.000102102 0.000001644 6 6 -0.000171363 0.000178468 -0.000013980 7 1 -0.000169191 0.000285629 0.000032178 8 6 -0.000430223 -0.000300933 -0.000168706 9 1 0.000015942 -0.000054521 -0.000067964 10 1 -0.000254633 -0.000145185 -0.000083763 11 6 0.000501859 0.000232901 -0.000043916 12 1 0.000205460 0.000181117 -0.000035366 13 1 0.000143737 -0.000198094 0.000025577 14 6 -0.000495761 -0.000010452 0.000438596 15 1 -0.000227397 0.000028317 0.000191121 16 1 -0.000054871 -0.000032370 -0.000049083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000895953 RMS 0.000291646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000978788 RMS 0.000219725 Search for a local minimum. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 19 18 21 20 22 ITU= 0 0 0 0 1 1 -1 1 -1 -1 1 1 -1 1 1 1 1 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00770 0.00013 0.00305 0.00896 0.01671 Eigenvalues --- 0.02487 0.02840 0.03370 0.03961 0.04454 Eigenvalues --- 0.04721 0.05349 0.05628 0.07176 0.07808 Eigenvalues --- 0.08658 0.08883 0.09440 0.09854 0.11557 Eigenvalues --- 0.12531 0.16000 0.16084 0.18704 0.19843 Eigenvalues --- 0.21817 0.24292 0.27939 0.28352 0.30078 Eigenvalues --- 0.30651 0.31212 0.32707 0.32859 0.32969 Eigenvalues --- 0.33141 0.33773 0.34990 0.35791 0.37231 Eigenvalues --- 0.41446 0.58085 RFO step: Lambda=-7.71871433D-03 EMin=-7.69762323D-03 I= 1 Eig= -7.70D-03 Dot1= -2.42D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.42D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 7.43D-05. Quartic linear search produced a step of -0.00414. Iteration 1 RMS(Cart)= 0.05277261 RMS(Int)= 0.00790555 Iteration 2 RMS(Cart)= 0.00723781 RMS(Int)= 0.00185466 Iteration 3 RMS(Cart)= 0.00009442 RMS(Int)= 0.00185107 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00185107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10068 -0.00071 -0.00001 0.01141 0.01141 2.11209 R2 2.08734 0.00052 0.00001 -0.00953 -0.00952 2.07782 R3 2.83329 0.00076 0.00000 0.04689 0.04826 2.88155 R4 2.90697 -0.00016 0.00000 -0.03773 -0.03798 2.86899 R5 2.04950 -0.00006 0.00000 0.02426 0.02426 2.07376 R6 2.52658 0.00082 0.00000 0.04483 0.04620 2.57278 R7 2.05019 0.00031 0.00000 -0.00043 -0.00043 2.04976 R8 2.83335 0.00065 0.00000 0.02056 0.02055 2.85390 R9 2.10113 -0.00007 0.00000 0.00752 0.00752 2.10865 R10 2.09091 0.00026 0.00001 -0.01549 -0.01548 2.07543 R11 2.91435 -0.00004 0.00000 0.00380 0.00274 2.91709 R12 2.09367 0.00008 0.00000 -0.00674 -0.00673 2.08694 R13 2.08812 0.00023 0.00000 -0.00315 -0.00315 2.08497 R14 2.90670 0.00098 0.00000 0.06643 0.06521 2.97191 R15 2.09033 0.00017 0.00000 0.00977 0.00977 2.10010 R16 2.09217 0.00007 0.00000 -0.00103 -0.00103 2.09114 A1 1.85250 0.00001 0.00000 0.00151 0.00360 1.85610 A2 1.90449 0.00018 0.00000 -0.06669 -0.06818 1.83631 A3 1.91973 -0.00022 0.00000 -0.03629 -0.03852 1.88120 A4 1.94263 0.00009 0.00001 0.06078 0.05830 2.00092 A5 1.91918 0.00002 0.00000 0.04054 0.03799 1.95717 A6 1.92404 -0.00007 0.00000 -0.00178 -0.00106 1.92297 A7 2.04303 -0.00007 0.00000 -0.01080 -0.02090 2.02213 A8 2.08933 -0.00002 -0.00001 0.02426 0.02156 2.11089 A9 2.15077 0.00009 0.00000 -0.01116 -0.02110 2.12967 A10 2.14596 -0.00001 0.00000 0.01196 0.00744 2.15340 A11 2.10659 0.00003 -0.00001 -0.02044 -0.01969 2.08690 A12 2.03047 -0.00002 0.00000 0.00621 0.00194 2.03241 A13 1.88425 0.00005 0.00000 0.00553 0.00473 1.88897 A14 1.92802 0.00014 0.00001 0.02678 0.02663 1.95465 A15 1.98616 -0.00008 0.00000 -0.00105 -0.00085 1.98530 A16 1.84643 0.00000 0.00000 0.01577 0.01551 1.86195 A17 1.90536 -0.00010 0.00000 -0.04874 -0.04860 1.85675 A18 1.90816 0.00000 0.00000 0.00186 0.00122 1.90938 A19 1.89536 -0.00014 0.00000 -0.02350 -0.02347 1.87189 A20 1.91150 -0.00010 0.00001 -0.04881 -0.04890 1.86260 A21 1.98501 0.00012 0.00000 -0.01629 -0.01633 1.96868 A22 1.85123 0.00001 -0.00001 0.01707 0.01527 1.86650 A23 1.90158 0.00008 0.00000 0.06054 0.06054 1.96213 A24 1.91427 0.00003 0.00000 0.01375 0.01200 1.92626 A25 2.01038 0.00013 -0.00001 0.02406 0.02353 2.03391 A26 1.89680 -0.00013 0.00000 -0.03614 -0.03663 1.86017 A27 1.89917 -0.00012 0.00000 -0.04060 -0.04050 1.85867 A28 1.90909 0.00012 0.00001 0.03096 0.03148 1.94057 A29 1.89480 -0.00003 0.00000 0.00741 0.00773 1.90252 A30 1.84663 0.00002 0.00000 0.01350 0.01213 1.85877 D1 1.77106 0.00013 0.00004 -0.14911 -0.15037 1.62069 D2 -1.38163 0.00011 0.00002 0.07413 0.07262 -1.30901 D3 -0.26760 -0.00004 0.00003 -0.14571 -0.14441 -0.41201 D4 2.86289 -0.00006 0.00002 0.07753 0.07858 2.94147 D5 -2.40209 -0.00007 0.00003 -0.23754 -0.23716 -2.63925 D6 0.72840 -0.00010 0.00002 -0.01430 -0.01417 0.71423 D7 -2.93368 0.00015 -0.00001 -0.06210 -0.06164 -2.99532 D8 -0.91938 0.00003 -0.00002 -0.08115 -0.08062 -1.00000 D9 1.22921 0.00007 -0.00001 -0.11171 -0.11106 1.11815 D10 -0.89964 0.00004 -0.00002 -0.05775 -0.05858 -0.95822 D11 1.11466 -0.00008 -0.00002 -0.07680 -0.07756 1.03710 D12 -3.01993 -0.00003 -0.00002 -0.10736 -0.10800 -3.12793 D13 1.24861 0.00012 -0.00001 0.04512 0.04438 1.29299 D14 -3.02027 0.00000 -0.00002 0.02606 0.02540 -2.99488 D15 -0.87169 0.00004 -0.00001 -0.00449 -0.00503 -0.87672 D16 -3.12429 0.00002 -0.00001 -0.11818 -0.11833 3.04057 D17 0.03739 0.00000 0.00000 0.02214 0.02224 0.05963 D18 0.00549 -0.00001 -0.00003 0.11951 0.11859 0.12408 D19 -3.11602 -0.00002 -0.00002 0.25983 0.25917 -2.85685 D20 1.47828 0.00002 -0.00003 -0.03904 -0.03927 1.43902 D21 -2.79365 0.00012 -0.00002 -0.00279 -0.00289 -2.79654 D22 -0.63960 0.00017 -0.00003 0.01963 0.01923 -0.62037 D23 -1.64450 0.00000 -0.00001 0.09225 0.09168 -1.55282 D24 0.36675 0.00010 -0.00001 0.12850 0.12806 0.49481 D25 2.52080 0.00015 -0.00002 0.15092 0.15017 2.67098 D26 0.42382 -0.00012 0.00004 -0.03814 -0.03790 0.38592 D27 2.57233 0.00002 0.00004 -0.00863 -0.00894 2.56340 D28 -1.70782 -0.00008 0.00004 -0.03337 -0.03271 -1.74053 D29 -1.68227 -0.00006 0.00004 -0.00947 -0.00967 -1.69194 D30 0.46625 0.00009 0.00004 0.02004 0.01929 0.48554 D31 2.46929 -0.00001 0.00004 -0.00470 -0.00449 2.46480 D32 2.58863 0.00000 0.00004 -0.00240 -0.00245 2.58618 D33 -1.54604 0.00015 0.00004 0.02711 0.02650 -1.51953 D34 0.45700 0.00005 0.00004 0.00237 0.00273 0.45973 D35 0.30645 0.00012 -0.00002 0.04568 0.04575 0.35221 D36 -1.83552 0.00010 -0.00002 0.05171 0.05170 -1.78382 D37 2.44043 0.00003 -0.00002 0.01510 0.01501 2.45545 D38 -1.81038 0.00017 -0.00001 0.04291 0.04327 -1.76711 D39 2.33084 0.00015 -0.00001 0.04894 0.04921 2.38005 D40 0.32361 0.00008 -0.00001 0.01232 0.01253 0.33613 D41 2.45353 0.00009 -0.00001 -0.01917 -0.01969 2.43383 D42 0.31156 0.00008 -0.00001 -0.01314 -0.01375 0.29781 D43 -1.69568 0.00000 -0.00001 -0.04975 -0.05043 -1.74611 Item Value Threshold Converged? Maximum Force 0.000979 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.271302 0.001800 NO RMS Displacement 0.056285 0.001200 NO Predicted change in Energy=-1.586497D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.312782 0.098072 0.042390 2 1 0 -1.480917 0.035593 1.145573 3 1 0 -0.223163 0.112230 -0.104264 4 6 0 -2.030517 1.368480 -0.400431 5 1 0 -1.417919 2.278452 -0.430923 6 6 0 -3.388041 1.408611 -0.495741 7 1 0 -3.944240 2.312975 -0.717818 8 6 0 -4.199994 0.203494 -0.084429 9 1 0 -4.328283 0.230682 1.023687 10 1 0 -5.208491 0.219218 -0.519036 11 6 0 -1.960075 -1.118370 -0.594973 12 1 0 -1.660712 -1.129490 -1.657927 13 1 0 -1.503275 -2.004877 -0.123007 14 6 0 -3.521770 -1.144108 -0.411314 15 1 0 -3.820143 -1.852265 0.391516 16 1 0 -3.988384 -1.512427 -1.344660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.117669 0.000000 3 H 1.099535 1.774799 0.000000 4 C 1.524851 2.113948 2.220902 0.000000 5 H 2.233637 2.742211 2.495328 1.097385 0.000000 6 C 2.512727 2.866393 3.442427 1.361457 2.154577 7 H 3.522539 3.837532 4.366479 2.157578 2.542793 8 C 2.891918 2.989059 3.977927 2.482676 3.487900 9 H 3.173921 2.856642 4.258909 2.932989 3.844407 10 H 3.937819 4.086495 5.003695 3.381477 4.314700 11 C 1.518207 2.142597 2.184498 2.495442 3.443725 12 H 2.125804 3.041275 2.454034 2.820976 3.630228 13 H 2.118027 2.402771 2.474101 3.425564 4.295230 14 C 2.574585 2.825008 3.543088 2.921824 4.017522 15 H 3.195710 3.099127 4.128353 3.768705 4.848701 16 H 3.417084 3.858110 4.284271 3.608939 4.670435 6 7 8 9 10 6 C 0.000000 7 H 1.084689 0.000000 8 C 1.510217 2.217318 0.000000 9 H 2.140148 2.741582 1.115849 0.000000 10 H 2.174681 2.453907 1.098269 1.776202 0.000000 11 C 2.904233 3.965619 2.650513 3.169923 3.513846 12 H 3.282727 4.236611 3.271192 4.019584 3.962678 13 H 3.917036 4.995593 3.485783 3.780648 4.339592 14 C 2.557614 3.496262 1.543656 2.144700 2.171471 15 H 3.406941 4.312220 2.144051 2.235288 2.654741 16 H 3.100571 3.876671 2.139474 2.960242 2.273524 11 12 13 14 15 11 C 0.000000 12 H 1.104361 0.000000 13 H 1.103319 1.773998 0.000000 14 C 1.572668 2.240043 2.213226 0.000000 15 H 2.229712 3.063619 2.378214 1.111327 0.000000 16 H 2.198034 2.379671 2.812599 1.106582 1.777105 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.398401 0.315691 0.321498 2 1 0 1.259247 0.252262 1.428656 3 1 0 2.461171 0.543771 0.155741 4 6 0 0.434985 1.403306 -0.141206 5 1 0 0.851948 2.416350 -0.205528 6 6 0 -0.903966 1.167794 -0.214061 7 1 0 -1.633035 1.935616 -0.449555 8 6 0 -1.452449 -0.163383 0.241888 9 1 0 -1.570520 -0.130874 1.350996 10 1 0 -2.448604 -0.362515 -0.175504 11 6 0 1.001133 -1.023475 -0.273282 12 1 0 1.284085 -1.004672 -1.340614 13 1 0 1.632192 -1.786608 0.213242 14 6 0 -0.521301 -1.356461 -0.062092 15 1 0 -0.661896 -2.086865 0.763615 16 1 0 -0.915401 -1.837292 -0.977520 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6150916 4.4811943 2.5302142 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9090706057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\TS_finalopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.977075 -0.001464 0.002634 -0.212875 Ang= -24.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.547856506850E-02 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 1.0003 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 -0.016728775 0.022022648 0.006576553 2 1 0.004033409 0.000512586 0.000701031 3 1 -0.001047953 0.003096202 -0.003480375 4 6 -0.016045351 0.000975610 0.011538052 5 1 -0.002922953 -0.007449959 -0.008315327 6 6 0.026504314 -0.008743303 0.012710934 7 1 0.001837843 -0.002021556 -0.003134658 8 6 0.013051033 0.002646246 -0.000928521 9 1 -0.001318613 0.004501117 -0.001703888 10 1 -0.002125025 0.001636115 -0.001569642 11 6 -0.015720389 -0.003879813 0.002866653 12 1 -0.006632502 -0.002923404 -0.001917985 13 1 -0.003848624 -0.005351450 -0.002355015 14 6 0.011300554 -0.001454031 -0.006926277 15 1 0.005889543 -0.000411386 -0.003624480 16 1 0.003773489 -0.003155623 -0.000437054 ------------------------------------------------------------------- Cartesian Forces: Max 0.026504314 RMS 0.008125270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032361824 RMS 0.005870150 Search for a local minimum. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 19 18 21 20 23 22 ITU= 0 0 0 0 0 1 1 -1 1 -1 -1 1 1 -1 1 1 1 1 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98437. Iteration 1 RMS(Cart)= 0.05216827 RMS(Int)= 0.00617204 Iteration 2 RMS(Cart)= 0.00579218 RMS(Int)= 0.00008221 Iteration 3 RMS(Cart)= 0.00006120 RMS(Int)= 0.00002840 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11209 0.00006 -0.01123 0.00000 -0.01123 2.10086 R2 2.07782 -0.00053 0.00937 0.00000 0.00937 2.08719 R3 2.88155 -0.01741 -0.04750 0.00000 -0.04753 2.83402 R4 2.86899 0.01355 0.03739 0.00000 0.03739 2.90638 R5 2.07376 -0.00758 -0.02388 0.00000 -0.02388 2.04988 R6 2.57278 -0.03236 -0.04548 0.00000 -0.04550 2.52729 R7 2.04976 -0.00199 0.00042 0.00000 0.00042 2.05018 R8 2.85390 -0.00871 -0.02023 0.00000 -0.02023 2.83367 R9 2.10865 -0.00143 -0.00740 0.00000 -0.00740 2.10124 R10 2.07543 0.00260 0.01524 0.00000 0.01524 2.09067 R11 2.91709 0.00191 -0.00269 0.00000 -0.00268 2.91441 R12 2.08694 0.00008 0.00663 0.00000 0.00663 2.09357 R13 2.08497 0.00170 0.00310 0.00000 0.00310 2.08807 R14 2.97191 -0.02709 -0.06419 0.00000 -0.06417 2.90774 R15 2.10010 -0.00394 -0.00962 0.00000 -0.00962 2.09049 R16 2.09114 -0.00017 0.00102 0.00000 0.00102 2.09215 A1 1.85610 -0.00031 -0.00355 0.00000 -0.00358 1.85252 A2 1.83631 0.00154 0.06711 0.00000 0.06714 1.90345 A3 1.88120 0.00256 0.03792 0.00000 0.03796 1.91916 A4 2.00092 -0.00424 -0.05739 0.00000 -0.05735 1.94357 A5 1.95717 -0.00063 -0.03740 0.00000 -0.03736 1.91981 A6 1.92297 0.00159 0.00105 0.00000 0.00104 1.92401 A7 2.02213 0.00121 0.02057 0.00000 0.02073 2.04285 A8 2.11089 -0.00186 -0.02123 0.00000 -0.02118 2.08971 A9 2.12967 0.00139 0.02077 0.00000 0.02092 2.15059 A10 2.15340 -0.00363 -0.00732 0.00000 -0.00726 2.14615 A11 2.08690 0.00480 0.01938 0.00000 0.01937 2.10628 A12 2.03241 -0.00076 -0.00191 0.00000 -0.00184 2.03056 A13 1.88897 -0.00457 -0.00465 0.00000 -0.00464 1.88433 A14 1.95465 -0.00043 -0.02621 0.00000 -0.02621 1.92844 A15 1.98530 0.00208 0.00084 0.00000 0.00084 1.98614 A16 1.86195 -0.00036 -0.01527 0.00000 -0.01527 1.84668 A17 1.85675 0.00519 0.04784 0.00000 0.04784 1.90460 A18 1.90938 -0.00181 -0.00120 0.00000 -0.00119 1.90819 A19 1.87189 0.00359 0.02310 0.00000 0.02310 1.89499 A20 1.86260 0.00545 0.04813 0.00000 0.04814 1.91074 A21 1.96868 -0.00067 0.01608 0.00000 0.01608 1.98476 A22 1.86650 0.00002 -0.01503 0.00000 -0.01500 1.85149 A23 1.96213 -0.00512 -0.05960 0.00000 -0.05960 1.90253 A24 1.92626 -0.00258 -0.01181 0.00000 -0.01178 1.91448 A25 2.03391 -0.00610 -0.02316 0.00000 -0.02315 2.01076 A26 1.86017 0.00487 0.03606 0.00000 0.03607 1.89623 A27 1.85867 0.00591 0.03986 0.00000 0.03986 1.89853 A28 1.94057 -0.00094 -0.03099 0.00000 -0.03100 1.90957 A29 1.90252 -0.00230 -0.00761 0.00000 -0.00761 1.89491 A30 1.85877 -0.00073 -0.01194 0.00000 -0.01192 1.84684 D1 1.62069 0.00019 0.14802 0.00000 0.14805 1.76874 D2 -1.30901 -0.00381 -0.07148 0.00000 -0.07146 -1.38048 D3 -0.41201 0.00183 0.14215 0.00000 0.14214 -0.26987 D4 2.94147 -0.00218 -0.07735 0.00000 -0.07737 2.86410 D5 -2.63925 0.00478 0.23345 0.00000 0.23345 -2.40580 D6 0.71423 0.00078 0.01395 0.00000 0.01394 0.72817 D7 -2.99532 -0.00178 0.06068 0.00000 0.06067 -2.93465 D8 -1.00000 0.00253 0.07936 0.00000 0.07936 -0.92065 D9 1.11815 0.00259 0.10932 0.00000 0.10931 1.22746 D10 -0.95822 -0.00093 0.05766 0.00000 0.05768 -0.90054 D11 1.03710 0.00338 0.07635 0.00000 0.07636 1.11346 D12 -3.12793 0.00344 0.10631 0.00000 0.10632 -3.02161 D13 1.29299 -0.00583 -0.04369 0.00000 -0.04368 1.24931 D14 -2.99488 -0.00152 -0.02500 0.00000 -0.02499 -3.01987 D15 -0.87672 -0.00146 0.00496 0.00000 0.00496 -0.87176 D16 3.04057 0.00136 0.11648 0.00000 0.11649 -3.12613 D17 0.05963 -0.00172 -0.02189 0.00000 -0.02189 0.03774 D18 0.12408 -0.00284 -0.11674 0.00000 -0.11673 0.00735 D19 -2.85685 -0.00592 -0.25511 0.00000 -0.25511 -3.11196 D20 1.43902 0.00252 0.03865 0.00000 0.03866 1.47767 D21 -2.79654 -0.00102 0.00285 0.00000 0.00285 -2.79369 D22 -0.62037 -0.00216 -0.01893 0.00000 -0.01892 -0.63929 D23 -1.55282 -0.00005 -0.09025 0.00000 -0.09024 -1.64306 D24 0.49481 -0.00359 -0.12605 0.00000 -0.12605 0.36876 D25 2.67098 -0.00473 -0.14783 0.00000 -0.14782 2.52316 D26 0.38592 -0.00154 0.03730 0.00000 0.03730 0.42322 D27 2.56340 -0.00314 0.00880 0.00000 0.00880 2.57220 D28 -1.74053 0.00090 0.03220 0.00000 0.03219 -1.70834 D29 -1.69194 -0.00056 0.00952 0.00000 0.00952 -1.68242 D30 0.48554 -0.00217 -0.01898 0.00000 -0.01897 0.46656 D31 2.46480 0.00188 0.00442 0.00000 0.00441 2.46921 D32 2.58618 -0.00199 0.00241 0.00000 0.00241 2.58859 D33 -1.51953 -0.00359 -0.02609 0.00000 -0.02608 -1.54561 D34 0.45973 0.00046 -0.00269 0.00000 -0.00269 0.45703 D35 0.35221 -0.00224 -0.04504 0.00000 -0.04504 0.30717 D36 -1.78382 -0.00335 -0.05089 0.00000 -0.05089 -1.83471 D37 2.45545 -0.00050 -0.01478 0.00000 -0.01478 2.44067 D38 -1.76711 -0.00265 -0.04259 0.00000 -0.04259 -1.80970 D39 2.38005 -0.00375 -0.04844 0.00000 -0.04845 2.33161 D40 0.33613 -0.00091 -0.01233 0.00000 -0.01233 0.32380 D41 2.43383 0.00245 0.01939 0.00000 0.01940 2.45323 D42 0.29781 0.00135 0.01353 0.00000 0.01354 0.31135 D43 -1.74611 0.00419 0.04965 0.00000 0.04966 -1.69646 Item Value Threshold Converged? Maximum Force 0.032362 0.000450 NO RMS Force 0.005870 0.000300 NO Maximum Displacement 0.267164 0.001800 NO RMS Displacement 0.055412 0.001200 NO Predicted change in Energy=-6.963643D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.340753 0.125316 0.103740 2 1 0 -1.413852 0.039703 1.209754 3 1 0 -0.262023 0.159324 -0.130981 4 6 0 -2.035507 1.379041 -0.337388 5 1 0 -1.409584 2.233275 -0.572300 6 6 0 -3.369312 1.399679 -0.432930 7 1 0 -3.924312 2.272749 -0.759663 8 6 0 -4.182014 0.196777 -0.057322 9 1 0 -4.350893 0.226416 1.041309 10 1 0 -5.186467 0.248727 -0.518137 11 6 0 -1.985334 -1.102381 -0.561613 12 1 0 -1.714962 -1.104183 -1.635982 13 1 0 -1.549848 -2.023870 -0.134829 14 6 0 -3.517873 -1.144186 -0.430464 15 1 0 -3.801749 -1.901563 0.324226 16 1 0 -3.944220 -1.498555 -1.388777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111728 0.000000 3 H 1.104495 1.771607 0.000000 4 C 1.499701 2.138675 2.162304 0.000000 5 H 2.214782 2.826216 2.411002 1.084748 0.000000 6 C 2.455009 2.893402 3.359301 1.337382 2.134207 7 H 3.468676 3.894549 4.274829 2.131810 2.522007 8 C 2.846719 3.048422 3.920862 2.466511 3.478347 9 H 3.154394 2.947787 4.254130 2.930932 3.909286 10 H 3.897624 4.154747 4.940448 3.352436 4.266873 11 C 1.537992 2.183733 2.178794 2.492037 3.384997 12 H 2.162945 3.081778 2.443872 2.820549 3.516149 13 H 2.172473 2.466725 2.534728 3.443356 4.281862 14 C 2.576210 2.918700 3.519856 2.927925 3.983998 15 H 3.195833 3.202300 4.121180 3.784139 4.860360 16 H 3.412126 3.939717 4.229562 3.609593 4.584492 6 7 8 9 10 6 C 0.000000 7 H 1.084910 0.000000 8 C 1.499514 2.206662 0.000000 9 H 2.124484 2.759158 1.111931 0.000000 10 H 2.152673 2.397507 1.106334 1.769337 0.000000 11 C 2.862213 3.897482 2.601446 3.151338 3.474857 12 H 3.233193 4.129508 3.204842 3.985789 3.889896 13 H 3.888445 4.948680 3.444645 3.780601 4.305417 14 C 2.548201 3.456734 1.542238 2.176830 2.175339 15 H 3.414453 4.314478 2.166382 2.311723 2.692724 16 H 3.105467 3.823469 2.168748 3.007695 2.313911 11 12 13 14 15 11 C 0.000000 12 H 1.107868 0.000000 13 H 1.104959 1.768204 0.000000 14 C 1.538708 2.169185 2.175860 0.000000 15 H 2.173192 2.972021 2.301466 1.106238 0.000000 16 H 2.162959 2.277330 2.753427 1.107120 1.765529 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.391121 -0.248543 0.340532 2 1 0 1.342074 -0.280747 1.450711 3 1 0 2.442546 -0.456129 0.073470 4 6 0 0.966439 1.110903 -0.129206 5 1 0 1.752319 1.801604 -0.415571 6 6 0 -0.334321 1.416353 -0.186764 7 1 0 -0.700252 2.377808 -0.531332 8 6 0 -1.372274 0.430318 0.259253 9 1 0 -1.490285 0.531051 1.360305 10 1 0 -2.358324 0.683378 -0.173924 11 6 0 0.473602 -1.328566 -0.257071 12 1 0 0.697539 -1.423299 -1.337927 13 1 0 0.716168 -2.308216 0.192799 14 6 0 -1.026191 -1.033799 -0.079990 15 1 0 -1.438308 -1.687238 0.711805 16 1 0 -1.553731 -1.318208 -1.010864 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6334914 4.5798763 2.5742031 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4537868061 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\TS_finalopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000020 0.000047 -0.005332 Ang= -0.61 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.978196 0.001449 -0.002584 0.207662 Ang= 23.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.188212399092E-02 A.U. after 7 cycles NFock= 6 Conv=0.47D-08 -V/T= 0.9999 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 -0.000236207 -0.000103195 0.000981869 2 1 0.000098725 -0.000219544 -0.000717106 3 1 0.000478786 -0.000004156 -0.000166329 4 6 0.000054546 0.000689899 -0.000118681 5 1 -0.000035581 -0.000243903 -0.000104701 6 6 0.000274700 0.000040611 0.000187915 7 1 -0.000132479 0.000241494 -0.000012822 8 6 -0.000210277 -0.000262765 -0.000178683 9 1 -0.000001960 0.000016368 -0.000095836 10 1 -0.000280416 -0.000116198 -0.000106926 11 6 0.000218186 0.000174328 0.000002527 12 1 0.000092892 0.000132918 -0.000058281 13 1 0.000076624 -0.000270995 -0.000016162 14 6 -0.000276464 -0.000025812 0.000325617 15 1 -0.000128676 0.000029956 0.000129901 16 1 0.000007599 -0.000079008 -0.000052300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000981869 RMS 0.000261597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000703005 RMS 0.000157427 Search for a local minimum. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 19 18 21 20 23 22 24 ITU= 0 0 0 0 0 0 1 1 -1 1 -1 -1 1 1 -1 1 1 1 1 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00380 0.00114 0.00783 0.00892 0.01679 Eigenvalues --- 0.02794 0.03028 0.03328 0.03886 0.04430 Eigenvalues --- 0.04719 0.05349 0.05648 0.07012 0.08230 Eigenvalues --- 0.08577 0.08962 0.09365 0.09831 0.11532 Eigenvalues --- 0.12526 0.15899 0.16053 0.18922 0.19957 Eigenvalues --- 0.21751 0.23835 0.26576 0.29157 0.30184 Eigenvalues --- 0.30663 0.31379 0.32505 0.32747 0.32944 Eigenvalues --- 0.33074 0.33222 0.34763 0.35762 0.37028 Eigenvalues --- 0.40647 0.63647 RFO step: Lambda=-3.84492538D-03 EMin=-3.79953346D-03 I= 1 Eig= -3.80D-03 Dot1= 2.50D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.50D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 2.80D-05. Quartic linear search produced a step of -0.00104. Iteration 1 RMS(Cart)= 0.06568004 RMS(Int)= 0.00253502 Iteration 2 RMS(Cart)= 0.00309411 RMS(Int)= 0.00069315 Iteration 3 RMS(Cart)= 0.00000311 RMS(Int)= 0.00069314 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10086 -0.00070 0.00000 -0.03894 -0.03894 2.06192 R2 2.08719 0.00050 0.00000 0.02581 0.02581 2.11301 R3 2.83402 0.00045 0.00000 0.00373 0.00435 2.83837 R4 2.90638 0.00004 0.00000 -0.00575 -0.00551 2.90087 R5 2.04988 -0.00019 0.00000 0.00202 0.00202 2.05189 R6 2.52729 0.00026 0.00000 0.00791 0.00832 2.53560 R7 2.05018 0.00027 0.00000 0.00635 0.00635 2.05653 R8 2.83367 0.00050 0.00000 0.02157 0.02139 2.85506 R9 2.10124 -0.00009 0.00000 0.00376 0.00376 2.10501 R10 2.09067 0.00029 0.00000 -0.00333 -0.00333 2.08733 R11 2.91441 -0.00002 0.00000 -0.00431 -0.00494 2.90947 R12 2.09357 0.00008 0.00000 -0.00312 -0.00312 2.09044 R13 2.08807 0.00025 0.00000 0.00164 0.00164 2.08971 R14 2.90774 0.00049 0.00000 0.02045 0.02006 2.92780 R15 2.09049 0.00010 0.00000 0.00282 0.00282 2.09331 R16 2.09215 0.00007 0.00000 -0.00006 -0.00006 2.09209 A1 1.85252 0.00001 0.00000 0.00973 0.00943 1.86195 A2 1.90345 0.00019 0.00000 0.02671 0.02669 1.93013 A3 1.91916 -0.00018 0.00000 -0.01729 -0.01760 1.90156 A4 1.94357 0.00002 0.00000 -0.00656 -0.00639 1.93718 A5 1.91981 0.00001 0.00000 -0.02227 -0.02222 1.89759 A6 1.92401 -0.00004 0.00000 0.00969 0.00954 1.93355 A7 2.04285 -0.00006 0.00000 -0.01920 -0.02087 2.02199 A8 2.08971 -0.00005 0.00000 0.02872 0.02640 2.11611 A9 2.15059 0.00010 0.00000 -0.01031 -0.01204 2.13855 A10 2.14615 -0.00006 0.00000 -0.00943 -0.00929 2.13685 A11 2.10628 0.00010 0.00000 0.01155 0.00989 2.11616 A12 2.03056 -0.00004 0.00000 -0.00106 -0.00094 2.02963 A13 1.88433 -0.00003 0.00000 0.00282 0.00367 1.88800 A14 1.92844 0.00013 0.00000 0.01440 0.01526 1.94369 A15 1.98614 -0.00004 0.00000 0.01611 0.01348 1.99962 A16 1.84668 -0.00001 0.00000 -0.00380 -0.00437 1.84231 A17 1.90460 -0.00002 0.00000 -0.02127 -0.02069 1.88391 A18 1.90819 -0.00003 0.00000 -0.01004 -0.00942 1.89877 A19 1.89499 -0.00008 0.00000 -0.00629 -0.00606 1.88893 A20 1.91074 -0.00002 0.00000 -0.00536 -0.00496 1.90578 A21 1.98476 0.00011 0.00000 0.00496 0.00314 1.98790 A22 1.85149 0.00001 0.00000 -0.00727 -0.00741 1.84408 A23 1.90253 -0.00001 0.00000 0.03187 0.03224 1.93477 A24 1.91448 -0.00002 0.00000 -0.01839 -0.01769 1.89679 A25 2.01076 0.00003 0.00000 0.02167 0.01881 2.02958 A26 1.89623 -0.00005 0.00000 -0.02086 -0.02007 1.87616 A27 1.89853 -0.00002 0.00000 -0.00309 -0.00233 1.89621 A28 1.90957 0.00011 0.00000 0.00810 0.00911 1.91868 A29 1.89491 -0.00007 0.00000 -0.00332 -0.00252 1.89240 A30 1.84684 0.00001 0.00000 -0.00459 -0.00510 1.84174 D1 1.76874 0.00014 0.00000 0.03870 0.03851 1.80724 D2 -1.38048 0.00005 0.00000 -0.07355 -0.07352 -1.45400 D3 -0.26987 -0.00001 0.00000 0.01427 0.01410 -0.25577 D4 2.86410 -0.00010 0.00000 -0.09798 -0.09793 2.76617 D5 -2.40580 0.00000 0.00000 0.04036 0.04009 -2.36571 D6 0.72817 -0.00009 0.00000 -0.07189 -0.07194 0.65623 D7 -2.93465 0.00011 0.00000 0.09083 0.09049 -2.84416 D8 -0.92065 0.00007 0.00000 0.07581 0.07580 -0.84485 D9 1.22746 0.00011 0.00000 0.05134 0.05137 1.27883 D10 -0.90054 0.00002 0.00000 0.07940 0.07928 -0.82126 D11 1.11346 -0.00002 0.00000 0.06438 0.06459 1.17805 D12 -3.02161 0.00002 0.00000 0.03991 0.04015 -2.98146 D13 1.24931 0.00002 0.00000 0.06256 0.06265 1.31196 D14 -3.01987 -0.00002 0.00000 0.04754 0.04795 -2.97191 D15 -0.87176 0.00002 0.00000 0.02307 0.02352 -0.84823 D16 -3.12613 0.00004 0.00000 0.06824 0.06815 -3.05798 D17 0.03774 -0.00002 0.00000 0.00923 0.00911 0.04685 D18 0.00735 -0.00005 0.00000 -0.05129 -0.05149 -0.04414 D19 -3.11196 -0.00012 0.00000 -0.11030 -0.11053 3.06069 D20 1.47767 0.00006 0.00000 0.09186 0.09183 1.56950 D21 -2.79369 0.00010 0.00000 0.09662 0.09699 -2.69670 D22 -0.63929 0.00013 0.00000 0.10644 0.10680 -0.53249 D23 -1.64306 0.00000 0.00000 0.03673 0.03636 -1.60670 D24 0.36876 0.00004 0.00000 0.04149 0.04152 0.41028 D25 2.52316 0.00008 0.00000 0.05131 0.05133 2.57449 D26 0.42322 -0.00015 0.00000 -0.14763 -0.14771 0.27551 D27 2.57220 -0.00003 0.00000 -0.13792 -0.13829 2.43391 D28 -1.70834 -0.00006 0.00000 -0.15603 -0.15587 -1.86421 D29 -1.68242 -0.00007 0.00000 -0.14666 -0.14634 -1.82875 D30 0.46656 0.00005 0.00000 -0.13695 -0.13691 0.32965 D31 2.46921 0.00002 0.00000 -0.15506 -0.15449 2.31472 D32 2.58859 -0.00003 0.00000 -0.12487 -0.12514 2.46345 D33 -1.54561 0.00009 0.00000 -0.11515 -0.11572 -1.66134 D34 0.45703 0.00006 0.00000 -0.13327 -0.13330 0.32373 D35 0.30717 0.00008 0.00000 0.08877 0.08885 0.39602 D36 -1.83471 0.00005 0.00000 0.09430 0.09447 -1.74023 D37 2.44067 0.00002 0.00000 0.09723 0.09705 2.53772 D38 -1.80970 0.00012 0.00000 0.07044 0.07052 -1.73918 D39 2.33161 0.00009 0.00000 0.07597 0.07615 2.40775 D40 0.32380 0.00006 0.00000 0.07890 0.07873 0.40252 D41 2.45323 0.00013 0.00000 0.07141 0.07144 2.52466 D42 0.31135 0.00009 0.00000 0.07694 0.07706 0.38841 D43 -1.69646 0.00007 0.00000 0.07987 0.07964 -1.61682 Item Value Threshold Converged? Maximum Force 0.000703 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.263153 0.001800 NO RMS Displacement 0.065066 0.001200 NO Predicted change in Energy=-8.803142D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.317844 0.122222 0.095991 2 1 0 -1.319086 -0.022990 1.177405 3 1 0 -0.246384 0.164947 -0.220897 4 6 0 -2.037444 1.389500 -0.267590 5 1 0 -1.406912 2.231092 -0.538047 6 6 0 -3.373649 1.421813 -0.385450 7 1 0 -3.908667 2.307923 -0.721448 8 6 0 -4.215431 0.200329 -0.099110 9 1 0 -4.490148 0.212939 0.980332 10 1 0 -5.172895 0.233553 -0.648869 11 6 0 -1.980886 -1.091171 -0.570722 12 1 0 -1.706259 -1.090197 -1.642306 13 1 0 -1.546888 -2.018192 -0.152232 14 6 0 -3.519499 -1.140619 -0.395718 15 1 0 -3.784410 -1.841033 0.420560 16 1 0 -3.962306 -1.573848 -1.313255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091120 0.000000 3 H 1.118154 1.772359 0.000000 4 C 1.502002 2.144569 2.170162 0.000000 5 H 2.203921 2.833968 2.390892 1.085815 0.000000 6 C 2.479326 2.958243 3.374400 1.341783 2.132199 7 H 3.486813 3.967963 4.272612 2.133299 2.509645 8 C 2.905199 3.173039 3.971073 2.487196 3.493486 9 H 3.294511 3.185927 4.410758 2.992885 3.985569 10 H 3.927929 4.272345 4.945541 3.363427 4.264395 11 C 1.535075 2.152890 2.169956 2.499763 3.371638 12 H 2.154647 3.039671 2.393120 2.854544 3.512827 13 H 2.166899 2.408456 2.542070 3.444752 4.269058 14 C 2.585311 2.926709 3.528221 2.935030 3.981421 15 H 3.169174 3.155299 4.117408 3.736547 4.811821 16 H 3.443226 3.949070 4.245554 3.685097 4.648499 6 7 8 9 10 6 C 0.000000 7 H 1.088270 0.000000 8 C 1.510831 2.218865 0.000000 9 H 2.138529 2.761002 1.113923 0.000000 10 H 2.172242 2.430340 1.104570 1.766597 0.000000 11 C 2.879097 3.910614 2.623658 3.225348 3.456865 12 H 3.266506 4.152806 3.216031 4.040597 3.841457 13 H 3.901933 4.961581 3.470704 3.863086 4.297084 14 C 2.566599 3.485684 1.539623 2.160508 2.164752 15 H 3.385932 4.305051 2.150115 2.242813 2.715783 16 H 3.190818 3.926991 2.164700 2.954956 2.274562 11 12 13 14 15 11 C 0.000000 12 H 1.106215 0.000000 13 H 1.105829 1.762638 0.000000 14 C 1.549323 2.200990 2.172698 0.000000 15 H 2.190350 3.022893 2.316459 1.107731 0.000000 16 H 2.170335 2.330652 2.716553 1.107086 1.763278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.436244 -0.051342 0.320211 2 1 0 1.460961 -0.146161 1.406923 3 1 0 2.496827 -0.100706 -0.030496 4 6 0 0.796250 1.246498 -0.082318 5 1 0 1.475281 2.027035 -0.411974 6 6 0 -0.537525 1.369728 -0.161304 7 1 0 -1.019521 2.275745 -0.523443 8 6 0 -1.453480 0.226675 0.208921 9 1 0 -1.690309 0.308750 1.294277 10 1 0 -2.424074 0.303595 -0.312715 11 6 0 0.667132 -1.243099 -0.266846 12 1 0 0.905095 -1.311271 -1.345010 13 1 0 1.048289 -2.178787 0.182669 14 6 0 -0.864401 -1.173239 -0.043399 15 1 0 -1.150670 -1.814391 0.813365 16 1 0 -1.367206 -1.615139 -0.925187 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6165130 4.5214770 2.5272572 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0561418822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\TS_finalopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997334 0.000109 0.000583 -0.072974 Ang= 8.