Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7768. 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 18-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\fv611\Desktop\Physical\Friday\boatTS_QST3_altgeometry.chk Default route: MaxDisk=10GB ------------------------------------------ # opt=qst3 freq hf/3-21g geom=connectivity ------------------------------------------ 1/5=1,18=20,27=203,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=203/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=203/3(-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 3.64103 -0.84676 0.30065 C 2.52132 -1.49098 -0.03026 C 1.20216 -0.83779 -0.33979 C 0.08156 -1.26208 0.64041 C -1.2376 -0.60889 0.33088 C -2.35732 -1.2531 0. H 4.56425 -1.37648 0.52042 H 2.53219 -2.58186 -0.07524 H -1.24846 0.482 0.37583 H -2.39502 -2.33932 -0.05963 H -3.28054 -0.72338 -0.21977 H 3.67873 0.23945 0.3603 H 0.88546 -1.10316 -1.35893 H 1.31537 0.25414 -0.31972 H -0.03165 -2.35401 0.62034 H 0.39826 -0.9967 1.65955 --------------------------- Boat TS - QST2 Optimisation --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.83521 -0.49454 0.64041 C 0.51605 0.15865 0.33088 C -0.60367 -0.48556 0. C 5.39468 -0.07923 0.30065 C 4.27496 -0.72344 -0.03026 C 2.95581 -0.07025 -0.33979 H 2.15191 -0.22917 1.65955 H 0.50518 1.24954 0.37583 H 4.28584 -1.81433 -0.07524 H 3.06902 1.02168 -0.31972 H 2.6391 -0.33562 -1.35893 H 1.72199 -1.58647 0.62034 H -1.52689 0.04415 -0.21977 H -0.64138 -1.57178 -0.05963 H 5.43237 1.00699 0.3603 H 6.3179 -0.60894 0.52042 ---------------------------------- QST3 - Boat TS - extended geometry ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.03164 -2.39233 -2.34675 C -0.05502 -1.8023 -1.89069 C 0.42464 -2.77335 -0.84683 C -1.16786 -3.37631 0.54615 C -2.48702 -2.72312 0.23662 C -2.62414 -2.99529 -0.95377 H -1.39901 -1.65215 -3.05273 H -0.44611 -0.85537 -1.51312 H -2.49788 -1.63223 0.28157 H -2.66184 -4.08151 -1.01339 H -3.54735 -2.46557 -1.17354 H -0.65352 -3.32111 -2.77012 H 1.23835 -2.31979 -0.26244 H 0.84493 -3.66328 -1.33357 H -1.28107 -4.46824 0.52608 H -0.85116 -3.11094 1.56528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2288 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 2.2 6.0196 1.5481 estimate D2E/DX2 ! ! R3 R(1,7) 1.0868 1.0868 1.0997 estimate D2E/DX2 ! ! R4 R(1,12) 1.0885 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.5042 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 2.2 1.5481 6.0196 estimate D2E/DX2 ! ! R8 R(3,13) 1.0997 1.0997 1.0868 estimate D2E/DX2 ! ! R9 R(3,14) 1.098 1.098 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.5042 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,15) 1.098 1.098 1.0885 estimate D2E/DX2 ! ! R12 R(4,16) 1.0997 1.0997 1.0868 estimate D2E/DX2 ! ! R13 R(5,6) 1.2288 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,10) 1.0885 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(6,11) 1.0868 1.0868 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 118.1587 28.1509 112.6751 estimate D2E/DX2 ! ! A2 A(2,1,7) 100.5282 121.8691 109.7837 estimate D2E/DX2 ! ! A3 A(2,1,12) 106.1394 121.6515 109.7347 estimate D2E/DX2 ! ! A4 A(6,1,7) 110.6875 145.4516 108.1906 estimate D2E/DX2 ! ! A5 A(6,1,12) 105.2998 96.0043 109.611 estimate D2E/DX2 ! ! A6 A(7,1,12) 116.4789 116.4789 106.6559 estimate D2E/DX2 ! ! A7 A(1,2,3) 101.5965 125.2858 125.2858 estimate D2E/DX2 ! ! A8 A(1,2,8) 105.0755 118.9809 115.7286 estimate D2E/DX2 ! ! A9 A(3,2,8) 115.7286 115.7286 118.981 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.675 112.675 28.1504 estimate D2E/DX2 ! ! A11 A(2,3,13) 109.7837 109.7837 121.869 estimate D2E/DX2 ! ! A12 A(2,3,14) 109.7347 109.7347 121.6516 estimate D2E/DX2 ! ! A13 A(4,3,13) 108.1907 108.1907 145.4516 estimate D2E/DX2 ! ! A14 A(4,3,14) 109.6108 109.6108 96.0047 estimate D2E/DX2 ! ! A15 A(13,3,14) 106.656 106.656 116.4789 estimate D2E/DX2 ! ! A16 A(3,4,5) 112.6751 112.6751 28.1509 estimate D2E/DX2 ! ! A17 A(3,4,15) 109.611 109.611 96.0043 estimate D2E/DX2 ! ! A18 A(3,4,16) 108.1906 108.1906 145.4516 estimate D2E/DX2 ! ! A19 A(5,4,15) 109.7347 109.7347 121.6515 estimate D2E/DX2 ! ! A20 A(5,4,16) 109.7837 109.7837 121.8691 estimate D2E/DX2 ! ! A21 A(15,4,16) 106.6559 106.6559 116.4789 estimate D2E/DX2 ! ! A22 A(4,5,6) 101.5968 125.2858 125.2858 estimate D2E/DX2 ! ! A23 A(4,5,9) 115.7286 115.7286 118.9809 estimate D2E/DX2 ! ! A24 A(6,5,9) 105.0746 118.981 115.7286 estimate D2E/DX2 ! ! A25 A(1,6,5) 118.1583 28.1504 112.675 estimate D2E/DX2 ! ! A26 A(1,6,10) 105.3008 96.0047 109.6108 estimate D2E/DX2 ! ! A27 A(1,6,11) 110.6872 145.4516 108.1907 estimate D2E/DX2 ! ! A28 A(5,6,10) 106.1387 121.6516 109.7347 estimate D2E/DX2 ! ! A29 A(5,6,11) 100.5286 121.869 109.7837 estimate D2E/DX2 ! ! A30 A(10,6,11) 116.4789 116.4789 106.656 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 56.2059 26.2096 118.5891 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -64.7398 -152.9676 -60.6117 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 176.6724 179.5641 -120.7581 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 55.7267 0.3869 60.0411 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -61.5994 -0.7188 -3.8446 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 177.4549 -179.8959 176.9546 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0002 -179.9975 179.9999 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -118.2487 22.8089 57.4968 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 115.066 -137.8094 -58.4388 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -115.0657 137.8119 58.4387 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 126.6855 -19.3817 -64.0644 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0002 180.0 180.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 118.2494 -22.8052 -57.4969 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0006 -179.9988 -180.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -126.6847 19.3829 64.0644 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -52.5663 -118.5876 -26.2081 estimate D2E/DX2 ! ! D17 D(1,2,3,13) -173.2192 120.7596 -179.564 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 69.8672 3.8459 0.7186 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 60.6134 60.6134 152.9688 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -60.0394 -60.0394 -0.3871 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -176.9531 -176.9531 179.8956 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0 179.9999 -179.9975 estimate D2E/DX2 ! ! D23 D(2,3,4,15) 122.5032 -57.4969 -22.8052 estimate D2E/DX2 ! ! D24 D(2,3,4,16) -121.5612 58.4387 137.8119 estimate D2E/DX2 ! ! D25 D(13,3,4,5) 121.5613 -58.4388 -137.8094 estimate D2E/DX2 ! ! D26 D(13,3,4,15) -115.9355 64.0644 19.3829 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 0.0001 180.0 180.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) -122.5031 57.4968 22.8089 estimate D2E/DX2 ! ! D29 D(14,3,4,15) 0.0001 -180.0 -179.9988 estimate D2E/DX2 ! ! D30 D(14,3,4,16) 115.9357 -64.0644 -19.3817 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 52.5671 118.5891 26.2096 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -60.6117 -60.6117 -152.9676 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -69.8666 -3.8446 -0.7188 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 176.9546 176.9546 -179.8959 estimate D2E/DX2 ! ! D35 D(16,4,5,6) 173.2198 -120.7581 179.5641 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 60.0411 60.0411 0.3869 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -56.2062 -26.2081 -118.5876 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 61.5996 0.7186 3.8459 estimate D2E/DX2 ! ! D39 D(4,5,6,11) -176.6723 -179.564 120.7596 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 64.7392 152.9688 60.6134 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -177.455 179.8956 -176.9531 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -55.727 -0.3871 -60.0394 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.031643 -2.392330 -2.346750 2 6 0 -0.055016 -1.802296 -1.890686 3 6 0 0.424637 -2.773347 -0.846830 4 6 0 -1.167860 -3.376310 0.546148 5 6 0 -2.487018 -2.723119 0.236617 6 6 0 -2.624136 -2.995292 -0.953766 7 1 0 -1.399011 -1.652151 -3.052731 8 1 0 -0.446108 -0.855370 -1.513122 9 1 0 -2.497885 -1.632231 0.281572 10 1 0 -2.661837 -4.081511 -1.013391 11 1 0 -3.547355 -2.465574 -1.173539 12 1 0 -0.653518 -3.321107 -2.770121 13 1 0 1.238354 -2.319791 -0.262439 14 1 0 0.844925 -3.663278 -1.333566 15 1 0 -1.281074 -4.468240 0.526076 16 1 0 -0.851158 -3.110936 1.565283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.228794 0.000000 3 C 2.125015 1.504209 0.000000 4 C 3.058697 3.107105 2.200000 0.000000 5 C 2.983508 3.359757 3.107107 1.504209 0.000000 6 C 2.200000 2.983528 3.058711 2.125007 1.228776 7 H 1.086846 1.783036 3.073886 3.997260 3.626368 8 H 1.843918 1.091868 2.209248 3.334165 3.273437 9 H 3.104141 3.273413 3.334152 2.209248 1.091868 10 H 2.699761 3.572112 3.356391 2.271879 1.854268 11 H 2.776795 3.626385 3.997272 3.073883 1.783026 12 H 1.088507 1.854292 2.271896 3.356372 3.572084 13 H 3.082612 2.142847 1.099709 2.749529 3.780228 14 H 2.482612 2.140918 1.097967 2.768931 3.801476 15 H 3.553132 3.801476 2.768932 1.097967 2.140919 16 H 3.981579 3.780225 2.749529 1.099709 2.142847 6 7 8 9 10 6 C 0.000000 7 H 2.776799 0.000000 8 H 3.104183 1.978201 0.000000 9 H 1.843891 3.510769 2.834471 0.000000 10 H 1.088507 3.414005 3.945526 2.775388 0.000000 11 H 1.086846 2.967895 3.510813 1.978180 1.849606 12 H 2.699747 1.849606 2.775414 3.945481 2.774466 13 H 3.981590 3.897071 2.558544 3.837729 4.345005 14 H 3.553145 3.469209 3.095699 4.231808 3.546098 15 H 2.482604 4.555451 4.231823 3.095700 2.103812 16 H 3.082601 4.873833 3.837737 2.558553 3.296988 11 12 13 14 15 11 H 0.000000 12 H 3.413986 0.000000 13 H 4.873844 3.297011 0.000000 14 H 4.555461 2.103831 1.762684 0.000000 15 H 3.469206 3.546076 3.403690 2.937023 0.000000 16 H 3.897065 4.344993 2.886613 3.403689 1.762683 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 1.099987 -0.995861 0.260545 2 6 0 1.679882 -0.155640 -0.423330 3 6 0 1.100010 1.124092 0.113958 4 6 0 -1.099990 1.124102 0.113955 5 6 0 -1.679875 -0.155624 -0.423334 6 6 0 -1.100013 -0.995844 0.260538 7 1 0 1.483931 -1.911346 -0.181845 8 1 0 1.417251 -0.398677 -1.454899 9 1 0 -1.417221 -0.398678 -1.454893 10 1 0 -1.387256 -0.797411 1.291540 11 1 0 -1.483964 -1.911326 -0.181851 12 1 0 1.387210 -0.797443 1.291555 13 1 0 1.443322 1.972898 -0.495159 14 1 0 1.468520 1.298856 1.133364 15 1 0 -1.468503 1.298872 1.133360 16 1 0 -1.443292 1.972911 -0.495164 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4970735 3.0867422 2.2800809 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.2528585772 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724527. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.315438779 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 1.9973 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.19651 -11.19588 -11.16242 -11.16177 -11.15938 Alpha occ. eigenvalues -- -11.15907 -1.15756 -1.13102 -0.92621 -0.88538 Alpha occ. eigenvalues -- -0.76133 -0.73496 -0.66851 -0.64087 -0.57285 Alpha occ. eigenvalues -- -0.53877 -0.53564 -0.51320 -0.48801 -0.45441 Alpha occ. eigenvalues -- -0.43027 -0.35651 -0.34105 Alpha virt. eigenvalues -- 0.07854 0.16793 0.26517 0.27111 0.28102 Alpha virt. eigenvalues -- 0.31331 0.32406 0.33326 0.33936 0.38024 Alpha virt. eigenvalues -- 0.38162 0.41431 0.41981 0.42914 0.50172 Alpha virt. eigenvalues -- 0.52566 0.61633 0.78343 0.86694 0.90193 Alpha virt. eigenvalues -- 0.97676 1.01082 1.01954 1.03318 1.06714 Alpha virt. eigenvalues -- 1.09536 1.11218 1.15476 1.19264 1.22442 Alpha virt. eigenvalues -- 1.26279 1.27874 1.29813 1.31524 1.33813 Alpha virt. eigenvalues -- 1.34919 1.37167 1.37647 1.39429 1.39712 Alpha virt. eigenvalues -- 1.40929 1.43719 1.43773 1.55271 1.70606 Alpha virt. eigenvalues -- 1.72544 1.94386 1.98714 2.17079 2.57386 Alpha virt. eigenvalues -- 2.77783 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.630871 0.284091 -0.236317 -0.033458 -0.012622 0.022969 2 C 0.284091 5.579067 0.353994 -0.020609 -0.015610 -0.012621 3 C -0.236317 0.353994 5.430800 0.245232 -0.020609 -0.033456 4 C -0.033458 -0.020609 0.245232 5.430805 0.354000 -0.236321 5 C -0.012622 -0.015610 -0.020609 0.354000 5.579085 0.284070 6 C 0.022969 -0.012621 -0.033456 -0.236321 0.284070 5.630891 7 H 0.404013 -0.107618 0.016431 0.000315 -0.000354 -0.008295 8 H -0.103213 0.411870 -0.048237 0.000969 -0.000417 0.000573 9 H 0.000573 -0.000417 0.000969 -0.048237 0.411872 -0.103219 10 H -0.006581 -0.000300 0.000378 -0.022898 -0.099629 0.405730 11 H -0.008295 -0.000354 0.000315 0.016431 -0.107619 0.404017 12 H 0.405727 -0.099623 -0.022896 0.000378 -0.000300 -0.006581 13 H 0.011025 -0.051965 0.368417 -0.011942 0.000203 0.000249 14 H -0.005701 -0.054360 0.366858 -0.008132 0.000151 0.000661 15 H 0.000661 0.000151 -0.008132 0.366858 -0.054360 -0.005701 16 H 0.000249 0.000203 -0.011942 0.368417 -0.051966 0.011025 7 8 9 10 11 12 1 C 0.404013 -0.103213 0.000573 -0.006581 -0.008295 0.405727 2 C -0.107618 0.411870 -0.000417 -0.000300 -0.000354 -0.099623 3 C 0.016431 -0.048237 0.000969 0.000378 0.000315 -0.022896 4 C 0.000315 0.000969 -0.048237 -0.022898 0.016431 0.000378 5 C -0.000354 -0.000417 0.411872 -0.099629 -0.107619 -0.000300 6 C -0.008295 0.000573 -0.103219 0.405730 0.404017 -0.006581 7 H 0.540457 -0.017613 0.000027 -0.000104 0.000299 -0.024461 8 H -0.017613 0.534067 0.000125 -0.000012 0.000027 0.009572 9 H 0.000027 0.000125 0.534073 0.009573 -0.017615 -0.000012 10 H -0.000104 -0.000012 0.009573 0.515831 -0.024461 -0.000461 11 H 0.000299 0.000027 -0.017615 -0.024461 0.540458 -0.000104 12 H -0.024461 0.009572 -0.000012 -0.000461 -0.000104 0.515824 13 H -0.000378 -0.001809 0.000001 -0.000002 -0.000004 0.000309 14 H -0.000317 0.002713 -0.000005 -0.000039 -0.000003 0.006784 15 H -0.000003 -0.000005 0.002713 0.006785 -0.000317 -0.000039 16 H -0.000004 0.000001 -0.001809 0.000309 -0.000378 -0.000002 13 14 15 16 1 C 0.011025 -0.005701 0.000661 0.000249 2 C -0.051965 -0.054360 0.000151 0.000203 3 C 0.368417 0.366858 -0.008132 -0.011942 4 C -0.011942 -0.008132 0.366858 0.368417 5 C 0.000203 0.000151 -0.054360 -0.051966 6 C 0.000249 0.000661 -0.005701 0.011025 7 H -0.000378 -0.000317 -0.000003 -0.000004 8 H -0.001809 0.002713 -0.000005 0.000001 9 H 0.000001 -0.000005 0.002713 -0.001809 10 H -0.000002 -0.000039 0.006785 0.000309 11 H -0.000004 -0.000003 -0.000317 -0.000378 12 H 0.000309 0.006784 -0.000039 -0.000002 13 H 0.523382 -0.030148 0.000177 0.000609 14 H -0.030148 0.516401 0.000019 0.000177 15 H 0.000177 0.000019 0.516402 -0.030148 16 H 0.000609 0.000177 -0.030148 0.523383 Mulliken charges: 1 1 C -0.353993 2 C -0.265898 3 C -0.401806 4 C -0.401808 5 C -0.265895 6 C -0.353992 7 H 0.197604 8 H 0.211391 9 H 0.211390 10 H 0.215883 11 H 0.197604 12 H 0.215885 13 H 0.191877 14 H 0.204940 15 H 0.204939 16 H 0.191877 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.059496 2 C -0.054507 3 C -0.004988 4 C -0.004991 5 C -0.054505 6 C 0.059495 Electronic spatial extent (au): = 606.0717 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2139 Z= 0.1129 Tot= 0.2419 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.6228 YY= -40.1376 ZZ= -37.5444 XY= 0.0000 XZ= -0.0001 YZ= 1.5481 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8545 YY= -0.3694 ZZ= 2.2239 XY= 0.0000 XZ= -0.0001 YZ= 1.5481 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= 0.5345 ZZZ= 0.8721 XYY= 0.0000 XXY= -0.2784 XXZ= 3.6489 XZZ= 0.0002 YZZ= -0.4914 YYZ= -2.7136 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -511.1651 YYYY= -282.1980 ZZZZ= -97.0601 XXXY= 0.0007 XXXZ= -0.0004 YYYX= 0.0000 YYYZ= 3.0768 ZZZX= -0.0001 ZZZY= 3.4276 XXYY= -117.8273 XXZZ= -91.5593 YYZZ= -62.2275 XXYZ= 2.7415 YYXZ= 0.0001 ZZXY= 0.0000 N-N= 2.292528585772D+02 E-N=-9.967248542080D+02 KE= 2.319313929517D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.113850193 -0.059984031 -0.210752233 2 6 0.080569221 0.053803119 0.215830061 3 6 0.053906166 0.021137031 0.036075007 4 6 0.022097595 0.009093609 0.063901169 5 6 0.172639461 0.088673594 0.135337276 6 6 -0.163935940 -0.078957938 -0.166984102 7 1 -0.052154028 -0.025683141 -0.010807681 8 1 0.043654952 0.018131385 -0.003843273 9 1 -0.012809753 -0.003245738 0.045551739 10 1 0.011371726 0.004296228 -0.045878380 11 1 0.002784471 -0.004882777 -0.058863488 12 1 -0.044302428 -0.016781831 0.002824691 13 1 -0.013355478 -0.013421919 0.011384818 14 1 -0.016479664 -0.000679706 0.013529674 15 1 0.013461769 0.010656991 -0.012660678 16 1 0.016402124 -0.002154875 -0.014644601 ------------------------------------------------------------------- Cartesian Forces: Max 0.215830061 RMS 0.073755432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.282091696 RMS 0.052911253 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00656 0.01957 0.02034 0.03296 0.04338 Eigenvalues --- 0.04417 0.04704 0.05301 0.05530 0.05603 Eigenvalues --- 0.05762 0.05998 0.06020 0.06496 0.06969 Eigenvalues --- 0.07417 0.09034 0.09352 0.09417 0.09717 Eigenvalues --- 0.11248 0.11303 0.11976 0.12430 0.13536 Eigenvalues --- 0.18541 0.18762 0.22935 0.30595 0.31445 Eigenvalues --- 0.33714 0.33714 0.33908 0.33908 0.34598 Eigenvalues --- 0.34598 0.34986 0.34986 0.35180 0.35180 Eigenvalues --- 0.85407 0.885051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D11 D14 D10 D12 D8 1 0.28216 0.26655 0.25604 0.24850 0.24635 D13 D15 D7 D9 D22 1 0.24043 0.23290 0.22023 0.21269 0.21139 QST in optimization variable space. Eigenvectors 1 and 14 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00604 -0.00604 -0.04736 0.06496 2 R2 -0.40166 -0.40166 0.00918 0.01957 3 R3 0.00146 0.00146 0.00773 0.02034 4 R4 0.00108 0.00108 -0.00216 0.03296 5 R5 -0.03759 -0.03759 -0.02731 0.04338 6 R6 0.00000 0.00000 -0.01967 0.04417 7 R7 0.48764 0.48764 -0.01471 0.04704 8 R8 -0.00146 -0.00146 0.00288 0.05301 9 R9 -0.00108 -0.00108 0.00968 0.05530 10 R10 -0.00412 -0.00412 -0.01089 0.05603 11 R11 -0.00108 -0.00108 -0.02710 0.05762 12 R12 -0.00146 -0.00146 -0.02092 0.05998 13 R13 0.05408 0.05408 -0.00435 0.06020 14 R14 0.00000 0.00000 -0.00306 0.00656 15 R15 0.00108 0.00108 0.03458 0.06969 16 R16 0.00146 0.00146 -0.00083 0.07417 17 A1 0.03629 0.03629 -0.00221 0.09034 18 A2 -0.12444 -0.12444 0.00140 0.09352 19 A3 -0.03591 -0.03591 -0.02941 0.09417 20 A4 0.02695 0.02695 -0.00485 0.09717 21 A5 0.03326 0.03326 -0.04936 0.11248 22 A6 0.06378 0.06378 -0.01266 0.11303 23 A7 0.09111 0.09111 -0.00205 0.11976 24 A8 -0.02674 -0.02674 -0.00609 0.12430 25 A9 -0.04638 -0.04638 0.00917 0.13536 26 A10 -0.10917 -0.10917 -0.00460 0.18541 27 A11 0.13186 0.13186 0.00106 0.18762 28 A12 0.07142 0.07142 0.10610 0.22935 29 A13 0.03906 0.03906 -0.00056 0.30595 30 A14 -0.05807 -0.05807 0.00965 0.31445 31 A15 -0.07396 -0.07396 -0.00664 0.33714 32 A16 -0.09901 -0.09901 -0.00090 0.33714 33 A17 0.02244 0.02244 -0.00835 0.33908 34 A18 0.01197 0.01197 -0.00049 0.33908 35 A19 -0.03671 -0.03671 -0.00062 0.34598 36 A20 0.08445 0.08445 -0.00062 0.34598 37 A21 0.02462 0.02462 -0.00148 0.34986 38 A22 -0.04400 -0.04400 -0.00004 0.34986 39 A23 0.01857 0.01857 0.00501 0.35180 40 A24 0.07276 0.07276 0.00112 0.35180 41 A25 0.11246 0.11246 0.00718 0.85407 42 A26 0.07331 0.07331 0.20428 0.88505 43 A27 -0.00044 -0.00044 0.000001000.00000 44 A28 -0.13822 -0.13822 0.000001000.00000 45 A29 -0.18336 -0.18336 0.000001000.00000 46 A30 0.13909 0.13909 0.000001000.00000 47 D1 0.02935 0.02935 0.000001000.00000 48 D2 0.05175 0.05175 0.000001000.00000 49 D3 -0.00854 -0.00854 0.000001000.00000 50 D4 0.01386 0.01386 0.000001000.00000 51 D5 -0.00837 -0.00837 0.000001000.00000 52 D6 0.01403 0.01403 0.000001000.00000 53 D7 0.05178 0.05178 0.000001000.00000 54 D8 0.10643 0.10643 0.000001000.00000 55 D9 -0.11481 -0.11481 0.000001000.00000 56 D10 0.17063 0.17063 0.000001000.00000 57 D11 0.22528 0.22528 0.000001000.00000 58 D12 0.00404 0.00404 0.000001000.00000 59 D13 0.05253 0.05253 0.000001000.00000 60 D14 0.10718 0.10718 0.000001000.00000 61 D15 -0.11406 -0.11406 0.000001000.00000 62 D16 0.10685 0.10685 0.000001000.00000 63 D17 0.03770 0.03770 0.000001000.00000 64 D18 0.00848 0.00848 0.000001000.00000 65 D19 0.11086 0.11086 0.000001000.00000 66 D20 0.04170 0.04170 0.000001000.00000 67 D21 0.01249 0.01249 0.000001000.00000 68 D22 -0.13191 -0.13191 0.000001000.00000 69 D23 -0.23103 -0.23103 0.000001000.00000 70 D24 -0.18298 -0.18298 0.000001000.00000 71 D25 -0.00887 -0.00887 0.000001000.00000 72 D26 -0.10800 -0.10800 0.000001000.00000 73 D27 -0.05995 -0.05995 0.000001000.00000 74 D28 -0.10648 -0.10648 0.000001000.00000 75 D29 -0.20560 -0.20560 0.000001000.00000 76 D30 -0.15755 -0.15755 0.000001000.00000 77 D31 0.01232 0.01232 0.000001000.00000 78 D32 -0.05533 -0.05533 0.000001000.00000 79 D33 0.07840 0.07840 0.000001000.00000 80 D34 0.01076 0.01076 0.000001000.00000 81 D35 0.02064 0.02064 0.000001000.00000 82 D36 -0.04701 -0.04701 0.000001000.00000 83 D37 -0.11146 -0.11146 0.000001000.00000 84 D38 -0.05326 -0.05326 0.000001000.00000 85 D39 -0.03665 -0.03665 0.000001000.00000 86 D40 -0.08090 -0.08090 0.000001000.00000 87 D41 -0.02271 -0.02271 0.000001000.00000 88 D42 -0.00610 -0.00610 0.000001000.00000 RFO step: Lambda0=8.991427620D-02 Lambda=-1.15419583D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.200 Iteration 1 RMS(Cart)= 0.04381782 RMS(Int)= 0.00140238 Iteration 2 RMS(Cart)= 0.00167979 RMS(Int)= 0.00052308 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00052308 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32208 0.28205 0.00000 0.02580 0.02579 2.34788 R2 4.15740 -0.03279 0.00000 -0.17316 -0.17363 3.98377 R3 2.05384 0.00716 0.00000 0.00211 0.00211 2.05595 R4 2.05698 -0.00217 0.00000 -0.00005 -0.00005 2.05693 R5 2.84254 0.02508 0.00000 -0.01044 -0.01051 2.83203 R6 2.06333 -0.00124 0.00000 -0.00027 -0.00027 2.06306 R7 4.15740 -0.05287 0.00000 0.15929 0.15976 4.31715 R8 2.07815 -0.00937 0.00000 -0.00265 -0.00265 2.07550 R9 2.07486 -0.01176 0.00000 -0.00301 -0.00301 2.07185 R10 2.84254 0.02508 0.00000 0.00268 0.00309 2.84563 R11 2.07486 -0.01176 0.00000 -0.00301 -0.00301 2.07185 R12 2.07815 -0.00937 0.00000 -0.00265 -0.00265 2.07550 R13 2.32205 0.28209 0.00000 0.04901 0.04856 2.37061 R14 2.06333 -0.00124 0.00000 -0.00027 -0.00027 2.06306 R15 2.05698 -0.00217 0.00000 -0.00005 -0.00005 2.05693 R16 2.05384 0.00716 0.00000 0.00211 0.00211 2.05595 A1 2.06226 -0.08649 0.00000 -0.00924 -0.00895 2.05330 A2 1.75455 0.06709 0.00000 -0.02420 -0.02463 1.72992 A3 1.85248 0.05398 0.00000 0.00560 0.00575 1.85823 A4 1.93186 -0.00842 0.00000 0.00200 0.00215 1.93401 A5 1.83783 -0.02046 0.00000 0.00266 0.00205 1.83988 A6 2.03294 -0.00575 0.00000 0.02408 0.02410 2.05704 A7 1.77319 0.11262 0.00000 0.07087 0.07107 1.84426 A8 1.83391 0.00471 0.00000 -0.00154 -0.00054 1.83337 A9 2.01985 -0.03695 0.00000 -0.02672 -0.02800 1.99184 A10 1.96655 -0.01662 0.00000 -0.05334 -0.05339 1.91316 A11 1.91609 0.01933 0.00000 0.06285 0.06290 1.97899 A12 1.91523 0.01192 0.00000 0.03465 0.03298 1.94821 A13 1.88828 -0.01471 0.00000 0.01278 0.01327 1.90156 A14 1.91307 -0.00213 0.00000 -0.02825 -0.02749 1.88558 A15 1.86150 0.00295 0.00000 -0.02773 -0.02884 1.83266 A16 1.96655 -0.01662 0.00000 -0.04968 -0.04951 1.91704 A17 1.91307 -0.00214 0.00000 0.00449 0.00373 1.91680 A18 1.88828 -0.01471 0.00000 0.00174 0.00205 1.89033 A19 1.91523 0.01192 0.00000 -0.00974 -0.01049 1.90475 A20 1.91609 0.01933 0.00000 0.04433 0.04419 1.96028 A21 1.86150 0.00295 0.00000 0.01256 0.01249 1.87399 A22 1.77320 0.11262 0.00000 0.01631 0.01560 1.78880 A23 2.01984 -0.03695 0.00000 0.00002 -0.00080 2.01905 A24 1.83390 0.00471 0.00000 0.03948 0.03957 1.87346 A25 2.06225 -0.08650 0.00000 0.02093 0.02082 2.08307 A26 1.83784 -0.02046 0.00000 0.01902 0.01905 1.85690 A27 1.93186 -0.00842 0.00000 -0.00898 -0.00888 1.92298 A28 1.85247 0.05398 0.00000 -0.03628 -0.03655 1.81592 A29 1.75455 0.06709 