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.523073035026E-03 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 1.0000 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 0.002119985 0.001767362 -0.007150172 2 1 0.000425386 0.001372359 0.009102028 3 1 -0.004684048 0.001270507 0.002392185 4 6 -0.004236259 -0.002933949 -0.007366379 5 1 -0.000618371 0.001515878 0.003773215 6 6 0.002108420 -0.008101999 -0.000929518 7 1 0.000110640 -0.001334795 0.002525729 8 6 0.005624044 0.006291862 0.002980319 9 1 0.000090639 0.002062482 -0.000887495 10 1 0.000068005 0.002431451 -0.001037192 11 6 -0.006879353 -0.001982313 0.001287294 12 1 -0.003411086 0.000069518 -0.000777970 13 1 0.000172915 -0.000609850 -0.000292709 14 6 0.005739934 -0.000957550 -0.002715119 15 1 0.002445354 -0.000650313 -0.000565340 16 1 0.000923793 -0.000210651 -0.000338877 ------------------------------------------------------------------- Cartesian Forces: Max 0.009102028 RMS 0.003405108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010201206 RMS 0.002325222 Search for a local minimum. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 19 18 21 20 23 22 25 24 ITU= 0 0 0 0 0 0 0 1 1 -1 1 -1 -1 1 1 -1 1 1 1 1 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.92475. Iteration 1 RMS(Cart)= 0.05946857 RMS(Int)= 0.00206513 Iteration 2 RMS(Cart)= 0.00266394 RMS(Int)= 0.00004820 Iteration 3 RMS(Cart)= 0.00000263 RMS(Int)= 0.00004813 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06192 0.00884 0.03601 0.00000 0.03601 2.09793 R2 2.11301 -0.00512 -0.02387 0.00000 -0.02387 2.08914 R3 2.83837 -0.00289 -0.00402 0.00000 -0.00406 2.83431 R4 2.90087 0.00291 0.00510 0.00000 0.00508 2.90595 R5 2.05189 -0.00012 -0.00186 0.00000 -0.00186 2.05003 R6 2.53560 -0.00811 -0.00769 0.00000 -0.00772 2.52788 R7 2.05653 -0.00192 -0.00587 0.00000 -0.00587 2.05066 R8 2.85506 -0.01020 -0.01978 0.00000 -0.01976 2.83529 R9 2.10501 -0.00086 -0.00348 0.00000 -0.00348 2.10153 R10 2.08733 0.00053 0.00308 0.00000 0.00308 2.09042 R11 2.90947 0.00227 0.00457 0.00000 0.00461 2.91408 R12 2.09044 -0.00009 0.00289 0.00000 0.00289 2.09333 R13 2.08971 0.00047 -0.00152 0.00000 -0.00152 2.08819 R14 2.92780 -0.00929 -0.01855 0.00000 -0.01852 2.90927 R15 2.09331 -0.00059 -0.00261 0.00000 -0.00261 2.09070 R16 2.09209 -0.00001 0.00006 0.00000 0.00006 2.09215 A1 1.86195 -0.00066 -0.00872 0.00000 -0.00870 1.85325 A2 1.93013 -0.00058 -0.02468 0.00000 -0.02467 1.90546 A3 1.90156 0.00179 0.01627 0.00000 0.01630 1.91786 A4 1.93718 -0.00134 0.00591 0.00000 0.00590 1.94308 A5 1.89759 0.00171 0.02055 0.00000 0.02055 1.91813 A6 1.93355 -0.00081 -0.00882 0.00000 -0.00882 1.92474 A7 2.02199 0.00100 0.01930 0.00000 0.01941 2.04140 A8 2.11611 -0.00050 -0.02441 0.00000 -0.02425 2.09186 A9 2.13855 -0.00024 0.01114 0.00000 0.01125 2.14981 A10 2.13685 -0.00004 0.00859 0.00000 0.00859 2.14544 A11 2.11616 0.00168 -0.00914 0.00000 -0.00903 2.10713 A12 2.02963 -0.00159 0.00087 0.00000 0.00086 2.03048 A13 1.88800 -0.00144 -0.00340 0.00000 -0.00345 1.88455 A14 1.94369 -0.00205 -0.01411 0.00000 -0.01417 1.92952 A15 1.99962 0.00075 -0.01246 0.00000 -0.01228 1.98733 A16 1.84231 0.00010 0.00404 0.00000 0.00408 1.84639 A17 1.88391 0.00159 0.01913 0.00000 0.01909 1.90300 A18 1.89877 0.00110 0.00871 0.00000 0.00867 1.90744 A19 1.88893 0.00162 0.00560 0.00000 0.00559 1.89452 A20 1.90578 0.00067 0.00459 0.00000 0.00456 1.91034 A21 1.98790 -0.00071 -0.00290 0.00000 -0.00278 1.98512 A22 1.84408 0.00026 0.00685 0.00000 0.00686 1.85094 A23 1.93477 -0.00180 -0.02981 0.00000 -0.02984 1.90493 A24 1.89679 0.00006 0.01636 0.00000 0.01631 1.91310 A25 2.02958 -0.00132 -0.01740 0.00000 -0.01720 2.01237 A26 1.87616 0.00188 0.01856 0.00000 0.01850 1.89467 A27 1.89621 0.00105 0.00215 0.00000 0.00210 1.89831 A28 1.91868 -0.00136 -0.00842 0.00000 -0.00850 1.91019 A29 1.89240 -0.00016 0.00233 0.00000 0.00227 1.89467 A30 1.84174 0.00004 0.00472 0.00000 0.00476 1.84650 D1 1.80724 -0.00266 -0.03561 0.00000 -0.03560 1.77165 D2 -1.45400 -0.00034 0.06799 0.00000 0.06799 -1.38601 D3 -0.25577 -0.00062 -0.01304 0.00000 -0.01303 -0.26880 D4 2.76617 0.00170 0.09056 0.00000 0.09055 2.85673 D5 -2.36571 -0.00134 -0.03707 0.00000 -0.03705 -2.40276 D6 0.65623 0.00098 0.06652 0.00000 0.06653 0.72277 D7 -2.84416 -0.00212 -0.08369 0.00000 -0.08366 -2.92782 D8 -0.84485 -0.00060 -0.07010 0.00000 -0.07010 -0.91494 D9 1.27883 -0.00051 -0.04750 0.00000 -0.04750 1.23132 D10 -0.82126 -0.00100 -0.07331 0.00000 -0.07331 -0.89457 D11 1.17805 0.00053 -0.05973 0.00000 -0.05974 1.11831 D12 -2.98146 0.00061 -0.03713 0.00000 -0.03715 -3.01861 D13 1.31196 -0.00206 -0.05794 0.00000 -0.05794 1.25402 D14 -2.97191 -0.00053 -0.04435 0.00000 -0.04438 -3.01629 D15 -0.84823 -0.00045 -0.02175 0.00000 -0.02178 -0.87002 D16 -3.05798 -0.00205 -0.06302 0.00000 -0.06302 -3.12100 D17 0.04685 -0.00038 -0.00842 0.00000 -0.00842 0.03843 D18 -0.04414 0.00051 0.04761 0.00000 0.04763 0.00349 D19 3.06069 0.00218 0.10222 0.00000 0.10223 -3.12026 D20 1.56950 0.00020 -0.08492 0.00000 -0.08492 1.48458 D21 -2.69670 -0.00167 -0.08969 0.00000 -0.08972 -2.78642 D22 -0.53249 -0.00128 -0.09876 0.00000 -0.09879 -0.63128 D23 -1.60670 0.00179 -0.03363 0.00000 -0.03360 -1.64030 D24 0.41028 -0.00007 -0.03840 0.00000 -0.03840 0.37188 D25 2.57449 0.00032 -0.04747 0.00000 -0.04747 2.52702 D26 0.27551 0.00056 0.13660 0.00000 0.13661 0.41212 D27 2.43391 -0.00065 0.12788 0.00000 0.12791 2.56182 D28 -1.86421 0.00087 0.14414 0.00000 0.14413 -1.72008 D29 -1.82875 0.00076 0.13532 0.00000 0.13531 -1.69345 D30 0.32965 -0.00045 0.12661 0.00000 0.12661 0.45626 D31 2.31472 0.00107 0.14287 0.00000 0.14283 2.45755 D32 2.46345 -0.00073 0.11573 0.00000 0.11575 2.57920 D33 -1.66134 -0.00194 0.10701 0.00000 0.10705 -1.55428 D34 0.32373 -0.00042 0.12327 0.00000 0.12327 0.44701 D35 0.39602 -0.00026 -0.08216 0.00000 -0.08217 0.31385 D36 -1.74023 -0.00070 -0.08736 0.00000 -0.08738 -1.82761 D37 2.53772 0.00007 -0.08975 0.00000 -0.08974 2.44798 D38 -1.73918 -0.00049 -0.06522 0.00000 -0.06522 -1.80441 D39 2.40775 -0.00093 -0.07042 0.00000 -0.07043 2.33732 D40 0.40252 -0.00016 -0.07280 0.00000 -0.07279 0.32973 D41 2.52466 0.00016 -0.06606 0.00000 -0.06606 2.45860 D42 0.38841 -0.00028 -0.07126 0.00000 -0.07127 0.31714 D43 -1.61682 0.00049 -0.07365 0.00000 -0.07363 -1.69045 Item Value Threshold Converged? Maximum Force 0.010201 0.000450 NO RMS Force 0.002325 0.000300 NO Maximum Displacement 0.242751 0.001800 NO RMS Displacement 0.060115 0.001200 NO Predicted change in Energy=-1.926758D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.338902 0.125087 0.103138 2 1 0 -1.406429 0.034880 1.207582 3 1 0 -0.260513 0.159605 -0.137832 4 6 0 -2.035628 1.379938 -0.332153 5 1 0 -1.409277 2.233229 -0.569705 6 6 0 -3.369611 1.401455 -0.429424 7 1 0 -3.923097 2.275510 -0.756931 8 6 0 -4.184755 0.197078 -0.060463 9 1 0 -4.361690 0.225489 1.037085 10 1 0 -5.185942 0.247600 -0.528175 11 6 0 -1.984957 -1.101497 -0.562310 12 1 0 -1.714323 -1.103049 -1.636484 13 1 0 -1.549550 -2.023410 -0.136193 14 6 0 -3.518005 -1.143984 -0.427832 15 1 0 -3.800379 -1.897283 0.331652 16 1 0 -3.945649 -1.504381 -1.383313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110178 0.000000 3 H 1.105523 1.771671 0.000000 4 C 1.499852 2.139125 2.162870 0.000000 5 H 2.214031 2.826924 2.409583 1.084829 0.000000 6 C 2.456933 2.898517 3.360612 1.337698 2.134113 7 H 3.470173 3.900429 4.274910 2.131906 2.521137 8 C 2.851461 3.058323 3.925184 2.468141 3.479730 9 H 3.165373 2.966305 4.266664 2.935664 3.915295 10 H 3.900420 4.164470 4.941655 3.353370 4.267042 11 C 1.537764 2.181413 2.178134 2.492601 3.384060 12 H 2.162301 3.078700 2.440044 2.823073 3.515938 13 H 2.172025 2.462270 2.535187 3.443465 4.280957 14 C 2.577006 2.919426 3.520611 2.928613 3.984022 15 H 3.193911 3.198672 4.120905 3.780894 4.857051 16 H 3.414649 3.940773 4.230874 3.615578 4.589648 6 7 8 9 10 6 C 0.000000 7 H 1.085163 0.000000 8 C 1.500372 2.207580 0.000000 9 H 2.125503 2.759246 1.112080 0.000000 10 H 2.154110 2.399901 1.106201 1.769157 0.000000 11 C 2.863511 3.898518 2.603317 3.157184 3.473835 12 H 3.235663 4.131217 3.205809 3.990180 3.886482 13 H 3.889513 4.949723 3.446827 3.787118 4.305169 14 C 2.549761 3.459095 1.542064 2.175601 2.174531 15 H 3.412692 4.314194 2.165144 2.306267 2.694365 16 H 3.112170 3.831506 2.168425 3.003975 2.310632 11 12 13 14 15 11 C 0.000000 12 H 1.107744 0.000000 13 H 1.105025 1.767792 0.000000 14 C 1.539521 2.171587 2.175606 0.000000 15 H 2.174443 2.975904 2.302395 1.106350 0.000000 16 H 2.163486 2.281223 2.750635 1.107117 1.765384 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.397276 -0.223761 0.339009 2 1 0 1.353545 -0.261839 1.447671 3 1 0 2.451830 -0.411770 0.065603 4 6 0 0.946061 1.129041 -0.125627 5 1 0 1.719180 1.832813 -0.415188 6 6 0 -0.360176 1.411306 -0.184858 7 1 0 -0.742155 2.366292 -0.530792 8 6 0 -1.382646 0.405431 0.255467 9 1 0 -1.510447 0.505008 1.355683 10 1 0 -2.370602 0.637759 -0.184586 11 6 0 0.498441 -1.319472 -0.257841 12 1 0 0.724184 -1.410531 -1.338509 13 1 0 0.758897 -2.294639 0.191928 14 6 0 -1.006999 -1.052700 -0.077261 15 1 0 -1.404418 -1.709269 0.719599 16 1 0 -1.531754 -1.352893 -1.004745 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6301048 4.5770937 2.5703079 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4210764375 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\TS_finalopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.000002 0.000052 -0.009204 Ang= -1.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997963 -0.000110 -0.000533 0.063791 Ang= -7.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.189148628633E-02 A.U. after 8 cycles NFock= 7 Conv=0.56D-08 -V/T= 0.9999 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 -0.000031839 0.000006547 0.000414462 2 1 0.000075163 -0.000064959 -0.000005685 3 1 0.000072101 0.000095264 -0.000001532 4 6 -0.000270436 0.000410690 -0.000647529 5 1 -0.000091156 -0.000120072 0.000188134 6 6 0.000408870 -0.000604259 0.000143343 7 1 -0.000107478 0.000126379 0.000183389 8 6 0.000293326 0.000244377 0.000038144 9 1 0.000005494 0.000171938 -0.000158700 10 1 -0.000257755 0.000070819 -0.000174741 11 6 -0.000332218 0.000020117 0.000087902 12 1 -0.000175093 0.000128973 -0.000110833 13 1 0.000085756 -0.000297690 -0.000038185 14 6 0.000187444 -0.000078047 0.000080567 15 1 0.000058249 -0.000018063 0.000074763 16 1 0.000079571 -0.000092013 -0.000073499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647529 RMS 0.000213451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000399055 RMS 0.000113145 Search for a local minimum. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 19 18 21 20 23 22 25 24 26 ITU= 0 0 0 0 0 0 0 0 1 1 -1 1 -1 -1 1 1 -1 1 1 1 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00015 0.00272 0.00894 0.01634 0.01805 Eigenvalues --- 0.02833 0.03229 0.03372 0.03975 0.04401 Eigenvalues --- 0.04720 0.05352 0.05667 0.07099 0.08573 Eigenvalues --- 0.08836 0.09175 0.09646 0.09972 0.11475 Eigenvalues --- 0.12538 0.15845 0.16067 0.18785 0.19873 Eigenvalues --- 0.21782 0.25895 0.27894 0.29212 0.30322 Eigenvalues --- 0.31613 0.32352 0.32721 0.32851 0.33013 Eigenvalues --- 0.33060 0.34684 0.35276 0.35784 0.37867 Eigenvalues --- 0.41427 0.64994 RFO step: Lambda=-2.83778314D-04 EMin=-1.53047447D-04 Quartic linear search produced a step of -0.00317. Iteration 1 RMS(Cart)= 0.09242132 RMS(Int)= 0.00968732 Iteration 2 RMS(Cart)= 0.00960981 RMS(Int)= 0.00154869 Iteration 3 RMS(Cart)= 0.00007715 RMS(Int)= 0.00154710 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00154710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09793 0.00000 0.00001 0.00243 0.00244 2.10037 R2 2.08914 0.00007 -0.00001 -0.00501 -0.00502 2.08412 R3 2.83431 0.00019 0.00000 0.00167 0.00267 2.83698 R4 2.90595 0.00024 0.00000 -0.00395 -0.00360 2.90235 R5 2.05003 -0.00019 0.00000 0.00041 0.00040 2.05043 R6 2.52788 -0.00040 0.00000 -0.00053 0.00070 2.52859 R7 2.05066 0.00010 0.00000 0.00103 0.00103 2.05169 R8 2.83529 -0.00035 -0.00001 -0.00047 -0.00015 2.83514 R9 2.10153 -0.00015 0.00000 0.00102 0.00102 2.10255 R10 2.09042 0.00031 0.00000 -0.00034 -0.00034 2.09008 R11 2.91408 0.00014 0.00000 0.00252 0.00118 2.91526 R12 2.09333 0.00006 0.00000 0.00000 0.00000 2.09334 R13 2.08819 0.00027 0.00000 -0.00080 -0.00080 2.08739 R14 2.90927 -0.00028 0.00000 -0.00347 -0.00485 2.90442 R15 2.09070 0.00005 0.00000 -0.00007 -0.00007 2.09063 R16 2.09215 0.00006 0.00000 -0.00022 -0.00022 2.09193 A1 1.85325 -0.00004 0.00000 0.00146 0.00119 1.85444 A2 1.90546 0.00013 -0.00001 0.00877 0.00882 1.91428 A3 1.91786 -0.00004 0.00000 0.00351 0.00383 1.92169 A4 1.94308 -0.00009 0.00000 -0.00429 -0.00322 1.93987 A5 1.91813 0.00013 0.00001 0.00590 0.00655 1.92468 A6 1.92474 -0.00009 0.00000 -0.01450 -0.01632 1.90842 A7 2.04140 0.00002 0.00000 -0.00181 -0.00105 2.04036 A8 2.09186 -0.00010 -0.00001 0.00520 0.00364 2.09550 A9 2.14981 0.00008 0.00000 -0.00346 -0.00270 2.14711 A10 2.14544 -0.00006 0.00000 -0.00741 -0.00632 2.13911 A11 2.10713 0.00021 0.00000 0.01833 0.01620 2.12333 A12 2.03048 -0.00016 0.00000 -0.01095 -0.00989 2.02059 A13 1.88455 -0.00013 0.00000 -0.00945 -0.00742 1.87714 A14 1.92952 -0.00004 0.00000 -0.00679 -0.00539 1.92413 A15 1.98733 0.00003 0.00000 0.02322 0.01755 2.00488 A16 1.84639 0.00000 0.00000 -0.00166 -0.00242 1.84397 A17 1.90300 0.00010 0.00001 -0.00609 -0.00516 1.89784 A18 1.90744 0.00004 0.00000 -0.00114 0.00116 1.90860 A19 1.89452 0.00005 0.00000 0.00167 0.00342 1.89794 A20 1.91034 0.00004 0.00000 0.00419 0.00577 1.91611 A21 1.98512 0.00004 0.00000 -0.01250 -0.01808 1.96704 A22 1.85094 0.00003 0.00000 0.00452 0.00366 1.85460 A23 1.90493 -0.00014 -0.00001 0.00416 0.00527 1.91020 A24 1.91310 -0.00001 0.00000 -0.00083 0.00137 1.91447 A25 2.01237 -0.00008 -0.00001 0.00299 -0.00480 2.00758 A26 1.89467 0.00009 0.00000 -0.00089 0.00159 1.89626 A27 1.89831 0.00006 0.00000 0.00117 0.00342 1.90172 A28 1.91019 0.00000 0.00000 -0.00211 -0.00007 1.91011 A29 1.89467 -0.00007 0.00000 -0.00216 0.00048 1.89515 A30 1.84650 0.00000 0.00000 0.00089 -0.00026 1.84624 D1 1.77165 -0.00007 -0.00001 -0.02384 -0.02345 1.74819 D2 -1.38601 0.00003 0.00002 -0.02922 -0.02915 -1.41515 D3 -0.26880 -0.00006 0.00000 -0.02849 -0.02844 -0.29724 D4 2.85673 0.00004 0.00002 -0.03387 -0.03413 2.82260 D5 -2.40276 -0.00009 -0.00001 -0.02298 -0.02339 -2.42615 D6 0.72277 0.00001 0.00002 -0.02836 -0.02908 0.69369 D7 -2.92782 -0.00006 -0.00002 -0.09481 -0.09546 -3.02328 D8 -0.91494 0.00002 -0.00002 -0.08626 -0.08605 -1.00099 D9 1.23132 0.00007 -0.00001 -0.09302 -0.09267 1.13866 D10 -0.89457 -0.00006 -0.00002 -0.08754 -0.08787 -0.98243 D11 1.11831 0.00002 -0.00002 -0.07900 -0.07845 1.03986 D12 -3.01861 0.00007 -0.00001 -0.08575 -0.08507 -3.10368 D13 1.25402 -0.00014 -0.00001 -0.09872 -0.09844 1.15558 D14 -3.01629 -0.00006 -0.00001 -0.09018 -0.08903 -3.10532 D15 -0.87002 -0.00002 -0.00001 -0.09693 -0.09565 -0.96567 D16 -3.12100 -0.00012 -0.00002 0.01777 0.01845 -3.10255 D17 0.03843 -0.00005 0.00000 0.01956 0.01960 0.05804 D18 0.00349 -0.00002 0.00001 0.01206 0.01241 0.01591 D19 -3.12026 0.00006 0.00003 0.01386 0.01357 -3.10669 D20 1.48458 0.00007 -0.00002 0.10445 0.10467 1.58926 D21 -2.78642 -0.00003 -0.00002 0.09346 0.09480 -2.69162 D22 -0.63128 0.00002 -0.00003 0.10390 0.10523 -0.52605 D23 -1.64030 0.00014 -0.00001 0.10612 0.10574 -1.53456 D24 0.37188 0.00003 -0.00001 0.09513 0.09587 0.46775 D25 2.52702 0.00008 -0.00001 0.10557 0.10630 2.63332 D26 0.41212 -0.00008 0.00004 -0.22090 -0.22046 0.19165 D27 2.56182 -0.00006 0.00003 -0.22225 -0.22271 2.33911 D28 -1.72008 0.00002 0.00004 -0.22106 -0.22037 -1.94045 D29 -1.69345 0.00000 0.00003 -0.21983 -0.21886 -1.91230 D30 0.45626 0.00002 0.00003 -0.22118 -0.22111 0.23515 D31 2.45755 0.00010 0.00004 -0.21999 -0.21877 2.23878 D32 2.57920 -0.00007 0.00003 -0.21389 -0.21378 2.36541 D33 -1.55428 -0.00006 0.00003 -0.21524 -0.21603 -1.77032 D34 0.44701 0.00003 0.00003 -0.21405 -0.21369 0.23331 D35 0.31385 0.00006 -0.00002 0.21705 0.21681 0.53066 D36 -1.82761 0.00000 -0.00002 0.21773 0.21823 -1.60938 D37 2.44798 0.00003 -0.00002 0.21898 0.21831 2.66629 D38 -1.80441 0.00008 -0.00002 0.22031 0.22078 -1.58363 D39 2.33732 0.00002 -0.00002 0.22100 0.22220 2.55952 D40 0.32973 0.00005 -0.00002 0.22225 0.22228 0.55201 D41 2.45860 0.00013 -0.00002 0.21302 0.21262 2.67122 D42 0.31714 0.00007 -0.00002 0.21370 0.21404 0.53118 D43 -1.69045 0.00010 -0.00002 0.21495 0.21412 -1.47633 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.348600 0.001800 NO RMS Displacement 0.099291 0.001200 NO Predicted change in Energy=-2.673384D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.330388 0.103806 0.106620 2 1 0 -1.397122 -0.031234 1.207835 3 1 0 -0.255017 0.143855 -0.134822 4 6 0 -2.022148 1.375926 -0.289587 5 1 0 -1.392580 2.240058 -0.474625 6 6 0 -3.353171 1.401215 -0.424385 7 1 0 -3.891464 2.288553 -0.743180 8 6 0 -4.198622 0.200321 -0.117893 9 1 0 -4.499452 0.265801 0.951284 10 1 0 -5.140876 0.238051 -0.695839 11 6 0 -1.993399 -1.080823 -0.611668 12 1 0 -1.807614 -0.986621 -1.699653 13 1 0 -1.514096 -2.024841 -0.296643 14 6 0 -3.506945 -1.157939 -0.355814 15 1 0 -3.700209 -1.810861 0.516123 16 1 0 -3.985604 -1.658998 -1.219111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111468 0.000000 3 H 1.102869 1.771380 0.000000 4 C 1.501266 2.147796 2.159792 0.000000 5 H 2.214788 2.826562 2.409062 1.085043 0.000000 6 C 2.461075 2.922701 3.356092 1.338071 2.133095 7 H 3.471943 3.925507 4.265392 2.129079 2.513740 8 C 2.878626 3.107986 3.944046 2.479630 3.487356 9 H 3.283697 3.127060 4.382890 2.984824 3.947601 10 H 3.896381 4.208584 4.918865 3.344588 4.255195 11 C 1.535860 2.183523 2.179263 2.477938 3.377575 12 H 2.163192 3.087839 2.477343 2.759699 3.476263 13 H 2.174283 2.500321 2.512908 3.438514 4.270340 14 C 2.557977 2.857589 3.509777 2.937598 4.003877 15 H 3.074035 2.991612 4.014223 3.690619 4.766201 16 H 3.451842 3.903834 4.282901 3.732283 4.741378 6 7 8 9 10 6 C 0.000000 7 H 1.085706 0.000000 8 C 1.500290 2.201372 0.000000 9 H 2.120281 2.707837 1.112621 0.000000 10 H 2.150006 2.401630 1.106023 1.767826 0.000000 11 C 2.836295 3.869449 2.597721 3.246000 3.413668 12 H 3.117180 3.998003 3.102856 3.980203 3.690271 13 H 3.890549 4.945365 3.491415 3.964431 4.293433 14 C 2.564687 3.489443 1.542691 2.172697 2.175807 15 H 3.364881 4.292740 2.166852 2.267307 2.782520 16 H 3.224355 3.977251 2.171434 2.946099 2.281942 11 12 13 14 15 11 C 0.000000 12 H 1.107746 0.000000 13 H 1.104600 1.769884 0.000000 14 C 1.536955 2.173241 2.174043 0.000000 15 H 2.172111 3.028357 2.342106 1.106315 0.000000 16 H 2.161517 2.329517 2.663295 1.107003 1.765092 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.389968 -0.296597 0.336237 2 1 0 1.339054 -0.376882 1.443632 3 1 0 2.434013 -0.518168 0.058392 4 6 0 0.998872 1.089137 -0.088716 5 1 0 1.804744 1.774715 -0.329281 6 6 0 -0.293790 1.422239 -0.180918 7 1 0 -0.622521 2.400577 -0.517885 8 6 0 -1.383059 0.464137 0.201711 9 1 0 -1.615848 0.632646 1.276579 10 1 0 -2.313446 0.703776 -0.346230 11 6 0 0.439417 -1.314551 -0.311133 12 1 0 0.596984 -1.301497 -1.407538 13 1 0 0.697442 -2.334207 0.026306 14 6 0 -1.038354 -1.025539 -0.003084 15 1 0 -1.342668 -1.586518 0.900591 16 1 0 -1.656074 -1.427400 -0.829151 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6533106 4.5639285 2.5673591 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4381182947 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\TS_finalopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999803 -0.001066 -0.000664 0.019802 Ang= -2.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.219261513212E-02 A.U. after 13 cycles NFock= 12 Conv=0.22D-08 -V/T= 0.9999 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 -0.000926645 0.001358116 0.000886233 2 1 -0.000007880 0.000321647 -0.000983407 3 1 0.001299073 -0.000127729 -0.000181685 4 6 -0.000879865 -0.000006604 0.000172734 5 1 -0.000093079 -0.000245820 0.000100381 6 6 0.001210451 -0.000643568 0.000066121 7 1 -0.000218243 0.000448179 0.000440313 8 6 0.000235510 0.000355493 0.000418107 9 1 -0.000269373 0.000181106 -0.000222950 10 1 -0.000284186 0.000135073 -0.000577228 11 6 -0.000104854 -0.000800554 0.000230948 12 1 -0.000176007 -0.000027120 -0.000156645 13 1 0.000104835 -0.000526748 -0.000170377 14 6 -0.000114920 -0.000189644 -0.000282362 15 1 0.000261476 -0.000016441 0.000218841 16 1 -0.000036296 -0.000215386 0.000040977 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358116 RMS 0.000496301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001301819 RMS 0.000295732 Search for a local minimum. Step number 27 out of a maximum of 99 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 26 27 DE= -3.01D-04 DEPred=-2.67D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.00D+00 DXNew= 5.2566D-01 2.9991D+00 Trust test= 1.13D+00 RLast= 1.00D+00 DXMaxT set to 5.26D-01 ITU= 1 0 0 0 0 0 0 0 0 1 1 -1 1 -1 -1 1 1 -1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- -0.00040 0.00148 0.00883 0.01640 0.01835 Eigenvalues --- 0.02854 0.03134 0.03255 0.03934 0.04398 Eigenvalues --- 0.04737 0.05334 0.05666 0.07003 0.08463 Eigenvalues --- 0.08689 0.09159 0.09598 0.10098 0.11385 Eigenvalues --- 0.12545 0.15851 0.16082 0.18483 0.19840 Eigenvalues --- 0.21843 0.24858 0.27785 0.29252 0.30221 Eigenvalues --- 0.31322 0.32384 0.32725 0.32879 0.33010 Eigenvalues --- 0.33039 0.34676 0.35479 0.35787 0.37807 Eigenvalues --- 0.41064 0.65171 Use linear search instead of GDIIS. RFO step: Lambda=-8.48365122D-04 EMin=-3.97426182D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09940470 RMS(Int)= 0.01594159 Iteration 2 RMS(Cart)= 0.01527379 RMS(Int)= 0.00164875 Iteration 3 RMS(Cart)= 0.00019990 RMS(Int)= 0.00163777 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00163777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10037 -0.00101 0.00000 -0.00833 -0.00833 2.09204 R2 2.08412 0.00130 0.00000 0.01161 0.01161 2.09573 R3 2.83698 -0.00037 0.00000 -0.00758 -0.00632 2.83066 R4 2.90235 0.00109 0.00000 0.00444 0.00527 2.90762 R5 2.05043 -0.00027 0.00000 0.00169 0.00169 2.05212 R6 2.52859 -0.00091 0.00000 -0.00420 -0.00366 2.52493 R7 2.05169 0.00035 0.00000 0.00432 0.00432 2.05601 R8 2.83514 -0.00010 0.00000 -0.00360 -0.00424 2.83089 R9 2.10255 -0.00013 0.00000 -0.00030 -0.00030 2.10225 R10 2.09008 0.00055 0.00000 0.00279 0.00279 2.09287 R11 2.91526 0.00062 0.00000 0.00064 -0.00073 2.91454 R12 2.09334 0.00012 0.00000 -0.00104 -0.00104 2.09230 R13 2.08739 0.00045 0.00000 0.00246 0.00246 2.08985 R14 2.90442 0.00011 0.00000 -0.00038 -0.00092 2.90351 R15 2.09063 0.00014 0.00000 0.00049 0.00049 2.09112 R16 2.09193 0.00008 0.00000 0.00098 0.00098 2.09291 A1 1.85444 0.00001 0.00000 -0.00215 -0.00238 1.85206 A2 1.91428 -0.00029 0.00000 -0.01329 -0.01322 1.90106 A3 1.92169 -0.00001 0.00000 -0.00215 -0.00186 1.91982 A4 1.93987 0.00015 0.00000 0.00326 0.00415 1.94402 A5 1.92468 -0.00008 0.00000 -0.00571 -0.00513 1.91955 A6 1.90842 0.00021 0.00000 0.01911 0.01748 1.92590 A7 2.04036 -0.00015 0.00000 -0.01203 -0.01059 2.02977 A8 2.09550 0.00014 0.00000 0.02267 0.01978 2.11528 A9 2.14711 0.00001 0.00000 -0.01061 -0.00917 2.13794 A10 2.13911 -0.00012 0.00000 -0.01184 -0.00947 2.12964 A11 2.12333 0.00025 0.00000 0.02797 0.02323 2.14656 A12 2.02059 -0.00013 0.00000 -0.01623 -0.01387 2.00672 A13 1.87714 -0.00022 0.00000 -0.00202 0.00025 1.87739 A14 1.92413 -0.00005 0.00000 -0.01560 -0.01331 1.91082 A15 2.00488 0.00010 0.00000 0.02003 0.01260 2.01748 A16 1.84397 0.00000 0.00000 -0.00274 -0.00371 1.84026 A17 1.89784 0.00010 0.00000 0.00061 0.00229 1.90013 A18 1.90860 0.00006 0.00000 -0.00185 0.00067 1.90927 A19 1.89794 0.00007 0.00000 0.00368 0.00472 1.90266 A20 1.91611 0.00033 0.00000 0.00388 0.00522 1.92132 A21 1.96704 -0.00023 0.00000 -0.00275 -0.00669 1.96035 A22 1.85460 -0.00009 0.00000 -0.00320 -0.00381 1.85079 A23 1.91020 -0.00013 0.00000 -0.00099 -0.00025 1.90995 A24 1.91447 0.00005 0.00000 -0.00063 0.00100 1.91547 A25 2.00758 -0.00014 0.00000 0.00980 0.00260 2.01018 A26 1.89626 0.00003 0.00000 0.00022 0.00229 1.89855 A27 1.90172 0.00021 0.00000 -0.00106 0.00123 1.90295 A28 1.91011 0.00003 0.00000 -0.00883 -0.00675 1.90337 A29 1.89515 -0.00011 0.00000 0.00086 0.00311 1.89826 A30 1.84624 -0.00001 0.00000 -0.00189 -0.00296 1.84328 D1 1.74819 -0.00009 0.00000 -0.09644 -0.09620 1.65199 D2 -1.41515 -0.00008 0.00000 -0.09546 -0.09529 -1.51045 D3 -0.29724 -0.00001 0.00000 -0.08753 -0.08761 -0.38485 D4 2.82260 0.00000 0.00000 -0.08656 -0.08670 2.73589 D5 -2.42615 -0.00015 0.00000 -0.09540 -0.09592 -2.52207 D6 0.69369 -0.00014 0.00000 -0.09442 -0.09501 0.59868 D7 -3.02328 -0.00018 0.00000 0.02065 0.02012 -3.00316 D8 -1.00099 -0.00006 0.00000 0.02104 0.02113 -0.97986 D9 1.13866 0.00009 0.00000 0.02113 0.02153 1.16019 D10 -0.98243 -0.00022 0.00000 0.01332 0.01306 -0.96937 D11 1.03986 -0.00010 0.00000 0.01370 0.01407 1.05393 D12 -3.10368 0.00005 0.00000 0.01380 0.01447 -3.08921 D13 1.15558 0.00006 0.00000 0.02631 0.02657 1.18215 D14 -3.10532 0.00017 0.00000 0.02670 0.02757 -3.07774 D15 -0.96567 0.00032 0.00000 0.02679 0.02798 -0.93769 D16 -3.10255 -0.00016 0.00000 -0.01460 -0.01448 -3.11703 D17 0.05804 -0.00003 0.00000 -0.00776 -0.00809 0.04995 D18 0.01591 -0.00015 0.00000 -0.01354 -0.01350 0.00241 D19 -3.10669 -0.00002 0.00000 -0.00670 -0.00711 -3.11380 D20 1.58926 0.00017 0.00000 0.19587 0.19562 1.78488 D21 -2.69162 0.00002 0.00000 0.18342 0.18457 -2.50704 D22 -0.52605 0.00014 0.00000 0.18353 0.18416 -0.34189 D23 -1.53456 0.00030 0.00000 0.20226 0.20158 -1.33298 D24 0.46775 0.00015 0.00000 0.18982 0.19054 0.65829 D25 2.63332 0.00027 0.00000 0.18992 0.19012 2.82344 D26 0.19165 -0.00026 0.00000 -0.24109 -0.24092 -0.04926 D27 2.33911 -0.00030 0.00000 -0.24557 -0.24614 2.09297 D28 -1.94045 -0.00018 0.00000 -0.24825 -0.24777 -2.18821 D29 -1.91230 -0.00012 0.00000 -0.25232 -0.25151 -2.16381 D30 0.23515 -0.00016 0.00000 -0.25680 -0.25673 -0.02158 D31 2.23878 -0.00004 0.00000 -0.25948 -0.25836 1.98042 D32 2.36541 -0.00021 0.00000 -0.24840 -0.24871 2.11670 D33 -1.77032 -0.00025 0.00000 -0.25288 -0.25394 -2.02426 D34 0.23331 -0.00012 0.00000 -0.25556 -0.25556 -0.02225 D35 0.53066 -0.00024 0.00000 0.14203 0.14141 0.67206 D36 -1.60938 -0.00019 0.00000 0.14159 0.14179 -1.46759 D37 2.66629 -0.00014 0.00000 0.14810 0.14723 2.81352 D38 -1.58363 -0.00008 0.00000 0.13987 0.14003 -1.44360 D39 2.55952 -0.00004 0.00000 0.13943 0.14041 2.69993 D40 0.55201 0.00001 0.00000 0.14594 0.14585 0.69786 D41 2.67122 0.00007 0.00000 0.14465 0.14420 2.81542 D42 0.53118 0.00011 0.00000 0.14422 0.14458 0.67576 D43 -1.47633 0.00016 0.00000 0.15073 0.15002 -1.32631 Item Value Threshold Converged? Maximum Force 0.001302 0.000450 NO RMS Force 0.000296 0.000300 YES Maximum Displacement 0.430738 0.001800 NO RMS Displacement 0.108933 0.001200 NO Predicted change in Energy=-8.257972D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303947 0.094229 0.066718 2 1 0 -1.294333 -0.065084 1.162211 3 1 0 -0.241233 0.143604 -0.246505 4 6 0 -2.021348 1.374887 -0.231639 5 1 0 -1.401088 2.259447 -0.341593 6 6 0 -3.349249 1.406830 -0.376252 7 1 0 -3.881579 2.325123 -0.615189 8 6 0 -4.218917 0.200901 -0.193086 9 1 0 -4.699937 0.282565 0.806673 10 1 0 -5.050632 0.230885 -0.923776 11 6 0 -2.003322 -1.085696 -0.630481 12 1 0 -1.878702 -0.982750 -1.725815 13 1 0 -1.509941 -2.036263 -0.354766 14 6 0 -3.499982 -1.160072 -0.291047 15 1 0 -3.626838 -1.699707 0.666661 16 1 0 -4.007657 -1.782632 -1.053470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107058 0.000000 3 H 1.109012 1.771172 0.000000 4 C 1.497921 2.131874 2.164507 0.000000 5 H 2.205521 2.770608 2.414767 1.085937 0.000000 6 C 2.470305 2.959068 3.357430 1.336134 2.126850 7 H 3.476503 3.945387 4.259938 2.123798 2.496398 8 C 2.928469 3.234312 3.978455 2.491794 3.492825 9 H 3.480769 3.441716 4.583507 3.073451 4.013600 10 H 3.877809 4.306823 4.857636 3.311246 4.215824 11 C 1.538647 2.181297 2.182561 2.492763 3.411176 12 H 2.168733 3.086146 2.477566 2.794881 3.557531 13 H 2.181531 2.496649 2.524512 3.451469 4.297109 14 C 2.554180 2.859344 3.510128 2.935286 4.012608 15 H 2.995657 2.891045 3.961564 3.582969 4.652466 16 H 3.476705 3.901454 4.306683 3.819784 4.862034 6 7 8 9 10 6 C 0.000000 7 H 1.087992 0.000000 8 C 1.498044 2.191868 0.000000 9 H 2.118406 2.619818 1.112461 0.000000 10 H 2.139470 2.418210 1.107500 1.766384 0.000000 11 C 2.844088 3.893811 2.599136 3.348027 3.332493 12 H 3.113506 4.023310 3.037581 3.996735 3.489601 13 H 3.903640 4.971335 3.517044 4.111202 4.242667 14 C 2.572735 3.520975 1.542308 2.173956 2.177068 15 H 3.288662 4.231700 2.168417 2.258439 2.878170 16 H 3.326378 4.132993 2.172394 2.864337 2.271315 11 12 13 14 15 11 C 0.000000 12 H 1.107197 0.000000 13 H 1.105903 1.767951 0.000000 14 C 1.536469 2.172223 2.175323 0.000000 15 H 2.166885 3.048598 2.374413 1.106573 0.000000 16 H 2.163793 2.371562 2.605974 1.107522 1.763732 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.435672 -0.171751 0.288170 2 1 0 1.469013 -0.279099 1.389506 3 1 0 2.480839 -0.287452 -0.064175 4 6 0 0.891396 1.181767 -0.051714 5 1 0 1.623441 1.963907 -0.229550 6 6 0 -0.424057 1.393717 -0.151290 7 1 0 -0.833107 2.365603 -0.419327 8 6 0 -1.444471 0.332375 0.125195 9 1 0 -1.867080 0.527978 1.135498 10 1 0 -2.293867 0.444872 -0.576536 11 6 0 0.550413 -1.272807 -0.321276 12 1 0 0.642053 -1.240112 -1.424190 13 1 0 0.917983 -2.269388 -0.013480 14 6 0 -0.926476 -1.119431 0.073710 15 1 0 -1.086816 -1.590128 1.062264 16 1 0 -1.547318 -1.699401 -0.636779 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6506618 4.5493409 2.5350162 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2647167899 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\TS_finalopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998866 0.002897 -0.002017 -0.047486 Ang= 5.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.295666245981E-02 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 0.9999 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 0.000686166 -0.002058091 -0.000788856 2 1 0.000375591 -0.000647957 0.001530280 3 1 -0.001636393 0.000256454 0.000122581 4 6 0.000895379 0.000577660 -0.001889129 5 1 0.000075901 0.000185322 0.000275681 6 6 0.000011276 0.000397870 0.000607930 7 1 -0.000019869 0.000218466 0.000184977 8 6 -0.000279958 -0.000520694 -0.000286611 9 1 -0.000232439 -0.000267139 -0.000222434 10 1 -0.000054277 -0.000094641 -0.000756301 11 6 -0.000326505 0.001429403 -0.000204104 12 1 -0.000067010 0.000498633 -0.000233664 13 1 -0.000183342 0.000432361 0.000126133 14 6 0.000312122 -0.000631626 0.000802090 15 1 0.000277694 0.000169349 0.000508162 16 1 0.000165663 0.000054630 0.000223264 ------------------------------------------------------------------- Cartesian Forces: Max 0.002058091 RMS 0.000675938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001610801 RMS 0.000418824 Search for a local minimum. Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 27 28 DE= -7.64D-04 DEPred=-8.26D-04 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 1.02D+00 DXNew= 8.8405D-01 3.0487D+00 Trust test= 9.25D-01 RLast= 1.02D+00 DXMaxT set to 8.84D-01 ITU= 1 1 0 0 0 0 0 0 0 0 1 1 -1 1 -1 -1 1 1 -1 1 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.02027 0.00022 0.00740 0.00896 0.01694 Eigenvalues --- 0.01876 0.02871 0.03251 0.03850 0.04312 Eigenvalues --- 0.04736 0.05311 0.05466 0.06859 0.08303 Eigenvalues --- 0.08504 0.09064 0.09603 0.10184 0.10691 Eigenvalues --- 0.12576 0.13976 0.15894 0.16120 0.19763 Eigenvalues --- 0.20652 0.21806 0.27927 0.29200 0.30184 Eigenvalues --- 0.31203 0.32364 0.32713 0.32791 0.33010 Eigenvalues --- 0.33058 0.34648 0.35101 0.35811 0.37805 Eigenvalues --- 0.40829 0.64588 RFO step: Lambda=-2.06382365D-02 EMin=-2.02726484D-02 I= 1 Eig= -2.03D-02 Dot1= 1.64D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.64D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -4.39D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07373084 RMS(Int)= 0.00392466 Iteration 2 RMS(Cart)= 0.00463989 RMS(Int)= 0.00208443 Iteration 3 RMS(Cart)= 0.00001411 RMS(Int)= 0.00208440 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00208440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09204 0.00161 0.00000 0.10999 0.10999 2.20203 R2 2.09573 -0.00159 0.00000 -0.11306 -0.11306 1.98267 R3 2.83066 0.00060 0.00000 0.05917 0.05847 2.88913 R4 2.90762 -0.00157 0.00000 -0.10876 -0.10844 2.79918 R5 2.05212 0.00017 0.00000 0.01049 0.01049 2.06262 R6 2.52493 0.00056 0.00000 0.02386 0.02367 2.54860 R7 2.05601 0.00015 0.00000 -0.00053 -0.00053 2.05547 R8 2.83089 0.00091 0.00000 0.04805 0.04855 2.87944 R9 2.10225 -0.00012 0.00000 -0.00098 -0.00098 2.10126 R10 2.09287 0.00054 0.00000 0.01356 0.01356 2.10643 R11 2.91454 -0.00022 0.00000 -0.01580 -0.01541 2.89913 R12 2.09230 0.00027 0.00000 0.01299 0.01299 2.10529 R13 2.08985 -0.00042 0.00000 -0.02091 -0.02091 2.06895 R14 2.90351 -0.00064 0.00000 -0.05156 -0.05189 2.85162 R15 2.09112 0.00033 0.00000 0.00964 0.00964 2.10076 R16 2.09291 -0.00026 0.00000 -0.00866 -0.00866 2.08426 A1 1.85206 -0.00001 0.00000 -0.00147 0.00073 1.85279 A2 1.90106 0.00066 0.00000 0.12370 0.12645 2.02751 A3 1.91982 -0.00022 0.00000 0.02604 0.02512 1.94494 A4 1.94402 -0.00048 0.00000 -0.10538 -0.10581 1.83821 A5 1.91955 0.00021 0.00000 0.03003 0.02509 1.94464 A6 1.92590 -0.00016 0.00000 -0.06755 -0.07169 1.85420 A7 2.02977 0.00019 0.00000 0.02942 0.02964 2.05940 A8 2.11528 -0.00040 0.00000 -0.04617 -0.04830 2.06698 A9 2.13794 0.00021 0.00000 0.01788 0.01821 2.15615 A10 2.12964 -0.00007 0.00000 -0.00737 -0.00747 2.12217 A11 2.14656 -0.00003 0.00000 -0.00304 -0.00350 2.14307 A12 2.00672 0.00010 0.00000 0.01120 0.01112 2.01784 A13 1.87739 0.00025 0.00000 0.01663 0.01880 1.89619 A14 1.91082 0.00005 0.00000 0.02166 0.02017 1.93099 A15 2.01748 -0.00015 0.00000 -0.00994 -0.01151 2.00597 A16 1.84026 0.00007 0.00000 0.00558 0.00496 1.84522 A17 1.90013 -0.00023 0.00000 -0.02090 -0.02189 1.87825 A18 1.90927 0.00002 0.00000 -0.01152 -0.00956 1.89971 A19 1.90266 -0.00011 0.00000 0.03115 0.03326 1.93592 A20 1.92132 -0.00057 0.00000 -0.07164 -0.07091 1.85041 A21 1.96035 0.00076 0.00000 0.01487 0.00550 1.96585 A22 1.85079 0.00030 0.00000 0.03397 0.03415 1.88494 A23 1.90995 -0.00014 0.00000 0.03364 0.03520 1.94515 A24 1.91547 -0.00027 0.00000 -0.03972 -0.03924 1.87623 A25 2.01018 -0.00025 0.00000 -0.05543 -0.05899 1.95119 A26 1.89855 0.00027 0.00000 0.05548 0.05756 1.95611 A27 1.90295 -0.00008 0.00000 -0.01853 -0.02160 1.88135 A28 1.90337 0.00005 0.00000 0.03973 0.03956 1.94293 A29 1.89826 -0.00004 0.00000 -0.03101 -0.03095 1.86731 A30 1.84328 0.00008 0.00000 0.01561 0.01589 1.85916 D1 1.65199 -0.00015 0.00000 -0.02571 -0.02686 1.62513 D2 -1.51045 -0.00002 0.00000 0.03404 0.03147 -1.47897 D3 -0.38485 -0.00026 0.00000 -0.03826 -0.03442 -0.41927 D4 2.73589 -0.00013 0.00000 0.02148 0.02392 2.75981 D5 -2.52207 -0.00009 0.00000 0.04325 0.03797 -2.48410 D6 0.59868 0.00004 0.00000 0.10300 0.09630 0.69498 D7 -3.00316 0.00022 0.00000 -0.01734 -0.01811 -3.02128 D8 -0.97986 0.00020 0.00000 0.00124 0.00056 -0.97930 D9 1.16019 -0.00003 0.00000 -0.09116 -0.09216 1.06802 D10 -0.96937 0.00020 0.00000 0.01385 0.01404 -0.95533 D11 1.05393 0.00019 0.00000 0.03243 0.03271 1.08664 D12 -3.08921 -0.00004 0.00000 -0.05997 -0.06001 3.13397 D13 1.18215 -0.00037 0.00000 -0.14467 -0.14435 1.03780 D14 -3.07774 -0.00038 0.00000 -0.12609 -0.12567 3.07977 D15 -0.93769 -0.00061 0.00000 -0.21849 -0.21840 -1.15609 D16 -3.11703 -0.00003 0.00000 0.01123 0.01274 -3.10429 D17 0.04995 -0.00021 0.00000 -0.02853 -0.02908 0.02087 D18 0.00241 0.00011 0.00000 0.07481 0.07462 0.07702 D19 -3.11380 -0.00007 0.00000 0.03505 0.03279 -3.08101 D20 1.78488 0.00019 0.00000 -0.00580 -0.00351 1.78137 D21 -2.50704 0.00044 0.00000 0.02049 0.02348 -2.48356 D22 -0.34189 0.00039 0.00000 0.01530 0.01836 -0.32353 D23 -1.33298 0.00002 0.00000 -0.04275 -0.04278 -1.37576 D24 0.65829 0.00027 0.00000 -0.01647 -0.01579 0.64250 D25 2.82344 0.00022 0.00000 -0.02165 -0.02091 2.80253 D26 -0.04926 -0.00025 0.00000 -0.08120 -0.07674 -0.12600 D27 2.09297 -0.00015 0.00000 -0.02512 -0.02358 2.06939 D28 -2.18821 0.00004 0.00000 0.01324 0.01475 -2.17346 D29 -2.16381 -0.00030 0.00000 -0.08004 -0.07690 -2.24071 D30 -0.02158 -0.00020 0.00000 -0.02396 -0.02374 -0.04533 D31 1.98042 -0.00001 0.00000 0.01440 0.01458 1.99501 D32 2.11670 -0.00027 0.00000 -0.06907 -0.06616 2.05054 D33 -2.02426 -0.00018 0.00000 -0.01299 -0.01301 -2.03726 D34 -0.02225 0.00002 0.00000 0.02537 0.02532 0.00307 D35 0.67206 0.00066 0.00000 0.20550 0.20537 0.87743 D36 -1.46759 0.00044 0.00000 0.14106 0.14242 -1.32518 D37 2.81352 0.00035 0.00000 0.11803 0.11980 2.93332 D38 -1.44360 0.00039 0.00000 0.13285 0.13215 -1.31145 D39 2.69993 0.00017 0.00000 0.06841 0.06920 2.76913 D40 0.69786 0.00008 0.00000 0.04538 0.04658 0.74444 D41 2.81542 0.00025 0.00000 0.09526 0.09398 2.90940 D42 0.67576 0.00004 0.00000 0.03081 0.03103 0.70679 D43 -1.32631 -0.00006 0.00000 0.00779 0.00842 -1.31790 Item Value Threshold Converged? Maximum Force 0.001611 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.311196 0.001800 NO RMS Displacement 0.076220 0.001200 NO Predicted change in Energy=-5.267917D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.332097 0.044170 0.110767 2 1 0 -1.302544 -0.208873 1.247839 3 1 0 -0.332280 0.132715 -0.194707 4 6 0 -1.989227 1.371716 -0.267673 5 1 0 -1.348967 2.249917 -0.368565 6 6 0 -3.329337 1.405666 -0.415432 7 1 0 -3.846520 2.313780 -0.717036 8 6 0 -4.214938 0.185389 -0.195423 9 1 0 -4.702460 0.274800 0.799937 10 1 0 -5.045980 0.164056 -0.937996 11 6 0 -2.042070 -1.003645 -0.658752 12 1 0 -1.958697 -0.818072 -1.754091 13 1 0 -1.527676 -1.943811 -0.434790 14 6 0 -3.481384 -1.161478 -0.233805 15 1 0 -3.560374 -1.707922 0.731067 16 1 0 -3.974157 -1.792139 -0.992698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.165263 0.000000 3 H 1.049185 1.771732 0.000000 4 C 1.528861 2.294901 2.070246 0.000000 5 H 2.257292 2.942884 2.355085 1.091490 0.000000 6 C 2.473767 3.079139 3.263659 1.348659 2.153328 7 H 3.486934 4.086113 4.168903 2.130481 2.522555 8 C 2.902493 3.274214 3.883015 2.523169 3.536389 9 H 3.447825 3.463233 4.484192 3.115229 4.063546 10 H 3.860984 4.350891 4.772046 3.354327 4.282870 11 C 1.481261 2.194002 2.104764 2.407919 3.339202 12 H 2.147972 3.132609 2.445589 2.646798 3.421113 13 H 2.070736 2.427330 2.408023 3.351667 4.198057 14 C 2.488323 2.801797 3.404896 2.940196 4.025293 15 H 2.901692 2.758984 3.829568 3.598632 4.665191 16 H 3.401492 3.829393 4.195846 3.804680 4.859978 6 7 8 9 10 6 C 0.000000 7 H 1.087710 0.000000 8 C 1.523735 2.222130 0.000000 9 H 2.154402 2.681656 1.111941 0.000000 10 H 2.182093 2.471606 1.114675 1.775015 0.000000 11 C 2.742451 3.776869 2.519887 3.292396 3.234962 12 H 2.935246 3.801033 2.920103 3.904569 3.340943 13 H 3.803334 4.856313 3.436882 4.065222 4.132164 14 C 2.578049 3.527641 1.534153 2.150010 2.168153 15 H 3.325999 4.284036 2.207139 2.289168 2.914978 16 H 3.312852 4.117141 2.145750 2.831290 2.231255 11 12 13 14 15 11 C 0.000000 12 H 1.114072 0.000000 13 H 1.094839 1.787071 0.000000 14 C 1.509012 2.178938 2.114098 0.000000 15 H 2.175511 3.087589 2.355148 1.111673 0.000000 16 H 2.113340 2.364446 2.513868 1.102941 1.774732 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.320367 -0.524585 0.325855 2 1 0 1.310580 -0.771742 1.464562 3 1 0 2.273663 -0.790499 -0.022433 4 6 0 1.150930 0.948709 -0.045779 5 1 0 2.051937 1.548330 -0.187171 6 6 0 -0.098492 1.448026 -0.138010 7 1 0 -0.279659 2.479436 -0.432092 8 6 0 -1.343102 0.613448 0.138027 9 1 0 -1.723964 0.867588 1.151324 10 1 0 -2.161724 0.883197 -0.568793 11 6 0 0.256140 -1.259067 -0.396705 12 1 0 0.349998 -1.114527 -1.497366 13 1 0 0.420059 -2.319563 -0.179564 14 6 0 -1.127447 -0.904724 0.090371 15 1 0 -1.348795 -1.389023 1.066217 16 1 0 -1.842462 -1.324038 -0.637233 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7733866 4.5577271 2.6119119 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.9159832869 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\TS_finalopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993855 -0.015332 0.000438 0.109626 Ang= -12.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = 0.937168821230E-02 A.U. after 12 cycles NFock= 11 Conv=0.91D-08 -V/T= 1.0004 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 -0.007209334 0.039848887 0.027705850 2 1 -0.005702992 0.012737185 -0.025615868 3 1 0.033901937 -0.002419556 -0.004087341 4 6 -0.017378641 -0.005813121 0.018946121 5 1 -0.002714551 -0.005935402 -0.000911276 6 6 0.006410207 -0.008130783 0.000886305 7 1 -0.000849208 -0.001874610 0.001210580 8 6 0.000246151 0.012494907 0.002519921 9 1 -0.000188224 0.003657259 -0.001252670 10 1 0.003978754 0.003325824 0.001936493 11 6 0.004084360 -0.031286456 -0.009865938 12 1 -0.001422500 -0.001163014 0.001946633 13 1 0.004982186 -0.013428993 -0.006033310 14 6 -0.013582344 -0.000874344 -0.005333244 15 1 0.000061100 0.004493923 -0.002246023 16 1 -0.004616902 -0.005631707 0.000193767 ------------------------------------------------------------------- Cartesian Forces: Max 0.039848887 RMS 0.012182621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040087104 RMS 0.008109519 Search for a local minimum. Step number 29 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 29 28 ITU= 0 1 1 0 0 0 0 0 0 0 0 1 1 -1 1 -1 -1 1 1 -1 ITU= 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.93913. Iteration 1 RMS(Cart)= 0.07266720 RMS(Int)= 0.00289121 Iteration 2 RMS(Cart)= 0.00365799 RMS(Int)= 0.00011896 Iteration 3 RMS(Cart)= 0.00000718 RMS(Int)= 0.00011875 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.20203 -0.02791 -0.10330 0.00000 -0.10330 2.09873 R2 1.98267 0.03329 0.10618 0.00000 0.10618 2.08885 R3 2.88913 -0.00993 -0.05491 0.00000 -0.05487 2.83426 R4 2.79918 0.04009 0.10184 0.00000 0.10183 2.90101 R5 2.06262 -0.00628 -0.00985 0.00000 -0.00985 2.05276 R6 2.54860 -0.01150 -0.02223 0.00000 -0.02222 2.52638 R7 2.05547 -0.00150 0.00050 0.00000 0.00050 2.05597 R8 2.87944 -0.01290 -0.04559 0.00000 -0.04562 2.83382 R9 2.10126 -0.00074 0.00092 0.00000 0.00092 2.10219 R10 2.10643 -0.00432 -0.01273 0.00000 -0.01273 2.09370 R11 2.89913 0.00932 0.01447 0.00000 0.01445 2.91358 R12 2.10529 -0.00221 -0.01220 0.00000 -0.01220 2.09309 R13 2.06895 0.01264 0.01964 0.00000 0.01964 2.08858 R14 2.85162 0.01928 0.04873 0.00000 0.04875 2.90036 R15 2.10076 -0.00416 -0.00905 0.00000 -0.00905 2.09171 R16 2.08426 0.00515 0.00813 0.00000 0.00813 2.09239 A1 1.85279 -0.00084 -0.00068 0.00000 -0.00081 1.85198 A2 2.02751 -0.01010 -0.11876 0.00000 -0.11894 1.90858 A3 1.94494 0.00319 -0.02359 0.00000 -0.02355 1.92139 A4 1.83821 0.00779 0.09937 0.00000 0.09940 1.93762 A5 1.94464 -0.00055 -0.02356 0.00000 -0.02329 1.92135 A6 1.85420 0.00081 0.06733 0.00000 0.06760 1.92180 A7 2.05940 -0.00479 -0.02783 0.00000 -0.02785 2.03155 A8 2.06698 0.00769 0.04536 0.00000 0.04549 2.11246 A9 2.15615 -0.00287 -0.01710 0.00000 -0.01712 2.13903 A10 2.12217 -0.00074 0.00702 0.00000 0.00703 2.12920 A11 2.14307 0.00501 0.00329 0.00000 0.00330 2.14637 A12 2.01784 -0.00424 -0.01044 0.00000 -0.01043 2.00741 A13 1.89619 -0.00589 -0.01766 0.00000 -0.01778 1.87840 A14 1.93099 -0.00105 -0.01894 0.00000 -0.01885 1.91213 A15 2.00597 0.00360 0.01081 0.00000 0.01091 2.01687 A16 1.84522 0.00021 -0.00466 0.00000 -0.00462 1.84060 A17 1.87825 0.00325 0.02055 0.00000 0.02061 1.89885 A18 1.89971 -0.00029 0.00898 0.00000 0.00887 1.90858 A19 1.93592 0.00086 -0.03124 0.00000 -0.03136 1.90456 A20 1.85041 0.00978 0.06660 0.00000 0.06658 1.91698 A21 1.96585 -0.01048 -0.00516 0.00000 -0.00465 1.96120 A22 1.88494 -0.00405 -0.03207 0.00000 -0.03209 1.85285 A23 1.94515 0.00036 -0.03306 0.00000 -0.03315 1.91201 A24 1.87623 0.00435 0.03685 0.00000 0.03683 1.91307 A25 1.95119 -0.00063 0.05540 0.00000 0.05563 2.00681 A26 1.95611 -0.00449 -0.05406 0.00000 -0.05420 1.90192 A27 1.88135 0.00356 0.02029 0.00000 0.02046 1.90181 A28 1.94293 0.00266 -0.03716 0.00000 -0.03715 1.90578 A29 1.86731 0.00007 0.02906 0.00000 0.02906 1.89637 A30 1.85916 -0.00090 -0.01492 0.00000 -0.01493 1.84423 D1 1.62513 0.00117 0.02523 0.00000 0.02530 1.65043 D2 -1.47897 0.00037 -0.02956 0.00000 -0.02941 -1.50838 D3 -0.41927 0.00248 0.03232 0.00000 0.03211 -0.38716 D4 2.75981 0.00168 -0.02246 0.00000 -0.02260 2.73722 D5 -2.48410 -0.00099 -0.03566 0.00000 -0.03536 -2.51946 D6 0.69498 -0.00179 -0.09044 0.00000 -0.09007 0.60491 D7 -3.02128 -0.00532 0.01701 0.00000 0.01705 -3.00422 D8 -0.97930 -0.00406 -0.00053 0.00000 -0.00049 -0.97979 D9 1.06802 0.00160 0.08655 0.00000 0.08663 1.15465 D10 -0.95533 -0.00465 -0.01318 0.00000 -0.01321 -0.96854 D11 1.08664 -0.00339 -0.03072 0.00000 -0.03075 1.05589 D12 3.13397 0.00227 0.05636 0.00000 0.05636 -3.09286 D13 1.03780 0.00475 0.13556 0.00000 0.13556 1.17336 D14 3.07977 0.00600 0.11802 0.00000 0.11801 -3.08540 D15 -1.15609 0.01166 0.20510 0.00000 0.20513 -0.95096 D16 -3.10429 -0.00062 -0.01196 0.00000 -0.01205 -3.11633 D17 0.02087 0.00164 0.02731 0.00000 0.02735 0.04822 D18 0.07702 -0.00144 -0.07007 0.00000 -0.07006 0.00696 D19 -3.08101 0.00082 -0.03080 0.00000 -0.03067 -3.11168 D20 1.78137 -0.00040 0.00330 0.00000 0.00316 1.78453 D21 -2.48356 -0.00415 -0.02205 0.00000 -0.02222 -2.50579 D22 -0.32353 -0.00264 -0.01724 0.00000 -0.01742 -0.34094 D23 -1.37576 0.00175 0.04018 0.00000 0.04018 -1.33558 D24 0.64250 -0.00199 0.01483 0.00000 0.01479 0.65729 D25 2.80253 -0.00048 0.01963 0.00000 0.01960 2.82213 D26 -0.12600 -0.00268 0.07206 0.00000 0.07181 -0.05419 D27 2.06939 -0.00315 0.02214 0.00000 0.02205 2.09144 D28 -2.17346 -0.00459 -0.01385 0.00000 -0.01395 -2.18741 D29 -2.24071 0.00013 0.07222 0.00000 0.07205 -2.16867 D30 -0.04533 -0.00035 0.02230 0.00000 0.02229 -0.02304 D31 1.99501 -0.00179 -0.01370 0.00000 -0.01371 1.98129 D32 2.05054 -0.00165 0.06214 0.00000 0.06198 2.11251 D33 -2.03726 -0.00212 0.01222 0.00000 0.01222 -2.02505 D34 0.00307 -0.00356 -0.02378 0.00000 -0.02378 -0.02071 D35 0.87743 -0.00971 -0.19287 0.00000 -0.19289 0.68454 D36 -1.32518 -0.00533 -0.13375 0.00000 -0.13384 -1.45902 D37 2.93332 -0.00570 -0.11251 0.00000 -0.11263 2.82070 D38 -1.31145 -0.00298 -0.12410 0.00000 -0.12407 -1.43553 D39 2.76913 0.00139 -0.06498 0.00000 -0.06503 2.70410 D40 0.74444 0.00102 -0.04375 0.00000 -0.04381 0.70063 D41 2.90940 -0.00094 -0.08826 0.00000 -0.08820 2.82120 D42 0.70679 0.00344 -0.02914 0.00000 -0.02916 0.67763 D43 -1.31790 0.00307 -0.00790 0.00000 -0.00794 -1.32584 Item Value Threshold Converged? Maximum Force 0.040087 0.000450 NO RMS Force 0.008110 0.000300 NO Maximum Displacement 0.292860 0.001800 NO RMS Displacement 0.071679 0.001200 NO Predicted change in Energy=-3.200072D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.305403 0.091163 0.069481 2 1 0 -1.294579 -0.073439 1.167763 3 1 0 -0.246494 0.143119 -0.243339 4 6 0 -2.019464 1.374777 -0.233710 5 1 0 -1.398022 2.259004 -0.343011 6 6 0 -3.348101 1.406798 -0.378626 7 1 0 -3.879533 2.324585 -0.621393 8 6 0 -4.218732 0.199980 -0.193240 9 1 0 -4.700069 0.282240 0.806284 10 1 0 -5.050489 0.226820 -0.924666 11 6 0 -2.005584 -1.080895 -0.632450 12 1 0 -1.883387 -0.973047 -1.728009 13 1 0 -1.510917 -2.030892 -0.359793 14 6 0 -3.499040 -1.160273 -0.287602 15 1 0 -3.623038 -1.700235 0.670655 16 1 0 -4.005852 -1.783438 -1.049700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110601 0.000000 3 H 1.105370 1.771041 0.000000 4 C 1.499824 2.141708 2.158818 0.000000 5 H 2.208678 2.780904 2.410999 1.086275 0.000000 6 C 2.470690 2.966374 3.351888 1.336900 2.128458 7 H 3.477302 3.953934 4.254490 2.124215 2.497938 8 C 2.927174 3.236937 3.972961 2.493705 3.495485 9 H 3.478957 3.443042 4.577705 3.075851 4.016464 10 H 3.877164 4.309904 4.852790 3.313961 4.220024 11 C 1.535149 2.182032 2.178076 2.487873 3.407027 12 H 2.167390 3.088930 2.475781 2.786346 3.549641 13 H 2.174772 2.492359 2.517668 3.445736 4.291414 14 C 2.550616 2.856387 3.504261 2.935733 4.013576 15 H 2.990309 2.883627 3.954034 3.583995 4.653362 16 H 3.472625 3.897723 4.300536 3.819149 4.862255 6 7 8 9 10 6 C 0.000000 7 H 1.087975 0.000000 8 C 1.499592 2.193700 0.000000 9 H 2.120485 2.623493 1.112429 0.000000 10 H 2.142109 2.421514 1.107937 1.766933 0.000000 11 C 2.838203 3.887043 2.594527 3.344897 3.326703 12 H 3.103205 4.010433 3.030733 3.991501 3.480743 13 H 3.897860 4.964772 3.512377 4.108650 4.236144 14 C 2.573115 3.521424 1.541800 2.172533 2.176435 15 H 3.290932 4.234897 2.170710 2.260221 2.880313 16 H 3.325745 4.132222 2.170896 2.862453 2.268928 11 12 13 14 15 11 C 0.000000 12 H 1.107616 0.000000 13 H 1.105229 1.769120 0.000000 14 C 1.534807 2.172593 2.171595 0.000000 15 H 2.167446 3.051029 2.373228 1.106883 0.000000 16 H 2.160726 2.371011 2.600367 1.107243 1.764395 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.430479 -0.201093 0.290696 2 1 0 1.462415 -0.316494 1.394823 3 1 0 2.470016 -0.331904 -0.061573 4 6 0 0.914421 1.164932 -0.051550 5 1 0 1.661690 1.933502 -0.227286 6 6 0 -0.397696 1.401129 -0.150859 7 1 0 -0.788390 2.380006 -0.420764 8 6 0 -1.438207 0.357336 0.125924 9 1 0 -1.857357 0.559216 1.136397 10 1 0 -2.286028 0.483511 -0.576076 11 6 0 0.525554 -1.276996 -0.325930 12 1 0 0.616075 -1.238581 -1.429172 13 1 0 0.876200 -2.280477 -0.023265 14 6 0 -0.945670 -1.102789 0.075047 15 1 0 -1.111683 -1.573201 1.063148 16 1 0 -1.576223 -1.670694 -0.636201 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6573591 4.5495582 2.5393307 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2984787252 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\TS_finalopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.000804 -0.000065 0.009180 Ang= -1.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994831 0.014523 -0.000555 -0.100499 Ang= 11.