0.00000 -0.04737 -0.04718 1.70738 A30 2.03294 -0.00575 0.00000 0.05469 0.05370 2.08664 D1 0.98098 -0.01429 0.00000 0.01158 0.01071 0.99169 D2 -1.12992 -0.02437 0.00000 0.01089 0.00986 -1.12006 D3 3.08352 -0.02171 0.00000 -0.00850 -0.00864 3.07487 D4 0.97261 -0.03179 0.00000 -0.00918 -0.00949 0.96313 D5 -1.07511 0.02387 0.00000 0.00954 0.00920 -1.06591 D6 3.09717 0.01379 0.00000 0.00885 0.00836 3.10553 D7 0.00000 0.00000 0.00000 0.02091 0.02069 0.02070 D8 -2.06383 -0.00204 0.00000 0.04056 0.04064 -2.02319 D9 2.00828 0.02412 0.00000 -0.03434 -0.03445 1.97383 D10 -2.00827 -0.02412 0.00000 0.05739 0.05706 -1.95121 D11 2.21108 -0.02616 0.00000 0.07704 0.07700 2.28808 D12 0.00000 0.00000 0.00000 0.00214 0.00191 0.00192 D13 2.06384 0.00204 0.00000 0.02458 0.02424 2.08809 D14 0.00001 0.00000 0.00000 0.04422 0.04418 0.04420 D15 -2.21107 0.02616 0.00000 -0.03068 -0.03090 -2.24197 D16 -0.91746 -0.03892 0.00000 0.03235 0.03157 -0.88588 D17 -3.02324 -0.02266 0.00000 0.00768 0.00823 -3.01501 D18 1.21941 -0.04452 0.00000 -0.01573 -0.01683 1.20258 D19 1.05790 0.01974 0.00000 0.06242 0.06156 1.11946 D20 -1.04789 0.03600 0.00000 0.03774 0.03822 -1.00967 D21 -3.08841 0.01414 0.00000 0.01433 0.01316 -3.07526 D22 0.00000 0.00000 0.00000 -0.05456 -0.05423 -0.05423 D23 2.13808 0.00231 0.00000 -0.09804 -0.09737 2.04071 D24 -2.12164 -0.00350 0.00000 -0.07970 -0.07925 -2.20090 D25 2.12164 0.00350 0.00000 -0.00079 -0.00108 2.12057 D26 -2.02346 0.00581 0.00000 -0.04426 -0.04422 -2.06768 D27 0.00000 0.00000 0.00000 -0.02593 -0.02610 -0.02610 D28 -2.13808 -0.00232 0.00000 -0.04191 -0.04259 -2.18067 D29 0.00000 0.00000 0.00000 -0.08538 -0.08573 -0.08573 D30 2.02346 -0.00581 0.00000 -0.06705 -0.06761 1.95585 D31 0.91747 0.03891 0.00000 0.01800 0.01877 0.93623 D32 -1.05787 -0.01974 0.00000 -0.03898 -0.03819 -1.09606 D33 -1.21940 0.04452 0.00000 0.05358 0.05338 -1.16602 D34 3.08844 -0.01414 0.00000 -0.00340 -0.00357 3.08487 D35 3.02326 0.02265 0.00000 0.01811 0.01787 3.04113 D36 1.04791 -0.03601 0.00000 -0.03887 -0.03908 1.00883 D37 -0.98098 0.01429 0.00000 -0.04567 -0.04563 -1.02662 D38 1.07512 -0.02387 0.00000 -0.03591 -0.03662 1.03849 D39 -3.08351 0.02171 0.00000 -0.01094 -0.01086 -3.09437 D40 1.12991 0.02437 0.00000 -0.02270 -0.02216 1.10775 D41 -3.09717 -0.01379 0.00000 -0.01293 -0.01315 -3.11033 D42 -0.97262 0.03179 0.00000 0.01204 0.01261 -0.96001 Item Value Threshold Converged? Maximum Force 0.282092 0.000450 NO RMS Force 0.052911 0.000300 NO Maximum Displacement 0.125021 0.001800 NO RMS Displacement 0.043632 0.001200 NO Predicted change in Energy=-2.196868D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.082414 -2.418006 -2.355413 2 6 0 -0.090940 -1.827924 -1.894489 3 6 0 0.473660 -2.741109 -0.848896 4 6 0 -1.186667 -3.390823 0.579497 5 6 0 -2.475239 -2.704046 0.211418 6 6 0 -2.596704 -2.988612 -1.004300 7 1 0 -1.440913 -1.647765 -3.035020 8 1 0 -0.478926 -0.886010 -1.501896 9 1 0 -2.470880 -1.615301 0.291918 10 1 0 -2.627628 -4.076554 -1.019127 11 1 0 -3.505653 -2.423206 -1.198687 12 1 0 -0.715221 -3.347022 -2.787724 13 1 0 1.287366 -2.287463 -0.267201 14 1 0 0.911083 -3.642791 -1.293491 15 1 0 -1.327369 -4.476327 0.516892 16 1 0 -0.869256 -3.159924 1.605274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.242444 0.000000 3 C 2.189830 1.498647 0.000000 4 C 3.093693 3.124720 2.284539 0.000000 5 C 2.934349 3.299593 3.133951 1.505843 0.000000 6 C 2.108121 2.901463 3.084241 2.158330 1.254472 7 H 1.087960 1.776427 3.104855 4.020898 3.567200 8 H 1.854643 1.091726 2.185227 3.332744 3.197806 9 H 3.095243 3.238780 3.352494 2.210064 1.091726 10 H 2.631374 3.501055 3.380885 2.258803 1.849660 11 H 2.685169 3.535359 4.007287 3.078298 1.768903 12 H 1.088483 1.869559 2.353640 3.400346 3.536373 13 H 3.161254 2.181506 1.098309 2.838158 3.815733 14 H 2.569399 2.158470 1.096373 2.823495 3.822718 15 H 3.542150 3.789136 2.849573 1.096374 2.133518 16 H 4.035210 3.824701 2.828742 1.098309 2.174820 6 7 8 9 10 6 C 0.000000 7 H 2.693983 0.000000 8 H 3.025478 1.963711 0.000000 9 H 1.892615 3.482872 2.778041 0.000000 10 H 1.088483 3.372111 3.876797 2.793058 0.000000 11 H 1.087961 2.869944 3.408222 1.986295 1.880620 12 H 2.617067 1.864205 2.786713 3.945300 2.705080 13 H 4.015087 3.938723 2.570667 3.858605 4.369602 14 H 3.579966 3.541883 3.094414 4.249931 3.575739 15 H 2.477606 4.541997 4.205441 3.089288 2.051791 16 H 3.134214 4.913832 3.870083 2.583788 3.289310 11 12 13 14 15 11 H 0.000000 12 H 3.341405 0.000000 13 H 4.884581 3.389108 0.000000 14 H 4.583005 2.228245 1.741199 0.000000 15 H 3.450136 3.545496 3.498967 2.997155 0.000000 16 H 3.918614 4.399677 2.986365 3.435929 1.768434 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 1.066100 -1.022420 0.267216 2 6 0 1.646539 -0.157185 -0.409634 3 6 0 1.137009 1.159350 0.093415 4 6 0 -1.147120 1.134778 0.129045 5 6 0 -1.652966 -0.168294 -0.431032 6 6 0 -1.042007 -1.016886 0.262019 7 1 0 1.451510 -1.913137 -0.224455 8 1 0 1.373149 -0.375796 -1.443719 9 1 0 -1.404667 -0.362172 -1.476319 10 1 0 -1.351130 -0.796749 1.282204 11 1 0 -1.418423 -1.910229 -0.231852 12 1 0 1.353381 -0.848323 1.302569 13 1 0 1.475207 2.015459 -0.505736 14 1 0 1.490144 1.367394 1.110297 15 1 0 -1.504130 1.245660 1.159717 16 1 0 -1.510379 2.001832 -0.438884 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3310566 3.1378344 2.2785636 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4824905650 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Friday\boatTS_QST3_altgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.002896 -0.000830 -0.002624 Ang= -0.46 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724608. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.339960069 A.U. after 14 cycles NFock= 14 Conv=0.54D-08 -V/T= 1.9983 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 -0.104496895 -0.057368534 -0.180922617 2 6 0.086513250 0.045119580 0.219354946 3 6 0.044940427 0.021489978 0.011631587 4 6 -0.001816538 0.013198218 0.058684273 5 6 0.177257924 0.070295814 0.116539013 6 6 -0.138148060 -0.056304474 -0.128286284 7 1 -0.050492275 -0.028282517 -0.012982519 8 1 0.041699924 0.018378318 -0.005618800 9 1 -0.014143673 -0.005755127 0.038831881 10 1 0.005248771 0.003762056 -0.048389506 11 1 -0.000582866 -0.010745671 -0.062069269 12 1 -0.040985456 -0.014361051 0.001036753 13 1 -0.016125900 -0.005936995 0.009123343 14 1 -0.019207782 -0.002667588 0.009733731 15 1 0.016510373 0.009345677 -0.012160987 16 1 0.013828777 -0.000167683 -0.014505545 ------------------------------------------------------------------- Cartesian Forces: Max 0.219354946 RMS 0.067212230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.259683453 RMS 0.047457206 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.00802 0.01221 0.01228 0.02069 0.03049 Eigenvalues --- 0.04501 0.04687 0.04734 0.05026 0.05532 Eigenvalues --- 0.05549 0.05924 0.06039 0.06399 0.06931 Eigenvalues --- 0.07457 0.08767 0.08886 0.09320 0.09766 Eigenvalues --- 0.11372 0.11473 0.12049 0.12265 0.13480 Eigenvalues --- 0.18621 0.18818 0.23716 0.30538 0.31825 Eigenvalues --- 0.33710 0.33714 0.33907 0.33916 0.34597 Eigenvalues --- 0.34598 0.34985 0.34986 0.35179 0.35185 Eigenvalues --- 0.85282 0.885811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D26 D29 D27 D25 D23 1 0.32493 0.31470 0.26763 0.26742 0.26378 D30 D28 R7 D24 D22 1 0.25740 0.25719 -0.22471 0.20648 0.20627 QST in optimization variable space. Eigenvectors 1 and 2 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04058 0.04058 -0.05408 0.01221 2 R2 -0.44384 -0.44384 0.01364 -0.00802 3 R3 0.00167 0.00167 -0.00354 0.01228 4 R4 0.00126 0.00126 0.00631 0.02069 5 R5 -0.02800 -0.02800 0.00114 0.03049 6 R6 0.00001 0.00001 0.00490 0.04501 7 R7 0.56517 0.56517 -0.01481 0.04687 8 R8 -0.00166 -0.00166 0.02630 0.04734 9 R9 -0.00120 -0.00120 -0.00774 0.05026 10 R10 -0.01867 -0.01867 -0.00762 0.05532 11 R11 -0.00120 -0.00120 0.03126 0.05549 12 R12 -0.00166 -0.00166 -0.01869 0.05924 13 R13 0.01427 0.01427 0.00063 0.06039 14 R14 0.00001 0.00001 0.00083 0.06399 15 R15 0.00126 0.00126 0.02746 0.06931 16 R16 0.00167 0.00167 0.00671 0.07457 17 A1 0.10370 0.10370 -0.00539 0.08767 18 A2 -0.18058 -0.18058 -0.01947 0.08886 19 A3 -0.10984 -0.10984 -0.01017 0.09320 20 A4 0.01839 0.01839 -0.00553 0.09766 21 A5 0.05113 0.05113 -0.02457 0.11372 22 A6 0.11690 0.11690 -0.03980 0.11473 23 A7 0.01151 0.01151 -0.00066 0.12049 24 A8 0.04768 0.04768 0.00101 0.12265 25 A9 -0.01663 -0.01663 0.00876 0.13480 26 A10 -0.12100 -0.12100 -0.01539 0.18621 27 A11 0.13965 0.13965 -0.00197 0.18818 28 A12 -0.00061 -0.00061 0.09366 0.23716 29 A13 0.01986 0.01986 0.00163 0.30538 30 A14 -0.00711 -0.00711 0.01007 0.31825 31 A15 -0.03064 -0.03064 -0.00677 0.33710 32 A16 -0.11184 -0.11184 -0.00007 0.33714 33 A17 -0.03640 -0.03640 -0.00210 0.33907 34 A18 0.03830 0.03830 -0.00784 0.33916 35 A19 0.02675 0.02675 -0.00098 0.34597 36 A20 0.11147 0.11147 -0.00034 0.34598 37 A21 -0.02848 -0.02848 -0.00150 0.34985 38 A22 0.04228 0.04228 -0.00061 0.34986 39 A23 -0.01464 -0.01464 0.00118 0.35179 40 A24 0.01058 0.01058 0.00450 0.35185 41 A25 0.06070 0.06070 0.00856 0.85282 42 A26 0.06857 0.06857 0.18238 0.88581 43 A27 0.02182 0.02182 0.000001000.00000 44 A28 -0.09558 -0.09558 0.000001000.00000 45 A29 -0.17095 -0.17095 0.000001000.00000 46 A30 0.10619 0.10619 0.000001000.00000 47 D1 0.07278 0.07278 0.000001000.00000 48 D2 0.06296 0.06296 0.000001000.00000 49 D3 0.02015 0.02015 0.000001000.00000 50 D4 0.01033 0.01033 0.000001000.00000 51 D5 0.02597 0.02597 0.000001000.00000 52 D6 0.01616 0.01616 0.000001000.00000 53 D7 0.02923 0.02923 0.000001000.00000 54 D8 0.06262 0.06262 0.000001000.00000 55 D9 -0.13966 -0.13966 0.000001000.00000 56 D10 0.18384 0.18384 0.000001000.00000 57 D11 0.21723 0.21723 0.000001000.00000 58 D12 0.01495 0.01495 0.000001000.00000 59 D13 -0.01100 -0.01100 0.000001000.00000 60 D14 0.02239 0.02239 0.000001000.00000 61 D15 -0.17989 -0.17989 0.000001000.00000 62 D16 0.02607 0.02607 0.000001000.00000 63 D17 -0.00732 -0.00732 0.000001000.00000 64 D18 -0.06296 -0.06296 0.000001000.00000 65 D19 0.08243 0.08243 0.000001000.00000 66 D20 0.04904 0.04904 0.000001000.00000 67 D21 -0.00660 -0.00660 0.000001000.00000 68 D22 0.06352 0.06352 0.000001000.00000 69 D23 0.00386 0.00386 0.000001000.00000 70 D24 -0.02854 -0.02854 0.000001000.00000 71 D25 0.17138 0.17138 0.000001000.00000 72 D26 0.11172 0.11172 0.000001000.00000 73 D27 0.07932 0.07932 0.000001000.00000 74 D28 0.14183 0.14183 0.000001000.00000 75 D29 0.08217 0.08217 0.000001000.00000 76 D30 0.04977 0.04977 0.000001000.00000 77 D31 -0.06897 -0.06897 0.000001000.00000 78 D32 -0.10203 -0.10203 0.000001000.00000 79 D33 0.02780 0.02780 0.000001000.00000 80 D34 -0.00525 -0.00525 0.000001000.00000 81 D35 -0.02384 -0.02384 0.000001000.00000 82 D36 -0.05690 -0.05690 0.000001000.00000 83 D37 -0.08514 -0.08514 0.000001000.00000 84 D38 -0.03505 -0.03505 0.000001000.00000 85 D39 -0.01802 -0.01802 0.000001000.00000 86 D40 -0.07550 -0.07550 0.000001000.00000 87 D41 -0.02541 -0.02541 0.000001000.00000 88 D42 -0.00838 -0.00838 0.000001000.00000 RFO step: Lambda0=6.053559482D-02 Lambda=-9.80722651D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.330 Iteration 1 RMS(Cart)= 0.05563745 RMS(Int)= 0.00197881 Iteration 2 RMS(Cart)= 0.00234526 RMS(Int)= 0.00080501 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00080500 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34788 0.25968 0.00000 0.05840 0.05840 2.40628 R2 3.98377 -0.03383 0.00000 -0.16618 -0.16674 3.81703 R3 2.05595 0.00472 0.00000 0.00351 0.00351 2.05945 R4 2.05693 -0.00198 0.00000 -0.00033 -0.00033 2.05660 R5 2.83203 0.00197 0.00000 0.00735 0.00746 2.83949 R6 2.06306 -0.00098 0.00000 -0.00047 -0.00047 2.06259 R7 4.31715 -0.04726 0.00000 0.13249 0.13305 4.45021 R8 2.07550 -0.00957 0.00000 -0.00338 -0.00338 2.07212 R9 2.07185 -0.00942 0.00000 -0.00486 -0.00486 2.06699 R10 2.84563 0.00517 0.00000 0.00691 0.00711 2.85275 R11 2.07185 -0.01068 0.00000 -0.00442 -0.00442 2.06743 R12 2.07550 -0.00959 0.00000 -0.00337 -0.00337 2.07213 R13 2.37061 0.24216 0.00000 0.04411 0.04357 2.41418 R14 2.06306 -0.00293 0.00000 0.00020 0.00020 2.06326 R15 2.05693 -0.00325 0.00000 0.00010 0.00010 2.05703 R16 2.05595 0.00599 0.00000 0.00308 0.00308 2.05903 A1 2.05330 -0.07530 0.00000 0.00205 0.00289 2.05620 A2 1.72992 0.06249 0.00000 -0.02791 -0.02813 1.70179 A3 1.85823 0.04830 0.00000 -0.01787 -0.01827 1.83997 A4 1.93401 -0.01084 0.00000 -0.00586 -0.00572 1.92829 A5 1.83988 -0.01865 0.00000 -0.00011 -0.00086 1.83902 A6 2.05704 -0.00617 0.00000 0.05158 0.05150 2.10854 A7 1.84426 0.09349 0.00000 0.05276 0.05089 1.89515 A8 1.83337 0.01012 0.00000 0.04764 0.04856 1.88193 A9 1.99184 -0.03410 0.00000 -0.01487 -0.01770 1.97414 A10 1.91316 -0.00896 0.00000 -0.06061 -0.06099 1.85217 A11 1.97899 0.00970 0.00000 0.07809 0.07859 2.05758 A12 1.94821 0.01044 0.00000 -0.00621 -0.00804 1.94017 A13 1.90156 -0.01385 0.00000 -0.00026 0.00015 1.90170 A14 1.88558 -0.00392 0.00000 -0.00448 -0.00455 1.88103 A15 1.83266 0.00615 0.00000 -0.00675 -0.00721 1.82544 A16 1.91704 -0.01675 0.00000 -0.05011 -0.04998 1.86706 A17 1.91680 -0.00171 0.00000 -0.02670 -0.02629 1.89051 A18 1.89033 -0.01433 0.00000 0.01015 0.01063 1.90097 A19 1.90475 0.01143 0.00000 0.02684 0.02570 1.93045 A20 1.96028 0.01832 0.00000 0.05569 0.05515 2.01543 A21 1.87399 0.00312 0.00000 -0.01661 -0.01750 1.85648 A22 1.78880 0.10141 0.00000 0.08546 0.08550 1.87430 A23 2.01905 -0.03663 0.00000 -0.02548 -0.02824 1.99081 A24 1.87346 0.00523 0.00000 0.01603 0.01627 1.88973 A25 2.08307 -0.07868 0.00000 -0.02443 -0.02456 2.05851 A26 1.85690 -0.02164 0.00000 0.00641 0.00578 1.86268 A27 1.92298 -0.01245 0.00000 -0.00145 -0.00179 1.92119 A28 1.81592 0.05233 0.00000 0.00218 0.00238 1.81831 A29 1.70738 0.06740 0.00000 -0.02729 -0.02790 1.67948 A30 2.08664 -0.00575 0.00000 0.04331 0.04321 2.12984 D1 0.99169 -0.01177 0.00000 0.02684 0.02666 1.01835 D2 -1.12006 -0.02275 0.00000 -0.00484 -0.00651 -1.12657 D3 3.07487 -0.01792 0.00000 0.00135 0.00191 3.07679 D4 0.96313 -0.02889 0.00000 -0.03033 -0.03126 0.93187 D5 -1.06591 0.02205 0.00000 0.03912 0.03958 -1.02633 D6 3.10553 0.01107 0.00000 0.00743 0.00641 3.11194 D7 0.02070 -0.00236 0.00000 0.02728 0.02763 0.04833 D8 -2.02319 -0.00499 0.00000 0.03453 0.03513 -1.98806 D9 1.97383 0.02727 0.00000 -0.02463 -0.02412 1.94971 D10 -1.95121 -0.02756 0.00000 0.06640 0.06617 -1.88505 D11 2.28808 -0.03019 0.00000 0.07365 0.07366 2.36175 D12 0.00192 0.00206 0.00000 0.01449 0.01441 0.01633 D13 2.08809 0.00045 0.00000 0.00559 0.00543 2.09352 D14 0.04420 -0.00218 0.00000 0.01284 0.01293 0.05712 D15 -2.24197 0.03007 0.00000 -0.04632 -0.04632 -2.28829 D16 -0.88588 -0.03691 0.00000 -0.03905 -0.04109 -0.92697 D17 -3.01501 -0.01918 0.00000 -0.04822 -0.04801 -3.06302 D18 1.20258 -0.04108 0.00000 -0.08856 -0.08901 1.11358 D19 1.11946 0.01605 0.00000 0.04389 0.04179 1.16125 D20 -1.00967 0.03378 0.00000 0.03472 0.03486 -0.97480 D21 -3.07526 0.01188 0.00000 -0.00561 -0.00613 -3.08139 D22 -0.05423 0.00451 0.00000 0.07912 0.07821 0.02398 D23 2.04071 0.00708 0.00000 0.06422 0.06465 2.10536 D24 -2.20090 0.00166 0.00000 0.03530 0.03534 -2.16556 D25 2.12057 0.00143 0.00000 0.13650 0.13554 2.25610 D26 -2.06768 0.00400 0.00000 0.12160 0.12197 -1.94570 D27 -0.02610 -0.00142 0.00000 0.09268 0.09267 0.06657 D28 -2.18067 -0.00038 0.00000 0.12614 0.12484 -2.05583 D29 -0.08573 0.00218 0.00000 0.11124 0.11128 0.02555 D30 1.95585 -0.00324 0.00000 0.08232 0.08197 2.03782 D31 0.93623 0.03939 0.00000 -0.03336 -0.03294 0.90329 D32 -1.09606 -0.01476 0.00000 -0.09570 -0.09470 -1.19076 D33 -1.16602 0.04467 0.00000 0.01352 0.01392 -1.15210 D34 3.08487 -0.00948 0.00000 -0.04883 -0.04784 3.03703 D35 3.04113 0.02180 0.00000 -0.01822 -0.01911 3.02201 D36 1.00883 -0.03235 0.00000 -0.08056 -0.08088 0.92796 D37 -1.02662 0.01232 0.00000 -0.02479 -0.02434 -1.05095 D38 1.03849 -0.02128 0.00000 -0.02918 -0.02934 1.00915 D39 -3.09437 0.01587 0.00000 0.00777 0.00725 -3.08713 D40 1.10775 0.02447 0.00000 -0.00303 -0.00146 1.10629 D41 -3.11033 -0.00913 0.00000 -0.00743 -0.00646 -3.11679 D42 -0.96001 0.02803 0.00000 0.02953 0.03012 -0.92988 Item Value Threshold Converged? Maximum Force 0.259683 0.000450 NO RMS Force 0.047457 0.000300 NO Maximum Displacement 0.190772 0.001800 NO RMS Displacement 0.055699 0.001200 NO Predicted change in Energy=-4.310600D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.142137 -2.423671 -2.354583 2 6 0 -0.126030 -1.832413 -1.865339 3 6 0 0.516596 -2.740938 -0.855683 4 6 0 -1.190809 -3.367748 0.640197 5 6 0 -2.462831 -2.714976 0.155672 6 6 0 -2.596015 -3.009026 -1.080401 7 1 0 -1.493118 -1.606194 -2.984060 8 1 0 -0.463636 -0.886879 -1.437190 9 1 0 -2.469578 -1.627379 0.251501 10 1 0 -2.606638 -4.097398 -1.095968 11 1 0 -3.497591 -2.419881 -1.245558 12 1 0 -0.758344 -3.341618 -2.795593 13 1 0 1.366741 -2.351516 -0.283005 14 1 0 0.896736 -3.650926 -1.328778 15 1 0 -1.284578 -4.457529 0.617844 16 1 0 -0.884470 -3.104792 1.659695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.273349 0.000000 3 C 2.258042 1.502594 0.000000 4 C 3.140439 3.125494 2.354947 0.000000 5 C 2.851398 3.213105 3.146505 1.509608 0.000000 6 C 2.019886 2.846291 3.132206 2.250277 1.277529 7 H 1.089815 1.780910 3.139519 4.041003 3.468092 8 H 1.914080 1.091478 2.176359 3.316479 3.142600 9 H 3.031147 3.164691 3.373886 2.194360 1.091831 10 H 2.555433 3.446085 3.413548 2.356105 1.870393 11 H 2.603481 3.478027 4.045835 3.126623 1.766708 12 H 1.088307 1.882257 2.397820 3.462999 3.465244 13 H 3.254398 2.236428 1.096520 2.902773 3.871713 14 H 2.591415 2.154283 1.093803 2.883557 3.790289 15 H 3.604468 3.794689 2.891746 1.094037 2.153688 16 H 4.079797 3.823616 2.902155 1.096524 2.214783 6 7 8 9 10 6 C 0.000000 7 H 2.609260 0.000000 8 H 3.029497 1.992499 0.000000 9 H 1.923252 3.379760 2.724670 0.000000 10 H 1.088535 3.318270 3.875090 2.816993 0.000000 11 H 1.089591 2.775318 3.404660 1.981428 1.905318 12 H 2.535652 1.893966 2.820967 3.892520 2.622236 13 H 4.095314 4.003748 2.612965 3.940485 4.415513 14 H 3.559921 3.554193 3.082584 4.233686 3.539375 15 H 2.588835 4.598621 4.200793 3.090013 2.194240 16 H 3.232133 4.917388 3.832355 2.584246 3.397765 11 12 13 14 15 11 H 0.000000 12 H 3.279585 0.000000 13 H 4.959124 3.436479 0.000000 14 H 4.564265 2.233049 1.732920 0.000000 15 H 3.538602 3.629564 3.503757 3.032834 0.000000 16 H 3.967115 4.463360 3.067485 3.521638 1.753692 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 1.011107 -1.069824 0.249067 2 6 0 1.601755 -0.160955 -0.419147 3 6 0 1.183456 1.177906 0.119617 4 6 0 -1.171414 1.183425 0.101326 5 6 0 -1.611337 -0.166350 -0.411987 6 6 0 -1.008451 -1.053680 0.281738 7 1 0 1.376495 -1.924750 -0.319519 8 1 0 1.344525 -0.298893 -1.470874 9 1 0 -1.379838 -0.339329 -1.464880 10 1 0 -1.303417 -0.836624 1.306818 11 1 0 -1.398205 -1.913727 -0.261971 12 1 0 1.317524 -0.915137 1.281827 13 1 0 1.545844 2.074664 -0.396964 14 1 0 1.509637 1.306058 1.155757 15 1 0 -1.522867 1.339083 1.125614 16 1 0 -1.520392 2.045535 -0.479488 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0815642 3.2155218 2.2706270 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.2361978513 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.15D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Friday\boatTS_QST3_altgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 -0.005809 0.000022 0.003952 Ang= -0.81 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724499. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.382827620 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 1.9997 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 -0.074812676 -0.034118863 -0.134031526 2 6 0.080557176 0.019306102 0.211251817 3 6 0.030909770 0.026813483 -0.016767719 4 6 -0.031452757 0.011967953 0.037963085 5 6 0.180035461 0.059408868 0.115514012 6 6 -0.102930511 -0.044330656 -0.097817627 7 1 -0.047052647 -0.031353750 -0.017327810 8 1 0.034181181 0.013355891 -0.009384749 9 1 -0.014472233 -0.006458412 0.033328895 10 1 0.000784760 0.003938049 -0.044382113 11 1 -0.002596908 -0.015974166 -0.060812700 12 1 -0.039592394 -0.010606651 -0.004995723 13 1 -0.018278936 0.001415032 0.007022140 14 1 -0.019228986 -0.005399862 0.010667719 15 1 0.014810136 0.006884356 -0.015637073 16 1 0.009139565 0.005152625 -0.014590626 ------------------------------------------------------------------- Cartesian Forces: Max 0.211251817 RMS 0.059131828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.209478492 RMS 0.039499076 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.02641 -0.00034 0.01614 0.02082 0.03131 Eigenvalues --- 0.03980 0.04748 0.04830 0.05197 0.05501 Eigenvalues --- 0.05624 0.05835 0.06181 0.06318 0.06948 Eigenvalues --- 0.07438 0.08357 0.08424 0.09311 0.10121 Eigenvalues --- 0.11364 0.11601 0.12010 0.12222 0.13335 Eigenvalues --- 0.18460 0.19086 0.24646 0.30471 0.33180 Eigenvalues --- 0.33710 0.33715 0.33908 0.33979 0.34596 Eigenvalues --- 0.34605 0.34985 0.34988 0.35180 0.35219 Eigenvalues --- 0.84932 0.889771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D11 D15 D10 1 0.57556 -0.48031 0.22681 -0.19604 0.19431 A29 A2 D9 A10 A16 1 -0.18856 -0.18779 -0.16472 -0.12463 -0.11957 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03058 0.03058 -0.05868 -0.02641 2 R2 -0.48031 -0.48031 -0.00516 -0.00034 3 R3 0.00167 0.00167 0.00490 0.01614 4 R4 0.00130 0.00130 -0.00190 0.02082 5 R5 -0.02760 -0.02760 0.00016 0.03131 6 R6 0.00001 0.00001 -0.02822 0.03980 7 R7 0.57556 0.57556 -0.00397 0.04748 8 R8 -0.00166 -0.00166 0.00954 0.04830 9 R9 -0.00117 -0.00117 -0.00197 0.05197 10 R10 -0.02514 -0.02514 0.01079 0.05501 11 R11 -0.00117 -0.00117 -0.02703 0.05624 12 R12 -0.00166 -0.00166 -0.01199 0.05835 13 R13 0.02927 0.02927 0.00415 0.06181 14 R14 0.00000 0.00000 -0.00608 0.06318 15 R15 0.00129 0.00129 -0.02659 0.06948 16 R16 0.00167 0.00167 0.00108 0.07438 17 A1 0.08134 0.08134 -0.01032 0.08357 18 A2 -0.18779 -0.18779 -0.01607 0.08424 19 A3 -0.10257 -0.10257 -0.00107 0.09311 20 A4 0.01802 0.01802 0.00467 0.10121 21 A5 0.07063 0.07063 -0.00250 0.11364 22 A6 0.11276 0.11276 -0.03808 0.11601 23 A7 0.01403 0.01403 -0.00615 0.12010 24 A8 0.02345 0.02345 -0.00577 0.12222 25 A9 -0.01180 -0.01180 0.00674 0.13335 26 A10 -0.12463 -0.12463 0.00387 0.18460 27 A11 0.02818 0.02818 -0.00206 0.19086 28 A12 0.11189 0.11189 0.07679 0.24646 29 A13 0.03754 0.03754 -0.00054 0.30471 30 A14 -0.01805 -0.01805 0.00397 0.33180 31 A15 -0.03525 -0.03525 -0.00607 0.33710 32 A16 -0.11957 -0.11957 -0.00095 0.33715 33 A17 -0.02585 -0.02585 -0.00043 0.33908 34 A18 0.03572 0.03572 -0.00806 0.33979 35 A19 0.06114 0.06114 -0.00131 0.34596 36 A20 0.07739 0.07739 0.00015 0.34605 37 A21 -0.03234 -0.03234 -0.00173 0.34985 38 A22 0.01765 0.01765 -0.00016 0.34988 39 A23 -0.01020 -0.01020 0.00002 0.35180 40 A24 0.02036 0.02036 0.00407 0.35219 41 A25 0.08141 0.08141 0.00193 0.84932 42 A26 0.07266 0.07266 0.15076 0.88977 43 A27 0.01803 0.01803 0.000001000.00000 44 A28 -0.10579 -0.10579 0.000001000.00000 45 A29 -0.18856 -0.18856 0.000001000.00000 46 A30 0.10627 0.10627 0.000001000.00000 47 D1 0.09090 0.09090 0.000001000.00000 48 D2 0.08254 0.08254 0.000001000.00000 49 D3 0.02233 0.02233 0.000001000.00000 50 D4 0.01396 0.01396 0.000001000.00000 51 D5 0.02923 0.02923 0.000001000.00000 52 D6 0.02086 0.02086 0.000001000.00000 53 D7 0.01547 0.01547 0.000001000.00000 54 D8 0.04797 0.04797 0.000001000.00000 55 D9 -0.16472 -0.16472 0.000001000.00000 56 D10 0.19431 0.19431 0.000001000.00000 57 D11 0.22681 0.22681 0.000001000.00000 58 D12 0.01411 0.01411 0.000001000.00000 59 D13 -0.01585 -0.01585 0.000001000.00000 60 D14 0.01666 0.01666 0.000001000.00000 61 D15 -0.19604 -0.19604 0.000001000.00000 62 D16 0.01945 0.01945 0.000001000.00000 63 D17 0.05178 0.05178 0.000001000.00000 64 D18 -0.01621 -0.01621 0.000001000.00000 65 D19 0.05105 0.05105 0.000001000.00000 66 D20 0.08338 0.08338 0.000001000.00000 67 D21 0.01539 0.01539 0.000001000.00000 68 D22 0.01852 0.01852 0.000001000.00000 69 D23 0.01111 0.01111 0.000001000.00000 70 