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.300657703181E-02 A.U. after 9 cycles NFock= 8 Conv=0.33D-08 -V/T= 0.9999 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 -0.000080027 0.000570058 0.000769658 2 1 -0.000030868 0.000123948 -0.000334701 3 1 0.000364728 0.000037193 -0.000120319 4 6 -0.000096149 -0.000055110 -0.000580040 5 1 -0.000096167 -0.000203243 0.000196694 6 6 0.000434989 -0.000195907 0.000617481 7 1 -0.000067329 0.000082451 0.000241650 8 6 -0.000185162 0.000295283 -0.000129313 9 1 -0.000225278 -0.000036178 -0.000284289 10 1 0.000201706 0.000117639 -0.000582270 11 6 0.000062634 -0.000391992 -0.000460144 12 1 -0.000158635 0.000421465 -0.000087611 13 1 0.000110765 -0.000372150 -0.000186842 14 6 -0.000392399 -0.000564723 0.000381652 15 1 0.000283581 0.000433841 0.000339900 16 1 -0.000126388 -0.000262576 0.000218494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769658 RMS 0.000318951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000614473 RMS 0.000177436 Search for a local minimum. Step number 30 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 29 28 30 ITU= 0 0 1 1 0 0 0 0 0 0 0 0 1 1 -1 1 -1 -1 1 1 ITU= -1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00022 0.00584 0.00882 0.01664 0.01849 Eigenvalues --- 0.02876 0.03237 0.03727 0.04154 0.04351 Eigenvalues --- 0.04749 0.05311 0.05707 0.06973 0.08444 Eigenvalues --- 0.08774 0.09342 0.09594 0.10180 0.11477 Eigenvalues --- 0.12565 0.15863 0.16099 0.18498 0.20026 Eigenvalues --- 0.21778 0.26559 0.28076 0.30111 0.30823 Eigenvalues --- 0.31485 0.32446 0.32747 0.33009 0.33058 Eigenvalues --- 0.33829 0.34716 0.35758 0.36939 0.37854 Eigenvalues --- 0.40893 0.65168 RFO step: Lambda=-8.24175734D-04 EMin= 2.18531286D-04 Quartic linear search produced a step of -0.00163. Iteration 1 RMS(Cart)= 0.09441645 RMS(Int)= 0.00617124 Iteration 2 RMS(Cart)= 0.00688591 RMS(Int)= 0.00122432 Iteration 3 RMS(Cart)= 0.00003458 RMS(Int)= 0.00122382 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00122382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09873 -0.00035 -0.00001 0.00309 0.00308 2.10181 R2 2.08885 0.00039 0.00001 0.00084 0.00085 2.08969 R3 2.83426 -0.00029 -0.00001 -0.00042 0.00048 2.83474 R4 2.90101 0.00061 0.00001 -0.00423 -0.00366 2.89736 R5 2.05276 -0.00024 0.00000 0.00268 0.00268 2.05544 R6 2.52638 -0.00032 0.00000 -0.00215 -0.00188 2.52449 R7 2.05597 0.00005 0.00000 0.00385 0.00385 2.05982 R8 2.83382 -0.00008 0.00000 -0.00075 -0.00136 2.83246 R9 2.10219 -0.00016 0.00000 -0.00116 -0.00116 2.10103 R10 2.09370 0.00024 0.00000 0.00442 0.00441 2.09811 R11 2.91358 0.00029 0.00000 -0.00390 -0.00482 2.90876 R12 2.09309 0.00011 0.00000 0.00030 0.00030 2.09339 R13 2.08858 0.00032 0.00000 0.00105 0.00105 2.08963 R14 2.90036 0.00046 0.00001 -0.00385 -0.00403 2.89634 R15 2.09171 0.00005 0.00000 0.00138 0.00137 2.09308 R16 2.09239 0.00006 0.00000 0.00037 0.00037 2.09275 A1 1.85198 0.00000 0.00000 -0.00313 -0.00335 1.84863 A2 1.90858 0.00000 -0.00001 -0.00338 -0.00321 1.90537 A3 1.92139 -0.00001 0.00000 -0.00173 -0.00159 1.91980 A4 1.93762 -0.00003 0.00001 -0.00700 -0.00632 1.93129 A5 1.92135 0.00008 0.00000 -0.00463 -0.00398 1.91737 A6 1.92180 -0.00004 0.00001 0.01891 0.01745 1.93926 A7 2.03155 -0.00012 0.00000 -0.00793 -0.00675 2.02481 A8 2.11246 0.00010 0.00000 0.01523 0.01281 2.12528 A9 2.13903 0.00002 0.00000 -0.00713 -0.00595 2.13308 A10 2.12920 -0.00009 0.00000 -0.00837 -0.00642 2.12278 A11 2.14637 0.00023 0.00000 0.01881 0.01490 2.16127 A12 2.00741 -0.00014 0.00000 -0.01045 -0.00849 1.99892 A13 1.87840 -0.00009 0.00000 0.00523 0.00703 1.88543 A14 1.91213 -0.00005 0.00000 -0.01132 -0.00959 1.90255 A15 2.01687 0.00005 0.00000 0.00498 -0.00067 2.01620 A16 1.84060 0.00007 0.00000 -0.00100 -0.00169 1.83891 A17 1.89885 -0.00003 0.00000 0.00183 0.00332 1.90217 A18 1.90858 0.00004 0.00000 -0.00002 0.00164 1.91022 A19 1.90456 -0.00003 0.00000 0.00618 0.00681 1.91137 A20 1.91698 0.00006 0.00001 -0.00425 -0.00320 1.91378 A21 1.96120 -0.00003 0.00000 0.00252 -0.00028 1.96092 A22 1.85285 0.00005 0.00000 -0.00184 -0.00227 1.85058 A23 1.91201 -0.00007 0.00000 0.00043 0.00103 1.91303 A24 1.91307 0.00003 0.00000 -0.00323 -0.00218 1.91089 A25 2.00681 -0.00026 0.00001 -0.00103 -0.00597 2.00084 A26 1.90192 0.00001 -0.00001 0.00699 0.00830 1.91022 A27 1.90181 0.00009 0.00000 -0.00262 -0.00094 1.90087 A28 1.90578 0.00017 0.00000 -0.00358 -0.00213 1.90365 A29 1.89637 -0.00001 0.00000 0.00128 0.00284 1.89921 A30 1.84423 0.00003 0.00000 -0.00110 -0.00184 1.84239 D1 1.65043 -0.00009 0.00000 -0.10799 -0.10791 1.54252 D2 -1.50838 -0.00003 0.00000 -0.09756 -0.09747 -1.60586 D3 -0.38716 -0.00008 0.00000 -0.09802 -0.09824 -0.48540 D4 2.73722 -0.00001 0.00000 -0.08758 -0.08781 2.64941 D5 -2.51946 -0.00013 0.00000 -0.10037 -0.10085 -2.62032 D6 0.60491 -0.00007 -0.00001 -0.08994 -0.09042 0.51449 D7 -3.00422 -0.00012 0.00000 0.06183 0.06141 -2.94281 D8 -0.97979 -0.00005 0.00000 0.06076 0.06075 -0.91904 D9 1.15465 0.00000 0.00001 0.05530 0.05550 1.21015 D10 -0.96854 -0.00008 0.00000 0.05425 0.05406 -0.91448 D11 1.05589 -0.00001 0.00000 0.05318 0.05341 1.10930 D12 -3.09286 0.00005 0.00001 0.04773 0.04815 -3.04470 D13 1.17336 -0.00009 0.00001 0.05501 0.05513 1.22849 D14 -3.08540 -0.00002 0.00001 0.05393 0.05448 -3.03092 D15 -0.95096 0.00003 0.00002 0.04848 0.04922 -0.90173 D16 -3.11633 -0.00004 0.00000 -0.02190 -0.02206 -3.13839 D17 0.04822 -0.00009 0.00000 -0.02106 -0.02150 0.02672 D18 0.00696 0.00003 -0.00001 -0.01080 -0.01097 -0.00400 D19 -3.11168 -0.00002 0.00000 -0.00997 -0.01041 -3.12208 D20 1.78453 0.00017 0.00000 0.18578 0.18548 1.97001 D21 -2.50579 0.00019 0.00000 0.18165 0.18233 -2.32346 D22 -0.34094 0.00025 0.00000 0.17611 0.17625 -0.16470 D23 -1.33558 0.00013 0.00000 0.18658 0.18601 -1.14957 D24 0.65729 0.00014 0.00000 0.18244 0.18285 0.84014 D25 2.82213 0.00020 0.00000 0.17690 0.17677 2.99890 D26 -0.05419 -0.00035 0.00001 -0.20385 -0.20354 -0.25773 D27 2.09144 -0.00030 0.00000 -0.20383 -0.20416 1.88728 D28 -2.18741 -0.00021 0.00000 -0.20279 -0.20238 -2.38979 D29 -2.16867 -0.00025 0.00001 -0.21548 -0.21482 -2.38349 D30 -0.02304 -0.00020 0.00000 -0.21547 -0.21544 -0.23848 D31 1.98129 -0.00011 0.00000 -0.21442 -0.21366 1.76764 D32 2.11251 -0.00034 0.00001 -0.21528 -0.21551 1.89700 D33 -2.02505 -0.00029 0.00000 -0.21526 -0.21613 -2.24117 D34 -0.02071 -0.00020 0.00000 -0.21422 -0.21434 -0.23505 D35 0.68454 0.00011 -0.00002 0.10099 0.10032 0.78486 D36 -1.45902 0.00015 -0.00001 0.09532 0.09534 -1.36368 D37 2.82070 0.00003 -0.00001 0.09784 0.09712 2.91782 D38 -1.43553 0.00021 -0.00001 0.09115 0.09111 -1.34441 D39 2.70410 0.00025 -0.00001 0.08548 0.08613 2.79023 D40 0.70063 0.00013 0.00000 0.08800 0.08792 0.78854 D41 2.82120 0.00018 -0.00001 0.09497 0.09450 2.91570 D42 0.67763 0.00022 0.00000 0.08930 0.08952 0.76715 D43 -1.32584 0.00010 0.00000 0.09182 0.09130 -1.23453 Item Value Threshold Converged? Maximum Force 0.000614 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.353895 0.001800 NO RMS Displacement 0.096070 0.001200 NO Predicted change in Energy=-6.921488D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.285677 0.084108 0.026540 2 1 0 -1.182755 -0.101777 1.118285 3 1 0 -0.254896 0.154089 -0.367702 4 6 0 -2.022275 1.373434 -0.186309 5 1 0 -1.410299 2.271844 -0.224022 6 6 0 -3.350089 1.409689 -0.328560 7 1 0 -3.882669 2.347600 -0.486063 8 6 0 -4.230214 0.198430 -0.258866 9 1 0 -4.861661 0.283902 0.652233 10 1 0 -4.940557 0.218015 -1.111940 11 6 0 -2.018997 -1.087024 -0.637867 12 1 0 -1.938214 -0.997320 -1.739046 13 1 0 -1.520224 -2.037305 -0.371500 14 6 0 -3.496047 -1.154226 -0.234257 15 1 0 -3.574941 -1.598283 0.777370 16 1 0 -4.019192 -1.858907 -0.909654 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112229 0.000000 3 H 1.105819 1.770465 0.000000 4 C 1.500081 2.140796 2.154840 0.000000 5 H 2.205561 2.736356 2.416710 1.087694 0.000000 6 C 2.478923 3.012512 3.340402 1.335904 2.125329 7 H 3.482890 3.982828 4.241019 2.121301 2.487372 8 C 2.960544 3.357629 3.977055 2.502177 3.500311 9 H 3.635803 3.728310 4.720106 3.154734 4.078190 10 H 3.830432 4.381466 4.744828 3.272331 4.179633 11 C 1.533215 2.180386 2.173800 2.501553 3.438572 12 H 2.170848 3.088212 2.457618 2.835230 3.641624 13 H 2.171139 2.465687 2.530470 3.452462 4.313074 14 C 2.547003 2.878948 3.497793 2.926323 4.011036 15 H 2.938523 2.842237 3.924882 3.488632 4.546026 16 H 3.481934 3.904538 4.302997 3.867677 4.933509 6 7 8 9 10 6 C 0.000000 7 H 1.090012 0.000000 8 C 1.498875 2.188913 0.000000 9 H 2.124665 2.552057 1.111815 0.000000 10 H 2.136202 2.458858 1.110272 1.767165 0.000000 11 C 2.846235 3.910622 2.585636 3.409477 3.234715 12 H 3.126748 4.066861 2.978928 3.988268 3.299145 13 H 3.902822 4.982135 3.515003 4.195382 4.163340 14 C 2.569798 3.532092 1.539249 2.172321 2.177150 15 H 3.212715 4.154631 2.175166 2.283403 2.955222 16 H 3.386604 4.229984 2.168107 2.782243 2.281104 11 12 13 14 15 11 C 0.000000 12 H 1.107776 0.000000 13 H 1.105785 1.768182 0.000000 14 C 1.532675 2.171601 2.168534 0.000000 15 H 2.164542 3.061434 2.394683 1.107611 0.000000 16 H 2.161122 2.400144 2.562475 1.107436 1.763898 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459287 -0.114467 0.240117 2 1 0 1.591585 -0.245793 1.336613 3 1 0 2.474233 -0.164679 -0.195999 4 6 0 0.835519 1.223972 -0.023961 5 1 0 1.525088 2.057133 -0.139784 6 6 0 -0.488263 1.376707 -0.118362 7 1 0 -0.938897 2.349884 -0.313246 8 6 0 -1.471908 0.259686 0.058654 9 1 0 -2.053096 0.456707 0.985765 10 1 0 -2.213486 0.296673 -0.766814 11 6 0 0.593805 -1.247850 -0.323026 12 1 0 0.635045 -1.229944 -1.429889 13 1 0 1.014353 -2.223849 -0.017533 14 6 0 -0.864459 -1.152348 0.138969 15 1 0 -0.940155 -1.527793 1.178254 16 1 0 -1.478557 -1.842540 -0.471713 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6653491 4.5403993 2.5215620 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2207023992 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\TS_finalopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999471 0.003119 -0.002029 -0.032302 Ang= 3.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.392333956449E-02 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 0.9998 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 0.000388239 0.001223136 0.001477925 2 1 -0.000340414 0.000430163 -0.000859335 3 1 0.000588482 0.000112734 -0.000187886 4 6 0.000686363 -0.000740054 -0.000461842 5 1 -0.000162907 -0.000519131 0.000238531 6 6 -0.000539546 0.000752456 0.001385659 7 1 0.000218479 -0.000353556 -0.000204479 8 6 -0.000740943 0.000484764 -0.000934218 9 1 -0.000134331 -0.000259240 -0.000262928 10 1 0.000744541 0.000070364 -0.000220586 11 6 0.000310536 -0.000931965 -0.001488887 12 1 -0.000167191 0.000876088 0.000101607 13 1 0.000192688 -0.000500047 -0.000332483 14 6 -0.001026796 -0.001332820 0.001107506 15 1 0.000170872 0.001089267 0.000307239 16 1 -0.000188073 -0.000402159 0.000334177 ------------------------------------------------------------------- Cartesian Forces: Max 0.001488887 RMS 0.000681943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001396416 RMS 0.000347658 Search for a local minimum. Step number 31 out of a maximum of 99 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 30 31 DE= -9.17D-04 DEPred=-6.92D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 8.74D-01 DXNew= 1.4868D+00 2.6209D+00 Trust test= 1.32D+00 RLast= 8.74D-01 DXMaxT set to 1.49D+00 ITU= 1 0 0 1 1 0 0 0 0 0 0 0 0 1 1 -1 1 -1 -1 1 ITU= 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- -0.00036 0.00357 0.00843 0.01644 0.01775 Eigenvalues --- 0.02892 0.03187 0.03710 0.04155 0.04276 Eigenvalues --- 0.04745 0.05293 0.05653 0.06948 0.08436 Eigenvalues --- 0.08864 0.09281 0.09586 0.10083 0.11465 Eigenvalues --- 0.12513 0.15863 0.16095 0.18358 0.19952 Eigenvalues --- 0.21496 0.26422 0.28182 0.29572 0.30683 Eigenvalues --- 0.31434 0.32420 0.32749 0.33009 0.33021 Eigenvalues --- 0.33567 0.34643 0.35690 0.36246 0.37468 Eigenvalues --- 0.40865 0.64928 Use linear search instead of GDIIS. RFO step: Lambda=-1.58641775D-03 EMin=-3.64301995D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09773068 RMS(Int)= 0.01529880 Iteration 2 RMS(Cart)= 0.01566732 RMS(Int)= 0.00172760 Iteration 3 RMS(Cart)= 0.00019029 RMS(Int)= 0.00171899 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00171899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10181 -0.00095 0.00000 0.00020 0.00020 2.10201 R2 2.08969 0.00062 0.00000 -0.00221 -0.00221 2.08748 R3 2.83474 -0.00097 0.00000 -0.00455 -0.00289 2.83185 R4 2.89736 0.00125 0.00000 0.00650 0.00725 2.90460 R5 2.05544 -0.00053 0.00000 -0.00065 -0.00065 2.05479 R6 2.52449 0.00031 0.00000 0.00330 0.00424 2.52874 R7 2.05982 -0.00038 0.00000 -0.00113 -0.00113 2.05869 R8 2.83246 0.00009 0.00000 0.00037 -0.00022 2.83224 R9 2.10103 -0.00016 0.00000 -0.00097 -0.00097 2.10006 R10 2.09811 -0.00031 0.00000 -0.00221 -0.00221 2.09590 R11 2.90876 0.00044 0.00000 -0.00252 -0.00416 2.90460 R12 2.09339 -0.00004 0.00000 -0.00085 -0.00085 2.09254 R13 2.08963 0.00044 0.00000 0.00162 0.00162 2.09125 R14 2.89634 0.00140 0.00000 0.00310 0.00212 2.89846 R15 2.09308 -0.00017 0.00000 -0.00032 -0.00032 2.09276 R16 2.09275 0.00014 0.00000 -0.00079 -0.00079 2.09196 A1 1.84863 0.00003 0.00000 0.00234 0.00210 1.85072 A2 1.90537 -0.00013 0.00000 -0.00232 -0.00212 1.90325 A3 1.91980 0.00010 0.00000 -0.00524 -0.00476 1.91504 A4 1.93129 -0.00003 0.00000 -0.00154 -0.00056 1.93073 A5 1.91737 0.00018 0.00000 0.00487 0.00547 1.92284 A6 1.93926 -0.00015 0.00000 0.00177 -0.00015 1.93911 A7 2.02481 -0.00043 0.00000 -0.01056 -0.00938 2.01543 A8 2.12528 0.00048 0.00000 0.01638 0.01401 2.13929 A9 2.13308 -0.00005 0.00000 -0.00583 -0.00465 2.12843 A10 2.12278 -0.00001 0.00000 -0.00237 -0.00020 2.12259 A11 2.16127 0.00002 0.00000 0.00673 0.00195 2.16322 A12 1.99892 0.00000 0.00000 -0.00375 -0.00158 1.99734 A13 1.88543 -0.00003 0.00000 0.00573 0.00850 1.89393 A14 1.90255 -0.00002 0.00000 -0.00250 -0.00040 1.90215 A15 2.01620 0.00014 0.00000 -0.00706 -0.01488 2.00133 A16 1.83891 0.00016 0.00000 0.00680 0.00583 1.84474 A17 1.90217 -0.00022 0.00000 -0.00772 -0.00575 1.89642 A18 1.91022 -0.00004 0.00000 0.00600 0.00843 1.91865 A19 1.91137 -0.00013 0.00000 -0.00575 -0.00486 1.90652 A20 1.91378 0.00003 0.00000 0.00642 0.00816 1.92194 A21 1.96092 -0.00010 0.00000 -0.01281 -0.01732 1.94361 A22 1.85058 0.00010 0.00000 0.00927 0.00858 1.85916 A23 1.91303 0.00004 0.00000 -0.00125 -0.00042 1.91261 A24 1.91089 0.00008 0.00000 0.00541 0.00716 1.91805 A25 2.00084 -0.00046 0.00000 -0.02703 -0.03457 1.96627 A26 1.91022 -0.00020 0.00000 -0.00245 -0.00050 1.90972 A27 1.90087 0.00014 0.00000 0.00555 0.00816 1.90903 A28 1.90365 0.00048 0.00000 0.01055 0.01224 1.91589 A29 1.89921 0.00002 0.00000 0.00656 0.00915 1.90836 A30 1.84239 0.00007 0.00000 0.00984 0.00861 1.85100 D1 1.54252 -0.00006 0.00000 -0.08414 -0.08386 1.45866 D2 -1.60586 -0.00006 0.00000 -0.08622 -0.08595 -1.69181 D3 -0.48540 -0.00001 0.00000 -0.08473 -0.08483 -0.57023 D4 2.64941 -0.00001 0.00000 -0.08681 -0.08692 2.56249 D5 -2.62032 -0.00011 0.00000 -0.09109 -0.09130 -2.71162 D6 0.51449 -0.00011 0.00000 -0.09318 -0.09339 0.42110 D7 -2.94281 -0.00027 0.00000 -0.00709 -0.00767 -2.95048 D8 -0.91904 -0.00021 0.00000 0.00445 0.00454 -0.91449 D9 1.21015 -0.00016 0.00000 0.00722 0.00763 1.21778 D10 -0.91448 -0.00006 0.00000 -0.00445 -0.00472 -0.91920 D11 1.10930 -0.00001 0.00000 0.00708 0.00749 1.11679 D12 -3.04470 0.00005 0.00000 0.00986 0.01058 -3.03412 D13 1.22849 -0.00008 0.00000 -0.00183 -0.00174 1.22674 D14 -3.03092 -0.00002 0.00000 0.00971 0.01047 -3.02045 D15 -0.90173 0.00003 0.00000 0.01248 0.01355 -0.88818 D16 -3.13839 0.00023 0.00000 0.02786 0.02799 -3.11040 D17 0.02672 -0.00008 0.00000 -0.00536 -0.00551 0.02121 D18 -0.00400 0.00024 0.00000 0.02563 0.02576 0.02176 D19 -3.12208 -0.00007 0.00000 -0.00758 -0.00774 -3.12982 D20 1.97001 0.00017 0.00000 0.17217 0.17182 2.14183 D21 -2.32346 0.00033 0.00000 0.18188 0.18296 -2.14050 D22 -0.16470 0.00037 0.00000 0.18267 0.18298 0.01828 D23 -1.14957 -0.00012 0.00000 0.14108 0.14047 -1.00910 D24 0.84014 0.00005 0.00000 0.15079 0.15161 0.99175 D25 2.99890 0.00008 0.00000 0.15158 0.15163 -3.13265 D26 -0.25773 -0.00049 0.00000 -0.24658 -0.24548 -0.50321 D27 1.88728 -0.00034 0.00000 -0.25403 -0.25417 1.63311 D28 -2.38979 -0.00029 0.00000 -0.24059 -0.23963 -2.62942 D29 -2.38349 -0.00038 0.00000 -0.24317 -0.24191 -2.62540 D30 -0.23848 -0.00024 0.00000 -0.25061 -0.25060 -0.48908 D31 1.76764 -0.00019 0.00000 -0.23717 -0.23606 1.53158 D32 1.89700 -0.00044 0.00000 -0.25030 -0.25025 1.64675 D33 -2.24117 -0.00029 0.00000 -0.25774 -0.25895 -2.50012 D34 -0.23505 -0.00025 0.00000 -0.24430 -0.24441 -0.47946 D35 0.78486 0.00021 0.00000 0.16023 0.15898 0.94384 D36 -1.36368 0.00042 0.00000 0.17453 0.17468 -1.18900 D37 2.91782 0.00008 0.00000 0.15371 0.15260 3.07043 D38 -1.34441 0.00041 0.00000 0.17712 0.17689 -1.16752 D39 2.79023 0.00063 0.00000 0.19142 0.19260 2.98283 D40 0.78854 0.00028 0.00000 0.17060 0.17052 0.95907 D41 2.91570 0.00023 0.00000 0.16360 0.16267 3.07836 D42 0.76715 0.00045 0.00000 0.17790 0.17837 0.94552 D43 -1.23453 0.00010 0.00000 0.15708 0.15629 -1.07824 Item Value Threshold Converged? Maximum Force 0.001396 0.000450 NO RMS Force 0.000348 0.000300 NO Maximum Displacement 0.384563 0.001800 NO RMS Displacement 0.107660 0.001200 NO Predicted change in Energy=-1.565323D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.270353 0.071590 -0.005882 2 1 0 -1.101652 -0.151714 1.070671 3 1 0 -0.267270 0.165555 -0.458921 4 6 0 -2.026316 1.359945 -0.125506 5 1 0 -1.421623 2.262667 -0.083444 6 6 0 -3.354298 1.403941 -0.284161 7 1 0 -3.884834 2.348581 -0.398200 8 6 0 -4.231876 0.189989 -0.333606 9 1 0 -4.999179 0.276455 0.465624 10 1 0 -4.793531 0.189504 -1.289982 11 6 0 -2.041514 -1.085411 -0.661003 12 1 0 -2.033537 -0.952895 -1.760341 13 1 0 -1.532426 -2.046414 -0.456153 14 6 0 -3.490242 -1.145173 -0.160855 15 1 0 -3.506207 -1.439795 0.906555 16 1 0 -4.033850 -1.940554 -0.706152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.112336 0.000000 3 H 1.104649 1.771018 0.000000 4 C 1.498549 2.137980 2.152202 0.000000 5 H 2.197662 2.695106 2.423095 1.087349 0.000000 6 C 2.489061 3.054513 3.330748 1.338149 2.124366 7 H 3.489142 4.019349 4.225643 2.122700 2.484726 8 C 2.981952 3.447761 3.966661 2.505315 3.500871 9 H 3.764097 3.967383 4.822659 3.218897 4.128610 10 H 3.751746 4.395348 4.601985 3.222331 4.138055 11 C 1.537050 2.180326 2.180296 2.503349 3.453616 12 H 2.170286 3.086248 2.462584 2.832308 3.677806 13 H 2.181139 2.471163 2.548222 3.457823 4.326589 14 C 2.536225 2.865132 3.492048 2.901715 3.987299 15 H 2.848837 2.732759 3.864245 3.330732 4.362776 16 H 3.489414 3.867148 4.322492 3.906487 4.987842 6 7 8 9 10 6 C 0.000000 7 H 1.089412 0.000000 8 C 1.498756 2.187266 0.000000 9 H 2.130501 2.506325 1.111304 0.000000 10 H 2.134930 2.506515 1.109104 1.769747 0.000000 11 C 2.839417 3.906302 2.555684 3.445540 3.097518 12 H 3.078668 4.022744 2.859100 3.906565 3.023885 13 H 3.905605 4.985295 3.507641 4.273613 4.040966 14 C 2.555714 3.523969 1.537049 2.165731 2.180562 15 H 3.086701 4.024617 2.172738 2.317088 3.022680 16 H 3.438825 4.302758 2.171916 2.687015 2.335620 11 12 13 14 15 11 C 0.000000 12 H 1.107325 0.000000 13 H 1.106644 1.774205 0.000000 14 C 1.533797 2.171939 2.175426 0.000000 15 H 2.174432 3.085153 2.474020 1.107440 0.000000 16 H 2.168573 2.467395 2.516113 1.107018 1.769178 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.476776 -0.096504 0.193972 2 1 0 1.680831 -0.256801 1.275618 3 1 0 2.460953 -0.109639 -0.307498 4 6 0 0.810343 1.233563 0.013864 5 1 0 1.479595 2.089112 -0.035792 6 6 0 -0.517166 1.365985 -0.090187 7 1 0 -0.983419 2.337604 -0.249505 8 6 0 -1.480977 0.220792 -0.013544 9 1 0 -2.200580 0.419683 0.809627 10 1 0 -2.086767 0.196268 -0.942268 11 6 0 0.593808 -1.234939 -0.341618 12 1 0 0.558152 -1.179788 -1.446994 13 1 0 1.041906 -2.214943 -0.089703 14 6 0 -0.829612 -1.151085 0.223516 15 1 0 -0.815091 -1.369105 1.309186 16 1 0 -1.454617 -1.939262 -0.238690 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7003136 4.5322393 2.5344111 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3437260727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\TS_finalopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.002695 -0.003208 -0.009194 Ang= 1.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.527763651795E-02 A.U. after 13 cycles NFock= 12 Conv=0.20D-08 -V/T= 0.9998 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 -0.001418815 -0.001592536 0.002108949 2 1 0.000087574 0.000435733 -0.000787091 3 1 0.000753186 -0.000073757 -0.000596245 4 6 -0.001990961 0.000801592 -0.001211136 5 1 -0.000100289 0.000182699 0.000184392 6 6 0.002395036 0.000442536 0.000258754 7 1 0.000202901 0.000041254 0.000801147 8 6 -0.001558138 0.000377313 0.000736082 9 1 -0.000650979 0.000171509 -0.000603155 10 1 0.000585737 -0.000020175 -0.000586658 11 6 0.000920220 -0.000722142 -0.000120092 12 1 -0.000048925 -0.000136642 -0.000043736 13 1 -0.000184091 0.000738135 -0.000356327 14 6 0.000236797 -0.000917579 -0.000190646 15 1 0.000828889 0.000415653 -0.000283605 16 1 -0.000058143 -0.000143594 0.000689365 ------------------------------------------------------------------- Cartesian Forces: Max 0.002395036 RMS 0.000825107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001990891 RMS 0.000406871 Search for a local minimum. Step number 32 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 31 32 DE= -1.35D-03 DEPred=-1.57D-03 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 2.5005D+00 3.0322D+00 Trust test= 8.65D-01 RLast= 1.01D+00 DXMaxT set to 2.50D+00 ITU= 1 1 0 0 1 1 0 0 0 0 0 0 0 0 1 1 -1 1 -1 -1 ITU= 1 1 -1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00020 0.00599 0.00959 0.01665 0.01883 Eigenvalues --- 0.02948 0.03397 0.03763 0.04233 0.04571 Eigenvalues --- 0.04793 0.05325 0.05685 0.07018 0.08228 Eigenvalues --- 0.08816 0.09183 0.09444 0.10082 0.11353 Eigenvalues --- 0.12457 0.15888 0.16132 0.18105 0.19849 Eigenvalues --- 0.21615 0.26711 0.29096 0.30061 0.30753 Eigenvalues --- 0.31574 0.32488 0.32755 0.33041 0.33068 Eigenvalues --- 0.34046 0.34676 0.35743 0.37263 0.39730 Eigenvalues --- 0.41916 0.66409 RFO step: Lambda=-3.35318652D-04 EMin= 1.95392386D-04 Quartic linear search produced a step of 0.64678. Iteration 1 RMS(Cart)= 0.09981371 RMS(Int)= 0.02152873 Iteration 2 RMS(Cart)= 0.02141464 RMS(Int)= 0.00312066 Iteration 3 RMS(Cart)= 0.00034554 RMS(Int)= 0.00310504 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00310504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.10201 -0.00084 0.00013 -0.00675 -0.00662 2.09539 R2 2.08748 0.00092 -0.00143 0.00791 0.00648 2.09397 R3 2.83185 0.00086 -0.00187 0.00466 0.00599 2.83784 R4 2.90460 -0.00050 0.00469 -0.00087 0.00502 2.90962 R5 2.05479 0.00010 -0.00042 0.00060 0.00017 2.05497 R6 2.52874 -0.00199 0.00274 -0.00438 0.00008 2.52882 R7 2.05869 -0.00015 -0.00073 0.00041 -0.00033 2.05836 R8 2.83224 0.00089 -0.00014 0.00219 0.00074 2.83298 R9 2.10006 0.00003 -0.00062 -0.00106 -0.00169 2.09837 R10 2.09590 0.00021 -0.00143 0.00202 0.00059 2.09649 R11 2.90460 0.00144 -0.00269 0.00311 -0.00271 2.90189 R12 2.09254 0.00003 -0.00055 -0.00039 -0.00094 2.09160 R13 2.09125 -0.00079 0.00105 -0.00224 -0.00119 2.09006 R14 2.89846 -0.00001 0.00137 0.00139 0.00133 2.89978 R15 2.09276 -0.00040 -0.00021 -0.00168 -0.00189 2.09087 R16 2.09196 -0.00021 -0.00051 -0.00035 -0.00086 2.09110 A1 1.85072 0.00004 0.00136 -0.00058 0.00033 1.85105 A2 1.90325 -0.00021 -0.00137 -0.00319 -0.00421 1.89904 A3 1.91504 0.00025 -0.00308 0.00386 0.00158 1.91662 A4 1.93073 -0.00008 -0.00037 -0.00197 -0.00064 1.93009 A5 1.92284 -0.00042 0.00353 -0.00545 -0.00085 1.92198 A6 1.93911 0.00041 -0.00010 0.00703 0.00359 1.94269 A7 2.01543 0.00010 -0.00607 -0.00121 -0.00520 2.01023 A8 2.13929 0.00015 0.00906 0.00238 0.00718 2.14647 A9 2.12843 -0.00024 -0.00301 -0.00104 -0.00196 2.12647 A10 2.12259 -0.00036 -0.00013 -0.00250 0.00159 2.12418 A11 2.16322 0.00019 0.00126 0.00169 -0.00602 2.15719 A12 1.99734 0.00018 -0.00102 0.00076 0.00390 2.00125 A13 1.89393 0.00001 0.00550 0.00862 0.01914 1.91307 A14 1.90215 0.00023 -0.00026 -0.00418 -0.00058 1.90156 A15 2.00133 -0.00056 -0.00962 -0.01092 -0.03478 1.96655 A16 1.84474 -0.00011 0.00377 -0.00151 0.00039 1.84513 A17 1.89642 0.00047 -0.00372 0.00882 0.00965 1.90607 A18 1.91865 0.00001 0.00545 0.00007 0.00886 1.92751 A19 1.90652 0.00030 -0.00314 0.00810 0.00603 1.91254 A20 1.92194 0.00005 0.00528 -0.00349 0.00497 1.92692 A21 1.94361 -0.00056 -0.01120 -0.00949 -0.02787 1.91574 A22 1.85916 -0.00018 0.00555 -0.00313 0.00123 1.86039 A23 1.91261 0.00009 -0.00027 0.00254 0.00358 1.91620 A24 1.91805 0.00032 0.00463 0.00586 0.01328 1.93133 A25 1.96627 0.00024 -0.02236 -0.00863 -0.04431 1.92196 A26 1.90972 0.00005 -0.00033 0.00664 0.00936 1.91908 A27 1.90903 0.00009 0.00527 0.00207 0.01233 1.92136 A28 1.91589 -0.00036 0.00791 -0.00200 0.00906 1.92494 A29 1.90836 -0.00007 0.00592 0.00454 0.01502 1.92338 A30 1.85100 0.00004 0.00557 -0.00221 0.00106 1.85206 D1 1.45866 -0.00030 -0.05424 -0.04563 -0.09966 1.35899 D2 -1.69181 -0.00012 -0.05559 -0.02931 -0.08419 -1.77600 D3 -0.57023 -0.00018 -0.05486 -0.04193 -0.09723 -0.66746 D4 2.56249 0.00000 -0.05622 -0.02560 -0.08176 2.48074 D5 -2.71162 0.00013 -0.05905 -0.03846 -0.09819 -2.80981 D6 0.42110 0.00031 -0.06041 -0.02214 -0.08271 0.33838 D7 -2.95048 0.00002 -0.00496 0.02207 0.01604 -2.93444 D8 -0.91449 0.00001 0.00294 0.02102 0.02401 -0.89048 D9 1.21778 0.00007 0.00493 0.01960 0.02539 1.24317 D10 -0.91920 -0.00002 -0.00305 0.02045 0.01688 -0.90232 D11 1.11679 -0.00003 0.00484 0.01940 0.02484 1.14163 D12 -3.03412 0.00002 0.00684 0.01798 0.02622 -3.00790 D13 1.22674 -0.00014 -0.00113 0.01898 0.01794 1.24469 D14 -3.02045 -0.00015 0.00677 0.01792 0.02591 -2.99455 D15 -0.88818 -0.00009 0.00877 0.01650 0.02728 -0.86090 D16 -3.11040 -0.00026 0.01811 -0.02533 -0.00815 -3.11854 D17 0.02121 -0.00009 -0.00356 -0.03163 -0.03619 -0.01498 D18 0.02176 -0.00007 0.01666 -0.00795 0.00833 0.03008 D19 -3.12982 0.00010 -0.00501 -0.01425 -0.01972 3.13364 D20 2.14183 0.00029 0.11113 0.10303 0.21270 2.35453 D21 -2.14050 0.00028 0.11833 0.10363 0.22318 -1.91733 D22 0.01828 0.00006 0.11834 0.09260 0.20991 0.22819 D23 -1.00910 0.00045 0.09085 0.09712 0.18644 -0.82267 D24 0.99175 0.00043 0.09806 0.09772 0.19691 1.18866 D25 -3.13265 0.00021 0.09807 0.08669 0.18365 -2.94901 D26 -0.50321 -0.00019 -0.15877 -0.09493 -0.25143 -0.75464 D27 1.63311 -0.00045 -0.16439 -0.09861 -0.26314 1.36997 D28 -2.62942 -0.00032 -0.15499 -0.09638 -0.24938 -2.87880 D29 -2.62540 -0.00017 -0.15646 -0.10524 -0.25954 -2.88494 D30 -0.48908 -0.00043 -0.16208 -0.10893 -0.27125 -0.76033 D31 1.53158 -0.00030 -0.15268 -0.10669 -0.25749 1.27409 D32 1.64675 -0.00030 -0.16186 -0.10841 -0.27044 1.37631 D33 -2.50012 -0.00056 -0.16748 -0.11209 -0.28215 -2.78227 D34 -0.47946 -0.00043 -0.15808 -0.10986 -0.26839 -0.74785 D35 0.94384 0.00000 0.10282 0.04411 0.14413 1.08797 D36 -1.18900 0.00003 0.11298 0.04296 0.15586 -1.03314 D37 3.07043 0.00022 0.09870 0.04416 0.14050 -3.07226 D38 -1.16752 -0.00007 0.11441 0.03841 0.15212 -1.01539 D39 2.98283 -0.00004 0.12457 0.03726 0.16385 -3.13651 D40 0.95907 0.00015 0.11029 0.03846 0.14849 1.10756 D41 3.07836 -0.00010 0.10521 0.03732 0.14064 -3.06419 D42 0.94552 -0.00007 0.11536 0.03617 0.15236 1.09788 D43 -1.07824 0.00012 0.10109 0.03737 0.13701 -0.94123 Item Value Threshold Converged? Maximum Force 0.001991 0.000450 NO RMS Force 0.000407 0.000300 NO Maximum Displacement 0.437955 0.001800 NO RMS Displacement 0.114819 0.001200 NO Predicted change in Energy=-1.166544D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.264306 0.058403 -0.045173 2 1 0 -1.020413 -0.191468 1.007251 3 1 0 -0.292963 0.176828 -0.565085 4 6 0 -2.037171 1.345725 -0.070502 5 1 0 -1.440349 2.246163 0.054175 6 6 0 -3.365316 1.395117 -0.226552 7 1 0 -3.902626 2.341907 -0.263004 8 6 0 -4.224633 0.180655 -0.411231 9 1 0 -5.124985 0.259569 0.233868 10 1 0 -4.602770 0.162027 -1.454048 11 6 0 -2.068995 -1.089901 -0.681224 12 1 0 -2.126679 -0.940243 -1.776368 13 1 0 -1.554807 -2.055945 -0.521116 14 6 0 -3.483078 -1.124206 -0.086344 15 1 0 -3.434908 -1.268342 1.009611 16 1 0 -4.044708 -1.990020 -0.485617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108835 0.000000 3 H 1.108080 1.771176 0.000000 4 C 1.501718 2.135020 2.157126 0.000000 5 H 2.197078 2.650801 2.445838 1.087442 0.000000 6 C 2.496787 3.088381 3.322377 1.338194 2.123343 7 H 3.496079 4.042114 4.220010 2.123525 2.484467 8 C 2.985377 3.523860 3.934681 2.501695 3.497880 9 H 3.875974 4.201079 4.898327 3.287396 4.189915 10 H 3.625053 4.360760 4.400558 3.146052 4.076674 11 C 1.539703 2.181204 2.184577 2.511228 3.473518 12 H 2.176699 3.087559 2.465272 2.853706 3.738331 13 H 2.186637 2.469363 2.565045 3.465124 4.341911 14 C 2.514599 2.851432 3.478321 2.862072 3.943587 15 H 2.753967 2.643756 3.800000 3.154942 4.152453 16 H 3.481475 3.822277 4.333259 3.915319 5.001931 6 7 8 9 10 6 C 0.000000 7 H 1.089238 0.000000 8 C 1.499150 2.190130 0.000000 9 H 2.144269 2.465193 1.110412 0.000000 10 H 2.135076 2.580826 1.109415 1.769544 0.000000 11 C 2.839453 3.913363 2.516741 3.463746 2.929948 12 H 3.064320 4.027004 2.742521 3.804003 2.729453 13 H 3.908266 4.991991 3.484598 4.321779 3.883277 14 C 2.525969 3.495879 1.535617 2.170997 2.186028 15 H 2.937169 3.856450 2.177625 2.406793 3.078876 16 H 3.462346 4.339969 2.179389 2.597173 2.424994 11 12 13 14 15 11 C 0.000000 12 H 1.106827 0.000000 13 H 1.106013 1.774115 0.000000 14 C 1.534500 2.174820 2.185267 0.000000 15 H 2.180936 3.095285 2.549161 1.106442 0.000000 16 H 2.179890 2.539076 2.491027 1.106563 1.768724 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.487607 -0.015545 0.144219 2 1 0 1.779134 -0.174760 1.202131 3 1 0 2.434072 0.043099 -0.429023 4 6 0 0.726744 1.275008 0.040684 5 1 0 1.337415 2.174648 0.056741 6 6 0 -0.606811 1.328676 -0.056854 7 1 0 -1.136183 2.275839 -0.152190 8 6 0 -1.485532 0.114577 -0.092408 9 1 0 -2.353222 0.262569 0.584517 10 1 0 -1.913248 0.009063 -1.110606 11 6 0 0.642503 -1.204392 -0.348861 12 1 0 0.533964 -1.151326 -1.449074 13 1 0 1.154508 -2.159486 -0.127702 14 6 0 -0.741789 -1.166540 0.312194 15 1 0 -0.642661 -1.213903 1.413167 16 1 0 -1.330107 -2.056446 0.018204 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7297077 4.5464043 2.5636965 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5651851919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\TS_finalopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999518 0.005443 -0.002765 -0.030454 Ang= 3.