D24 -0.02209 -0.02209 0.000001000.00000 71 D25 -0.00524 -0.00524 0.000001000.00000 72 D26 -0.01265 -0.01265 0.000001000.00000 73 D27 -0.04585 -0.04585 0.000001000.00000 74 D28 -0.03703 -0.03703 0.000001000.00000 75 D29 -0.04444 -0.04444 0.000001000.00000 76 D30 -0.07764 -0.07764 0.000001000.00000 77 D31 -0.04422 -0.04422 0.000001000.00000 78 D32 -0.07581 -0.07581 0.000001000.00000 79 D33 0.02359 0.02359 0.000001000.00000 80 D34 -0.00800 -0.00800 0.000001000.00000 81 D35 -0.03721 -0.03721 0.000001000.00000 82 D36 -0.06880 -0.06880 0.000001000.00000 83 D37 -0.09402 -0.09402 0.000001000.00000 84 D38 -0.03349 -0.03349 0.000001000.00000 85 D39 -0.02498 -0.02498 0.000001000.00000 86 D40 -0.08357 -0.08357 0.000001000.00000 87 D41 -0.02304 -0.02304 0.000001000.00000 88 D42 -0.01452 -0.01452 0.000001000.00000 RFO step: Lambda0=4.694613564D-02 Lambda=-7.44439325D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.356 Iteration 1 RMS(Cart)= 0.05299108 RMS(Int)= 0.00164006 Iteration 2 RMS(Cart)= 0.00186195 RMS(Int)= 0.00060870 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00060870 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40628 0.20948 0.00000 0.04750 0.04718 2.45346 R2 3.81703 -0.03242 0.00000 -0.20002 -0.20033 3.61670 R3 2.05945 0.00164 0.00000 0.00068 0.00068 2.06014 R4 2.05660 -0.00299 0.00000 0.00001 0.00001 2.05661 R5 2.83949 -0.02744 0.00000 -0.03010 -0.03000 2.80950 R6 2.06259 -0.00268 0.00000 0.00018 0.00018 2.06278 R7 4.45021 -0.04121 0.00000 0.14267 0.14298 4.59319 R8 2.07212 -0.01000 0.00000 -0.00473 -0.00473 2.06739 R9 2.06699 -0.00680 0.00000 -0.00249 -0.00249 2.06449 R10 2.85275 -0.02628 0.00000 -0.02186 -0.02183 2.83092 R11 2.06743 -0.00781 0.00000 -0.00437 -0.00437 2.06306 R12 2.07213 -0.00978 0.00000 -0.00481 -0.00481 2.06732 R13 2.41418 0.20475 0.00000 0.04616 0.04619 2.46037 R14 2.06326 -0.00342 0.00000 -0.00282 -0.00282 2.06044 R15 2.05703 -0.00331 0.00000 -0.00196 -0.00196 2.05507 R16 2.05903 0.00273 0.00000 0.00249 0.00249 2.06152 A1 2.05620 -0.05897 0.00000 -0.00702 -0.00674 2.04945 A2 1.70179 0.05653 0.00000 -0.01351 -0.01400 1.68779 A3 1.83997 0.04115 0.00000 -0.00454 -0.00446 1.83551 A4 1.92829 -0.01363 0.00000 -0.01453 -0.01444 1.91385 A5 1.83902 -0.01796 0.00000 0.00998 0.00958 1.84861 A6 2.10854 -0.00714 0.00000 0.02892 0.02899 2.13753 A7 1.89515 0.07000 0.00000 0.04824 0.04834 1.94349 A8 1.88193 0.01118 0.00000 0.03255 0.03230 1.91423 A9 1.97414 -0.02909 0.00000 -0.01438 -0.01663 1.95751 A10 1.85217 -0.00635 0.00000 -0.04711 -0.04708 1.80509 A11 2.05758 0.00508 0.00000 -0.00478 -0.00587 2.05171 A12 1.94017 0.00940 0.00000 0.06070 0.06061 2.00078 A13 1.90170 -0.01260 0.00000 0.00516 0.00444 1.90614 A14 1.88103 -0.00462 0.00000 -0.01620 -0.01504 1.86599 A15 1.82544 0.00790 0.00000 0.00147 0.00105 1.82649 A16 1.86706 -0.00809 0.00000 -0.06557 -0.06543 1.80163 A17 1.89051 -0.00508 0.00000 -0.01498 -0.01385 1.87666 A18 1.90097 -0.01281 0.00000 0.00485 0.00510 1.90607 A19 1.93045 0.01005 0.00000 0.03324 0.03142 1.96188 A20 2.01543 0.00879 0.00000 0.04286 0.04253 2.05796 A21 1.85648 0.00603 0.00000 -0.00285 -0.00389 1.85260 A22 1.87430 0.07396 0.00000 0.05006 0.04878 1.92307 A23 1.99081 -0.02967 0.00000 -0.01570 -0.01702 1.97379 A24 1.88973 0.00882 0.00000 0.02149 0.02224 1.91198 A25 2.05851 -0.06177 0.00000 -0.00384 -0.00292 2.05559 A26 1.86268 -0.01833 0.00000 0.00179 0.00133 1.86401 A27 1.92119 -0.01533 0.00000 -0.01889 -0.01879 1.90240 A28 1.81831 0.04291 0.00000 0.00444 0.00402 1.82232 A29 1.67948 0.06072 0.00000 -0.00292 -0.00319 1.67629 A30 2.12984 -0.00664 0.00000 0.02077 0.02088 2.15072 D1 1.01835 -0.00746 0.00000 0.04890 0.04879 1.06714 D2 -1.12657 -0.02098 0.00000 0.01758 0.01656 -1.11001 D3 3.07679 -0.01154 0.00000 0.01932 0.01959 3.09638 D4 0.93187 -0.02506 0.00000 -0.01200 -0.01264 0.91923 D5 -1.02633 0.01938 0.00000 0.04362 0.04379 -0.98254 D6 3.11194 0.00586 0.00000 0.01230 0.01156 3.12349 D7 0.04833 -0.00219 0.00000 -0.03878 -0.03911 0.00922 D8 -1.98806 -0.00634 0.00000 -0.04350 -0.04349 -2.03155 D9 1.94971 0.02910 0.00000 -0.05763 -0.05742 1.89229 D10 -1.88505 -0.02955 0.00000 -0.00703 -0.00753 -1.89258 D11 2.36175 -0.03370 0.00000 -0.01175 -0.01191 2.34984 D12 0.01633 0.00174 0.00000 -0.02588 -0.02583 -0.00950 D13 2.09352 0.00272 0.00000 -0.04129 -0.04169 2.05182 D14 0.05712 -0.00143 0.00000 -0.04600 -0.04607 0.01105 D15 -2.28829 0.03401 0.00000 -0.06013 -0.06000 -2.34829 D16 -0.92697 -0.03373 0.00000 0.00766 0.00787 -0.91910 D17 -3.06302 -0.01540 0.00000 0.04226 0.04239 -3.02063 D18 1.11358 -0.03802 0.00000 -0.00741 -0.00794 1.10564 D19 1.16125 0.00976 0.00000 0.07243 0.07231 1.23356 D20 -0.97480 0.02808 0.00000 0.10702 0.10684 -0.86797 D21 -3.08139 0.00546 0.00000 0.05735 0.05651 -3.02489 D22 0.02398 0.00158 0.00000 -0.04196 -0.04145 -0.01747 D23 2.10536 0.00628 0.00000 -0.04679 -0.04584 2.05951 D24 -2.16556 0.00391 0.00000 -0.05562 -0.05515 -2.22071 D25 2.25610 -0.00434 0.00000 -0.07569 -0.07565 2.18046 D26 -1.94570 0.00036 0.00000 -0.08053 -0.08005 -2.02575 D27 0.06657 -0.00201 0.00000 -0.08935 -0.08936 -0.02279 D28 -2.05583 -0.00369 0.00000 -0.07966 -0.07990 -2.13572 D29 0.02555 0.00101 0.00000 -0.08450 -0.08429 -0.05874 D30 2.03782 -0.00136 0.00000 -0.09333 -0.09360 1.94422 D31 0.90329 0.03316 0.00000 0.03336 0.03440 0.93770 D32 -1.19076 -0.01105 0.00000 -0.01881 -0.01783 -1.20860 D33 -1.15210 0.03854 0.00000 0.07167 0.07286 -1.07924 D34 3.03703 -0.00568 0.00000 0.01950 0.02062 3.05765 D35 3.02201 0.01639 0.00000 0.01856 0.01817 3.04019 D36 0.92796 -0.02782 0.00000 -0.03360 -0.03407 0.89389 D37 -1.05095 0.00632 0.00000 -0.03036 -0.03019 -1.08114 D38 1.00915 -0.02047 0.00000 -0.02700 -0.02721 0.98194 D39 -3.08713 0.00929 0.00000 -0.00437 -0.00465 -3.09177 D40 1.10629 0.02039 0.00000 -0.00629 -0.00536 1.10093 D41 -3.11679 -0.00640 0.00000 -0.00294 -0.00239 -3.11918 D42 -0.92988 0.02335 0.00000 0.01970 0.02018 -0.90970 Item Value Threshold Converged? Maximum Force 0.209478 0.000450 NO RMS Force 0.039499 0.000300 NO Maximum Displacement 0.167191 0.001800 NO RMS Displacement 0.052998 0.001200 NO Predicted change in Energy=-3.600546D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.200191 -2.465953 -2.345425 2 6 0 -0.165997 -1.857669 -1.849379 3 6 0 0.546926 -2.715723 -0.866615 4 6 0 -1.210185 -3.393388 0.670004 5 6 0 -2.423647 -2.700349 0.130206 6 6 0 -2.582583 -2.988722 -1.129440 7 1 0 -1.549464 -1.639143 -2.964197 8 1 0 -0.473201 -0.903835 -1.416524 9 1 0 -2.388758 -1.617742 0.255044 10 1 0 -2.629162 -4.074931 -1.154649 11 1 0 -3.452709 -2.349318 -1.284763 12 1 0 -0.810951 -3.389470 -2.769724 13 1 0 1.365956 -2.263042 -0.299925 14 1 0 0.973106 -3.630338 -1.285386 15 1 0 -1.293176 -4.480594 0.615624 16 1 0 -0.901666 -3.162667 1.693904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.298317 0.000000 3 C 2.302538 1.486721 0.000000 4 C 3.154845 3.129864 2.430610 0.000000 5 C 2.771377 3.118629 3.133399 1.498057 0.000000 6 C 1.913874 2.763599 3.152369 2.298962 1.301971 7 H 1.090177 1.790127 3.154952 4.049679 3.386101 8 H 1.957443 1.091575 2.150813 3.330858 3.069866 9 H 2.982380 3.070314 3.328952 2.171208 1.090339 10 H 2.459414 3.386160 3.466690 2.409845 1.892766 11 H 2.492477 3.370903 4.038091 3.152794 1.784469 12 H 1.088312 1.899846 2.433020 3.462821 3.388993 13 H 3.287911 2.216307 1.094015 2.975726 3.838924 14 H 2.683784 2.181284 1.092483 2.940485 3.795617 15 H 3.582630 3.771804 2.949199 1.091724 2.163994 16 H 4.109831 3.846958 2.975640 1.093978 2.230541 6 7 8 9 10 6 C 0.000000 7 H 2.501007 0.000000 8 H 2.979709 2.023441 0.000000 9 H 1.958047 3.326918 2.640675 0.000000 10 H 1.087499 3.220757 3.843514 2.843027 0.000000 11 H 1.090909 2.635752 3.314250 2.009527 1.916481 12 H 2.447409 1.909678 2.850195 3.844180 2.526701 13 H 4.099472 3.998409 2.544943 3.849972 4.469280 14 H 3.616478 3.625828 3.089145 4.210178 3.631954 15 H 2.633154 4.577625 4.194662 3.086461 2.254615 16 H 3.290442 4.943549 3.867903 2.582354 3.454088 11 12 13 14 15 11 H 0.000000 12 H 3.204047 0.000000 13 H 4.919033 3.479608 0.000000 14 H 4.607478 2.333267 1.730596 0.000000 15 H 3.580139 3.589384 3.581445 3.077793 0.000000 16 H 4.005223 4.470307 3.150681 3.551008 1.747255 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.956263 -1.090485 0.265603 2 6 0 1.558103 -0.158214 -0.408404 3 6 0 1.217313 1.192054 0.112151 4 6 0 -1.213268 1.195553 0.123445 5 6 0 -1.560495 -0.155781 -0.421994 6 6 0 -0.957601 -1.084921 0.262362 7 1 0 1.321522 -1.930690 -0.325267 8 1 0 1.323226 -0.261757 -1.469370 9 1 0 -1.317428 -0.265536 -1.479212 10 1 0 -1.273163 -0.912953 1.288764 11 1 0 -1.314169 -1.921286 -0.340494 12 1 0 1.253448 -0.930815 1.300305 13 1 0 1.575974 2.057578 -0.452738 14 1 0 1.540192 1.379136 1.138928 15 1 0 -1.537016 1.322367 1.158321 16 1 0 -1.574471 2.074714 -0.418216 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9562578 3.3045084 2.2909661 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.3666849317 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Friday\boatTS_QST3_altgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004791 0.001147 -0.000751 Ang= -0.57 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724451. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.419848758 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0003 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 -0.068080615 -0.027667437 -0.099257907 2 6 0.084352388 0.005393941 0.201752547 3 6 0.029228208 0.038778448 -0.037158390 4 6 -0.056656263 0.013449667 0.029888411 5 6 0.181583105 0.037378863 0.114744985 6 6 -0.077093060 -0.026215552 -0.085730829 7 1 -0.042967224 -0.032937204 -0.020638570 8 1 0.028011175 0.009991273 -0.011910145 9 1 -0.015200017 -0.006106521 0.027982555 10 1 -0.004722758 0.004339753 -0.039526749 11 1 -0.005147627 -0.019993773 -0.055871255 12 1 -0.035905614 -0.006588588 -0.009405412 13 1 -0.017309107 0.001406429 0.008006882 14 1 -0.021973833 -0.006338622 0.008360641 15 1 0.014104833 0.005907896 -0.017377264 16 1 0.007776409 0.009201427 -0.013859501 ------------------------------------------------------------------- Cartesian Forces: Max 0.201752547 RMS 0.055241737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.182190477 RMS 0.034778662 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- -0.03900 0.00084 0.01415 0.02205 0.02990 Eigenvalues --- 0.04355 0.04807 0.04994 0.05191 0.05519 Eigenvalues --- 0.05688 0.05782 0.06255 0.06447 0.07132 Eigenvalues --- 0.07268 0.07818 0.07958 0.09327 0.10191 Eigenvalues --- 0.11331 0.11787 0.12175 0.12403 0.13301 Eigenvalues --- 0.18128 0.19265 0.24168 0.30461 0.33281 Eigenvalues --- 0.33714 0.33727 0.33907 0.34002 0.34596 Eigenvalues --- 0.34605 0.34985 0.34988 0.35179 0.35223 Eigenvalues --- 0.84477 0.878961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 D15 D11 A29 1 0.58747 -0.46715 -0.21675 0.21265 -0.20506 D9 A2 D10 A10 A30 1 -0.18458 -0.17278 0.16954 -0.12491 0.12193 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02751 0.02751 -0.04882 -0.03900 2 R2 -0.46715 -0.46715 -0.00578 0.00084 3 R3 0.00169 0.00169 0.00861 0.01415 4 R4 0.00134 0.00134 0.00331 0.02205 5 R5 -0.02901 -0.02901 -0.00848 0.02990 6 R6 0.00001 0.00001 -0.03473 0.04355 7 R7 0.58747 0.58747 -0.00823 0.04807 8 R8 -0.00160 -0.00160 -0.00091 0.04994 9 R9 -0.00113 -0.00113 0.00042 0.05191 10 R10 -0.02211 -0.02211 0.00964 0.05519 11 R11 -0.00110 -0.00110 -0.01237 0.05688 12 R12 -0.00160 -0.00160 -0.01808 0.05782 13 R13 0.03095 0.03095 -0.01196 0.06255 14 R14 0.00006 0.00006 -0.00071 0.06447 15 R15 0.00137 0.00137 -0.02467 0.07132 16 R16 0.00166 0.00166 -0.00378 0.07268 17 A1 0.08668 0.08668 -0.01258 0.07818 18 A2 -0.17278 -0.17278 -0.00898 0.07958 19 A3 -0.09939 -0.09939 -0.00070 0.09327 20 A4 0.01942 0.01942 -0.00920 0.10191 21 A5 0.05946 0.05946 -0.00166 0.11331 22 A6 0.09861 0.09861 0.00640 0.11787 23 A7 0.02367 0.02367 -0.03264 0.12175 24 A8 0.02093 0.02093 0.01471 0.12403 25 A9 -0.01683 -0.01683 0.00835 0.13301 26 A10 -0.12491 -0.12491 -0.00081 0.18128 27 A11 0.07846 0.07846 -0.00180 0.19265 