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.592233147623E-02 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 0.9997 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 -0.000695363 -0.000536406 -0.001445161 2 1 0.000519266 -0.000109752 0.000509780 3 1 -0.000894051 0.000092092 0.000063762 4 6 -0.000722730 -0.000003618 -0.000334030 5 1 0.000017672 0.000202804 0.000128036 6 6 0.001831708 0.001663735 -0.001467119 7 1 0.000296203 -0.000058432 0.001076047 8 6 -0.002933470 0.000198330 0.002861498 9 1 0.000065511 0.000242715 -0.000596853 10 1 0.000588150 -0.000381467 -0.000273417 11 6 0.002083744 -0.000544370 0.002436077 12 1 0.000226929 -0.000433958 0.000083063 13 1 -0.000475542 0.001030748 -0.000010043 14 6 -0.000695113 -0.002174577 -0.003121367 15 1 0.000551649 0.000310857 -0.000238734 16 1 0.000235437 0.000501301 0.000328461 ------------------------------------------------------------------- Cartesian Forces: Max 0.003121367 RMS 0.001119743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001950806 RMS 0.000470402 Search for a local minimum. Step number 33 out of a maximum of 99 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 32 33 DE= -6.45D-04 DEPred=-1.17D-03 R= 5.53D-01 TightC=F SS= 1.41D+00 RLast= 1.06D+00 DXNew= 4.2053D+00 3.1941D+00 Trust test= 5.53D-01 RLast= 1.06D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 0 1 1 0 0 0 0 0 0 0 0 1 1 -1 1 -1 ITU= -1 1 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00117 0.00623 0.00958 0.01664 0.01898 Eigenvalues --- 0.03001 0.03431 0.03868 0.04199 0.04628 Eigenvalues --- 0.04837 0.05339 0.05700 0.06910 0.07897 Eigenvalues --- 0.08654 0.08951 0.09159 0.09811 0.11139 Eigenvalues --- 0.12121 0.15893 0.16061 0.17093 0.19192 Eigenvalues --- 0.21409 0.26088 0.28037 0.29979 0.30686 Eigenvalues --- 0.31582 0.32332 0.32753 0.32966 0.33049 Eigenvalues --- 0.34002 0.34625 0.35680 0.36993 0.39567 Eigenvalues --- 0.41840 0.65471 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 RFO step: Lambda=-6.05379438D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81376 0.18624 Iteration 1 RMS(Cart)= 0.01535370 RMS(Int)= 0.00035373 Iteration 2 RMS(Cart)= 0.00017331 RMS(Int)= 0.00033219 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00033219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09539 0.00062 0.00123 -0.00259 -0.00135 2.09404 R2 2.09397 -0.00080 -0.00121 0.00217 0.00096 2.09493 R3 2.83784 0.00025 -0.00112 -0.00280 -0.00426 2.83358 R4 2.90962 -0.00112 -0.00093 -0.00109 -0.00218 2.90744 R5 2.05497 0.00019 -0.00003 -0.00043 -0.00047 2.05450 R6 2.52882 -0.00074 -0.00002 -0.00276 -0.00290 2.52592 R7 2.05836 -0.00023 0.00006 -0.00041 -0.00035 2.05802 R8 2.83298 0.00195 -0.00014 0.00311 0.00317 2.83615 R9 2.09837 -0.00038 0.00031 -0.00180 -0.00148 2.09689 R10 2.09649 0.00006 -0.00011 -0.00038 -0.00049 2.09600 R11 2.90189 0.00144 0.00050 0.00466 0.00552 2.90741 R12 2.09160 -0.00015 0.00018 -0.00070 -0.00053 2.09107 R13 2.09006 -0.00112 0.00022 -0.00200 -0.00178 2.08828 R14 2.89978 0.00011 -0.00025 0.00393 0.00374 2.90353 R15 2.09087 -0.00025 0.00035 -0.00171 -0.00136 2.08951 R16 2.09110 -0.00063 0.00016 -0.00161 -0.00145 2.08965 A1 1.85105 0.00008 -0.00006 0.00004 0.00001 1.85107 A2 1.89904 -0.00030 0.00078 -0.00302 -0.00229 1.89676 A3 1.91662 0.00001 -0.00029 0.00144 0.00109 1.91771 A4 1.93009 -0.00019 0.00012 -0.00293 -0.00294 1.92715 A5 1.92198 -0.00031 0.00016 -0.00337 -0.00331 1.91868 A6 1.94269 0.00068 -0.00067 0.00747 0.00708 1.94977 A7 2.01023 -0.00004 0.00097 -0.00264 -0.00192 2.00831 A8 2.14647 0.00026 -0.00134 0.00404 0.00317 2.14963 A9 2.12647 -0.00022 0.00037 -0.00150 -0.00139 2.12509 A10 2.12418 -0.00029 -0.00030 -0.00143 -0.00224 2.12194 A11 2.15719 -0.00017 0.00112 -0.00054 0.00160 2.15879 A12 2.00125 0.00047 -0.00073 0.00215 0.00092 2.00217 A13 1.91307 0.00028 -0.00356 0.00675 0.00262 1.91569 A14 1.90156 0.00008 0.00011 -0.00481 -0.00519 1.89637 A15 1.96655 -0.00053 0.00648 -0.00419 0.00385 1.97039 A16 1.84513 0.00000 -0.00007 0.00293 0.00311 1.84824 A17 1.90607 0.00058 -0.00180 0.00849 0.00610 1.91217 A18 1.92751 -0.00037 -0.00165 -0.00862 -0.01057 1.91694 A19 1.91254 -0.00018 -0.00112 -0.00400 -0.00515 1.90740 A20 1.92692 0.00013 -0.00093 0.00099 -0.00025 1.92667 A21 1.91574 0.00008 0.00519 0.00445 0.01020 1.92594 A22 1.86039 -0.00007 -0.00023 0.00031 0.00018 1.86057 A23 1.91620 -0.00014 -0.00067 -0.00326 -0.00403 1.91217 A24 1.93133 0.00017 -0.00247 0.00124 -0.00146 1.92987 A25 1.92196 0.00062 0.00825 0.00361 0.01321 1.93517 A26 1.91908 -0.00043 -0.00174 -0.00874 -0.01072 1.90835 A27 1.92136 0.00015 -0.00230 0.00548 0.00258 1.92394 A28 1.92494 -0.00074 -0.00169 -0.00870 -0.01073 1.91422 A29 1.92338 0.00017 -0.00280 0.00402 0.00072 1.92411 A30 1.85206 0.00022 -0.00020 0.00425 0.00432 1.85638 D1 1.35899 -0.00028 0.01856 -0.03259 -0.01402 1.34498 D2 -1.77600 -0.00005 0.01568 -0.01757 -0.00195 -1.77795 D3 -0.66746 -0.00009 0.01811 -0.02923 -0.01106 -0.67852 D4 2.48074 0.00013 0.01523 -0.01421 0.00100 2.48174 D5 -2.80981 -0.00004 0.01829 -0.02806 -0.00968 -2.81949 D6 0.33838 0.00019 0.01540 -0.01304 0.00239 0.34077 D7 -2.93444 0.00023 -0.00299 0.02556 0.02267 -2.91177 D8 -0.89048 0.00011 -0.00447 0.02412 0.01966 -0.87082 D9 1.24317 0.00046 -0.00473 0.02930 0.02451 1.26768 D10 -0.90232 0.00015 -0.00314 0.02448 0.02139 -0.88093 D11 1.14163 0.00003 -0.00463 0.02305 0.01839 1.16002 D12 -3.00790 0.00039 -0.00488 0.02823 0.02324 -2.98467 D13 1.24469 0.00016 -0.00334 0.02354 0.02019 1.26487 D14 -2.99455 0.00004 -0.00482 0.02210 0.01718 -2.97736 D15 -0.86090 0.00040 -0.00508 0.02728 0.02203 -0.83886 D16 -3.11854 -0.00053 0.00152 -0.02120 -0.01950 -3.13804 D17 -0.01498 -0.00014 0.00674 -0.01513 -0.00825 -0.02323 D18 0.03008 -0.00029 -0.00155 -0.00519 -0.00665 0.02343 D19 3.13364 0.00010 0.00367 0.00087 0.00460 3.13825 D20 2.35453 0.00012 -0.03961 0.04107 0.00169 2.35622 D21 -1.91733 0.00032 -0.04156 0.04558 0.00394 -1.91339 D22 0.22819 -0.00045 -0.03909 0.02824 -0.01068 0.21751 D23 -0.82267 0.00048 -0.03472 0.04668 0.01218 -0.81049 D24 1.18866 0.00067 -0.03667 0.05119 0.01443 1.20309 D25 -2.94901 -0.00010 -0.03420 0.03385 -0.00019 -2.94919 D26 -0.75464 0.00092 0.04683 -0.01319 0.03353 -0.72111 D27 1.36997 0.00012 0.04901 -0.02743 0.02165 1.39162 D28 -2.87880 0.00021 0.04644 -0.02419 0.02208 -2.85672 D29 -2.88494 0.00052 0.04834 -0.02501 0.02315 -2.86178 D30 -0.76033 -0.00029 0.05052 -0.03925 0.01127 -0.74906 D31 1.27409 -0.00019 0.04795 -0.03602 0.01170 1.28580 D32 1.37631 0.00039 0.05037 -0.02861 0.02188 1.39819 D33 -2.78227 -0.00042 0.05255 -0.04285 0.01000 -2.77227 D34 -0.74785 -0.00032 0.04999 -0.03961 0.01044 -0.73741 D35 1.08797 -0.00090 -0.02684 -0.01397 -0.04054 1.04744 D36 -1.03314 -0.00028 -0.02903 0.00031 -0.02868 -1.06183 D37 -3.07226 -0.00020 -0.02617 -0.00209 -0.02798 -3.10024 D38 -1.01539 -0.00065 -0.02833 -0.00979 -0.03804 -1.05344 D39 -3.13651 -0.00003 -0.03051 0.00449 -0.02619 3.12048 D40 1.10756 0.00006 -0.02766 0.00210 -0.02549 1.08207 D41 -3.06419 -0.00057 -0.02619 -0.00892 -0.03494 -3.09913 D42 1.09788 0.00005 -0.02838 0.00536 -0.02309 1.07479 D43 -0.94123 0.00013 -0.02552 0.00296 -0.02239 -0.96362 Item Value Threshold Converged? Maximum Force 0.001951 0.000450 NO RMS Force 0.000470 0.000300 NO Maximum Displacement 0.061258 0.001800 NO RMS Displacement 0.015331 0.001200 NO Predicted change in Energy=-1.394732D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.264321 0.062470 -0.049686 2 1 0 -1.011329 -0.175565 1.002578 3 1 0 -0.297136 0.181137 -0.578309 4 6 0 -2.037462 1.346914 -0.078889 5 1 0 -1.440388 2.246886 0.045789 6 6 0 -3.365206 1.398034 -0.224268 7 1 0 -3.900535 2.346203 -0.245205 8 6 0 -4.230403 0.184831 -0.403306 9 1 0 -5.126526 0.263937 0.246292 10 1 0 -4.610681 0.170902 -1.445140 11 6 0 -2.062761 -1.096761 -0.670823 12 1 0 -2.105550 -0.964161 -1.768564 13 1 0 -1.549949 -2.058550 -0.488699 14 6 0 -3.489147 -1.128942 -0.100595 15 1 0 -3.449286 -1.283184 0.993592 16 1 0 -4.048026 -1.987881 -0.516124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108118 0.000000 3 H 1.108589 1.771020 0.000000 4 C 1.499465 2.130836 2.153413 0.000000 5 H 2.193579 2.639661 2.442098 1.087195 0.000000 6 C 2.495582 3.085790 3.319523 1.336657 2.120945 7 H 3.493321 4.032839 4.216983 2.120679 2.479287 8 C 2.989593 3.531124 3.937160 2.502933 3.498277 9 H 3.878765 4.207134 4.899982 3.289513 4.190454 10 H 3.627283 4.366543 4.399792 3.141831 4.072264 11 C 1.538549 2.180454 2.181516 2.514472 3.475752 12 H 2.171677 3.081952 2.449240 2.863687 3.747684 13 H 2.184730 2.461636 2.567834 3.464506 4.339869 14 C 2.524264 2.874979 3.483311 2.870144 3.951590 15 H 2.770069 2.677785 3.814598 3.171888 4.170778 16 H 3.488627 3.848698 4.333322 3.918469 5.004875 6 7 8 9 10 6 C 0.000000 7 H 1.089055 0.000000 8 C 1.500827 2.192108 0.000000 9 H 2.147056 2.465858 1.109627 0.000000 10 H 2.132508 2.583812 1.109154 1.770790 0.000000 11 C 2.849522 3.925884 2.532335 3.475522 2.949311 12 H 3.090557 4.062155 2.774727 3.833296 2.769233 13 H 3.913190 4.998639 3.496411 4.327362 3.905550 14 C 2.533034 3.502397 1.538537 2.177488 2.180650 15 H 2.946044 3.861436 2.171759 2.401077 3.067673 16 H 3.466387 4.345047 2.183270 2.610579 2.416608 11 12 13 14 15 11 C 0.000000 12 H 1.106548 0.000000 13 H 1.105072 1.773255 0.000000 14 C 1.536481 2.173387 2.185242 0.000000 15 H 2.174277 3.088188 2.530980 1.105724 0.000000 16 H 2.181584 2.527809 2.499227 1.105797 1.770404 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.487761 0.002329 0.143866 2 1 0 1.787166 -0.141972 1.200965 3 1 0 2.430548 0.069272 -0.435479 4 6 0 0.714439 1.282315 0.034293 5 1 0 1.316709 2.187281 0.051593 6 6 0 -0.618437 1.325892 -0.056233 7 1 0 -1.153906 2.270676 -0.138067 8 6 0 -1.491066 0.105235 -0.087801 9 1 0 -2.357435 0.245765 0.591116 10 1 0 -1.917239 0.000049 -1.106396 11 6 0 0.662205 -1.204287 -0.335371 12 1 0 0.570745 -1.169948 -1.437598 13 1 0 1.182333 -2.148165 -0.090941 14 6 0 -0.737460 -1.179433 0.297948 15 1 0 -0.649090 -1.235632 1.398701 16 1 0 -1.314478 -2.069633 -0.014109 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7178523 4.5390942 2.5496620 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4740355316 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\TS_finalopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000353 0.001098 -0.004735 Ang= 0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.607536586256E-02 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 0.9997 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 0.000101438 -0.001290024 -0.001430496 2 1 0.000597179 -0.000356873 0.000975175 3 1 -0.000705633 -0.000066479 0.000169577 4 6 -0.000039339 0.000519281 0.000484312 5 1 0.000259463 0.000588687 -0.000114613 6 6 -0.000659700 0.000402303 -0.000678494 7 1 -0.000005596 -0.000079556 0.000493253 8 6 -0.000203852 -0.000590949 0.000654739 9 1 0.000457703 -0.000086319 -0.000414113 10 1 -0.000065413 -0.000033844 -0.000516838 11 6 -0.000334758 0.000428683 0.000940600 12 1 0.000099745 -0.000538518 -0.000329734 13 1 -0.000414077 0.000600775 0.000119539 14 6 0.000474186 0.000196921 -0.001004915 15 1 0.000228710 -0.000394634 0.000493975 16 1 0.000209944 0.000700545 0.000158031 ------------------------------------------------------------------- Cartesian Forces: Max 0.001430496 RMS 0.000536741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001142453 RMS 0.000324879 Search for a local minimum. Step number 34 out of a maximum of 99 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 33 34 DE= -1.53D-04 DEPred=-1.39D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 5.0454D+00 4.0574D-01 Trust test= 1.10D+00 RLast= 1.35D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 0 1 1 0 0 0 0 0 0 0 0 1 1 -1 1 ITU= -1 -1 1 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00126 0.00451 0.00903 0.01666 0.01831 Eigenvalues --- 0.02994 0.03454 0.04131 0.04523 0.04658 Eigenvalues --- 0.04861 0.05364 0.05687 0.06958 0.08024 Eigenvalues --- 0.08732 0.09042 0.09207 0.09832 0.11197 Eigenvalues --- 0.12166 0.15888 0.16085 0.17253 0.19435 Eigenvalues --- 0.21440 0.26100 0.28365 0.30055 0.30846 Eigenvalues --- 0.31367 0.32248 0.32745 0.32994 0.33289 Eigenvalues --- 0.33960 0.34651 0.35514 0.37052 0.40806 Eigenvalues --- 0.41118 0.65710 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 RFO step: Lambda=-2.05761382D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20717 -0.12950 -0.07767 Iteration 1 RMS(Cart)= 0.02416581 RMS(Int)= 0.00034435 Iteration 2 RMS(Cart)= 0.00036221 RMS(Int)= 0.00019316 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00019316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09404 0.00114 -0.00079 0.00321 0.00242 2.09645 R2 2.09493 -0.00070 0.00070 -0.00113 -0.00043 2.09450 R3 2.83358 0.00114 -0.00042 0.00157 0.00129 2.83487 R4 2.90744 -0.00075 -0.00006 -0.00016 -0.00018 2.90726 R5 2.05450 0.00062 -0.00008 0.00164 0.00156 2.05606 R6 2.52592 0.00062 -0.00059 0.00121 0.00068 2.52660 R7 2.05802 -0.00008 -0.00010 -0.00012 -0.00021 2.05780 R8 2.83615 0.00023 0.00071 -0.00022 0.00042 2.83658 R9 2.09689 -0.00062 -0.00044 -0.00334 -0.00378 2.09311 R10 2.09600 0.00051 -0.00006 0.00204 0.00198 2.09798 R11 2.90741 -0.00037 0.00093 -0.00228 -0.00150 2.90591 R12 2.09107 0.00026 -0.00018 0.00064 0.00045 2.09153 R13 2.08828 -0.00070 -0.00046 -0.00071 -0.00118 2.08711 R14 2.90353 -0.00113 0.00088 -0.00187 -0.00100 2.90252 R15 2.08951 0.00055 -0.00043 0.00203 0.00160 2.09112 R16 2.08965 -0.00071 -0.00037 -0.00214 -0.00250 2.08715 A1 1.85107 -0.00003 0.00003 -0.00158 -0.00160 1.84946 A2 1.89676 0.00005 -0.00080 -0.00090 -0.00163 1.89512 A3 1.91771 -0.00004 0.00035 0.00056 0.00096 1.91868 A4 1.92715 0.00000 -0.00066 -0.00375 -0.00428 1.92287 A5 1.91868 -0.00009 -0.00075 -0.00062 -0.00123 1.91745 A6 1.94977 0.00011 0.00175 0.00589 0.00729 1.95706 A7 2.00831 0.00033 -0.00080 -0.00041 -0.00103 2.00728 A8 2.14963 -0.00041 0.00121 0.00076 0.00156 2.15119 A9 2.12509 0.00009 -0.00044 -0.00037 -0.00062 2.12446 A10 2.12194 0.00013 -0.00034 0.00074 0.00069 2.12263 A11 2.15879 -0.00030 -0.00014 -0.00163 -0.00238 2.15641 A12 2.00217 0.00017 0.00049 0.00098 0.00177 2.00394 A13 1.91569 -0.00005 0.00203 0.00125 0.00357 1.91926 A14 1.89637 0.00000 -0.00112 0.00014 -0.00078 1.89559 A15 1.97039 0.00013 -0.00190 -0.00186 -0.00463 1.96577 A16 1.84824 0.00004 0.00067 0.00128 0.00185 1.85009 A17 1.91217 -0.00009 0.00201 -0.00115 0.00119 1.91336 A18 1.91694 -0.00003 -0.00150 0.00056 -0.00081 1.91613 A19 1.90740 0.00016 -0.00060 0.00374 0.00319 1.91059 A20 1.92667 -0.00009 0.00033 -0.00168 -0.00113 1.92554 A21 1.92594 0.00020 -0.00005 0.00401 0.00352 1.92945 A22 1.86057 -0.00006 0.00013 -0.00299 -0.00293 1.85764 A23 1.91217 -0.00010 -0.00056 0.00017 -0.00030 1.91188 A24 1.92987 -0.00012 0.00073 -0.00340 -0.00253 1.92735 A25 1.93517 0.00031 -0.00071 0.00001 -0.00144 1.93373 A26 1.90835 0.00015 -0.00149 0.00269 0.00132 1.90967 A27 1.92394 -0.00025 0.00149 -0.00297 -0.00117 1.92276 A28 1.91422 -0.00022 -0.00152 0.00052 -0.00082 1.91340 A29 1.92411 -0.00005 0.00132 -0.00066 0.00089 1.92499 A30 1.85638 0.00004 0.00098 0.00048 0.00134 1.85773 D1 1.34498 -0.00005 -0.01064 -0.02528 -0.03592 1.30906 D2 -1.77795 -0.00013 -0.00694 -0.02415 -0.03106 -1.80901 D3 -0.67852 -0.00005 -0.00984 -0.02077 -0.03069 -0.70921 D4 2.48174 -0.00013 -0.00614 -0.01965 -0.02583 2.45591 D5 -2.81949 0.00000 -0.00963 -0.02142 -0.03114 -2.85062 D6 0.34077 -0.00008 -0.00593 -0.02029 -0.02627 0.31449 D7 -2.91177 0.00023 0.00594 0.03348 0.03935 -2.87242 D8 -0.87082 0.00020 0.00594 0.03110 0.03703 -0.83379 D9 1.26768 0.00013 0.00705 0.02838 0.03545 1.30313 D10 -0.88093 0.00011 0.00574 0.03153 0.03725 -0.84368 D11 1.16002 0.00009 0.00574 0.02916 0.03493 1.19495 D12 -2.98467 0.00001 0.00685 0.02644 0.03336 -2.95131 D13 1.26487 0.00012 0.00558 0.03037 0.03593 1.30081 D14 -2.97736 0.00009 0.00557 0.02799 0.03362 -2.94375 D15 -0.83886 0.00002 0.00668 0.02527 0.03204 -0.80682 D16 -3.13804 -0.00020 -0.00467 -0.01157 -0.01635 3.12879 D17 -0.02323 -0.00005 -0.00452 -0.00767 -0.01230 -0.03553 D18 0.02343 -0.00028 -0.00073 -0.01037 -0.01117 0.01226 D19 3.13825 -0.00013 -0.00058 -0.00647 -0.00712 3.13113 D20 2.35622 -0.00003 0.01687 0.02704 0.04379 2.40002 D21 -1.91339 -0.00001 0.01815 0.02933 0.04751 -1.86587 D22 0.21751 0.00003 0.01409 0.02890 0.04289 0.26040 D23 -0.81049 0.00011 0.01700 0.03070 0.04758 -0.76290 D24 1.20309 0.00013 0.01828 0.03299 0.05130 1.25439 D25 -2.94919 0.00017 0.01422 0.03256 0.04668 -2.90252 D26 -0.72111 -0.00012 -0.01258 -0.02154 -0.03403 -0.75515 D27 1.39162 -0.00009 -0.01595 -0.01912 -0.03511 1.35651 D28 -2.85672 -0.00009 -0.01480 -0.01867 -0.03338 -2.89010 D29 -2.86178 -0.00008 -0.01536 -0.02102 -0.03629 -2.89807 D30 -0.74906 -0.00005 -0.01873 -0.01861 -0.03736 -0.78641 D31 1.28580 -0.00005 -0.01757 -0.01815 -0.03563 1.25016 D32 1.39819 -0.00005 -0.01647 -0.02223 -0.03873 1.35946 D33 -2.77227 -0.00002 -0.01984 -0.01982 -0.03981 -2.81207 D34 -0.73741 -0.00002 -0.01868 -0.01936 -0.03808 -0.77549 D35 1.04744 0.00015 0.00280 -0.00494 -0.00232 1.04511 D36 -1.06183 -0.00010 0.00616 -0.00864 -0.00251 -1.06434 D37 -3.10024 0.00001 0.00512 -0.00914 -0.00418 -3.10442 D38 -1.05344 -0.00011 0.00393 -0.01220 -0.00831 -1.06175 D39 3.12048 -0.00036 0.00730 -0.01590 -0.00850 3.11198 D40 1.08207 -0.00025 0.00625 -0.01641 -0.01017 1.07190 D41 -3.09913 0.00010 0.00368 -0.00664 -0.00308 -3.10221 D42 1.07479 -0.00016 0.00705 -0.01034 -0.00326 1.07153 D43 -0.96362 -0.00005 0.00600 -0.01084 -0.00493 -0.96855 Item Value Threshold Converged? Maximum Force 0.001142 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.091843 0.001800 NO RMS Displacement 0.024157 0.001200 NO Predicted change in Energy=-5.757748D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262783 0.064207 -0.064528 2 1 0 -0.976860 -0.171474 0.981159 3 1 0 -0.311757 0.191340 -0.619374 4 6 0 -2.040354 1.347094 -0.069954 5 1 0 -1.444683 2.246595 0.070969 6 6 0 -3.369213 1.398400 -0.208218 7 1 0 -3.908280 2.344479 -0.196604 8 6 0 -4.228996 0.185911 -0.417495 9 1 0 -5.144544 0.260090 0.201462 10 1 0 -4.573242 0.173580 -1.472908 11 6 0 -2.065902 -1.102847 -0.664387 12 1 0 -2.108307 -0.994226 -1.765016 13 1 0 -1.556237 -2.062054 -0.464457 14 6 0 -3.492222 -1.124727 -0.094936 15 1 0 -3.452407 -1.263948 1.002121 16 1 0 -4.052919 -1.986153 -0.499193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.109396 0.000000 3 H 1.108362 1.770791 0.000000 4 C 1.500148 2.131175 2.150739 0.000000 5 H 2.194143 2.625712 2.446256 1.088019 0.000000 6 C 2.497551 3.098786 3.312714 1.337017 2.121601 7 H 3.495102 4.038610 4.213042 2.121312 2.480017 8 C 2.989618 3.558138 3.922441 2.501856 3.498201 9 H 3.895791 4.261897 4.902482 3.300188 4.201452 10 H 3.599255 4.367548 4.346158 3.124249 4.058180 11 C 1.538455 2.182038 2.180360 2.521153 3.485028 12 H 2.174132 3.081975 2.438371 2.891303 3.783406 13 H 2.183357 2.449444 2.578859 3.465876 4.343223 14 C 2.526833 2.897192 3.481727 2.866782 3.947879 15 H 2.774201 2.705970 3.822406 3.156070 4.149929 16 H 3.489666 3.866088 4.330382 3.917294 5.004411 6 7 8 9 10 6 C 0.000000 7 H 1.088942 0.000000 8 C 1.501051 2.193415 0.000000 9 H 2.148346 2.455908 1.107627 0.000000 10 H 2.132911 2.604598 1.110204 1.771266 0.000000 11 C 2.857087 3.936653 2.529986 3.476396 2.927409 12 H 3.120603 4.104482 2.775943 3.828718 2.743174 13 H 3.915008 5.002139 3.492735 4.325708 3.888104 14 C 2.528662 3.495545 1.537742 2.176175 2.180140 15 H 2.925738 3.829558 2.172669 2.413933 3.073845 16 H 3.465158 4.343599 2.180720 2.593871 2.425552 11 12 13 14 15 11 C 0.000000 12 H 1.106788 0.000000 13 H 1.104450 1.771014 0.000000 14 C 1.535949 2.172882 2.182468 0.000000 15 H 2.173844 3.088106 2.526517 1.106573 0.000000 16 H 2.180769 2.523438 2.498077 1.104472 1.770914 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489487 0.021776 0.128654 2 1 0 1.822713 -0.111865 1.178349 3 1 0 2.414298 0.103684 -0.476724 4 6 0 0.696831 1.292090 0.036769 5 1 0 1.286986 2.205668 0.066414 6 6 0 -0.637250 1.319362 -0.047474 7 1 0 -1.186808 2.257921 -0.101206 8 6 0 -1.490368 0.085616 -0.104164 9 1 0 -2.379446 0.210450 0.544523 10 1 0 -1.879255 -0.029030 -1.137691 11 6 0 0.675723 -1.203134 -0.323262 12 1 0 0.584972 -1.199195 -1.426316 13 1 0 1.205114 -2.135040 -0.056605 14 6 0 -0.724569 -1.182732 0.307537 15 1 0 -0.636186 -1.217493 1.410026 16 1 0 -1.291509 -2.082969 0.010870 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7139712 4.5408500 2.5475773 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4605085476 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\TS_finalopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.001834 0.000103 -0.006155 Ang= 0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.615598693025E-02 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 0.9997 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 0.000112658 -0.000755203 -0.001188566 2 1 0.000221600 -0.000304883 0.000385297 3 1 -0.000410429 -0.000203036 0.000068260 4 6 -0.000449075 0.000187087 0.000690002 5 1 0.000058686 0.000207602 -0.000091199 6 6 -0.000221813 0.000351734 -0.000493283 7 1 0.000075231 -0.000111147 0.000066731 8 6 0.000331796 -0.000235380 0.000127489 9 1 -0.000195232 0.000038361 0.000010915 10 1 -0.000052457 0.000061360 -0.000082098 11 6 -0.000258763 0.000595572 0.000689480 12 1 0.000149383 -0.000176384 -0.000132416 13 1 -0.000046271 0.000237103 0.000179845 14 6 0.000636320 0.000345035 -0.000386782 15 1 0.000076834 -0.000282655 0.000151165 16 1 -0.000028468 0.000044833 0.000005160 ------------------------------------------------------------------- Cartesian Forces: Max 0.001188566 RMS 0.000347172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000977586 RMS 0.000183493 Search for a local minimum. Step number 35 out of a maximum of 99 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 33 34 35 DE= -8.06D-05 DEPred=-5.76D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-01 DXNew= 5.0454D+00 6.2292D-01 Trust test= 1.40D+00 RLast= 2.08D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 0 1 1 0 0 0 0 0 0 0 0 1 1 -1 ITU= 1 -1 -1 1 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00115 0.00324 0.00948 0.01621 0.01847 Eigenvalues --- 0.03009 0.03504 0.04114 0.04592 0.04824 Eigenvalues --- 0.04865 0.05383 0.05677 0.06976 0.08072 Eigenvalues --- 0.08747 0.09100 0.09362 0.09798 0.11211 Eigenvalues --- 0.12140 0.15884 0.16095 0.17247 0.19395 Eigenvalues --- 0.21484 0.25383 0.28200 0.30444 0.30671 Eigenvalues --- 0.31164 0.32524 0.32791 0.33114 0.33269 Eigenvalues --- 0.33850 0.34642 0.35347 0.36743 0.38848 Eigenvalues --- 0.41290 0.65761 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 RFO step: Lambda=-7.40298866D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54684 -0.54933 -0.06309 0.06558 Iteration 1 RMS(Cart)= 0.01230774 RMS(Int)= 0.00012615 Iteration 2 RMS(Cart)= 0.00010067 RMS(Int)= 0.00009445 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09645 0.00049 0.00176 0.00026 0.00202 2.09847 R2 2.09450 -0.00041 -0.00066 -0.00044 -0.00111 2.09339 R3 2.83487 0.00066 0.00032 0.00042 0.00062 2.83549 R4 2.90726 -0.00098 -0.00042 -0.00285 -0.00335 2.90390 R5 2.05606 0.00019 0.00084 0.00009 0.00093 2.05699 R6 2.52660 0.00003 0.00037 -0.00049 -0.00014 2.52645 R7 2.05780 -0.00013 -0.00009 -0.00060 -0.00070 2.05710 R8 2.83658 -0.00002 0.00017 -0.00037 -0.00010 2.83647 R9 2.09311 0.00017 -0.00195 0.00145 -0.00050 2.09261 R10 2.09798 0.00009 0.00105 -0.00022 0.00083 2.09881 R11 2.90591 0.00001 -0.00066 0.00133 0.00080 2.90671 R12 2.09153 0.00011 0.00031 0.00000 0.00031 2.09184 R13 2.08711 -0.00019 -0.00056 0.00024 -0.00032 2.08679 R14 2.90252 -0.00067 -0.00065 -0.00119 -0.00183 2.90070 R15 2.09112 0.00019 0.00100 0.00021 0.00122 2.09234 R16 2.08715 -0.00002 -0.00131 0.00080 -0.00051 2.08664 A1 1.84946 0.00003 -0.00090 0.00059 -0.00032 1.84914 A2 1.89512 0.00009 -0.00061 0.00063 0.00003 1.89515 A3 1.91868 -0.00017 0.00042 -0.00161 -0.00118 1.91749 A4 1.92287 0.00013 -0.00229 0.00100 -0.00128 1.92159 A5 1.91745 -0.00014 -0.00061 -0.00217 -0.00277 1.91468 A6 1.95706 0.00006 0.00373 0.00153 0.00522 1.96228 A7 2.00728 0.00012 -0.00022 -0.00054 -0.00080 2.00648 A8 2.15119 -0.00009 0.00037 0.00144 0.00190 2.15309 A9 2.12446 -0.00003 -0.00021 -0.00075 -0.00100 2.12347 A10 2.12263 0.00010 0.00028 0.00034 0.00046 2.12310 A11 2.15641 -0.00025 -0.00091 -0.00126 -0.00188 2.15454 A12 2.00394 0.00015 0.00071 0.00096 0.00151 2.00545 A13 1.91926 -0.00003 0.00069 0.00075 0.00126 1.92052 A14 1.89559 -0.00004 -0.00037 -0.00113 -0.00162 1.89397 A15 1.96577 0.00004 -0.00026 -0.00081 -0.00058 1.96519 A16 1.85009 -0.00004 0.00098 -0.00078 0.00027 1.85036 A17 1.91336 0.00004 0.00000 0.00140 0.00121 1.91457 A18 1.91613 0.00002 -0.00100 0.00055 -0.00052 1.91560 A19 1.91059 -0.00002 0.00136 -0.00041 0.00095 1.91154 A20 1.92554 -0.00015 -0.00094 -0.00240 -0.00339 1.92215 A21 1.92945 0.00016 0.00372 0.00099 0.00479 1.93424 A22 1.85764 0.00002 -0.00168 0.00035 -0.00132 1.85632 A23 1.91188 0.00000 -0.00039 0.00155 0.00113 1.91301 A24 1.92735 -0.00003 -0.00225 -0.00009 -0.00237 1.92498 A25 1.93373 0.00012 0.00209 -0.00035 0.00212 1.93585 A26 1.90967 0.00012 0.00013 0.00134 0.00141 1.91109 A27 1.92276 -0.00008 -0.00146 0.00053 -0.00108 1.92168 A28 1.91340 -0.00010 -0.00101 -0.00055 -0.00165 1.91175 A29 1.92499 -0.00003 -0.00050 -0.00004 -0.00068 1.92431 A30 1.85773 -0.00003 0.00065 -0.00094 -0.00022 1.85750 D1 1.30906 0.00011 -0.01307 -0.00478 -0.01784 1.29122 D2 -1.80901 -0.00004 -0.01146 -0.01208 -0.02355 -1.83256 D3 -0.70921 -0.00005 -0.01038 -0.00640 -0.01677 -0.72598 D4 2.45591 -0.00020 -0.00876 -0.01370 -0.02248 2.43343 D5 -2.85062 -0.00001 -0.01056 -0.00539 -0.01592 -2.86655 D6 0.31449 -0.00015 -0.00895 -0.01269 -0.02163 0.29286 D7 -2.87242 0.00018 0.02041 0.01088 0.03130 -2.84112 D8 -0.83379 0.00011 0.01863 0.00966 0.02828 -0.80551 D9 1.30313 0.00008 0.01766 0.00858 0.02622 1.32935 D10 -0.84368 0.00004 0.01921 0.00939 0.02862 -0.81506 D11 1.19495 -0.00003 0.01743 0.00817 0.02560 1.22055 D12 -2.95131 -0.00005 0.01646 0.00710 0.02354 -2.92777 D13 1.30081 0.00014 0.01842 0.01017 0.02860 1.32940 D14 -2.94375 0.00007 0.01664 0.00895 0.02558 -2.91817 D15 -0.80682 0.00005 0.01568 0.00788 0.02352 -0.78331 D16 3.12879 0.00005 -0.00836 0.00632 -0.00199 3.12680 D17 -0.03553 0.00011 -0.00433 0.00882 0.00452 -0.03101 D18 0.01226 -0.00011 -0.00664 -0.00147 -0.00808 0.00419 D19 3.13113 -0.00005 -0.00261 0.00103 -0.00156 3.12956 D20 2.40002 0.00001 0.00999 0.00199 0.01205 2.41207 D21 -1.86587 -0.00008 0.01134 0.00083 0.01215 -1.85373 D22 0.26040 -0.00005 0.00971 0.00021 0.00998 0.27038 D23 -0.76290 0.00007 0.01376 0.00433 0.01816 -0.74475 D24 1.25439 -0.00002 0.01510 0.00317 0.01825 1.27264 D25 -2.90252 0.00000 0.01348 0.00255 0.01608 -2.88644 D26 -0.75515 -0.00002 -0.00220 -0.00426 -0.00650 -0.76165 D27 1.35651 0.00000 -0.00199 -0.00429 -0.00627 1.35024 D28 -2.89010 -0.00001 -0.00195 -0.00433 -0.00633 -2.89643 D29 -2.89807 -0.00005 -0.00288 -0.00567 -0.00860 -2.90667 D30 -0.78641 -0.00002 -0.00267 -0.00570 -0.00837 -0.79478 D31 1.25016 -0.00003 -0.00263 -0.00574 -0.00843 1.24173 D32 1.35946 -0.00003 -0.00350 -0.00585 -0.00932 1.35014 D33 -2.81207 -0.00001 -0.00329 -0.00588 -0.00909 -2.82116 D34 -0.77549 -0.00002 -0.00325 -0.00593 -0.00915 -0.78465 D35 1.04511 0.00008 -0.01062 0.00011 -0.01045 1.03466 D36 -1.06434 -0.00007 -0.01152 -0.00098 -0.01250 -1.07683 D37 -3.10442 0.00004 -0.01143 0.00051 -0.01085 -3.11527 D38 -1.06175 0.00000 -0.01443 -0.00102 -0.01543 -1.07718 D39 3.11198 -0.00016 -0.01533 -0.00211 -0.01747 3.09451 D40 1.07190 -0.00004 -0.01524 -0.00062 -0.01583 1.05607 D41 -3.10221 -0.00001 -0.01082 -0.00231 -0.01310 -3.11531 D42 1.07153 -0.00017 -0.01172 -0.00341 -0.01515 1.05638 D43 -0.96855 -0.00005 -0.01163 -0.00191 -0.01351 -0.98206 Item Value Threshold Converged? Maximum Force 0.000978 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.047764 0.001800 NO RMS Displacement 0.012306 0.001200 NO Predicted change in Energy=-2.288692D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262447 0.065778 -0.072893 2 1 0 -0.955959 -0.169752 0.968127 3 1 0 -0.322691 0.196628 -0.644649 4 6 0 -2.042861 1.347299 -0.063286 5 1 0 -1.447551 2.246602 0.084075 6 6 0 -3.371508 1.400091 -0.202288 7 1 0 -3.911230 2.345120 -0.177534 8 6 0 -4.229110 0.187988 -0.422106 9 1 0 -5.151486 0.260396 0.186362 10 1 0 -4.561084 0.178287 -1.481930 11 6 0 -2.066202 -1.105820 -0.658318 12 1 0 -2.102623 -1.015072 -1.760944 13 1 0 -1.557451 -2.061651 -0.441538 14 6 0 -3.494159 -1.123159 -0.095462 15 1 0 -3.457747 -1.262795 1.002310 16 1 0 -4.054598 -1.983672 -0.501282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110465 0.000000 3 H 1.107776 1.770963 0.000000 4 C 1.500478 2.132279 2.149654 0.000000 5 H 2.194287 2.619537 2.449233 1.088511 0.000000 6 C 2.499055 3.109527 3.307461 1.336941 2.121367 7 H 3.496054 4.046077 4.208542 2.121202 2.479488 8 C 2.989644 3.574107 3.912762 2.500487 3.497311 9 H 3.902527 4.289362 4.900195 3.302610 4.204119 10 H 3.588739 4.372737 4.320341 3.117786 4.052702 11 C 1.536680 2.180409 2.176324 2.524362 3.488927 12 H 2.173396 3.078511 2.425384 2.909710 3.804174 13 H 2.179193 2.434796 2.581803 3.464050 4.341589 14 C 2.528758 2.912501 3.478743 2.865390 3.946660 15 H 2.782178 2.730358 3.830270 3.154360 4.147278 16 H 3.489967 3.879566 4.324511 3.915903 5.003455 6 7 8 9 10 6 C 0.000000 7 H 1.088573 0.000000 8 C 1.500998 2.194101 0.000000 9 H 2.149017 2.452902 1.107364 0.000000 10 H 2.131989 2.611307 1.110643 1.771585 0.000000 11 C 2.862058 3.942621 2.531384 3.478363 2.924329 12 H 3.142052 4.131481 2.785998 3.835933 2.746995 13 H 3.915572 5.002959 3.492709 4.324726 3.888643 14 C 2.528486 3.494229 1.538166 2.177242 2.180455 15 H 2.923945 3.822921 2.174565 2.419635 3.076608 16 H 3.464948 4.343248 2.180099 2.590726 2.427399 11 12 13 14 15 11 C 0.000000 12 H 1.106954 0.000000 13 H 1.104280 1.770134 0.000000 14 C 1.534982 2.172990 2.179765 0.000000 15 H 2.172263 3.087605 2.516743 1.107216 0.000000 16 H 2.179221 2.516971 2.499079 1.104204 1.771068 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.489430 0.051232 0.119882 2 1 0 1.845277 -0.073576 1.164356 3 1 0 2.400562 0.151634 -0.502152 4 6 0 0.670090 1.305752 0.040523 5 1 0 1.242292 2.231094 0.074915 6 6 0 -0.664115 1.308354 -0.044930 7 1 0 -1.231870 2.236168 -0.087439 8 6 0 -1.491360 0.057582 -0.109964 9 1 0 -2.390041 0.163441 0.528330 10 1 0 -1.865703 -0.064115 -1.148513 11 6 0 0.699812 -1.193279 -0.314953 12 1 0 0.615725 -1.211096 -1.418565 13 1 0 1.246803 -2.109228 -0.029871 14 6 0 -0.702811 -1.194996 0.308597 15 1 0 -0.617393 -1.226290 1.412070 16 1 0 -1.251924 -2.105897 0.011946 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7105046 4.5417000 2.5446004 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4428792275 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\TS_finalopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.000704 0.000133 -0.009679 Ang= 1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.618023598506E-02 A.U. after 10 cycles NFock= 9 Conv=0.80D-08 -V/T= 0.9997 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 0.000272112 0.000029128 -0.000116242 2 1 0.000040183 -0.000041257 0.000025598 3 1 0.000048733 0.000021938 -0.000009999 4 6 -0.000110796 0.000207411 0.000170954 5 1 -0.000011357 -0.000010140 0.000044625 6 6 -0.000105509 -0.000074568 0.000126947 7 1 0.000002892 -0.000010775 -0.000133198 8 6 0.000565224 -0.000376373 -0.000210763 9 1 -0.000161577 -0.000022026 0.000074504 10 1 -0.000079209 -0.000022611 0.000083275 11 6 -0.000403054 0.000031820 -0.000038636 12 1 -0.000009073 -0.000038619 -0.000078762 13 1 0.000067994 -0.000180455 0.000057143 14 6 0.000138919 0.000655952 0.000119326 15 1 -0.000100929 -0.000053876 -0.000099903 16 1 -0.000154550 -0.000115549 -0.000014868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655952 RMS 0.000178051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000502717 RMS 0.000085560 Search for a local minimum. Step number 36 out of a maximum of 99 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 33 34 35 36 DE= -2.42D-05 DEPred=-2.29D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 5.0454D+00 3.3933D-01 Trust test= 1.06D+00 RLast= 1.13D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 0 1 1 0 0 0 0 0 0 0 0 1 1 ITU= -1 1 -1 -1 1 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00103 0.00288 0.00966 0.01647 0.01881 Eigenvalues --- 0.02995 0.03489 0.04084 0.04550 0.04710 Eigenvalues --- 0.04831 0.05383 0.05674 0.07014 0.08142 Eigenvalues --- 0.08791 0.09135 0.09375 0.09801 0.11226 Eigenvalues --- 0.12155 0.15906 0.16097 0.17295 0.19435 Eigenvalues --- 0.21463 0.25676 0.29928 0.30157 0.30524 Eigenvalues --- 0.31249 0.32517 0.32770 0.33070 0.33687 Eigenvalues --- 0.34442 0.34648 0.35328 0.37177 0.38478 Eigenvalues --- 0.41111 0.65772 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-1.52861284D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05034 0.09770 -0.21322 0.06468 0.00050 Iteration 1 RMS(Cart)= 0.00634503 RMS(Int)= 0.00002906 Iteration 2 RMS(Cart)= 0.00002490 RMS(Int)= 0.00002197 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002197 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09847 0.00004 0.00055 -0.00016 0.00039 2.09886 R2 2.09339 0.00005 -0.00019 0.00016 -0.00002 2.09337 R3 2.83549 0.00020 0.00050 0.00008 0.00057 2.83607 R4 2.90390 0.00025 -0.00006 0.00088 0.00083 2.90473 R5 2.05699 -0.00001 0.00031 -0.00014 0.00017 2.05715 R6 2.52645 0.00002 0.00028 -0.00034 -0.00006 2.52639 R7 2.05710 -0.00001 -0.00004 -0.00014 -0.00018 2.05692 R8 2.83647 -0.00006 -0.00015 0.00004 -0.00011 2.83637 R9 2.09261 0.00017 -0.00049 0.00091 0.00042 2.09304 R10 2.09881 -0.00006 0.00037 -0.00046 -0.00009 2.09872 R11 2.90671 -0.00050 -0.00054 -0.00115 -0.00170 2.90502 R12 2.09184 0.00008 0.00012 0.00002 0.00014 2.09197 R13 2.08679 0.00020 -0.00007 0.00060 0.00053 2.08731 R14 2.90070 -0.00011 -0.00049 -0.00012 -0.00060 2.90010 R15 2.09234 -0.00010 0.00039 -0.00052 -0.00013 2.09221 R16 2.08664 0.00017 -0.00030 0.00072 0.00042 2.08706 A1 1.84914 -0.00003 -0.00025 0.00008 -0.00019 1.84896 A2 1.89515 0.00004 -0.00009 0.00012 0.00006 1.89521 A3 1.91749 -0.00002 0.00001 -0.00038 -0.00035 1.91714 A4 1.92159 0.00004 -0.00051 -0.00031 -0.00079 1.92080 A5 1.91468 0.00008 -0.00011 0.00002 -0.00006 1.91462 A6 1.96228 -0.00011 0.00088 0.00043 0.00124 1.96353 A7 2.00648 0.00005 -0.00006 -0.00032 -0.00035 2.00614 A8 2.15309 -0.00009 0.00012 0.00041 0.00046 2.15356 A9 2.12347 0.00004 -0.00005 -0.00009 -0.00011 2.12336 A10 2.12310 0.00001 0.00027 -0.00010 0.00021 2.12331 A11 2.15454 0.00003 -0.00055 -0.00002 -0.00064 2.15389 A12 2.00545 -0.00004 0.00028 0.00011 0.00042 2.00587 A13 1.92052 -0.00004 0.00041 0.00021 0.00064 1.92116 A14 1.89397 0.00003 0.00014 0.00065 0.00082 1.89480 A15 1.96519 0.00010 -0.00095 -0.00026 -0.00129 1.96390 A16 1.85036 -0.00002 0.00008 -0.00057 -0.00050 1.84986 A17 1.91457 -0.00005 -0.00017 -0.00009 -0.00022 1.91435 A18 1.91560 -0.00003 0.00054 0.00005 0.00060 1.91620 A19 1.91154 0.00004 0.00085 -0.00034 0.00050 1.91204 A20 1.92215 -0.00002 -0.00032 -0.00025 -0.00054 1.92161 A21 1.93424 0.00003 0.00011 0.00081 0.00088 1.93512 A22 1.85632 0.00000 -0.00051 0.00010 -0.00041 1.85591 A23 1.91301 -0.00004 0.00027 -0.00036 -0.00008 1.91293 A24 1.92498 0.00000 -0.00040 -0.00001 -0.00040 1.92458 A25 1.93585 0.00002 -0.00095 0.00006 -0.00094 1.93491 A26 1.91109 0.00001 0.00096 -0.00037 0.00059 1.91168 A27 1.92168 -0.00007 -0.00040 -0.00005 -0.00042 1.92126 A28 1.91175 0.00007 0.00049 0.00033 0.00084 1.91260 A29 1.92431 0.00001 0.00004 0.00053 0.00058 1.92489 A30 1.85750 -0.00004 -0.00009 -0.00052 -0.00062 1.85688 D1 1.29122 0.00002 -0.00525 -0.00577 -0.01102 1.28019 D2 -1.83256 -0.00002 -0.00561 -0.00592 -0.01153 -1.84409 D3 -0.72598 0.00001 -0.00462 -0.00577 -0.01040 -0.73637 D4 2.43343 -0.00003 -0.00498 -0.00591 -0.01090 2.42253 D5 -2.86655 -0.00005 -0.00473 -0.00588 -0.01062 -2.87717 D6 0.29286 -0.00009 -0.00509 -0.00603 -0.01112 0.28174 D7 -2.84112 0.00000 0.00592 0.00503 0.01093 -2.83019 D8 -0.80551 0.00001 0.00561 0.00481 0.01042 -0.79509 D9 1.32935 0.00001 0.00496 0.00518 0.01013 1.33949 D10 -0.81506 0.00001 0.00555 0.00492 0.01047 -0.80459 D11 1.22055 0.00002 0.00525 0.00470 0.00995 1.23050 D12 -2.92777 0.00002 0.00460 0.00507 0.00967 -2.91810 D13 1.32940 0.00004 0.00543 0.00484 0.01027 1.33968 D14 -2.91817 0.00005 0.00513 0.00463 0.00975 -2.90841 D15 -0.78331 0.00005 0.00448 0.00499 0.00947 -0.77383 D16 3.12680 0.00009 -0.00125 0.00372 0.00246 3.12926 D17 -0.03101 0.00005 -0.00104 0.00271 0.00167 -0.02934 D18 0.00419 0.00005 -0.00163 0.00356 0.00192 0.00611 D19 3.12956 0.00001 -0.00142 0.00256 0.00113 3.13069 D20 2.41207 0.00001 0.00687 0.00148 0.00833 2.42040 D21 -1.85373 -0.00003 0.00728 0.00128 0.00855 -1.84517 D22 0.27038 0.00003 0.00744 0.00162 0.00904 0.27942 D23 -0.74475 -0.00003 0.00707 0.00053 0.00759 -0.73716 D24 1.27264 -0.00006 0.00747 0.00033 0.00781 1.28045 D25 -2.88644 0.00000 0.00764 0.00067 0.00830 -2.87814 D26 -0.76165 -0.00010 -0.00743 -0.00231 -0.00974 -0.77139 D27 1.35024 0.00000 -0.00679 -0.00210 -0.00890 1.34134 D28 -2.89643 -0.00008 -0.00657 -0.00298 -0.00956 -2.90599 D29 -2.90667 -0.00008 -0.00718 -0.00233 -0.00952 -2.91619 D30 -0.79478 0.00003 -0.00655 -0.00213 -0.00868 -0.80346 D31 1.24173 -0.00006 -0.00633 -0.00301 -0.00933 1.23240 D32 1.35014 -0.00001 -0.00749 -0.00163 -0.00913 1.34100 D33 -2.82116 0.00010 -0.00686 -0.00142 -0.00830 -2.82946 D34 -0.78465 0.00001 -0.00664 -0.00230 -0.00895 -0.79360 D35 1.03466 0.00007 0.00170 -0.00093 0.00074 1.03540 D36 -1.07683 0.00001 0.00079 -0.00073 0.00005 -1.07678 D37 -3.11527 0.00000 0.00059 -0.00060 -0.00003 -3.11530 D38 -1.07718 0.00003 0.00040 -0.00079 -0.00041 -1.07759 D39 3.09451 -0.00003 -0.00051 -0.00059 -0.00109 3.09341 D40 1.05607 -0.00003 -0.00072 -0.00046 -0.00118 1.05490 D41 -3.11531 0.00006 0.00109 -0.00070 0.00037 -3.11494 D42 1.05638 0.00000 0.00018 -0.00050 -0.00031 1.05607 D43 -0.98206 -0.00001 -0.00002 -0.00037 -0.00039 -0.98245 Item Value Threshold Converged? Maximum Force 0.000503 0.000450 NO RMS Force 0.000086 0.000300 YES Maximum Displacement 0.021931 0.001800 NO RMS Displacement 0.006345 0.001200 NO Predicted change in Energy=-3.674296D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261558 0.066415 -0.076806 2 1 0 -0.945528 -0.169954 0.961387 3 1 0 -0.326955 0.200201 -0.656254 4 6 0 -2.043750 1.347118 -0.058895 5 1 0 -1.449302 2.245997 0.095038 6 6 0 -3.372265 1.399854 -0.198874 7 1 0 -3.912668 2.344271 -0.170187 8 6 0 -4.228083 0.187940 -0.426163 9 1 0 -5.155551 0.259302 0.175051 10 1 0 -4.552085 0.178067 -1.488399 11 6 0 -2.067381 -1.106993 -0.656885 12 1 0 -2.104348 -1.021589 -1.759992 13 1 0 -1.559061 -2.062462 -0.436117 14 6 0 -3.494811 -1.121573 -0.093475 15 1 0 -3.458924 -1.256976 1.004776 16 1 0 -4.056436 -1.983350 -0.495562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110670 0.000000 3 H 1.107764 1.770991 0.000000 4 C 1.500782 2.132739 2.149335 0.000000 5 H 2.194392 2.615563 2.451405 1.088599 0.000000 6 C 2.499609 3.114410 3.304886 1.336909 2.121350 7 H 3.496531 4.050395 4.206023 2.121215 2.479550 8 C 2.989496 3.581696 3.907926 2.499977 3.496980 9 H 3.906894 4.304286 4.899989 3.304750 4.205905 10 H 3.582266 4.373765 4.306353 3.114788 4.051033 11 C 1.537117 2.180687 2.176657 2.526026 3.491411 12 H 2.174204 3.077993 2.422835 2.916877 3.814097 13 H 2.179388 2.431260 2.585767 3.464456 4.342464 14 C 2.529627 2.918416 3.478378 2.863775 3.944639 15 H 2.783810 2.738733 3.832964 3.148876 4.139689 16 H 3.491166 3.884437 4.324667 3.915814 5.003332 6 7 8 9 10 6 C 0.000000 7 H 1.088476 0.000000 8 C 1.500940 2.194259 0.000000 9 H 2.149602 2.451743 1.107586 0.000000 10 H 2.132514 2.615143 1.110595 1.771393 0.000000 11 C 2.863001 3.943752 2.529568 3.477883 2.918313 12 H 3.147711 4.138418 2.784296 3.833394 2.739408 13 H 3.915562 5.002946 3.491143 4.324217 3.884001 14 C 2.526603 3.491785 1.537268 2.176460 2.180070 15 H 2.918052 3.815154 2.174160 2.422000 3.077381 16 H 3.464417 4.342216 2.179169 2.585974 2.429633 11 12 13 14 15 11 C 0.000000 12 H 1.107025 0.000000 13 H 1.104558 1.770141 0.000000 14 C 1.534666 2.172708 2.179404 0.000000 15 H 2.172557 3.087754 2.516835 1.107149 0.000000 16 H 2.179534 2.516826 2.499335 1.104426 1.770778 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490335 0.050930 0.115245 2 1 0 1.855728 -0.073532 1.156680 3 1 0 2.395862 0.152161 -0.514765 4 6 0 0.670108 1.305651 0.042797 5 1 0 1.242131 2.230994 0.082515 6 6 0 -0.664014 1.308565 -0.043429 7 1 0 -1.231879 2.236326 -0.083054 8 6 0 -1.490333 0.057564 -0.114239 9 1 0 -2.394222 0.162744 0.517165 10 1 0 -1.857020 -0.065512 -1.155303 11 6 0 0.698328 -1.195136 -0.312274 12 1 0 0.613667 -1.219726 -1.415784 13 1 0 1.244692 -2.110208 -0.022138 14 6 0 -0.703737 -1.192633 0.311750 15 1 0 -0.618800 -1.218288 1.415337 16 1 0 -1.254277 -2.104603 0.020250 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7108540 4.5420505 2.5448907 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4444484552 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\TS_finalopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000473 -0.000059 0.000239 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.618430476084E-02 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 0.9997 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 0.000046574 0.000000231 -0.000012207 2 1 -0.000029917 -0.000006781 -0.000082756 3 1 0.000043761 0.000001356 -0.000025129 4 6 0.000040331 0.000038381 0.000117481 5 1 -0.000017328 -0.000052308 0.000016729 6 6 -0.000113169 -0.000028376 0.000016056 7 1 -0.000015103 0.000013841 -0.000074509 8 6 0.000164064 -0.000024880 -0.000082354 9 1 -0.000096535 0.000049454 0.000032313 10 1 -0.000059049 0.000014826 0.000048025 11 6 -0.000048477 -0.000001620 0.000003741 12 1 0.000016777 0.000018051 -0.000014207 13 1 0.000050496 -0.000073658 0.000023248 14 6 0.000114146 0.000212723 0.000092474 15 1 -0.000046051 -0.000036669 -0.000050397 16 1 -0.000050522 -0.000124571 -0.000008507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212723 RMS 0.000065911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125990 RMS 0.000032398 Search for a local minimum. Step number 37 out of a maximum of 99 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 33 34 35 36 37 DE= -4.07D-06 DEPred=-3.67D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.33D-02 DXNew= 5.0454D+00 1.5981D-01 Trust test= 1.11D+00 RLast= 5.33D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 0 1 1 0 0 0 0 0 0 0 0 1 ITU= 1 -1 1 -1 -1 1 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00110 0.00270 0.00907 0.01651 0.01844 Eigenvalues --- 0.02970 0.03425 0.04008 0.04463 0.04588 Eigenvalues --- 0.04854 0.05351 0.05640 0.07004 0.08214 Eigenvalues --- 0.08790 0.09184 0.09378 0.09853 0.11171 Eigenvalues --- 0.12148 0.15885 0.16085 0.17402 0.19470 Eigenvalues --- 0.21461 0.25996 0.29288 0.30398 0.31182 Eigenvalues --- 0.31545 0.32402 0.32746 0.33057 0.33538 Eigenvalues --- 0.34554 0.34717 0.35376 0.37048 0.39385 Eigenvalues --- 0.41177 0.65924 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-2.55817207D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37673 -0.27684 -0.22982 0.12751 0.00241 Iteration 1 RMS(Cart)= 0.00126183 RMS(Int)= 0.00001569 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00001566 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09886 -0.00008 0.00004 -0.00031 -0.00028 2.09859 R2 2.09337 0.00005 -0.00007 0.00020 0.00014 2.09351 R3 2.83607 0.00004 0.00012 0.00004 0.00016 2.83622 R4 2.90473 -0.00001 0.00000 0.00010 0.00010 2.90483 R5 2.05715 -0.00005 -0.00005 -0.00006 -0.00010 2.05705 R6 2.52639 0.00008 -0.00012 0.00029 0.00017 2.52656 R7 2.05692 0.00002 -0.00011 0.00014 0.00003 2.05695 R8 2.83637 -0.00006 -0.00011 -0.00012 -0.00023 2.83614 R9 2.09304 0.00010 0.00060 -0.00006 0.00055 2.09358 R10 2.09872 -0.00003 -0.00021 0.00004 -0.00017 2.09855 R11 2.90502 0.00003 -0.00038 0.00025 -0.00012 2.90490 R12 2.09197 0.00001 0.00002 0.00002 0.00005 2.09202 R13 2.08731 0.00009 0.00032 0.00005 0.00038 2.08769 R14 2.90010 0.00003 -0.00029 0.00012 -0.00017 2.89993 R15 2.09221 -0.00005 -0.00013 -0.00004 -0.00017 2.09204 R16 2.08706 0.00013 0.00044 0.00011 0.00054 2.08760 A1 1.84896 0.00000 0.00010 -0.00006 0.00005 1.84901 A2 1.89521 0.00000 0.00024 -0.00001 0.00023 1.89544 A3 1.91714 -0.00003 -0.00038 0.00000 -0.00039 1.91675 A4 1.92080 0.00001 0.00014 -0.00026 -0.00014 1.92066 A5 1.91462 0.00001 -0.00013 0.00007 -0.00008 1.91454 A6 1.96353 0.00000 0.00003 0.00024 0.00031 1.96384 A7 2.00614 -0.00002 -0.00007 -0.00021 -0.00030 2.00583 A8 2.15356 0.00001 0.00015 0.00014 0.00033 2.15389 A9 2.12336 0.00001 -0.00006 0.00007 -0.00001 2.12335 A10 2.12331 0.00002 0.00004 0.00015 0.00016 2.12347 A11 2.15389 -0.00001 -0.00012 -0.00009 -0.00017 2.15373 A12 2.00587 -0.00001 0.00008 -0.00005 0.00000 2.00588 A13 1.92116 -0.00004 -0.00010 -0.00045 -0.00057 1.92059 A14 1.89480 0.00001 0.00026 0.00036 0.00060 1.89540 A15 1.96390 0.00000 0.00005 -0.00022 -0.00011 1.96379 A16 1.84986 -0.00003 -0.00041 -0.00030 -0.00070 1.84916 A17 1.91435 0.00004 -0.00013 0.00030 0.00015 1.91450 A18 1.91620 0.00001 0.00030 0.00031 0.00061 1.91681 A19 1.91204 0.00000 -0.00012 -0.00001 -0.00014 1.91190 A20 1.92161 -0.00001 -0.00040 0.00018 -0.00024 1.92137 A21 1.93512 -0.00002 0.00033 -0.00019 0.00018 1.93530 A22 1.85591 0.00000 0.00009 -0.00006 0.00004 1.85594 A23 1.91293 0.00001 0.00013 0.00005 0.00017 1.91310 A24 1.92458 0.00002 -0.00006 0.00005 -0.00001 1.92457 A25 1.93491 0.00002 0.00001 0.00025 0.00031 1.93522 A26 1.91168 0.00000 0.00022 0.00001 0.00022 1.91190 A27 1.92126 0.00000 -0.00012 0.00025 0.00011 1.92137 A28 1.91260 0.00002 0.00029 0.00012 0.00039 1.91298 A29 1.92489 -0.00002 0.00003 -0.00027 -0.00025 1.92465 A30 1.85688 -0.00002 -0.00044 -0.00038 -0.00081 1.85607 D1 1.28019 0.00002 -0.00123 -0.00125 -0.00248 1.27771 D2 -1.84409 0.00000 -0.00266 -0.00112 -0.00378 -1.84787 D3 -0.73637 0.00001 -0.00158 -0.00103 -0.00260 -0.73897 D4 2.42253 -0.00001 -0.00300 -0.00090 -0.00390 2.41863 D5 -2.87717 -0.00002 -0.00152 -0.00110 -0.00261 -2.87978 D6 0.28174 -0.00004 -0.00294 -0.00097 -0.00391 0.27782 D7 -2.83019 0.00001 0.00208 0.00094 0.00302 -2.82717 D8 -0.79509 0.00000 0.00189 0.00095 0.00285 -0.79225 D9 1.33949 0.00001 0.00177 0.00101 0.00278 1.34227 D10 -0.80459 0.00000 0.00191 0.00090 0.00282 -0.80177 D11 1.23050 -0.00001 0.00172 0.00092 0.00264 1.23314 D12 -2.91810 0.00000 0.00160 0.00098 0.00258 -2.91552 D13 1.33968 0.00003 0.00201 0.00079 0.00280 1.34247 D14 -2.90841 0.00002 0.00182 0.00080 0.00262 -2.90579 D15 -0.77383 0.00003 0.00170 0.00086 0.00256 -0.77128 D16 3.12926 0.00005 0.00290 0.00031 0.00322 3.13248 D17 -0.02934 0.00004 0.00270 0.00050 0.00321 -0.02614 D18 0.00611 0.00003 0.00138 0.00045 0.00184 0.00795 D19 3.13069 0.00002 0.00118 0.00064 0.00183 3.13252 D20 2.42040 0.00002 -0.00135 0.00014 -0.00120 2.41920 D21 -1.84517 -0.00003 -0.00175 -0.00027 -0.00201 -1.84718 D22 0.27942 -0.00001 -0.00114 0.00023 -0.00090 0.27852 D23 -0.73716 0.00001 -0.00154 0.00032 -0.00121 -0.73837 D24 1.28045 -0.00004 -0.00194 -0.00009 -0.00202 1.27843 D25 -2.87814 -0.00002 -0.00133 0.00041 -0.00091 -2.87905 D26 -0.77139 -0.00003 0.00002 -0.00057 -0.00055 -0.77194 D27 1.34134 0.00001 0.00053 -0.00026 0.00027 1.34161 D28 -2.90599 -0.00002 0.00005 -0.00057 -0.00052 -2.90651 D29 -2.91619 -0.00001 0.00021 -0.00006 0.00015 -2.91603 D30 -0.80346 0.00003 0.00072 0.00025 0.00098 -0.80248 D31 1.23240 0.00000 0.00024 -0.00005 0.00018 1.23258 D32 1.34100 0.00000 0.00061 -0.00004 0.00057 1.34157 D33 -2.82946 0.00003 0.00111 0.00027 0.00139 -2.82807 D34 -0.79360 0.00001 0.00064 -0.00004 0.00059 -0.79300 D35 1.03540 0.00001 -0.00037 -0.00006 -0.00041 1.03499 D36 -1.07678 -0.00001 -0.00083 -0.00030 -0.00113 -1.07791 D37 -3.11530 0.00002 -0.00048 0.00024 -0.00023 -3.11553 D38 -1.07759 0.00002 -0.00052 0.00005 -0.00046 -1.07805 D39 3.09341 0.00000 -0.00099 -0.00019 -0.00119 3.09222 D40 1.05490 0.00003 -0.00064 0.00036 -0.00029 1.05461 D41 -3.11494 0.00001 -0.00068 0.00007 -0.00060 -3.11554 D42 1.05607 -0.00002 -0.00115 -0.00018 -0.00133 1.05474 D43 -0.98245 0.00001 -0.00080 0.00037 -0.00042 -0.98288 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.006493 0.001800 NO RMS Displacement 0.001262 0.001200 NO Predicted change in Energy=-5.587011D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261260 0.066555 -0.077422 2 1 0 -0.943182 -0.170459 0.959840 3 1 0 -0.327799 0.201223 -0.658641 4 6 0 -2.044038 1.346964 -0.057348 5 1 0 -1.449773 2.245573 0.098474 6 6 0 -3.372448 1.399975 -0.199053 7 1 0 -3.912795 2.344479 -0.171648 8 6 0 -4.228025 0.188106 -0.426686 9 1 0 -5.155740 0.259924 0.174623 10 1 0 -4.552695 0.178173 -1.488625 11 6 0 -2.067314 -1.107250 -0.656519 12 1 0 -2.103854 -1.022869 -1.759744 13 1 0 -1.558983 -2.062674 -0.434587 14 6 0 -3.494783 -1.121206 -0.093434 15 1 0 -3.459616 -1.256798 1.004728 16 1 0 -4.056404 -1.983449 -0.495316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110523 0.000000 3 H 1.107836 1.770968 0.000000 4 C 1.500864 2.132869 2.149361 0.000000 5 H 2.194219 2.614536 2.451819 1.088545 0.000000 6 C 2.499983 3.116188 3.304257 1.336998 2.121376 7 H 3.496921 4.052626 4.205104 2.121403 2.479763 8 C 2.989724 3.583464 3.907139 2.499832 3.496805 9 H 3.907415 4.306674 4.899672 3.304264 4.205092 10 H 3.582945 4.375512 4.305711 3.115764 4.052302 11 C 1.537171 2.180337 2.176700 2.526404 3.491819 12 H 2.174170 3.077320 2.421817 2.918534 3.816217 13 H 2.179408 2.429839 2.586744 3.464566 4.342473 14 C 2.529754 2.919585 3.478227 2.863185 3.943868 15 H 2.784794 2.741275 3.834175 3.148245 4.138523 16 H 3.491415 3.885430 4.324577 3.915749 5.003174 6 7 8 9 10 6 C 0.000000 7 H 1.088492 0.000000 8 C 1.500818 2.194165 0.000000 9 H 2.149298 2.451569 1.107875 0.000000 10 H 2.132787 2.614725 1.110506 1.771085 0.000000 11 C 2.863360 3.944025 2.529712 3.478266 2.919217 12 H 3.148850 4.139245 2.784889 3.834233 2.740954 13 H 3.915874 5.003255 3.491398 4.324611 3.885190 14 C 2.526356 3.491679 1.537205 2.176730 2.180395 15 H 2.918070 3.815551 2.174201 2.422056 3.077462 16 H 3.464553 4.342390 2.179408 2.586519 2.430140 11 12 13 14 15 11 C 0.000000 12 H 1.107050 0.000000 13 H 1.104757 1.770344 0.000000 14 C 1.534577 2.172773 2.179465 0.000000 15 H 2.172697 3.087898 2.516638 1.107060 0.000000 16 H 2.179493 2.516733 2.499415 1.104713 1.770398 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490472 0.055270 0.114247 2 1 0 1.858449 -0.068613 1.154683 3 1 0 2.394344 0.159649 -0.517752 4 6 0 0.666146 1.307521 0.043919 5 1 0 1.235421 2.234423 0.085262 6 6 0 -0.667971 1.306694 -0.043800 7 1 0 -1.238505 2.232775 -0.084781 8 6 0 -1.490482 0.053330 -0.114570 9 1 0 -2.394807 0.156491 0.517048 10 1 0 -1.857664 -0.071051 -1.155209 11 6 0 0.701788 -1.193453 -0.311857 12 1 0 0.617445 -1.219515 -1.415381 13 1 0 1.250891 -2.106735 -0.020496 14 6 0 -0.700232 -1.194266 0.312053 15 1 0 -0.615728 -1.219683 1.415590 16 1 0 -1.248178 -2.108314 0.021083 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7108838 4.5414287 2.5446344 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4404842341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\TS_finalopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000056 -0.000051 -0.001438 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.618505476123E-02 A.U. after 9 cycles NFock= 8 Conv=0.38D-08 -V/T= 0.9997 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 -0.000029594 0.000002180 0.000019690 2 1 -0.000002298 0.000006433 -0.000013419 3 1 0.000010579 0.000012955 -0.000007696 4 6 -0.000021371 0.000009038 -0.000012060 5 1 -0.000009167 -0.000020124 0.000006888 6 6 0.000064289 -0.000018914 0.000015708 7 1 0.000003809 0.000004559 -0.000010787 8 6 -0.000001103 -0.000026004 0.000008372 9 1 -0.000001951 0.000003843 -0.000008491 10 1 -0.000007278 -0.000005563 0.000011875 11 6 0.000025022 -0.000006663 -0.000001804 12 1 -0.000003190 0.000008452 0.000005140 13 1 -0.000000125 0.000000635 -0.000005741 14 6 -0.000014826 0.000037673 -0.000001922 15 1 -0.000007850 0.000005606 -0.000007265 16 1 -0.000004946 -0.000014105 0.000001513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064289 RMS 0.000015703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050866 RMS 0.000009424 Search for a local minimum. Step number 38 out of a maximum of 99 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 33 34 35 36 37 38 DE= -7.50D-07 DEPred=-5.59D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 1.37D-02 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 0 0 1 1 0 0 0 0 0 0 0 0 ITU= 1 1 -1 1 -1 -1 1 1 -1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00109 0.00269 0.00760 0.01665 0.01814 Eigenvalues --- 0.02989 0.03394 0.04018 0.04515 0.04640 Eigenvalues --- 0.04875 0.05337 0.05610 0.06899 0.08219 Eigenvalues --- 0.08760 0.09176 0.09387 0.09849 0.11086 Eigenvalues --- 0.12152 0.15861 0.16109 0.17439 0.19475 Eigenvalues --- 0.21542 0.25684 0.29367 0.30457 0.31143 Eigenvalues --- 0.31738 0.32235 0.32782 0.32935 0.33192 Eigenvalues --- 0.34618 0.35005 0.35386 0.37093 0.39410 Eigenvalues --- 0.41242 0.66682 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-1.48322985D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00159 0.04008 -0.05152 -0.00660 0.01644 Iteration 1 RMS(Cart)= 0.00023803 RMS(Int)= 0.00000288 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09859 -0.00001 -0.00004 -0.00002 -0.00006 2.09853 R2 2.09351 0.00001 0.00002 0.00003 0.00004 2.09355 R3 2.83622 -0.00003 0.00000 -0.00006 -0.00007 2.83615 R4 2.90483 0.00000 0.00007 -0.00007 0.00000 2.90483 R5 2.05705 -0.00002 -0.00003 -0.00003 -0.00006 2.05699 R6 2.52656 -0.00005 -0.00001 -0.00006 -0.00008 2.52648 R7 2.05695 0.00000 0.00000 0.00001 0.00001 2.05696 R8 2.83614 0.00001 -0.00001 0.00005 0.00004 2.83617 R9 2.09358 0.00000 0.00009 -0.00005 0.00004 2.09362 R10 2.09855 -0.00001 -0.00004 0.00000 -0.00005 2.09851 R11 2.90490 -0.00003 -0.00005 -0.00003 -0.00008 2.90481 R12 2.09202 0.00000 0.00000 0.00000 -0.00001 2.09201 R13 2.08769 0.00000 0.00004 -0.00006 -0.00001 2.08768 R14 2.89993 0.00002 0.00001 0.00004 0.00005 2.89998 R15 2.09204 -0.00001 -0.00004 0.00001 -0.00004 2.09200 R16 2.08760 0.00001 0.00006 0.00000 0.00006 2.08767 A1 1.84901 0.00000 0.00002 0.00000 0.00002 1.84903 A2 1.89544 0.00000 0.00003 0.00004 0.00006 1.89550 A3 1.91675 0.00000 -0.00002 0.00008 0.00006 1.91681 A4 1.92066 -0.00001 0.00005 -0.00014 -0.00009 1.92057 A5 1.91454 0.00001 0.00005 0.00000 0.00004 1.91458 A6 1.96384 0.00000 -0.00012 0.00003 -0.00008 1.96376 A7 2.00583 0.00000 0.00001 -0.00002 -0.00001 2.00582 A8 2.15389 0.00000 -0.00002 0.00000 -0.00001 2.15388 A9 2.12335 0.00000 0.00002 0.00002 0.00003 2.12337 A10 2.12347 -0.00001 -0.00001 -0.00005 -0.00006 2.12341 A11 2.15373 0.00002 0.00003 0.00004 0.00008 2.15381 A12 2.00588 0.00000 -0.00003 0.00001 -0.00002 2.00585 A13 1.92059 0.00000 -0.00005 0.00001 -0.00004 1.92055 A14 1.89540 0.00001 0.00006 0.00005 0.00011 1.89551 A15 1.96379 -0.00001 0.00003 -0.00009 -0.00006 1.96374 A16 1.84916 -0.00001 -0.00005 -0.00007 -0.00012 1.84904 A17 1.91450 0.00001 -0.00004 0.00011 0.00007 1.91457 A18 1.91681 0.00000 0.00004 -0.00002 0.00003 1.91683 A19 1.91190 0.00000 -0.00004 -0.00004 -0.00008 1.91182 A20 1.92137 0.00000 0.00003 0.00003 0.00006 1.92142 A21 1.93530 -0.00001 -0.00007 0.00000 -0.00006 1.93524 A22 1.85594 0.00000 0.00004 0.00001 0.00006 1.85600 A23 1.91310 0.00000 -0.00001 -0.00004 -0.00006 1.91304 A24 1.92457 0.00001 0.00005 0.00005 0.00009 1.92466 A25 1.93522 0.00000 -0.00004 0.00000 -0.00003 1.93519 A26 1.91190 0.00000 -0.00001 -0.00004 -0.00005 1.91184 A27 1.92137 0.00000 0.00001 0.00007 0.00008 1.92145 A28 1.91298 0.00000 0.00007 -0.00001 0.00005 1.91304 A29 1.92465 0.00000 0.00002 0.00000 0.00002 1.92467 A30 1.85607 0.00000 -0.00005 -0.00002 -0.00006 1.85600 D1 1.27771 0.00000 0.00030 -0.00040 -0.00009 1.27762 D2 -1.84787 0.00000 0.00026 -0.00038 -0.00013 -1.84800 D3 -0.73897 0.00000 0.00023 -0.00034 -0.00010 -0.73907 D4 2.41863 0.00000 0.00019 -0.00032 -0.00014 2.41850 D5 -2.87978 0.00000 0.00022 -0.00025 -0.00003 -2.87981 D6 0.27782 0.00000 0.00018 -0.00024 -0.00006 0.27776 D7 -2.82717 0.00000 -0.00049 0.00016 -0.00034 -2.82750 D8 -0.79225 0.00000 -0.00045 0.00017 -0.00028 -0.79253 D9 1.34227 0.00000 -0.00041 0.00024 -0.00017 1.34210 D10 -0.80177 0.00000 -0.00045 0.00019 -0.00026 -0.80203 D11 1.23314 0.00000 -0.00041 0.00020 -0.00020 1.23294 D12 -2.91552 0.00001 -0.00037 0.00028 -0.00009 -2.91562 D13 1.34247 0.00000 -0.00044 0.00004 -0.00040 1.34207 D14 -2.90579 0.00000 -0.00039 0.00004 -0.00035 -2.90614 D15 -0.77128 0.00000 -0.00036 0.00012 -0.00024 -0.77151 D16 3.13248 0.00001 0.00040 0.00009 0.00048 3.13297 D17 -0.02614 0.00001 0.00023 0.00019 0.00043 -0.02571 D18 0.00795 0.00001 0.00035 0.00010 0.00045 0.00840 D19 3.13252 0.00001 0.00018 0.00021 0.00039 3.13291 D20 2.41920 0.00000 -0.00049 0.00008 -0.00041 2.41879 D21 -1.84718 0.00000 -0.00055 0.00004 -0.00051 -1.84769 D22 0.27852 0.00000 -0.00043 -0.00001 -0.00043 0.27809 D23 -0.73837 0.00000 -0.00065 0.00018 -0.00047 -0.73884 D24 1.27843 0.00000 -0.00070 0.00014 -0.00056 1.27787 D25 -2.87905 0.00000 -0.00058 0.00009 -0.00049 -2.87954 D26 -0.77194 0.00000 0.00022 -0.00010 0.00012 -0.77182 D27 1.34161 0.00000 0.00027 -0.00014 0.00013 1.34175 D28 -2.90651 0.00000 0.00021 -0.00014 0.00007 -2.90644 D29 -2.91603 0.00000 0.00028 -0.00013 0.00016 -2.91588 D30 -0.80248 0.00000 0.00034 -0.00017 0.00017 -0.80231 D31 1.23258 0.00000 0.00028 -0.00018 0.00010 1.23268 D32 1.34157 0.00000 0.00035 -0.00010 0.00025 1.34181 D33 -2.82807 0.00001 0.00040 -0.00014 0.00026 -2.82781 D34 -0.79300 0.00000 0.00034 -0.00015 0.00019 -0.79281 D35 1.03499 0.00000 0.00017 0.00006 0.00024 1.03523 D36 -1.07791 0.00000 0.00016 0.00012 0.00029 -1.07763 D37 -3.11553 0.00000 0.00017 0.00015 0.00032 -3.11521 D38 -1.07805 0.00000 0.00027 0.00015 0.00042 -1.07763 D39 3.09222 0.00001 0.00026 0.00021 0.00047 3.09269 D40 1.05461 0.00001 0.00027 0.00023 0.00051 1.05511 D41 -3.11554 0.00000 0.00019 0.00013 0.00033 -3.11521 D42 1.05474 0.00000 0.00019 0.00019 0.00038 1.05512 D43 -0.98288 0.00000 0.00020 0.00022 0.00042 -0.98246 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001263 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-2.686015D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1105 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1078 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5009 -DE/DX = 0.0 ! ! R4 R(1,11) 1.5372 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0885 -DE/DX = 0.0 ! ! R6 R(4,6) 1.337 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0885 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5008 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1079 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1105 -DE/DX = 0.0 ! ! R11 R(8,14) 1.5372 -DE/DX = 0.0 ! ! R12 R(11,12) 1.107 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1048 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5346 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1071 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1047 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.9404 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6005 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.8217 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0458 -DE/DX = 0.0 ! ! A5 A(3,1,11) 109.695 -DE/DX = 0.0 ! ! A6 A(4,1,11) 112.5197 -DE/DX = 0.0 ! ! A7 A(1,4,5) 114.9258 -DE/DX = 0.0 ! ! A8 A(1,4,6) 123.4088 -DE/DX = 0.0 ! ! A9 A(5,4,6) 121.6589 -DE/DX = 0.0 ! ! A10 A(4,6,7) 121.6659 -DE/DX = 0.0 ! ! A11 A(4,6,8) 123.3994 -DE/DX = 0.0 ! ! A12 A(7,6,8) 114.9282 -DE/DX = 0.0 ! ! A13 A(6,8,9) 110.0417 -DE/DX = 0.0 ! ! A14 A(6,8,10) 108.5982 -DE/DX = 0.0 ! ! A15 A(6,8,14) 112.5171 -DE/DX = 0.0 ! ! A16 A(9,8,10) 105.9491 -DE/DX = 0.0 ! ! A17 A(9,8,14) 109.6928 -DE/DX = 0.0 ! ! A18 A(10,8,14) 109.8249 -DE/DX = 0.0 ! ! A19 A(1,11,12) 109.544 -DE/DX = 0.0 ! ! A20 A(1,11,13) 110.0861 -DE/DX = 0.0 ! ! A21 A(1,11,14) 110.8845 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.3378 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.6124 -DE/DX = 0.0 ! ! A24 A(13,11,14) 110.2695 -DE/DX = 0.0 ! ! A25 A(8,14,11) 110.8799 -DE/DX = 0.0 ! ! A26 A(8,14,15) 109.5435 -DE/DX = 0.0 ! ! A27 A(8,14,16) 110.0864 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.6058 -DE/DX = 0.0 ! ! A29 A(11,14,16) 110.2743 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.3448 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 73.2075 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -105.875 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -42.3399 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 138.5775 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) -164.9993 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) 15.9182 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -161.9846 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -45.3925 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) 76.9064 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) -45.9382 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) 70.654 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) -167.0472 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) 76.9181 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) -166.4897 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) -44.1908 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 179.478 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -1.4975 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.4555 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 179.48 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 138.6099 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -105.8359 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) 15.9581 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -42.3057 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 73.2486 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) -164.9575 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) -44.2287 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) 76.8688 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) -166.5307 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -167.0765 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) -45.979 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 70.6215 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 76.8661 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) -162.0364 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -45.4358 -DE/DX = 0.0 ! ! D35 D(1,11,14,8) 59.3008 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) -61.76 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) -178.5067 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) -61.7679 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 177.1714 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 60.4246 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -178.5072 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 60.4321 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -56.3147 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261260 0.066555 -0.077422 2 1 0 -0.943182 -0.170459 0.959840 3 1 0 -0.327799 0.201223 -0.658641 4 6 0 -2.044038 1.346964 -0.057348 5 1 0 -1.449773 2.245573 0.098474 6 6 0 -3.372448 1.399975 -0.199053 7 1 0 -3.912795 2.344479 -0.171648 8 6 0 -4.228025 0.188106 -0.426686 9 1 0 -5.155740 0.259924 0.174623 10 1 0 -4.552695 0.178173 -1.488625 11 6 0 -2.067314 -1.107250 -0.656519 12 1 0 -2.103854 -1.022869 -1.759744 13 1 0 -1.558983 -2.062674 -0.434587 14 6 0 -3.494783 -1.121206 -0.093434 15 1 0 -3.459616 -1.256798 1.004728 16 1 0 -4.056404 -1.983449 -0.495316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110523 0.000000 3 H 1.107836 1.770968 0.000000 4 C 1.500864 2.132869 2.149361 0.000000 5 H 2.194219 2.614536 2.451819 1.088545 0.000000 6 C 2.499983 3.116188 3.304257 1.336998 2.121376 7 H 3.496921 4.052626 4.205104 2.121403 2.479763 8 C 2.989724 3.583464 3.907139 2.499832 3.496805 9 H 3.907415 4.306674 4.899672 3.304264 4.205092 10 H 3.582945 4.375512 4.305711 3.115764 4.052302 11 C 1.537171 2.180337 2.176700 2.526404 3.491819 12 H 2.174170 3.077320 2.421817 2.918534 3.816217 13 H 2.179408 2.429839 2.586744 3.464566 4.342473 14 C 2.529754 2.919585 3.478227 2.863185 3.943868 15 H 2.784794 2.741275 3.834175 3.148245 4.138523 16 H 3.491415 3.885430 4.324577 3.915749 5.003174 6 7 8 9 10 6 C 0.000000 7 H 1.088492 0.000000 8 C 1.500818 2.194165 0.000000 9 H 2.149298 2.451569 1.107875 0.000000 10 H 2.132787 2.614725 1.110506 1.771085 0.000000 11 C 2.863360 3.944025 2.529712 3.478266 2.919217 12 H 3.148850 4.139245 2.784889 3.834233 2.740954 13 H 3.915874 5.003255 3.491398 4.324611 3.885190 14 C 2.526356 3.491679 1.537205 2.176730 2.180395 15 H 2.918070 3.815551 2.174201 2.422056 3.077462 16 H 3.464553 4.342390 2.179408 2.586519 2.430140 11 12 13 14 15 11 C 0.000000 12 H 1.107050 0.000000 13 H 1.104757 1.770344 0.000000 14 C 1.534577 2.172773 2.179465 0.000000 15 H 2.172697 3.087898 2.516638 1.107060 0.000000 16 H 2.179493 2.516733 2.499415 1.104713 1.770398 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490472 0.055270 0.114247 2 1 0 1.858449 -0.068613 1.154683 3 1 0 2.394344 0.159649 -0.517752 4 6 0 0.666146 1.307521 0.043919 5 1 0 1.235421 2.234423 0.085262 6 6 0 -0.667971 1.306694 -0.043800 7 1 0 -1.238505 2.232775 -0.084781 8 6 0 -1.490482 0.053330 -0.114570 9 1 0 -2.394807 0.156491 0.517048 10 1 0 -1.857664 -0.071051 -1.155209 11 6 0 0.701788 -1.193453 -0.311857 12 1 0 0.617445 -1.219515 -1.415381 13 1 0 1.250891 -2.106735 -0.020496 14 6 0 -0.700232 -1.194266 0.312053 15 1 0 -0.615728 -1.219683 1.415590 16 1 0 -1.248178 -2.108314 0.021083 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7108838 4.5414287 2.5446344 ********************************************************************** 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) Virtual (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 -- -1.07417 -0.94992 -0.94373 -0.78955 -0.76555 Alpha occ. eigenvalues -- -0.64367 -0.61393 -0.55265 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47827 -0.47265 -0.41843 -0.41193 Alpha occ. eigenvalues -- -0.40129 -0.34559 Alpha virt. eigenvalues -- 0.05573 0.15170 0.15377 0.16946 0.17364 Alpha virt. eigenvalues -- 0.18256 0.20904 0.21340 0.21870 0.22411 Alpha virt. eigenvalues -- 0.22836 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24681 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256184 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.860941 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867468 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156629 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867975 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156661 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867966 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.256192 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867472 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860929 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245277 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867564 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877965 0.000000 0.000000 0.000000 14 C 0.000000 4.245260 0.000000 0.000000 15 H 0.000000 0.000000 0.867555 0.000000 16 H 0.000000 0.000000 0.000000 0.877964 Mulliken charges: 1 1 C -0.256184 2 H 0.139059 3 H 0.132532 4 C -0.156629 5 H 0.132025 6 C -0.156661 7 H 0.132034 8 C -0.256192 9 H 0.132528 10 H 0.139071 11 C -0.245277 12 H 0.132436 13 H 0.122035 14 C -0.245260 15 H 0.132445 16 H 0.122036 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015407 4 C -0.024604 6 C -0.024627 8 C 0.015408 11 C 0.009194 14 C 0.009222 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= -0.3721 Z= 0.0001 Tot= 0.3721 N-N= 1.464404842341D+02 E-N=-2.509560792898D+02 KE=-2.116765502369D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RPM6|ZDO|C6H10|YTS15|14-Nov-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.2612603347,0.0665545769,-0.0774218384|H,-0.9431819 749,-0.1704587799,0.9598404157|H,-0.327798975,0.2012234514,-0.65864115 38|C,-2.0440379911,1.3469643095,-0.0573479863|H,-1.4497725046,2.245573 3116,0.0984740932|C,-3.3724476284,1.3999752726,-0.1990530588|H,-3.9127 94721,2.3444794249,-0.1716479893|C,-4.2280245416,0.1881063682,-0.42668 62566|H,-5.1557400551,0.2599238468,0.1746231298|H,-4.5526945885,0.1781 729086,-1.4886250476|C,-2.0673142394,-1.1072502204,-0.6565193457|H,-2. 103853783,-1.0228688834,-1.7597435857|H,-1.5589827512,-2.0626735025,-0 .4345871526|C,-3.4947829251,-1.1212058467,-0.0934339528|H,-3.459615915 4,-1.2567983136,1.0047279133|H,-4.056403691,-1.983449354,-0.4953157342 ||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0061851|RMSD=3.774e-009|RMS F=1.570e-005|Dipole=-0.0041421,-0.1456084,-0.0144151|PG=C01 [X(C6H10)] ||@ I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 1 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 14:55:59 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\TS_finalopt_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2612603347,0.0665545769,-0.0774218384 H,0,-0.9431819749,-0.1704587799,0.9598404157 H,0,-0.327798975,0.2012234514,-0.6586411538 C,0,-2.0440379911,1.3469643095,-0.0573479863 H,0,-1.4497725046,2.2455733116,0.0984740932 C,0,-3.3724476284,1.3999752726,-0.1990530588 H,0,-3.912794721,2.3444794249,-0.1716479893 C,0,-4.2280245416,0.1881063682,-0.4266862566 H,0,-5.1557400551,0.2599238468,0.1746231298 H,0,-4.5526945885,0.1781729086,-1.4886250476 C,0,-2.0673142394,-1.1072502204,-0.6565193457 H,0,-2.103853783,-1.0228688834,-1.7597435857 H,0,-1.5589827512,-2.0626735025,-0.4345871526 C,0,-3.4947829251,-1.1212058467,-0.0934339528 H,0,-3.4596159154,-1.2567983136,1.0047279133 H,0,-4.056403691,-1.983449354,-0.4953157342 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1105 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1078 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5009 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.5372 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0885 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.337 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0885 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.5008 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.1079 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.1105 calculate D2E/DX2 analytically ! ! R11 R(8,14) 1.5372 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.107 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1048 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.5346 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1071 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1047 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.9404 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6005 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 109.8217 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.0458 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 109.695 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 112.5197 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 114.9258 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 123.4088 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 121.6589 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 121.6659 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 123.3994 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 114.9282 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 110.0417 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 108.5982 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 112.5171 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 105.9491 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 109.6928 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 109.8249 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 109.544 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 110.0861 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 110.8845 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 106.3378 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 109.6124 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 110.2695 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 110.8799 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 109.5435 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 110.0864 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 109.6058 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 110.2743 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 106.3448 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 73.2075 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -105.875 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -42.3399 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 138.5775 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,5) -164.9993 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,6) 15.9182 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) -161.9846 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) -45.3925 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) 76.9064 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) -45.9382 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) 70.654 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) -167.0472 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) 76.9181 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) -166.4897 calculate D2E/DX2 analytically ! ! D15 D(4,1,11,14) -44.1908 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 179.478 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -1.4975 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.4555 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 179.48 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) 138.6099 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) -105.8359 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) 15.9581 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -42.3057 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 73.2486 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) -164.9575 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) -44.2287 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) 76.8688 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) -166.5307 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) -167.0765 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) -45.979 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 70.6215 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) 76.8661 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) -162.0364 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) -45.4358 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,8) 59.3008 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,15) -61.76 calculate D2E/DX2 analytically ! ! D37 D(1,11,14,16) -178.5067 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) -61.7679 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 177.1714 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 60.4246 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) -178.5072 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 60.4321 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -56.3147 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.261260 0.066555 -0.077422 2 1 0 -0.943182 -0.170459 0.959840 3 1 0 -0.327799 0.201223 -0.658641 4 6 0 -2.044038 1.346964 -0.057348 5 1 0 -1.449773 2.245573 0.098474 6 6 0 -3.372448 1.399975 -0.199053 7 1 0 -3.912795 2.344479 -0.171648 8 6 0 -4.228025 0.188106 -0.426686 9 1 0 -5.155740 0.259924 0.174623 10 1 0 -4.552695 0.178173 -1.488625 11 6 0 -2.067314 -1.107250 -0.656519 12 1 0 -2.103854 -1.022869 -1.759744 13 1 0 -1.558983 -2.062674 -0.434587 14 6 0 -3.494783 -1.121206 -0.093434 15 1 0 -3.459616 -1.256798 1.004728 16 1 0 -4.056404 -1.983449 -0.495316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110523 0.000000 3 H 1.107836 1.770968 0.000000 4 C 1.500864 2.132869 2.149361 0.000000 5 H 2.194219 2.614536 2.451819 1.088545 0.000000 6 C 2.499983 3.116188 3.304257 1.336998 2.121376 7 H 3.496921 4.052626 4.205104 2.121403 2.479763 8 C 2.989724 3.583464 3.907139 2.499832 3.496805 9 H 3.907415 4.306674 4.899672 3.304264 4.205092 10 H 3.582945 4.375512 4.305711 3.115764 4.052302 11 C 1.537171 2.180337 2.176700 2.526404 3.491819 12 H 2.174170 3.077320 2.421817 2.918534 3.816217 13 H 2.179408 2.429839 2.586744 3.464566 4.342473 14 C 2.529754 2.919585 3.478227 2.863185 3.943868 15 H 2.784794 2.741275 3.834175 3.148245 4.138523 16 H 3.491415 3.885430 4.324577 3.915749 5.003174 6 7 8 9 10 6 C 0.000000 7 H 1.088492 0.000000 8 C 1.500818 2.194165 0.000000 9 H 2.149298 2.451569 1.107875 0.000000 10 H 2.132787 2.614725 1.110506 1.771085 0.000000 11 C 2.863360 3.944025 2.529712 3.478266 2.919217 12 H 3.148850 4.139245 2.784889 3.834233 2.740954 13 H 3.915874 5.003255 3.491398 4.324611 3.885190 14 C 2.526356 3.491679 1.537205 2.176730 2.180395 15 H 2.918070 3.815551 2.174201 2.422056 3.077462 16 H 3.464553 4.342390 2.179408 2.586519 2.430140 11 12 13 14 15 11 C 0.000000 12 H 1.107050 0.000000 13 H 1.104757 1.770344 0.000000 14 C 1.534577 2.172773 2.179465 0.000000 15 H 2.172697 3.087898 2.516638 1.107060 0.000000 16 H 2.179493 2.516733 2.499415 1.104713 1.770398 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.490472 0.055270 0.114247 2 1 0 1.858449 -0.068613 1.154683 3 1 0 2.394344 0.159649 -0.517752 4 6 0 0.666146 1.307521 0.043919 5 1 0 1.235421 2.234423 0.085262 6 6 0 -0.667971 1.306694 -0.043800 7 1 0 -1.238505 2.232775 -0.084781 8 6 0 -1.490482 0.053330 -0.114570 9 1 0 -2.394807 0.156491 0.517048 10 1 0 -1.857664 -0.071051 -1.155209 11 6 0 0.701788 -1.193453 -0.311857 12 1 0 0.617445 -1.219515 -1.415381 13 1 0 1.250891 -2.106735 -0.020496 14 6 0 -0.700232 -1.194266 0.312053 15 1 0 -0.615728 -1.219683 1.415590 16 1 0 -1.248178 -2.108314 0.021083 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7108838 4.5414287 2.5446344 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4404842341 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\Exercise\TS_finalopt_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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(RPM6) = -0.618505476021E-02 A.U. after 2 cycles NFock= 1 Conv=0.54D-09 -V/T= 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.42D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.00D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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) Virtual (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 -- -1.07417 -0.94992 -0.94373 -0.78955 -0.76555 Alpha occ. eigenvalues -- -0.64367 -0.61393 -0.55265 -0.52877 -0.50813 Alpha occ. eigenvalues -- -0.48657 -0.47827 -0.47265 -0.41843 -0.41193 Alpha occ. eigenvalues -- -0.40129 -0.34559 Alpha virt. eigenvalues -- 0.05573 0.15170 0.15377 0.16946 0.17364 Alpha virt. eigenvalues -- 0.18256 0.20904 0.21340 0.21870 0.22411 Alpha virt. eigenvalues -- 0.22836 0.23395 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24413 0.24681 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256185 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.860941 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867468 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156629 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867975 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156661 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867966 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.256192 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867472 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860929 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245277 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867564 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877965 0.000000 0.000000 0.000000 14 C 0.000000 4.245260 0.000000 0.000000 15 H 0.000000 0.000000 0.867555 0.000000 16 H 0.000000 0.000000 0.000000 0.877964 Mulliken charges: 1 1 C -0.256185 2 H 0.139059 3 H 0.132532 4 C -0.156629 5 H 0.132025 6 C -0.156661 7 H 0.132034 8 C -0.256192 9 H 0.132528 10 H 0.139071 11 C -0.245277 12 H 0.132436 13 H 0.122035 14 C -0.245260 15 H 0.132445 16 H 0.122036 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015407 4 C -0.024604 6 C -0.024627 8 C 0.015408 11 C 0.009194 14 C 0.009222 APT charges: 1 1 C -0.292128 2 H 0.132865 3 H 0.134523 4 C -0.129092 5 H 0.139653 6 C -0.129162 7 H 0.139679 8 C -0.292110 9 H 0.134508 10 H 0.132869 11 C -0.217295 12 H 0.117538 13 H 0.113928 14 C -0.217280 15 H 0.117541 16 H 0.113935 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.024740 4 C 0.010561 6 C 0.010517 8 C -0.024733 11 C 0.014170 14 C 0.014196 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= -0.3721 Z= 0.0001 Tot= 0.3721 N-N= 1.464404842341D+02 E-N=-2.509560792908D+02 KE=-2.116765502334D+01 Exact polarizability: 59.568 0.011 39.691 2.192 0.002 28.854 Approx polarizability: 42.263 0.009 26.400 1.781 0.002 20.192 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.5180 -0.0369 -0.0130 0.2678 2.3259 4.1554 Low frequencies --- 119.3800 243.5374 343.4070 Diagonal vibrational polarizability: 3.6258728 1.9674506 6.5523196 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 119.3800 243.5374 343.4070 Red. masses -- 1.7421 1.7370 1.8427 Frc consts -- 0.0146 0.0607 0.1280 IR Inten -- 0.8571 0.2424 0.0136 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.14 -0.01 -0.04 0.05 0.05 0.01 -0.04 2 1 -0.30 -0.02 0.24 -0.12 -0.15 0.08 0.35 -0.07 -0.16 3 1 0.15 -0.05 0.38 0.05 -0.01 0.16 -0.13 0.12 -0.29 4 6 0.02 0.00 -0.09 0.00 -0.02 0.06 -0.01 -0.02 0.18 5 1 0.03 0.00 -0.26 0.00 -0.03 0.13 -0.05 -0.01 0.43 6 6 0.02 0.00 -0.09 0.00 -0.02 -0.06 0.01 -0.02 -0.18 7 1 0.03 0.00 -0.26 0.00 -0.03 -0.13 0.05 -0.01 -0.43 8 6 -0.02 0.01 0.14 0.01 -0.04 -0.05 -0.05 0.01 0.04 9 1 0.15 0.05 0.38 -0.05 -0.01 -0.16 0.13 0.12 0.29 10 1 -0.30 0.02 0.24 0.12 -0.15 -0.08 -0.35 -0.07 0.16 11 6 0.01 0.04 -0.06 -0.06 0.05 -0.13 0.01 0.01 0.02 12 1 0.02 0.21 -0.06 -0.25 0.32 -0.12 0.01 -0.03 0.02 13 1 0.01 0.00 -0.19 -0.04 -0.03 -0.44 -0.01 0.01 0.05 14 6 0.01 -0.04 -0.06 0.06 0.05 0.13 -0.01 0.01 -0.02 15 1 0.02 -0.21 -0.06 0.25 0.32 0.12 -0.01 -0.03 -0.02 16 1 0.01 0.00 -0.19 0.04 -0.03 0.44 0.01 0.01 -0.05 4 5 6 A A A Frequencies -- 469.4759 480.1029 672.1869 Red. masses -- 2.7742 4.2415 1.7008 Frc consts -- 0.3603 0.5760 0.4528 IR Inten -- 7.2721 0.2500 43.4859 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.09 -0.01 0.27 0.00 0.04 -0.05 0.05 -0.04 2 1 0.20 0.09 -0.08 0.32 0.07 0.03 -0.34 0.01 0.08 3 1 -0.04 -0.04 -0.17 0.24 -0.02 0.01 0.11 -0.07 0.20 4 6 0.11 0.10 -0.01 0.01 -0.19 -0.08 0.09 0.12 0.00 5 1 0.03 0.14 -0.05 -0.12 -0.09 -0.24 0.01 0.14 0.31 6 6 0.11 -0.10 -0.01 -0.01 -0.19 0.08 0.09 -0.12 0.00 7 1 0.03 -0.14 -0.05 0.12 -0.09 0.25 0.01 -0.14 0.31 8 6 0.05 -0.09 -0.01 -0.27 0.00 -0.04 -0.05 -0.05 -0.04 9 1 -0.04 0.04 -0.17 -0.24 -0.02 -0.01 0.11 0.07 0.20 10 1 0.20 -0.09 -0.08 -0.32 0.07 -0.03 -0.34 -0.01 0.08 11 6 -0.14 0.16 0.06 0.04 0.17 0.05 -0.03 -0.01 -0.03 12 1 -0.31 0.38 0.05 0.07 0.29 0.04 0.10 -0.28 -0.01 13 1 -0.05 0.13 -0.22 -0.13 0.04 -0.01 0.00 0.09 0.27 14 6 -0.14 -0.16 0.06 -0.04 0.17 -0.05 -0.03 0.01 -0.03 15 1 -0.31 -0.38 0.05 -0.07 0.29 -0.04 0.10 0.28 -0.01 16 1 -0.05 -0.13 -0.22 0.13 0.04 0.01 0.00 -0.09 0.27 7 8 9 A A A Frequencies -- 764.0501 806.1839 918.4931 Red. masses -- 1.3111 1.3468 2.3142 Frc consts -- 0.4509 0.5157 1.1503 IR Inten -- 31.2937 6.5350 18.5195 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.04 -0.01 0.09 0.12 0.02 -0.01 2 1 -0.13 0.11 0.05 0.33 0.10 -0.06 -0.01 -0.06 0.03 3 1 0.13 -0.08 0.11 -0.25 -0.03 -0.27 0.23 0.03 0.17 4 6 -0.03 -0.05 -0.07 0.00 0.03 -0.02 -0.05 -0.12 0.01 5 1 -0.05 -0.07 0.57 0.05 0.01 -0.24 -0.02 -0.12 -0.04 6 6 -0.03 0.05 -0.07 0.00 0.03 0.02 -0.05 0.12 0.01 7 1 -0.05 0.07 0.57 -0.05 0.01 0.24 -0.02 0.12 -0.04 8 6 0.03 0.02 -0.03 0.04 -0.01 -0.09 0.12 -0.02 -0.01 9 1 0.13 0.08 0.11 0.25 -0.02 0.27 0.23 -0.03 0.17 10 1 -0.13 -0.11 0.05 -0.33 0.10 0.06 -0.01 0.07 0.03 11 6 0.01 0.01 0.05 -0.01 -0.04 0.06 -0.09 0.13 -0.04 12 1 -0.15 0.16 0.04 -0.05 0.29 0.03 0.17 -0.21 -0.02 13 1 0.03 -0.04 -0.17 0.01 -0.11 -0.25 -0.10 0.24 0.44 14 6 0.01 -0.01 0.05 0.01 -0.04 -0.05 -0.09 -0.13 -0.04 15 1 -0.15 -0.16 0.04 0.05 0.29 -0.03 0.17 0.21 -0.02 16 1 0.03 0.04 -0.17 -0.01 -0.11 0.25 -0.10 -0.24 0.44 10 11 12 A A A Frequencies -- 929.2180 942.4744 960.7266 Red. masses -- 1.6659 1.5034 1.9406 Frc consts -- 0.8475 0.7868 1.0553 IR Inten -- 5.9425 4.4302 0.6109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.03 0.03 -0.03 0.00 0.11 0.09 0.04 -0.01 2 1 0.05 -0.20 -0.04 0.32 0.10 -0.03 -0.02 -0.12 0.01 3 1 -0.15 0.03 -0.09 -0.22 -0.03 -0.22 0.15 0.23 0.14 4 6 -0.01 -0.05 0.06 0.02 0.01 -0.08 0.00 0.05 0.11 5 1 0.05 -0.06 -0.48 0.00 0.00 0.34 -0.01 0.09 -0.54 6 6 0.01 -0.05 -0.06 0.02 -0.01 -0.08 0.00 0.05 -0.11 7 1 -0.05 -0.06 0.48 0.00 0.00 0.34 0.01 0.09 0.54 8 6 0.08 -0.03 -0.03 -0.03 0.00 0.11 -0.09 0.04 0.01 9 1 0.15 0.03 0.09 -0.22 0.03 -0.22 -0.15 0.23 -0.14 10 1 -0.05 -0.20 0.04 0.32 -0.10 -0.03 0.02 -0.12 -0.01 11 6 -0.07 0.10 -0.03 -0.02 0.01 -0.05 0.07 -0.10 -0.05 12 1 0.05 -0.20 -0.02 0.34 0.02 -0.06 -0.02 -0.07 -0.02 13 1 -0.11 0.14 0.29 -0.13 -0.01 0.14 0.15 -0.05 -0.12 14 6 0.06 0.10 0.03 -0.02 -0.01 -0.05 -0.07 -0.10 0.05 15 1 -0.05 -0.20 0.02 0.34 -0.02 -0.06 0.02 -0.07 0.02 16 1 0.11 0.14 -0.29 -0.13 0.01 0.14 -0.15 -0.05 0.12 13 14 15 A A A Frequencies -- 995.0225 1027.9282 1071.7091 Red. masses -- 1.9168 2.1208 2.0048 Frc consts -- 1.1181 1.3203 1.3567 IR Inten -- 15.7987 9.1608 0.9099 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.02 -0.02 0.10 -0.10 -0.01 0.05 -0.01 0.11 2 1 -0.04 -0.03 -0.03 0.05 -0.17 -0.01 0.29 -0.33 -0.06 3 1 -0.15 -0.01 -0.09 0.13 -0.42 0.02 -0.09 0.30 -0.07 4 6 0.05 -0.08 0.00 0.04 0.15 0.03 0.02 0.05 -0.11 5 1 0.32 -0.23 0.03 0.24 0.01 -0.03 0.01 0.04 0.21 6 6 0.05 0.08 0.00 -0.04 0.15 -0.03 -0.02 0.05 0.11 7 1 0.32 0.23 0.03 -0.24 0.01 0.03 -0.01 0.04 -0.21 8 6 -0.14 0.02 -0.02 -0.10 -0.10 0.01 -0.05 -0.01 -0.11 9 1 -0.15 0.01 -0.09 -0.13 -0.42 -0.02 0.09 0.30 0.07 10 1 -0.04 0.03 -0.03 -0.05 -0.17 0.01 -0.29 -0.33 0.05 11 6 0.05 0.10 0.02 -0.06 0.02 0.03 0.02 -0.02 -0.12 12 1 -0.04 -0.05 0.02 0.03 -0.02 0.01 0.08 -0.28 -0.08 13 1 0.41 0.30 0.05 -0.35 -0.17 0.09 0.01 0.04 0.13 14 6 0.05 -0.10 0.02 0.06 0.01 -0.03 -0.02 -0.02 0.12 15 1 -0.04 0.05 0.02 -0.03 -0.02 -0.01 -0.08 -0.28 0.08 16 1 0.41 -0.30 0.05 0.36 -0.17 -0.09 -0.01 0.04 -0.13 16 17 18 A A A Frequencies -- 1108.9531 1122.2585 1156.1775 Red. masses -- 1.1195 1.2308 1.1446 Frc consts -- 0.8111 0.9133 0.9015 IR Inten -- 4.2323 1.7827 0.9645 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.04 0.04 0.03 0.05 -0.03 0.05 -0.03 2 1 0.08 -0.46 -0.05 0.09 0.17 0.04 -0.10 -0.05 -0.01 3 1 -0.03 0.35 0.02 0.02 -0.37 -0.04 -0.01 0.48 0.07 4 6 0.00 0.02 -0.05 0.01 0.00 0.01 0.03 -0.03 -0.01 5 1 -0.09 0.06 0.11 -0.14 0.10 -0.01 0.23 -0.14 0.02 6 6 0.00 -0.02 -0.05 -0.01 0.00 -0.01 0.03 0.03 -0.01 7 1 -0.09 -0.06 0.11 0.14 0.10 0.01 0.23 0.14 0.02 8 6 0.02 0.01 0.04 -0.04 0.03 -0.05 -0.03 -0.05 -0.03 9 1 -0.03 -0.35 0.02 -0.02 -0.37 0.04 -0.01 -0.48 0.07 10 1 0.08 0.46 -0.05 -0.09 0.17 -0.04 -0.10 0.05 -0.01 11 6 -0.01 -0.01 0.00 -0.07 -0.02 -0.02 0.00 -0.01 0.03 12 1 -0.26 -0.18 0.02 -0.27 -0.24 0.01 0.17 0.19 0.01 13 1 0.13 0.07 -0.01 0.32 0.22 0.03 -0.28 -0.16 0.02 14 6 -0.01 0.01 0.00 0.07 -0.02 0.02 0.00 0.01 0.03 15 1 -0.26 0.18 0.02 0.27 -0.23 -0.01 0.17 -0.19 0.01 16 1 0.13 -0.07 -0.01 -0.32 0.22 -0.03 -0.28 0.16 0.02 19 20 21 A A A Frequencies -- 1168.7948 1184.5403 1193.3058 Red. masses -- 1.2396 1.4374 1.3887 Frc consts -- 0.9977 1.1883 1.1651 IR Inten -- 0.1098 1.4591 0.1882 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.02 -0.01 -0.03 0.01 0.02 0.07 0.05 2 1 0.02 -0.26 -0.04 0.07 0.49 0.04 0.04 0.46 0.08 3 1 0.03 0.01 0.04 -0.01 -0.16 -0.04 -0.03 0.17 -0.01 4 6 0.01 0.02 -0.01 0.00 0.00 0.02 0.02 -0.04 0.01 5 1 0.34 -0.20 0.03 0.32 -0.20 0.00 0.17 -0.11 0.01 6 6 -0.01 0.02 0.01 0.00 0.00 -0.02 0.02 0.04 0.01 7 1 -0.34 -0.20 -0.03 -0.32 -0.20 0.00 0.17 0.11 0.01 8 6 0.01 -0.05 0.02 0.01 -0.03 -0.01 0.02 -0.07 0.05 9 1 -0.03 0.01 -0.04 0.01 -0.16 0.04 -0.03 -0.17 -0.01 10 1 -0.02 -0.26 0.04 -0.07 0.49 -0.04 0.04 -0.46 0.08 11 6 0.05 0.04 0.05 0.08 0.01 -0.11 -0.03 -0.06 -0.06 12 1 -0.15 0.04 0.06 0.22 -0.04 -0.09 -0.36 -0.25 -0.02 13 1 0.42 0.23 -0.07 0.03 0.04 0.04 0.07 0.02 -0.04 14 6 -0.05 0.04 -0.05 -0.08 0.01 0.11 -0.03 0.06 -0.06 15 1 0.15 0.04 -0.06 -0.22 -0.04 0.09 -0.36 0.25 -0.02 16 1 -0.42 0.23 0.07 -0.03 0.04 -0.04 0.07 -0.02 -0.04 22 23 24 A A A Frequencies -- 1226.0407 1268.1864 1269.7491 Red. masses -- 1.0651 1.0977 1.1221 Frc consts -- 0.9433 1.0401 1.0659 IR Inten -- 0.9934 58.6549 0.0180 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 -0.06 0.01 -0.02 -0.07 0.00 -0.02 2 1 -0.03 0.23 0.06 0.46 0.03 -0.18 0.45 0.04 -0.18 3 1 -0.01 0.31 0.03 0.27 -0.04 0.42 0.25 -0.04 0.40 4 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.23 -0.15 0.01 0.03 -0.01 0.00 -0.06 0.03 0.00 6 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.23 -0.15 -0.01 0.03 0.01 0.00 0.06 0.03 0.00 8 6 -0.02 0.00 -0.01 -0.06 -0.01 -0.02 0.07 0.00 0.02 9 1 0.01 0.31 -0.03 0.26 0.04 0.41 -0.26 -0.04 -0.41 10 1 0.03 0.23 -0.06 0.45 -0.03 -0.18 -0.46 0.04 0.18 11 6 -0.03 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.00 12 1 -0.43 -0.20 0.06 0.01 -0.06 0.00 -0.11 0.03 0.00 13 1 -0.18 -0.10 0.02 -0.01 -0.03 -0.07 -0.07 -0.02 0.07 14 6 0.03 0.00 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 15 1 0.43 -0.20 -0.06 0.01 0.06 0.00 0.11 0.03 0.00 16 1 0.18 -0.10 -0.02 -0.01 0.03 -0.08 0.07 -0.03 -0.06 25 26 27 A A A Frequencies -- 1283.5473 1289.0062 1293.2390 Red. masses -- 2.0722 1.1012 1.2394 Frc consts -- 2.0114 1.0780 1.2213 IR Inten -- 0.0475 19.3848 8.7552 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.10 0.00 -0.01 0.01 0.00 0.01 -0.04 0.00 2 1 -0.07 0.04 0.04 0.07 0.02 -0.02 -0.06 0.10 0.04 3 1 -0.10 -0.09 -0.12 0.04 0.02 0.07 -0.03 0.10 -0.04 4 6 0.00 0.03 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 5 1 -0.38 0.26 -0.03 0.02 -0.02 0.00 0.01 0.00 0.00 6 6 0.00 0.03 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 7 1 0.38 0.26 0.03 -0.02 -0.02 0.00 0.01 0.00 0.00 8 6 0.03 -0.10 0.00 0.01 0.01 0.00 0.01 0.04 0.00 9 1 0.10 -0.09 0.12 -0.05 0.02 -0.07 -0.03 -0.10 -0.04 10 1 0.07 0.04 -0.04 -0.07 0.02 0.02 -0.06 -0.10 0.04 11 6 0.17 0.08 0.00 -0.03 0.04 0.04 0.00 0.08 0.03 12 1 -0.33 -0.25 0.05 0.27 -0.41 0.01 0.17 -0.48 0.02 13 1 -0.09 -0.10 -0.11 0.04 -0.10 -0.48 -0.11 -0.15 -0.41 14 6 -0.17 0.08 0.00 0.03 0.04 -0.04 0.00 -0.08 0.03 15 1 0.33 -0.25 -0.05 -0.27 -0.41 -0.01 0.17 0.48 0.02 16 1 0.09 -0.10 0.11 -0.04 -0.10 0.48 -0.11 0.15 -0.41 28 29 30 A A A Frequencies -- 1308.1702 1323.8453 1344.8547 Red. masses -- 1.8240 1.2996 1.7430 Frc consts -- 1.8391 1.3420 1.8574 IR Inten -- 11.6395 4.0133 25.1672 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.14 0.01 -0.01 -0.07 -0.02 -0.02 0.15 0.02 2 1 -0.05 -0.26 -0.02 0.00 0.24 0.02 -0.02 -0.31 -0.03 3 1 0.01 -0.21 -0.05 0.00 0.32 0.06 -0.03 -0.39 -0.09 4 6 0.01 -0.06 0.00 0.05 -0.04 0.01 0.00 -0.05 0.00 5 1 0.05 -0.06 0.01 -0.35 0.22 -0.03 0.21 -0.17 0.02 6 6 0.01 0.06 0.00 0.05 0.04 0.01 0.00 -0.05 0.00 7 1 0.05 0.06 0.01 -0.35 -0.22 -0.03 -0.21 -0.17 -0.02 8 6 0.02 -0.14 0.01 -0.01 0.07 -0.02 0.02 0.15 -0.02 9 1 0.01 0.21 -0.05 0.01 -0.32 0.06 0.03 -0.39 0.09 10 1 -0.05 0.26 -0.02 0.00 -0.24 0.03 0.02 -0.31 0.03 11 6 -0.08 -0.08 0.03 -0.05 -0.03 0.01 0.08 -0.01 -0.01 12 1 0.37 -0.07 0.00 0.21 0.11 -0.01 -0.16 -0.12 0.02 13 1 0.28 0.04 -0.34 0.27 0.15 -0.04 -0.24 -0.19 -0.06 14 6 -0.08 0.08 0.03 -0.05 0.03 0.01 -0.08 -0.01 0.01 15 1 0.37 0.07 0.00 0.21 -0.11 -0.01 0.16 -0.12 -0.02 16 1 0.28 -0.04 -0.35 0.27 -0.15 -0.04 0.24 -0.19 0.06 31 32 33 A A A Frequencies -- 1354.3661 1800.9525 2663.6657 Red. masses -- 2.0044 9.2578 1.0776 Frc consts -- 2.1662 17.6915 4.5047 IR Inten -- 1.0890 0.6449 1.3057 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 0.00 -0.06 0.03 0.00 0.01 0.01 -0.04 2 1 -0.03 -0.07 -0.01 -0.04 0.11 0.07 0.16 -0.05 0.38 3 1 -0.05 -0.13 -0.05 -0.03 0.19 -0.06 -0.29 -0.03 0.18 4 6 0.09 -0.14 0.01 0.60 -0.07 0.04 0.00 0.00 0.00 5 1 -0.45 0.24 -0.03 0.10 0.23 0.00 0.01 0.01 0.00 6 6 0.09 0.14 0.01 -0.60 -0.07 -0.04 0.00 0.00 0.00 7 1 -0.44 -0.24 -0.03 -0.10 0.23 0.00 -0.01 0.01 0.00 8 6 -0.07 -0.09 0.00 0.06 0.03 0.00 -0.01 0.01 0.04 9 1 -0.05 0.13 -0.05 0.02 0.19 0.06 0.29 -0.03 -0.18 10 1 -0.03 0.07 -0.01 0.04 0.11 -0.07 -0.15 -0.05 -0.37 11 6 0.06 0.04 0.00 0.00 0.00 0.00 0.01 -0.02 0.03 12 1 -0.18 -0.11 0.01 -0.01 0.00 0.00 -0.02 -0.02 -0.37 13 1 -0.31 -0.18 0.00 -0.03 -0.02 -0.01 -0.14 0.23 -0.06 14 6 0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 15 1 -0.18 0.11 0.01 0.01 0.00 0.00 0.02 -0.02 0.36 16 1 -0.31 0.18 0.00 0.03 -0.02 0.01 0.14 0.23 0.06 34 35 36 A A A Frequencies -- 2665.5912 2678.0183 2686.5687 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5224 4.5901 4.6342 IR Inten -- 26.4910 10.3460 77.8027 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.05 -0.01 -0.01 0.04 0.01 0.01 -0.02 2 1 0.18 -0.06 0.44 -0.12 0.04 -0.29 0.08 -0.02 0.17 3 1 -0.35 -0.03 0.21 0.28 0.03 -0.17 -0.20 -0.02 0.13 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.02 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 8 6 0.01 -0.01 -0.05 0.01 -0.01 -0.04 0.01 -0.01 -0.02 9 1 -0.35 0.03 0.22 -0.28 0.03 0.17 -0.21 0.02 0.13 10 1 0.18 0.06 0.44 0.12 0.04 0.29 0.08 0.02 0.17 11 6 0.01 -0.01 0.02 0.01 -0.02 0.04 -0.02 0.03 -0.04 12 1 -0.01 -0.01 -0.23 -0.02 -0.03 -0.39 0.01 0.03 0.39 13 1 -0.10 0.17 -0.04 -0.18 0.30 -0.08 0.25 -0.42 0.11 14 6 0.01 0.01 0.02 -0.01 -0.02 -0.04 -0.02 -0.03 -0.04 15 1 -0.01 0.01 -0.24 0.02 -0.03 0.39 0.02 -0.03 0.39 16 1 -0.10 -0.17 -0.04 0.18 0.30 0.08 0.25 0.42 0.11 37 38 39 A A A Frequencies -- 2738.6223 2740.0600 2743.7206 Red. masses -- 1.0475 1.0490 1.0447 Frc consts -- 4.6286 4.6405 4.6335 IR Inten -- 57.4989 2.5083 25.3760 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.00 2 1 0.14 -0.05 0.43 0.15 -0.06 0.45 -0.01 0.00 -0.04 3 1 0.40 0.05 -0.29 0.42 0.05 -0.30 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 -0.04 -0.06 0.00 -0.06 -0.10 0.00 -0.01 -0.02 0.00 6 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.04 0.06 0.00 0.06 -0.09 0.00 0.01 -0.02 0.00 8 6 -0.04 0.00 -0.01 0.04 0.00 0.01 0.00 0.00 0.00 9 1 0.42 -0.05 -0.30 -0.40 0.05 0.29 0.00 0.00 0.00 10 1 0.15 0.06 0.45 -0.15 -0.06 -0.44 0.01 0.00 0.04 11 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.03 0.02 12 1 0.00 0.00 -0.04 0.00 0.00 0.01 -0.04 0.00 -0.46 13 1 0.05 -0.09 0.03 0.02 -0.04 0.01 0.27 -0.44 0.15 14 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.03 -0.02 15 1 0.00 0.00 -0.04 0.00 0.00 -0.01 0.04 0.00 0.45 16 1 0.05 0.09 0.03 -0.02 -0.03 -0.01 -0.26 -0.44 -0.15 40 41 42 A A A Frequencies -- 2745.7517 2747.7184 2759.5126 Red. masses -- 1.0665 1.0550 1.0771 Frc consts -- 4.7373 4.6928 4.8324 IR Inten -- 83.8126 25.2914 48.8977 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 2 1 0.00 0.00 0.00 0.04 -0.01 0.10 0.02 -0.01 0.06 3 1 0.05 0.00 -0.03 0.05 0.00 -0.04 0.08 0.01 -0.05 4 6 -0.03 -0.04 0.00 -0.01 -0.01 0.00 -0.03 -0.05 0.00 5 1 0.36 0.57 0.03 0.10 0.17 0.01 0.37 0.58 0.03 6 6 -0.03 0.04 0.00 -0.01 0.01 0.00 0.03 -0.05 0.00 7 1 0.36 -0.57 0.02 0.10 -0.16 0.01 -0.37 0.59 -0.03 8 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 9 1 0.04 0.00 -0.03 0.04 0.00 -0.03 -0.08 0.01 0.05 10 1 0.00 0.00 0.00 0.04 0.01 0.10 -0.02 -0.01 -0.06 11 6 -0.01 0.01 0.01 0.02 -0.02 -0.03 0.00 0.00 0.00 12 1 -0.01 0.00 -0.15 0.04 0.01 0.51 0.00 0.00 -0.02 13 1 0.07 -0.11 0.04 -0.21 0.35 -0.12 0.01 -0.02 0.01 14 6 -0.01 -0.01 0.01 0.02 0.03 -0.03 0.00 0.00 0.00 15 1 -0.01 0.00 -0.16 0.04 -0.01 0.51 0.00 0.00 0.02 16 1 0.07 0.11 0.04 -0.21 -0.35 -0.12 -0.01 -0.02 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 383.10034 397.39504 709.23400 X 1.00000 0.00033 0.00246 Y -0.00033 1.00000 0.00001 Z -0.00246 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22609 0.21795 0.12212 Rotational constants (GHZ): 4.71088 4.54143 2.54463 Zero-point vibrational energy 356541.7 (Joules/Mol) 85.21550 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.76 350.40 494.09 675.47 690.76 (Kelvin) 967.13 1099.30 1159.92 1321.51 1336.94 1356.01 1382.27 1431.61 1478.96 1541.95 1595.53 1614.68 1663.48 1681.63 1704.29 1716.90 1764.00 1824.64 1826.88 1846.74 1854.59 1860.68 1882.16 1904.72 1934.94 1948.63 2591.17 3832.42 3835.19 3853.07 3865.37 3940.26 3942.33 3947.60 3950.52 3953.35 3970.32 Zero-point correction= 0.135800 (Hartree/Particle) Thermal correction to Energy= 0.141495 Thermal correction to Enthalpy= 0.142440 Thermal correction to Gibbs Free Energy= 0.106833 Sum of electronic and zero-point Energies= 0.129614 Sum of electronic and thermal Energies= 0.135310 Sum of electronic and thermal Enthalpies= 0.136254 Sum of electronic and thermal Free Energies= 0.100648 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.905 74.941 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.012 15.943 9.629 Vibration 1 0.609 1.933 3.110 Vibration 2 0.659 1.773 1.777 Vibration 3 0.722 1.589 1.196 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.725124D-49 -49.139588 -113.148082 Total V=0 0.210735D+14 13.323737 30.679038 Vib (Bot) 0.210914D-61 -61.675894 -142.013993 Vib (Bot) 1 0.171207D+01 0.233521 0.537703 Vib (Bot) 2 0.803831D+00 -0.094835 -0.218367 Vib (Bot) 3 0.539546D+00 -0.267972 -0.617027 Vib (Bot) 4 0.359441D+00 -0.444373 -1.023206 Vib (Bot) 5 0.348325D+00 -0.458015 -1.054619 Vib (V=0) 0.612958D+01 0.787431 1.813126 Vib (V=0) 1 0.228359D+01 0.358618 0.825747 Vib (V=0) 2 0.144665D+01 0.160363 0.369250 Vib (V=0) 3 0.123560D+01 0.091878 0.211558 Vib (V=0) 4 0.111579D+01 0.047583 0.109563 Vib (V=0) 5 0.110937D+01 0.045076 0.103791 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117627D+06 5.070509 11.675278 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029595 0.000002180 0.000019690 2 1 -0.000002298 0.000006433 -0.000013420 3 1 0.000010579 0.000012955 -0.000007696 4 6 -0.000021371 0.000009038 -0.000012061 5 1 -0.000009167 -0.000020124 0.000006888 6 6 0.000064289 -0.000018913 0.000015709 7 1 0.000003809 0.000004559 -0.000010787 8 6 -0.000001103 -0.000026004 0.000008372 9 1 -0.000001951 0.000003842 -0.000008491 10 1 -0.000007278 -0.000005563 0.000011875 11 6 0.000025022 -0.000006663 -0.000001804 12 1 -0.000003190 0.000008452 0.000005140 13 1 -0.000000125 0.000000635 -0.000005740 14 6 -0.000014826 0.000037673 -0.000001923 15 1 -0.000007850 0.000005606 -0.000007266 16 1 -0.000004946 -0.000014105 0.000001513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064289 RMS 0.000015703 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000050866 RMS 0.000009424 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00116 0.00302 0.00700 0.01599 0.01692 Eigenvalues --- 0.02777 0.03063 0.03094 0.03285 0.03378 Eigenvalues --- 0.03419 0.03961 0.04496 0.05969 0.06623 Eigenvalues --- 0.06832 0.07626 0.07642 0.07833 0.09214 Eigenvalues --- 0.09507 0.10803 0.10836 0.14154 0.15159 Eigenvalues --- 0.15895 0.24478 0.24781 0.25342 0.25396 Eigenvalues --- 0.25457 0.25486 0.25957 0.27119 0.27345 Eigenvalues --- 0.27976 0.32128 0.36327 0.36531 0.38198 Eigenvalues --- 0.43744 0.71685 Angle between quadratic step and forces= 75.71 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031539 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09859 -0.00001 0.00000 -0.00007 -0.00007 2.09851 R2 2.09351 0.00001 0.00000 0.00008 0.00008 2.09358 R3 2.83622 -0.00003 0.00000 -0.00005 -0.00005 2.83618 R4 2.90483 0.00000 0.00000 -0.00003 -0.00003 2.90481 R5 2.05705 -0.00002 0.00000 -0.00007 -0.00007 2.05698 R6 2.52656 -0.00005 0.00000 -0.00007 -0.00007 2.52649 R7 2.05695 0.00000 0.00000 0.00003 0.00003 2.05698 R8 2.83614 0.00001 0.00000 0.00004 0.00004 2.83618 R9 2.09358 0.00000 0.00000 0.00000 0.00000 2.09358 R10 2.09855 -0.00001 0.00000 -0.00004 -0.00004 2.09851 R11 2.90490 -0.00003 0.00000 -0.00009 -0.00009 2.90481 R12 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 R13 2.08769 0.00000 0.00000 -0.00004 -0.00004 2.08765 R14 2.89993 0.00002 0.00000 0.00007 0.00007 2.90000 R15 2.09204 -0.00001 0.00000 -0.00002 -0.00002 2.09202 R16 2.08760 0.00001 0.00000 0.00005 0.00005 2.08765 A1 1.84901 0.00000 0.00000 0.00000 0.00000 1.84901 A2 1.89544 0.00000 0.00000 0.00009 0.00009 1.89553 A3 1.91675 0.00000 0.00000 0.00009 0.00009 1.91684 A4 1.92066 -0.00001 0.00000 -0.00013 -0.00013 1.92053 A5 1.91454 0.00001 0.00000 0.00006 0.00006 1.91460 A6 1.96384 0.00000 0.00000 -0.00011 -0.00011 1.96373 A7 2.00583 0.00000 0.00000 -0.00001 -0.00001 2.00583 A8 2.15389 0.00000 0.00000 -0.00004 -0.00004 2.15385 A9 2.12335 0.00000 0.00000 0.00005 0.00005 2.12340 A10 2.12347 -0.00001 0.00000 -0.00007 -0.00007 2.12340 A11 2.15373 0.00002 0.00000 0.00012 0.00012 2.15385 A12 2.00588 0.00000 0.00000 -0.00005 -0.00005 2.00583 A13 1.92059 0.00000 0.00000 -0.00006 -0.00006 1.92053 A14 1.89540 0.00001 0.00000 0.00013 0.00013 1.89553 A15 1.96379 -0.00001 0.00000 -0.00006 -0.00006 1.96373 A16 1.84916 -0.00001 0.00000 -0.00015 -0.00015 1.84901 A17 1.91450 0.00001 0.00000 0.00010 0.00010 1.91460 A18 1.91681 0.00000 0.00000 0.00004 0.00004 1.91684 A19 1.91190 0.00000 0.00000 -0.00007 -0.00007 1.91183 A20 1.92137 0.00000 0.00000 0.00011 0.00011 1.92148 A21 1.93530 -0.00001 0.00000 -0.00009 -0.00009 1.93521 A22 1.85594 0.00000 0.00000 0.00005 0.00005 1.85599 A23 1.91310 0.00000 0.00000 -0.00008 -0.00008 1.91302 A24 1.92457 0.00001 0.00000 0.00008 0.00008 1.92465 A25 1.93522 0.00000 0.00000 -0.00001 -0.00001 1.93521 A26 1.91190 0.00000 0.00000 -0.00006 -0.00006 1.91183 A27 1.92137 0.00000 0.00000 0.00011 0.00011 1.92148 A28 1.91298 0.00000 0.00000 0.00004 0.00004 1.91302 A29 1.92465 0.00000 0.00000 0.00000 0.00000 1.92465 A30 1.85607 0.00000 0.00000 -0.00007 -0.00007 1.85599 D1 1.27771 0.00000 0.00000 -0.00003 -0.00003 1.27768 D2 -1.84787 0.00000 0.00000 -0.00001 -0.00001 -1.84788 D3 -0.73897 0.00000 0.00000 -0.00001 -0.00001 -0.73898 D4 2.41863 0.00000 0.00000 0.00001 0.00001 2.41865 D5 -2.87978 0.00000 0.00000 0.00008 0.00008 -2.87970 D6 0.27782 0.00000 0.00000 0.00010 0.00010 0.27793 D7 -2.82717 0.00000 0.00000 -0.00049 -0.00049 -2.82766 D8 -0.79225 0.00000 0.00000 -0.00041 -0.00041 -0.79266 D9 1.34227 0.00000 0.00000 -0.00029 -0.00029 1.34198 D10 -0.80177 0.00000 0.00000 -0.00041 -0.00041 -0.80218 D11 1.23314 0.00000 0.00000 -0.00033 -0.00033 1.23282 D12 -2.91552 0.00001 0.00000 -0.00021 -0.00021 -2.91573 D13 1.34247 0.00000 0.00000 -0.00061 -0.00061 1.34187 D14 -2.90579 0.00000 0.00000 -0.00052 -0.00052 -2.90632 D15 -0.77128 0.00000 0.00000 -0.00040 -0.00040 -0.77168 D16 3.13248 0.00001 0.00000 0.00049 0.00049 3.13297 D17 -0.02614 0.00001 0.00000 0.00043 0.00043 -0.02570 D18 0.00795 0.00001 0.00000 0.00051 0.00051 0.00846 D19 3.13252 0.00001 0.00000 0.00046 0.00046 3.13297 D20 2.41920 0.00000 0.00000 -0.00055 -0.00055 2.41865 D21 -1.84718 0.00000 0.00000 -0.00069 -0.00069 -1.84788 D22 0.27852 0.00000 0.00000 -0.00059 -0.00059 0.27793 D23 -0.73837 0.00000 0.00000 -0.00061 -0.00061 -0.73898 D24 1.27843 0.00000 0.00000 -0.00075 -0.00075 1.27768 D25 -2.87905 0.00000 0.00000 -0.00065 -0.00065 -2.87970 D26 -0.77194 0.00000 0.00000 0.00026 0.00026 -0.77168 D27 1.34161 0.00000 0.00000 0.00026 0.00026 1.34187 D28 -2.90651 0.00000 0.00000 0.00019 0.00019 -2.90631 D29 -2.91603 0.00000 0.00000 0.00030 0.00030 -2.91573 D30 -0.80248 0.00000 0.00000 0.00030 0.00030 -0.80218 D31 1.23258 0.00000 0.00000 0.00024 0.00024 1.23282 D32 1.34157 0.00000 0.00000 0.00041 0.00041 1.34198 D33 -2.82807 0.00001 0.00000 0.00041 0.00041 -2.82766 D34 -0.79300 0.00000 0.00000 0.00035 0.00035 -0.79266 D35 1.03499 0.00000 0.00000 0.00027 0.00027 1.03526 D36 -1.07791 0.00000 0.00000 0.00033 0.00033 -1.07759 D37 -3.11553 0.00000 0.00000 0.00040 0.00040 -3.11513 D38 -1.07805 0.00000 0.00000 0.00047 0.00047 -1.07759 D39 3.09222 0.00001 0.00000 0.00052 0.00052 3.09275 D40 1.05461 0.00001 0.00000 0.00059 0.00059 1.05520 D41 -3.11554 0.00000 0.00000 0.00040 0.00040 -3.11513 D42 1.05474 0.00000 0.00000 0.00046 0.00046 1.05520 D43 -0.98288 0.00000 0.00000 0.00053 0.00053 -0.98234 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001599 0.001800 YES RMS Displacement 0.000315 0.001200 YES Predicted change in Energy=-3.097959D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1105 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1078 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5009 -DE/DX = 0.0 ! ! R4 R(1,11) 1.5372 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0885 -DE/DX = 0.0 ! ! R6 R(4,6) 1.337 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0885 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5008 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1079 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1105 -DE/DX = 0.0 ! ! R11 R(8,14) 1.5372 -DE/DX = 0.0 ! ! R12 R(11,12) 1.107 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1048 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5346 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1071 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1047 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.9404 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6005 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.8217 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.0458 -DE/DX = 0.0 ! ! A5 A(3,1,11) 109.695 -DE/DX = 0.0 ! ! A6 A(4,1,11) 112.5197 -DE/DX = 0.0 ! ! A7 A(1,4,5) 114.9258 -DE/DX = 0.0 ! ! A8 A(1,4,6) 123.4088 -DE/DX = 0.0 ! ! A9 A(5,4,6) 121.6589 -DE/DX = 0.0 ! ! A10 A(4,6,7) 121.6659 -DE/DX = 0.0 ! ! A11 A(4,6,8) 123.3994 -DE/DX = 0.0 ! ! A12 A(7,6,8) 114.9282 -DE/DX = 0.0 ! ! A13 A(6,8,9) 110.0417 -DE/DX = 0.0 ! ! A14 A(6,8,10) 108.5982 -DE/DX = 0.0 ! ! A15 A(6,8,14) 112.5171 -DE/DX = 0.0 ! ! A16 A(9,8,10) 105.9491 -DE/DX = 0.0 ! ! A17 A(9,8,14) 109.6928 -DE/DX = 0.0 ! ! A18 A(10,8,14) 109.8249 -DE/DX = 0.0 ! ! A19 A(1,11,12) 109.544 -DE/DX = 0.0 ! ! A20 A(1,11,13) 110.0861 -DE/DX = 0.0 ! ! A21 A(1,11,14) 110.8845 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.3378 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.6124 -DE/DX = 0.0 ! ! A24 A(13,11,14) 110.2695 -DE/DX = 0.0 ! ! A25 A(8,14,11) 110.8799 -DE/DX = 0.0 ! ! A26 A(8,14,15) 109.5435 -DE/DX = 0.0 ! ! A27 A(8,14,16) 110.0864 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.6058 -DE/DX = 0.0 ! ! A29 A(11,14,16) 110.2743 -DE/DX = 0.0 ! ! A30 A(15,14,16) 106.3448 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 73.2075 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -105.875 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -42.3399 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 138.5775 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) -164.9993 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) 15.9182 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -161.9846 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) -45.3925 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) 76.9064 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) -45.9382 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) 70.654 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) -167.0472 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) 76.9181 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) -166.4897 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) -44.1908 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 179.478 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -1.4975 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.4555 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 179.48 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 138.6099 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -105.8359 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) 15.9581 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -42.3057 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 73.2486 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) -164.9575 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) -44.2287 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) 76.8688 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) -166.5307 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -167.0765 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) -45.979 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 70.6215 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 76.8661 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) -162.0364 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -45.4358 -DE/DX = 0.0 ! ! D35 D(1,11,14,8) 59.3008 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) -61.76 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) -178.5067 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) -61.7679 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 177.1714 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 60.4246 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -178.5072 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 60.4321 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -56.3147 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RPM6|ZDO|C6H10|YTS15|14-Nov-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.2612603347,0.0665545769,-0.0774218384|H,-0.94 31819749,-0.1704587799,0.9598404157|H,-0.327798975,0.2012234514,-0.658 6411538|C,-2.0440379911,1.3469643095,-0.0573479863|H,-1.4497725046,2.2 455733116,0.0984740932|C,-3.3724476284,1.3999752726,-0.1990530588|H,-3 .912794721,2.3444794249,-0.1716479893|C,-4.2280245416,0.1881063682,-0. 4266862566|H,-5.1557400551,0.2599238468,0.1746231298|H,-4.5526945885,0 .1781729086,-1.4886250476|C,-2.0673142394,-1.1072502204,-0.6565193457| H,-2.103853783,-1.0228688834,-1.7597435857|H,-1.5589827512,-2.06267350 25,-0.4345871526|C,-3.4947829251,-1.1212058467,-0.0934339528|H,-3.4596 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.00000689,-0.00006429,0.00001891,-0.00001571,-0.00000381,-0.00000456,0 .00001079,0.00000110,0.00002600,-0.00000837,0.00000195,-0.00000384,0.0 0000849,0.00000728,0.00000556,-0.00001188,-0.00002502,0.00000666,0.000 00180,0.00000319,-0.00000845,-0.00000514,0.00000012,-0.00000063,0.0000 0574,0.00001483,-0.00003767,0.00000192,0.00000785,-0.00000561,0.000007 27,0.00000495,0.00001411,-0.00000151|||@ I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 14:56:05 2017.