28 A12 0.05770 0.05770 0.06935 0.24168 29 A13 0.03935 0.03935 -0.00356 0.30461 30 A14 -0.01950 -0.01950 -0.00776 0.33281 31 A15 -0.03690 -0.03690 -0.00019 0.33714 32 A16 -0.11480 -0.11480 -0.00384 0.33727 33 A17 -0.02079 -0.02079 -0.00037 0.33907 34 A18 0.03250 0.03250 -0.00337 0.34002 35 A19 0.10048 0.10048 -0.00163 0.34596 36 A20 0.03292 0.03292 -0.00052 0.34605 37 A21 -0.03571 -0.03571 -0.00184 0.34985 38 A22 0.00387 0.00387 0.00004 0.34988 39 A23 -0.00437 -0.00437 -0.00008 0.35179 40 A24 0.02846 0.02846 0.00144 0.35223 41 A25 0.07785 0.07785 -0.00017 0.84477 42 A26 0.07868 0.07868 0.12873 0.87896 43 A27 0.02476 0.02476 0.000001000.00000 44 A28 -0.11606 -0.11606 0.000001000.00000 45 A29 -0.20506 -0.20506 0.000001000.00000 46 A30 0.12193 0.12193 0.000001000.00000 47 D1 0.08082 0.08082 0.000001000.00000 48 D2 0.07058 0.07058 0.000001000.00000 49 D3 0.02751 0.02751 0.000001000.00000 50 D4 0.01727 0.01727 0.000001000.00000 51 D5 0.02788 0.02788 0.000001000.00000 52 D6 0.01764 0.01764 0.000001000.00000 53 D7 0.01370 0.01370 0.000001000.00000 54 D8 0.05681 0.05681 0.000001000.00000 55 D9 -0.18458 -0.18458 0.000001000.00000 56 D10 0.16954 0.16954 0.000001000.00000 57 D11 0.21265 0.21265 0.000001000.00000 58 D12 -0.02874 -0.02874 0.000001000.00000 59 D13 -0.01847 -0.01847 0.000001000.00000 60 D14 0.02464 0.02464 0.000001000.00000 61 D15 -0.21675 -0.21675 0.000001000.00000 62 D16 0.04162 0.04162 0.000001000.00000 63 D17 0.03899 0.03899 0.000001000.00000 64 D18 -0.03191 -0.03191 0.000001000.00000 65 D19 0.07421 0.07421 0.000001000.00000 66 D20 0.07158 0.07158 0.000001000.00000 67 D21 0.00068 0.00068 0.000001000.00000 68 D22 -0.01450 -0.01450 0.000001000.00000 69 D23 0.03428 0.03428 0.000001000.00000 70 D24 -0.00214 -0.00214 0.000001000.00000 71 D25 0.02519 0.02519 0.000001000.00000 72 D26 0.07398 0.07398 0.000001000.00000 73 D27 0.03755 0.03755 0.000001000.00000 74 D28 -0.00878 -0.00878 0.000001000.00000 75 D29 0.04001 0.04001 0.000001000.00000 76 D30 0.00358 0.00358 0.000001000.00000 77 D31 -0.01875 -0.01875 0.000001000.00000 78 D32 -0.05554 -0.05554 0.000001000.00000 79 D33 0.02505 0.02505 0.000001000.00000 80 D34 -0.01174 -0.01174 0.000001000.00000 81 D35 -0.04455 -0.04455 0.000001000.00000 82 D36 -0.08135 -0.08135 0.000001000.00000 83 D37 -0.09930 -0.09930 0.000001000.00000 84 D38 -0.04022 -0.04022 0.000001000.00000 85 D39 -0.02753 -0.02753 0.000001000.00000 86 D40 -0.08232 -0.08232 0.000001000.00000 87 D41 -0.02324 -0.02324 0.000001000.00000 88 D42 -0.01054 -0.01054 0.000001000.00000 RFO step: Lambda0=3.306937867D-02 Lambda=-6.69162993D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.03904664 RMS(Int)= 0.00108909 Iteration 2 RMS(Cart)= 0.00116368 RMS(Int)= 0.00048122 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00048122 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.45346 0.18219 0.00000 0.04739 0.04742 2.50088 R2 3.61670 -0.03402 0.00000 -0.20070 -0.20071 3.41599 R3 2.06014 0.00050 0.00000 0.00011 0.00011 2.06024 R4 2.05661 -0.00358 0.00000 -0.00188 -0.00188 2.05473 R5 2.80950 -0.04507 0.00000 -0.04915 -0.04915 2.76035 R6 2.06278 -0.00388 0.00000 -0.00285 -0.00285 2.05993 R7 4.59319 -0.02839 0.00000 0.15514 0.15514 4.74833 R8 2.06739 -0.00823 0.00000 -0.00429 -0.00429 2.06310 R9 2.06449 -0.00647 0.00000 -0.00376 -0.00376 2.06073 R10 2.83092 -0.04798 0.00000 -0.05126 -0.05125 2.77967 R11 2.06306 -0.00609 0.00000 -0.00280 -0.00280 2.06026 R12 2.06732 -0.00884 0.00000 -0.00509 -0.00509 2.06223 R13 2.46037 0.17937 0.00000 0.04798 0.04795 2.50831 R14 2.06044 -0.00335 0.00000 -0.00187 -0.00187 2.05858 R15 2.05507 -0.00322 0.00000 -0.00130 -0.00130 2.05377 R16 2.06152 0.00034 0.00000 -0.00063 -0.00063 2.06089 A1 2.04945 -0.04786 0.00000 0.00171 0.00256 2.05201 A2 1.68779 0.05143 0.00000 0.00352 0.00322 1.69101 A3 1.83551 0.03410 0.00000 -0.00055 -0.00075 1.83476 A4 1.91385 -0.01365 0.00000 -0.01657 -0.01652 1.89733 A5 1.84861 -0.01454 0.00000 0.00362 0.00325 1.85186 A6 2.13753 -0.00942 0.00000 0.00952 0.00960 2.14713 A7 1.94349 0.05616 0.00000 0.04236 0.04214 1.98564 A8 1.91423 0.00911 0.00000 0.02048 0.02035 1.93458 A9 1.95751 -0.02461 0.00000 -0.01047 -0.01182 1.94569 A10 1.80509 -0.00473 0.00000 -0.05410 -0.05408 1.75101 A11 2.05171 0.00448 0.00000 0.03019 0.02954 2.08125 A12 2.00078 0.00670 0.00000 0.03044 0.02894 2.02972 A13 1.90614 -0.01284 0.00000 0.00493 0.00524 1.91139 A14 1.86599 -0.00524 0.00000 -0.02336 -0.02256 1.84343 A15 1.82649 0.00900 0.00000 0.00566 0.00480 1.83129 A16 1.80163 -0.00523 0.00000 -0.05044 -0.05045 1.75119 A17 1.87666 -0.00557 0.00000 -0.02349 -0.02249 1.85417 A18 1.90607 -0.01271 0.00000 0.00269 0.00276 1.90883 A19 1.96188 0.00795 0.00000 0.04044 0.03925 2.00112 A20 2.05796 0.00550 0.00000 0.01890 0.01821 2.07617 A21 1.85260 0.00762 0.00000 0.00571 0.00486 1.85746 A22 1.92307 0.05799 0.00000 0.03435 0.03369 1.95676 A23 1.97379 -0.02523 0.00000 -0.00674 -0.00795 1.96584 A24 1.91198 0.00933 0.00000 0.02722 0.02716 1.93913 A25 2.05559 -0.04890 0.00000 -0.00084 -0.00008 2.05551 A26 1.86401 -0.01554 0.00000 0.00772 0.00745 1.87146 A27 1.90240 -0.01381 0.00000 -0.01346 -0.01348 1.88892 A28 1.82232 0.03553 0.00000 -0.00510 -0.00538 1.81694 A29 1.67629 0.05302 0.00000 -0.00485 -0.00507 1.67122 A30 2.15072 -0.00945 0.00000 0.01608 0.01617 2.16689 D1 1.06714 -0.00445 0.00000 0.03610 0.03612 1.10326 D2 -1.11001 -0.01908 0.00000 0.00481 0.00421 -1.10580 D3 3.09638 -0.00650 0.00000 0.01925 0.01947 3.11585 D4 0.91923 -0.02113 0.00000 -0.01203 -0.01244 0.90679 D5 -0.98254 0.01671 0.00000 0.03094 0.03107 -0.95147 D6 3.12349 0.00208 0.00000 -0.00034 -0.00084 3.12266 D7 0.00922 -0.00118 0.00000 0.00082 0.00071 0.00993 D8 -2.03155 -0.00554 0.00000 0.00213 0.00212 -2.02943 D9 1.89229 0.02986 0.00000 -0.01463 -0.01450 1.87780 D10 -1.89258 -0.03001 0.00000 0.00658 0.00633 -1.88624 D11 2.34984 -0.03437 0.00000 0.00789 0.00774 2.35758 D12 -0.00950 0.00103 0.00000 -0.00887 -0.00888 -0.01838 D13 2.05182 0.00354 0.00000 0.00375 0.00364 2.05546 D14 0.01105 -0.00083 0.00000 0.00506 0.00505 0.01610 D15 -2.34829 0.03457 0.00000 -0.01170 -0.01157 -2.35986 D16 -0.91910 -0.02849 0.00000 -0.00409 -0.00448 -0.92358 D17 -3.02063 -0.01126 0.00000 0.01236 0.01282 -3.00781 D18 1.10564 -0.03449 0.00000 -0.05122 -0.05201 1.05363 D19 1.23356 0.00712 0.00000 0.04651 0.04608 1.27964 D20 -0.86797 0.02434 0.00000 0.06295 0.06338 -0.80459 D21 -3.02489 0.00111 0.00000 -0.00062 -0.00145 -3.02633 D22 -0.01747 0.00032 0.00000 -0.01048 -0.01033 -0.02779 D23 2.05951 0.00433 0.00000 0.00037 0.00106 2.06057 D24 -2.22071 0.00387 0.00000 -0.00399 -0.00368 -2.22439 D25 2.18046 -0.00422 0.00000 -0.00443 -0.00459 2.17586 D26 -2.02575 -0.00021 0.00000 0.00641 0.00679 -2.01896 D27 -0.02279 -0.00067 0.00000 0.00206 0.00205 -0.02073 D28 -2.13572 -0.00253 0.00000 -0.00731 -0.00795 -2.14367 D29 -0.05874 0.00148 0.00000 0.00354 0.00344 -0.05530 D30 1.94422 0.00102 0.00000 -0.00082 -0.00130 1.94292 D31 0.93770 0.02955 0.00000 0.01828 0.01841 0.95611 D32 -1.20860 -0.00786 0.00000 -0.03797 -0.03779 -1.24639 D33 -1.07924 0.03543 0.00000 0.05608 0.05692 -1.02231 D34 3.05765 -0.00198 0.00000 -0.00016 0.00072 3.05838 D35 3.04019 0.01263 0.00000 -0.00523 -0.00559 3.03460 D36 0.89389 -0.02477 0.00000 -0.06147 -0.06179 0.83211 D37 -1.08114 0.00444 0.00000 -0.04127 -0.04139 -1.12254 D38 0.98194 -0.01720 0.00000 -0.03572 -0.03596 0.94598 D39 -3.09177 0.00517 0.00000 -0.02191 -0.02222 -3.11400 D40 1.10093 0.01898 0.00000 -0.00710 -0.00654 1.09439 D41 -3.11918 -0.00265 0.00000 -0.00154 -0.00110 -3.12029 D42 -0.90970 0.01972 0.00000 0.01227 0.01263 -0.89707 Item Value Threshold Converged? Maximum Force 0.182190 0.000450 NO RMS Force 0.034779 0.000300 NO Maximum Displacement 0.110942 0.001800 NO RMS Displacement 0.039135 0.001200 NO Predicted change in Energy=-3.843552D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247368 -2.490476 -2.325307 2 6 0 -0.189514 -1.874806 -1.822015 3 6 0 0.578518 -2.693204 -0.887117 4 6 0 -1.242160 -3.399464 0.694032 5 6 0 -2.390367 -2.691454 0.107519 6 6 0 -2.553893 -2.982703 -1.177110 7 1 0 -1.608172 -1.657729 -2.929428 8 1 0 -0.471207 -0.919823 -1.378273 9 1 0 -2.342349 -1.614248 0.262460 10 1 0 -2.608489 -4.067945 -1.197742 11 1 0 -3.409101 -2.323611 -1.330651 12 1 0 -0.861498 -3.411358 -2.755820 13 1 0 1.394019 -2.235951 -0.323387 14 1 0 0.996583 -3.618220 -1.285543 15 1 0 -1.296965 -4.486433 0.629826 16 1 0 -0.943741 -3.165460 1.717308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.323409 0.000000 3 C 2.333100 1.460713 0.000000 4 C 3.153204 3.124602 2.512709 0.000000 5 C 2.695456 3.038712 3.131068 1.470936 0.000000 6 C 1.807665 2.689540 3.159099 2.322822 1.327343 7 H 1.090233 1.812755 3.166206 4.036963 3.302040 8 H 1.991545 1.090069 2.118499 3.322264 3.004902 9 H 2.943348 3.007927 3.319208 2.140949 1.089351 10 H 2.369063 3.324307 3.484740 2.427453 1.909453 11 H 2.385429 3.287645 4.029198 3.154748 1.800406 12 H 1.087318 1.919517 2.466058 3.470810 3.324818 13 H 3.324063 2.209951 1.091747 3.055870 3.835980 14 H 2.718131 2.175803 1.090493 2.996422 3.777691 15 H 3.566388 3.749476 3.005699 1.090243 2.165706 16 H 4.109809 3.842063 3.053413 1.091286 2.215588 6 7 8 9 10 6 C 0.000000 7 H 2.391770 0.000000 8 H 2.938286 2.059922 0.000000 9 H 1.997444 3.275524 2.583680 0.000000 10 H 1.086810 3.131854 3.809362 2.867691 0.000000 11 H 1.090577 2.498566 3.256396 2.044300 1.923888 12 H 2.353778 1.913864 2.873623 3.812157 2.431191 13 H 4.107613 4.017330 2.514765 3.832776 4.487846 14 H 3.608534 3.651114 3.073166 4.190547 3.634076 15 H 2.665725 4.557051 4.175530 3.078512 2.288063 16 H 3.317174 4.930201 3.853413 2.545377 3.476116 11 12 13 14 15 11 H 0.000000 12 H 3.115218 0.000000 13 H 4.908383 3.519327 0.000000 14 H 4.592178 2.378439 1.730423 0.000000 15 H 3.603109 3.578829 3.635200 3.111719 0.000000 16 H 4.009585 4.480636 3.239374 3.603743 1.747099 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.896616 -1.110222 0.262339 2 6 0 1.518286 -0.151752 -0.405696 3 6 0 1.264919 1.188960 0.115820 4 6 0 -1.247712 1.198004 0.133328 5 6 0 -1.520316 -0.135085 -0.425434 6 6 0 -0.910991 -1.096967 0.256728 7 1 0 1.242136 -1.942522 -0.351259 8 1 0 1.295713 -0.214324 -1.470964 9 1 0 -1.287873 -0.199945 -1.487719 10 1 0 -1.234902 -0.940300 1.282249 11 1 0 -1.256159 -1.915325 -0.376130 12 1 0 1.196002 -0.973797 1.298687 13 1 0 1.628865 2.055161 -0.440193 14 1 0 1.566414 1.370779 1.147913 15 1 0 -1.544840 1.324120 1.174691 16 1 0 -1.610172 2.078531 -0.399777 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9133205 3.3743131 2.3165089 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1483618792 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Friday\boatTS_QST3_altgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.005687 0.000349 0.002346 Ang= -0.71 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724492. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.457996550 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0005 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 -0.066663585 -0.023739536 -0.073276328 2 6 0.088090923 -0.002182965 0.192381293 3 6 0.029585746 0.043171272 -0.056168236 4 6 -0.075275655 0.012568202 0.030472413 5 6 0.177397792 0.022661975 0.113187482 6 6 -0.055197151 -0.012435452 -0.077095919 7 1 -0.036326878 -0.032966705 -0.022788866 8 1 0.022724784 0.009164713 -0.013591970 9 1 -0.016135078 -0.006106579 0.022244776 10 1 -0.010268714 0.004339573 -0.035460668 11 1 -0.008739331 -0.023479847 -0.051687220 12 1 -0.031074015 -0.003151635 -0.013444887 13 1 -0.017333073 0.003540718 0.008026991 14 1 -0.022681291 -0.007787389 0.008467077 15 1 0.013758676 0.005841265 -0.018654681 16 1 0.008136852 0.010562390 -0.012611256 ------------------------------------------------------------------- Cartesian Forces: Max 0.192381293 RMS 0.052838676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.161318986 RMS 0.031238422 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05957 -0.00005 0.01771 0.02260 0.03054 Eigenvalues --- 0.04810 0.04992 0.05092 0.05241 0.05560 Eigenvalues --- 0.05642 0.05851 0.06509 0.06668 0.07020 Eigenvalues --- 0.07184 0.07427 0.07559 0.09436 0.10092 Eigenvalues --- 0.11343 0.11758 0.12536 0.13314 0.13539 Eigenvalues --- 0.17854 0.19414 0.23340 0.30460 0.33714 Eigenvalues --- 0.33717 0.33881 0.33909 0.34592 0.34599 Eigenvalues --- 0.34983 0.34986 0.35080 0.35180 0.35990 Eigenvalues --- 0.84045 0.871301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 A16 1 0.69735 -0.45038 -0.19385 -0.18538 -0.11810 A10 A2 D11 A29 D37 1 -0.11217 -0.11068 0.10912 -0.10155 -0.10083 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02725 0.06061 0.01627 -0.05957 2 R2 -0.45802 -0.45038 -0.01716 -0.00005 3 R3 0.00169 -0.00674 0.00245 0.01771 4 R4 0.00140 -0.00036 -0.01548 0.02260 5 R5 -0.02354 -0.19385 -0.00282 0.03054 6 R6 0.00008 -0.00260 -0.02560 0.04810 7 R7 0.59744 0.69735 -0.06264 0.04992 8 R8 -0.00149 -0.00551 0.00956 0.05092 9 R9 -0.00103 0.00046 0.02514 0.05241 10 R10 -0.02104 -0.18538 -0.01680 0.05560 11 R11 -0.00102 -0.00286 0.02812 0.05642 12 R12 -0.00147 -0.00329 -0.06777 0.05851 13 R13 0.02041 0.06729 0.00635 0.06509 14 R14 0.00011 -0.00715 -0.01712 0.06668 15 R15 0.00142 -0.00335 -0.01995 0.07020 16 R16 0.00167 -0.00305 -0.02397 0.07184 17 A1 0.09733 0.09033 0.00431 0.07427 18 A2 -0.16592 -0.11068 -0.01159 0.07559 19 A3 -0.10690 -0.08552 0.00030 0.09436 20 A4 0.01864 0.01926 -0.01911 0.10092 21 A5 0.05434 0.07352 -0.00193 0.11343 22 A6 0.09872 0.00707 0.01198 0.11758 23 A7 0.01504 0.00414 0.00309 0.12536 24 A8 0.03058 0.00360 -0.01424 0.13314 25 A9 -0.01400 0.01247 -0.07209 0.13539 26 A10 -0.12890 -0.11217 -0.00080 0.17854 27 A11 0.02474 0.06469 -0.00489 0.19414 28 A12 -0.02128 0.05270 0.12287 0.23340 29 A13 0.05492 0.02687 -0.00691 0.30460 30 A14 0.01490 -0.05506 -0.00787 0.33714 31 A15 0.05245 0.00259 -0.01027 0.33717 32 A16 -0.11135 -0.11810 -0.01275 0.33881 33 A17 -0.01177 -0.04562 -0.00062 0.33909 34 A18 0.04397 0.02182 -0.00011 0.34592 35 A19 -0.01183 0.03141 -0.00214 0.34599 36 A20 0.07125 0.06898 0.00148 0.34983 37 A21 0.00895 0.02019 -0.00288 0.34986 38 A22 0.01963 -0.00066 0.01637 0.35080 39 A23 -0.01189 0.02529 -0.00051 0.35180 40 A24 0.02379 0.00313 -0.04004 0.35990 41 A25 0.06929 0.08657 0.00018 0.84045 42 A26 0.07653 0.08115 0.22209 0.87130 43 A27 0.03165 0.00903 0.000001000.00000 44 A28 -0.11222 -0.09950 0.000001000.00000 45 A29 -0.20825 -0.10155 0.000001000.00000 46 A30 0.12211 0.01396 0.000001000.00000 47 D1 0.08082 0.07692 0.000001000.00000 48 D2 0.06233 0.05371 0.000001000.00000 49 D3 0.03473 0.06397 0.000001000.00000 50 D4 0.01624 0.04077 0.000001000.00000 51 D5 0.03371 -0.00611 0.000001000.00000 52 D6 0.01523 -0.02931 0.000001000.00000 53 D7 0.02508 0.01782 0.000001000.00000 54 D8 0.06969 0.03200 0.000001000.00000 55 D9 -0.17710 -0.05825 0.000001000.00000 56 D10 0.16781 0.09494 0.000001000.00000 57 D11 0.21243 0.10912 0.000001000.00000 58 D12 -0.03436 0.01886 0.000001000.00000 59 D13 -0.01349 0.01646 0.000001000.00000 60 D14 0.03113 0.03064 0.000001000.00000 61 D15 -0.21566 -0.05961 0.000001000.00000 62 D16 0.02083 0.02930 0.000001000.00000 63 D17 0.03472 0.04511 0.000001000.00000 64 D18 -0.04965 -0.08362 0.000001000.00000 65 D19 0.06294 0.04796 0.000001000.00000 66 D20 0.07683 0.06377 0.000001000.00000 67 D21 -0.00754 -0.06496 0.000001000.00000 68 D22 0.02884 0.00625 0.000001000.00000 69 D23 -0.03756 -0.02795 0.000001000.00000 70 D24 -0.01214 -0.01765 0.000001000.00000 71 D25 0.01051 0.03051 0.000001000.00000 72 D26 -0.05588 -0.00370 0.000001000.00000 73 D27 -0.03047 0.00660 0.000001000.00000 74 D28 0.10307 0.01807 0.000001000.00000 75 D29 0.03668 -0.01614 0.000001000.00000 76 D30 0.06209 -0.00584 0.000001000.00000 77 D31 -0.04093 -0.03551 0.000001000.00000 78 D32 -0.07945 -0.05965 0.000001000.00000 79 D33 0.04198 0.07373 0.000001000.00000 80 D34 0.00345 0.04960 0.000001000.00000 81 D35 -0.03077 -0.05928 0.000001000.00000 82 D36 -0.06930 -0.08342 0.000001000.00000 83 D37 -0.09359 -0.10083 0.000001000.00000 84 D38 -0.03959 -0.02172 0.000001000.00000 85 D39 -0.02546 -0.07829 0.000001000.00000 86 D40 -0.07496 -0.06502 0.000001000.00000 87 D41 -0.02096 0.01409 0.000001000.00000 88 D42 -0.00683 -0.04248 0.000001000.00000 RFO step: Lambda0=4.151816857D-03 Lambda=-1.67845121D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.517 Iteration 1 RMS(Cart)= 0.05928743 RMS(Int)= 0.00204341 Iteration 2 RMS(Cart)= 0.00157862 RMS(Int)= 0.00142323 Iteration 3 RMS(Cart)= 0.00000242 RMS(Int)= 0.00142323 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00142323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50088 0.16132 0.00000 0.07896 0.07930 2.58018 R2 3.41599 -0.03280 0.00000 -0.00265 -0.00166 3.41433 R3 2.06024 -0.00053 0.00000 0.00054 0.00054 2.06078 R4 2.05473 -0.00304 0.00000 -0.00304 -0.00304 2.05169 R5 2.76035 -0.05532 0.00000 -0.04134 -0.04146 2.71888 R6 2.05993 -0.00338 0.00000 -0.00331 -0.00331 2.05662 R7 4.74833 -0.01415 0.00000 -0.13148 -0.13248 4.61586 R8 2.06310 -0.00732 0.00000 -0.00648 -0.00648 2.05662 R9 2.06073 -0.00518 0.00000 -0.00616 -0.00616 2.05457 R10 2.77967 -0.05837 0.00000 -0.04978 -0.05001 2.72966 R11 2.06026 -0.00542 0.00000 -0.00563 -0.00563 2.05463 R12 2.06223 -0.00734 0.00000 -0.00673 -0.00673 2.05550 R13 2.50831 0.15991 0.00000 0.07786 0.07834 2.58665 R14 2.05858 -0.00359 0.00000 -0.00266 -0.00266 2.05591 R15 2.05377 -0.00314 0.00000 -0.00265 -0.00265 2.05113 R16 2.06089 -0.00006 0.00000 0.00026 0.00026 2.06115 A1 2.05201 -0.03846 0.00000 -0.05890 -0.05699 1.99502 A2 1.69101 0.04465 0.00000 0.10060 0.09934 1.79035 A3 1.83476 0.02789 0.00000 0.05786 0.05572 1.89048 A4 1.89733 -0.01123 0.00000 -0.03216 -0.03183 1.86550 A5 1.85186 -0.01109 0.00000 -0.02997 -0.02922 1.82263 A6 2.14713 -0.01227 0.00000 -0.03381 -0.03932 2.10781 A7 1.98564 0.04550 0.00000 0.06792 0.06771 2.05334 A8 1.93458 0.00745 0.00000 0.01435 0.01281 1.94738 A9 1.94569 -0.02007 0.00000 -0.01662 -0.01783 1.92786 A10 1.75101 -0.00370 0.00000 -0.00863 -0.00884 1.74217 A11 2.08125 0.00228 0.00000 -0.00352 -0.00384 2.07741 A12 2.02972 0.00607 0.00000 0.01345 0.01337 2.04309 A13 1.91139 -0.01227 0.00000 -0.01634 -0.01573 1.89566 A14 1.84343 -0.00598 0.00000 -0.01500 -0.01555 1.82789 A15 1.83129 0.00965 0.00000 0.02296 0.02275 1.85405 A16 1.75119 -0.00522 0.00000 -0.00948 -0.00972 1.74147 A17 1.85417 -0.00571 0.00000 -0.01645 -0.01684 1.83733 A18 1.90883 -0.01217 0.00000 -0.01646 -0.01589 1.89293 A19 2.00112 0.00646 0.00000 0.01733 0.01715 2.01827 A20 2.07617 0.00474 0.00000 0.00166 0.00144 2.07761 A21 1.85746 0.00804 0.00000 0.01624 0.01590 1.87336 A22 1.95676 0.04864 0.00000 0.07116 0.07102 2.02779 A23 1.96584 -0.02125 0.00000 -0.02120 -0.02268 1.94315 A24 1.93913 0.00680 0.00000 0.01635 0.01504 1.95417 A25 2.05551 -0.04057 0.00000 -0.06150 -0.05930 1.99620 A26 1.87146 -0.01219 0.00000 -0.03483 -0.03427 1.83720 A27 1.88892 -0.01165 0.00000 -0.02874 -0.02826 1.86066 A28 1.81694 0.02967 0.00000 0.06321 0.06092 1.87786 A29 1.67122 0.04776 0.00000 0.10487 0.10351 1.77473 A30 2.16689 -0.01234 0.00000 -0.03574 -0.04204 2.12485 D1 1.10326 -0.00244 0.00000 0.00438 0.00642 1.10968 D2 -1.10580 -0.01788 0.00000 -0.03942 -0.03877 -1.14457 D3 3.11585 -0.00210 0.00000 0.00752 0.00616 3.12201 D4 0.90679 -0.01754 0.00000 -0.03627 -0.03903 0.86776 D5 -0.95147 0.01351 0.00000 0.03419 0.03750 -0.91397 D6 3.12266 -0.00192 0.00000 -0.00960 -0.00769 3.11497 D7 0.00993 -0.00166 0.00000 -0.01053 -0.01037 -0.00043 D8 -2.02943 -0.00580 0.00000 -0.02805 -0.02839 -2.05782 D9 1.87780 0.02937 0.00000 0.06949 0.06852 1.94632 D10 -1.88624 -0.02940 0.00000 -0.08324 -0.08219 -1.96843 D11 2.35758 -0.03354 0.00000 -0.10076 -0.10021 2.25737 D12 -0.01838 0.00163 0.00000 -0.00322 -0.00330 -0.02168 D13 2.05546 0.00292 0.00000 0.00623 0.00677 2.06224 D14 0.01610 -0.00122 0.00000 -0.01128 -0.01125 0.00485 D15 -2.35986 0.03395 0.00000 0.08626 0.08566 -2.27420 D16 -0.92358 -0.02543 0.00000 -0.03750 -0.03606 -0.95964 D17 -3.00781 -0.00840 0.00000 -0.00862 -0.00795 -3.01576 D18 1.05363 -0.03233 0.00000 -0.05512 -0.05463 0.99899 D19 1.27964 0.00484 0.00000 0.02321 0.02410 1.30374 D20 -0.80459 0.02187 0.00000 0.05209 0.05220 -0.75239 D21 -3.02633 -0.00206 0.00000 0.00559 0.00552 -3.02081 D22 -0.02779 0.00117 0.00000 -0.00559 -0.00554 -0.03333 D23 2.06057 0.00389 0.00000 0.00326 0.00303 2.06360 D24 -2.22439 0.00444 0.00000 0.00572 0.00547 -2.21891 D25 2.17586 -0.00425 0.00000 -0.02258 -0.02224 2.15362 D26 -2.01896 -0.00153 0.00000 -0.01373 -0.01367 -2.03263 D27 -0.02073 -0.00098 0.00000 -0.01127 -0.01123 -0.03196 D28 -2.14367 -0.00163 0.00000 -0.01097 -0.01069 -2.15436 D29 -0.05530 0.00109 0.00000 -0.00211 -0.00212 -0.05743 D30 1.94292 0.00164 0.00000 0.00034 0.00032 1.94324 D31 0.95611 0.02574 0.00000 0.04567 0.04439 1.00050 D32 -1.24639 -0.00585 0.00000 -0.01721 -0.01782 -1.26420 D33 -1.02231 0.03288 0.00000 0.06353 0.06310 -0.95921 D34 3.05838 0.00129 0.00000 0.00064 0.00090 3.05927 D35 3.03460 0.00909 0.00000 0.01894 0.01823 3.05282 D36 0.83211 -0.02250 0.00000 -0.04395 -0.04398 0.78813 D37 -1.12254 0.00251 0.00000 0.00263 0.00066 -1.12187 D38 0.94598 -0.01430 0.00000 -0.03016 -0.03379 0.91219 D39 -3.11400 0.00062 0.00000 -0.00735 -0.00566 -3.11966 D40 1.09439 0.01794 0.00000 0.04356 0.04315 1.13754 D41 -3.12029 0.00112 0.00000 0.01077 0.00870 -3.11158 D42 -0.89707 0.01604 0.00000 0.03358 0.03682 -0.86025 Item Value Threshold Converged? Maximum Force 0.161319 0.000450 NO RMS Force 0.031238 0.000300 NO Maximum Displacement 0.188892 0.001800 NO RMS Displacement 0.059012 0.001200 NO Predicted change in Energy=-7.333595D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.275051 -2.491062 -2.354102 2 6 0 -0.195858 -1.902236 -1.760072 3 6 0 0.573406 -2.694470 -0.837758 4 6 0 -1.197624 -3.384726 0.696296 5 6 0 -2.318086 -2.690063 0.105947 6 6 0 -2.583037 -2.976500 -1.206060 7 1 0 -1.676608 -1.685162 -2.969331 8 1 0 -0.457784 -0.945205 -1.312952 9 1 0 -2.258089 -1.618545 0.284464 10 1 0 -2.657750 -4.055450 -1.297699 11 1 0 -3.432936 -2.323239 -1.407507 12 1 0 -0.949966 -3.424139 -2.804044 13 1 0 1.364153 -2.216345 -0.262824 14 1 0 0.991395 -3.624936 -1.214044 15 1 0 -1.228160 -4.469471 0.628941 16 1 0 -0.893709 -3.131335 1.709497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365374 0.000000 3 C 2.399472 1.438772 0.000000 4 C 3.179554 3.038923 2.442606 0.000000 5 C 2.679434 2.933692 3.041599 1.444474 0.000000 6 C 1.806787 2.675742 3.190348 2.388509 1.368798 7 H 1.090518 1.924071 3.259581 4.068755 3.298281 8 H 2.035091 1.088315 2.085447 3.245875 2.918653 9 H 2.947827 2.917774 3.230226 2.100854 1.087943 10 H 2.339905 3.303185 3.536125 2.560832 1.987430 11 H 2.362345 3.283324 4.063644 3.247979 1.915201 12 H 1.085707 1.993676 2.592172 3.509312 3.298283 13 H 3.378508 2.184960 1.088317 2.974513 3.730856 14 H 2.778881 2.162270 1.087233 2.915288 3.683617 15 H 3.579783 3.655643 2.923606 1.087263 2.151221 16 H 4.131369 3.746410 2.971832 1.087726 2.189736 6 7 8 9 10 6 C 0.000000 7 H 2.366071 0.000000 8 H 2.941817 2.185557 0.000000 9 H 2.042375 3.306016 2.499245 0.000000 10 H 1.085410 3.061904 3.809687 2.932828 0.000000 11 H 1.090715 2.435390 3.280160 2.177069 1.900928 12 H 2.328273 1.891922 2.934402 3.809231 2.363081 13 H 4.128903 4.105309 2.457239 3.711809 4.541914 14 H 3.632781 3.736575 3.048092 4.102472 3.675405 15 H 2.726147 4.571765 4.096935 3.050769 2.434560 16 H 3.373170 4.959413 3.755582 2.486118 3.606808 11 12 13 14 15 11 H 0.000000 12 H 3.054085 0.000000 13 H 4.932929 3.643036 0.000000 14 H 4.615902 2.517399 1.740086 0.000000 15 H 3.689778 3.599374 3.548508 3.006037 0.000000 16 H 4.100782 4.523378 3.134517 3.513454 1.752161 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.890037 -1.167851 0.238214 2 6 0 1.467091 -0.108939 -0.402068 3 6 0 1.234304 1.204630 0.136828 4 6 0 -1.208170 1.219723 0.157117 5 6 0 -1.466354 -0.077476 -0.423504 6 6 0 -0.916616 -1.149939 0.225510 7 1 0 1.202715 -2.014551 -0.373801 8 1 0 1.257841 -0.124564 -1.469963 9 1 0 -1.241053 -0.086677 -1.487823 10 1 0 -1.209096 -1.087186 1.268886 11 1 0 -1.232134 -1.978254 -0.410101 12 1 0 1.153721 -1.115457 1.290110 13 1 0 1.582437 2.072906 -0.419351 14 1 0 1.520405 1.372303 1.172255 15 1 0 -1.485192 1.330759 1.202617 16 1 0 -1.551398 2.109836 -0.365415 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6885400 3.5455389 2.3376711 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8168831226 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.30D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Friday\boatTS_QST3_altgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 -0.014664 0.000411 0.001922 Ang= -1.70 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724394. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.527030170 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.037250286 -0.010916211 -0.042223280 2 6 0.050713601 -0.014497992 0.148017889 3 6 0.022905232 0.037261468 -0.063250938 4 6 -0.078013730 0.005626062 0.020880158 5 6 0.142810269 0.011690735 0.066771808 6 6 -0.032911001 -0.003046906 -0.041100653 7 1 -0.019787468 -0.026470984 -0.012983753 8 1 0.017002991 0.008154423 -0.014919537 9 1 -0.017368354 -0.005230642 0.016156689 10 1 -0.009801898 0.006165098 -0.022442830 11 1 -0.002484739 -0.020818220 -0.031700267 12 1 -0.020582053 0.001786334 -0.010509994 13 1 -0.016462408 0.003320680 0.008180928 14 1 -0.020648874 -0.008648873 0.008535851 15 1 0.013556711 0.004392247 -0.017582860 16 1 0.008322008 0.011232782 -0.011829210 ------------------------------------------------------------------- Cartesian Forces: Max 0.148017889 RMS 0.039538808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094827682 RMS 0.020100769 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07029 0.00157 0.01745 0.02237 0.02978 Eigenvalues --- 0.04667 0.05074 0.05190 0.05423 0.05501 Eigenvalues --- 0.05921 0.06071 0.06563 0.06883 0.07017 Eigenvalues --- 0.07202 0.07327 0.08612 0.09480 0.10554 Eigenvalues --- 0.10753 0.11791 0.12747 0.12785 0.14512 Eigenvalues --- 0.17415 0.19560 0.24470 0.30399 0.33700 Eigenvalues --- 0.33715 0.33882 0.33909 0.34593 0.34601 Eigenvalues --- 0.34982 0.34987 0.35084 0.35181 0.39602 Eigenvalues --- 0.83425 0.870141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R5 R10 D36 1 0.62232 -0.49254 -0.23046 -0.22816 -0.14227 D33 D18 D20 A16 A10 1 0.13821 -0.13750 0.13109 -0.12579 -0.11889 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02749 0.07750 0.05633 -0.07029 2 R2 -0.45159 -0.49254 0.00399 0.00157 3 R3 0.00168 -0.01171 -0.01118 0.01745 4 R4 0.00149 -0.00300 0.01178 0.02237 5 R5 -0.01869 -0.23046 0.00346 0.02978 6 R6 0.00016 -0.00475 -0.04327 0.04667 7 R7 0.60457 0.62232 -0.00478 0.05074 8 R8 -0.00133 -0.00898 -0.01887 0.05190 9 R9 -0.00087 -0.00246 0.00181 0.05423 10 R10 -0.02408 -0.22816 0.01749 0.05501 11 R11 -0.00087 -0.00523 -0.00372 0.05921 12 R12 -0.00130 -0.00682 -0.03127 0.06071 13 R13 0.01737 0.08397 0.00610 0.06563 14 R14 0.00018 -0.00909 -0.01541 0.06883 15 R15 0.00151 -0.00588 -0.00937 0.07017 16 R16 0.00168 -0.00852 0.01016 0.07202 17 A1 0.10389 0.06932 0.00427 0.07327 18 A2 -0.17995 -0.05559 -0.02401 0.08612 19 A3 -0.08596 -0.05551 0.00010 0.09480 20 A4 0.01122 0.00574 -0.01341 0.10554 21 A5 0.04938 0.05658 -0.00627 0.10753 22 A6 0.11624 -0.01284 0.02493 0.11791 23 A7 -0.00437 0.02378 -0.01962 0.12747 24 A8 0.03605 0.02261 -0.00282 0.12785 25 A9 -0.00786 0.02151 -0.05019 0.14512 26 A10 -0.11610 -0.11889 -0.00124 0.17415 27 A11 0.08282 0.06434 0.00146 0.19560 28 A12 -0.02418 0.06735 0.09012 0.24470 29 A13 0.03838 0.00745 -0.00095 0.30399 30 A14 0.00092 -0.08431 -0.00532 0.33700 31 A15 0.00630 0.02615 0.00025 0.33715 32 A16 -0.11325 -0.12579 -0.00413 0.33882 33 A17 -0.01844 -0.07382 -0.00041 0.33909 34 A18 0.03380 0.00059 -0.00132 0.34593 35 A19 0.04697 0.05661 -0.00006 0.34601 36 A20 0.07532 0.06638 -0.00001 0.34982 37 A21 -0.03951 0.03761 -0.00036 0.34987 38 A22 0.02261 0.01699 0.00668 0.35084 39 A23 -0.01960 0.03121 -0.00017 0.35181 40 A24 0.02227 0.02667 -0.01108 0.39602 41 A25 0.07204 0.06388 0.00124 0.83425 42 A26 0.06480 0.06330 0.12403 0.87014 43 A27 0.03660 0.00153 0.000001000.00000 44 A28 -0.12366 -0.06948 0.000001000.00000 45 A29 -0.19050 -0.04947 0.000001000.00000 46 A30 0.14716 -0.00422 0.000001000.00000 47 D1 0.08813 0.08842 0.000001000.00000 48 D2 0.06780 0.01203 0.000001000.00000 49 D3 0.04043 0.09352 0.000001000.00000 50 D4 0.02010 0.01713 0.000001000.00000 51 D5 0.02260 0.01406 0.000001000.00000 52 D6 0.00226 -0.06233 0.000001000.00000 53 D7 -0.01801 0.00498 0.000001000.00000 54 D8 0.05167 0.01364 0.000001000.00000 55 D9 -0.18966 -0.02185 0.000001000.00000 56 D10 0.13959 0.03296 0.000001000.00000 57 D11 0.20927 0.04161 0.000001000.00000 58 D12 -0.03206 0.00612 0.000001000.00000 59 D13 -0.03532 0.01105 0.000001000.00000 60 D14 0.03436 0.01970 0.000001000.00000 61 D15 -0.20697 -0.01579 0.000001000.00000 62 D16 0.02886 0.01026 0.000001000.00000 63 D17 0.02412 0.05501 0.000001000.00000 64 D18 -0.05189 -0.13750 0.000001000.00000 65 D19 0.06954 0.08634 0.000001000.00000 66 D20 0.06480 0.13109 0.000001000.00000 67 D21 -0.01121 -0.06141 0.000001000.00000 68 D22 0.01607 -0.00567 0.000001000.00000 69 D23 0.01389 -0.02232 0.000001000.00000 70 D24 -0.02521 -0.01523 0.000001000.00000 71 D25 0.06624 0.00787 0.000001000.00000 72 D26 0.06406 -0.00878 0.000001000.00000 73 D27 0.02496 -0.00169 0.000001000.00000 74 D28 0.09037 0.00050 0.000001000.00000 75 D29 0.08819 -0.01614 0.000001000.00000 76 D30 0.04909 -0.00906 0.000001000.00000 77 D31 -0.03356 -0.00087 0.000001000.00000 78 D32 -0.06754 -0.08504 0.000001000.00000 79 D33 0.03683 0.13821 0.000001000.00000 80 D34 0.00286 0.05404 0.000001000.00000 81 D35 -0.03622 -0.05810 0.000001000.00000 82 D36 -0.07019 -0.14227 0.000001000.00000 83 D37 -0.06988 -0.10616 0.000001000.00000 84 D38 -0.02977 -0.03664 0.000001000.00000 85 D39 -0.03155 -0.10637 0.000001000.00000 86 D40 -0.05575 -0.01934 0.000001000.00000 87 D41 -0.01565 0.05019 0.000001000.00000 88 D42 -0.01742 -0.01955 0.000001000.00000 RFO step: Lambda0=3.124917889D-02 Lambda=-9.10410891D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.395 Iteration 1 RMS(Cart)= 0.03970847 RMS(Int)= 0.00380453 Iteration 2 RMS(Cart)= 0.00518405 RMS(Int)= 0.00060120 Iteration 3 RMS(Cart)= 0.00000700 RMS(Int)= 0.00060119 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58018 0.09483 0.00000 0.02442 0.02456 2.60474 R2 3.41433 -0.02472 0.00000 0.10137 0.10164 3.51597 R3 2.06078 -0.00495 0.00000 -0.00665 -0.00665 2.05413 R4 2.05169 -0.00334 0.00000 -0.00411 -0.00411 2.04758 R5 2.71888 -0.05647 0.00000 -0.01520 -0.01527 2.70361 R6 2.05662 -0.00305 0.00000 -0.00274 -0.00274 2.05387 R7 4.61586 -0.00868 0.00000 -0.23570 -0.23596 4.37989 R8 2.05662 -0.00618 0.00000 -0.00530 -0.00530 2.05132 R9 2.05457 -0.00349 0.00000 -0.00349 -0.00349 2.05108 R10 2.72966 -0.05873 0.00000 -0.02046 -0.02049 2.70917 R11 2.05463 -0.00367 0.00000 -0.00267 -0.00267 2.05196 R12 2.05550 -0.00608 0.00000 -0.00563 -0.00563 2.04987 R13 2.58665 0.09384 0.00000 0.02245 0.02252 2.60917 R14 2.05591 -0.00346 0.00000 -0.00191 -0.00191 2.05401 R15 2.05113 -0.00356 0.00000 -0.00347 -0.00347 2.04765 R16 2.06115 -0.00468 0.00000 -0.00756 -0.00756 2.05359 A1 1.99502 -0.01945 0.00000 -0.04336 -0.04303 1.95200 A2 1.79035 0.02605 0.00000 0.05897 0.05832 1.84867 A3 1.89048 0.01514 0.00000 0.04104 0.03978 1.93026 A4 1.86550 -0.00654 0.00000 -0.01420 -0.01369 1.85181 A5 1.82263 -0.00611 0.00000 -0.02943 -0.02886 1.79377 A6 2.10781 -0.01186 0.00000 -0.01864 -0.02094 2.08687 A7 2.05334 0.02141 0.00000 0.01311 0.01298 2.06632 A8 1.94738 0.00526 0.00000 0.00760 0.00722 1.95460 A9 1.92786 -0.00715 0.00000 0.00251 0.00253 1.93039 A10 1.74217 -0.00175 0.00000 0.02905 0.02898 1.77115 A11 2.07741 0.00133 0.00000 -0.01303 -0.01281 2.06460 A12 2.04309 0.00574 0.00000 -0.00296 -0.00295 2.04014 A13 1.89566 -0.00947 0.00000 -0.02304 -0.02269 1.87297 A14 1.82789 -0.00978 0.00000 -0.00962 -0.00989 1.81799 A15 1.85405 0.00915 0.00000 0.01668 0.01655 1.87060 A16 1.74147 -0.00291 0.00000 0.03086 0.03088 1.77235 A17 1.83733 -0.00951 0.00000 -0.01279 -0.01327 1.82407 A18 1.89293 -0.00950 0.00000 -0.02198 -0.02162 1.87132 A19 2.01827 0.00611 0.00000 0.00277 0.00287 2.02114 A20 2.07761 0.00311 0.00000 -0.01252 -0.01237 2.06523 A21 1.87336 0.00796 0.00000 0.01111 0.01095 1.88431 A22 2.02779 0.02360 0.00000 0.01718 0.01712 2.04491 A23 1.94315 -0.00796 0.00000 -0.00167 -0.00163 1.94152 A24 1.95417 0.00475 0.00000 0.00661 0.00618 1.96036 A25 1.99620 -0.02045 0.00000 -0.04234 -0.04205 1.95415 A26 1.83720 -0.00698 0.00000 -0.03298 -0.03233 1.80487 A27 1.86066 -0.00671 0.00000 -0.01207 -0.01162 1.84904 A28 1.87786 0.01594 0.00000 0.04581 0.04453 1.92240 A29 1.77473 0.02825 0.00000 0.05954 0.05897 1.83370 A30 2.12485 -0.01245 0.00000 -0.02197 -0.02454 2.10030 D1 1.10968 0.00199 0.00000 -0.01452 -0.01408 1.09560 D2 -1.14457 -0.01281 0.00000 -0.03807 -0.03777 -1.18234 D3 3.12201 0.00102 0.00000 -0.01570 -0.01662 3.10539 D4 0.86776 -0.01378 0.00000 -0.03925 -0.04032 0.82744 D5 -0.91397 0.01100 0.00000 0.02038 0.02166 -0.89231 D6 3.11497 -0.00381 0.00000 -0.00317 -0.00204 3.11293 D7 -0.00043 -0.00117 0.00000 -0.00380 -0.00378 -0.00421 D8 -2.05782 -0.00494 0.00000 -0.01512 -0.01549 -2.07331 D9 1.94632 0.01864 0.00000 0.03957 0.03904 1.98535 D10 -1.96843 -0.01866 0.00000 -0.04412 -0.04365 -2.01208 D11 2.25737 -0.02243 0.00000 -0.05544 -0.05535 2.20202 D12 -0.02168 0.00115 0.00000 -0.00075 -0.00083 -0.02251 D13 2.06224 0.00295 0.00000 0.00400 0.00441 2.06665 D14 0.00485 -0.00082 0.00000 -0.00733 -0.00730 -0.00245 D15 -2.27420 0.02275 0.00000 0.04736 0.04723 -2.22697 D16 -0.95964 -0.01429 0.00000 -0.02511 -0.02463 -0.98427 D17 -3.01576 -0.00191 0.00000 -0.01098 -0.01077 -3.02653 D18 0.99899 -0.02475 0.00000 -0.01965 -0.01948 0.97951 D19 1.30374 0.00596 0.00000 0.00049 0.00086 1.30460 D20 -0.75239 0.01835 0.00000 0.01463 0.01472 -0.73767 D21 -3.02081 -0.00450 0.00000 0.00595 0.00601 -3.01481 D22 -0.03333 0.00078 0.00000 0.00206 0.00202 -0.03131 D23 2.06360 0.00287 0.00000 0.01336 0.01316 2.07676 D24 -2.21891 0.00301 0.00000 0.00985 0.00983 -2.20909 D25 2.15362 -0.00289 0.00000 -0.00772 -0.00773 2.14589 D26 -2.03263 -0.00081 0.00000 0.00358 0.00341 -2.02922 D27 -0.03196 -0.00066 0.00000 0.00007 0.00008 -0.03188 D28 -2.15436 -0.00122 0.00000 -0.00323 -0.00311 -2.15747 D29 -0.05743 0.00086 0.00000 0.00806 0.00803 -0.04940 D30 1.94324 0.00101 0.00000 0.00456 0.00469 1.94793 D31 1.00050 0.01424 0.00000 0.02183 0.02127 1.02177 D32 -1.26420 -0.00658 0.00000 -0.00186 -0.00224 -1.26644 D33 -0.95921 0.02477 0.00000 0.01760 0.01729 -0.94192 D34 3.05927 0.00395 0.00000 -0.00609 -0.00621 3.05306 D35 3.05282 0.00185 0.00000 0.01058 0.01031 3.06314 D36 0.78813 -0.01897 0.00000 -0.01311 -0.01320 0.77493 D37 -1.12187 -0.00187 0.00000 0.02162 0.02113 -1.10075 D38 0.91219 -0.01181 0.00000 -0.01349 -0.01492 0.89727 D39 -3.11966 -0.00181 0.00000 0.01897 0.01990 -3.09975 D40 1.13754 0.01307 0.00000 0.04152 0.04122 1.17876 D41 -3.11158 0.00313 0.00000 0.00642 0.00517 -3.10641 D42 -0.86025 0.01313 0.00000 0.03887 0.04000 -0.82025 Item Value Threshold Converged? Maximum Force 0.094828 0.000450 NO RMS Force 0.020101 0.000300 NO Maximum Displacement 0.128736 0.001800 NO RMS Displacement 0.043723 0.001200 NO Predicted change in Energy=-2.103427D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.265301 -2.480922 -2.380682 2 6 0 -0.193909 -1.911215 -1.726884 3 6 0 0.534819 -2.710482 -0.790403 4 6 0 -1.146504 -3.363859 0.664990 5 6 0 -2.283755 -2.689160 0.111147 6 6 0 -2.612656 -2.978888 -1.198148 7 1 0 -1.686060 -1.695927 -3.003833 8 1 0 -0.447973 -0.948265 -1.291626 9 1 0 -2.236452 -1.619429 0.297864 10 1 0 -2.684657 -4.051201 -1.336313 11 1 0 -3.460570 -2.338085 -1.424773 12 1 0 -0.979748 -3.424756 -2.829770 13 1 0 1.307637 -2.231771 -0.197167 14 1 0 0.945894 -3.645288 -1.158122 15 1 0 -1.160036 -4.447444 0.596196 16 1 0 -0.826432 -3.096192 1.666279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378369 0.000000 3 C 2.412907 1.430689 0.000000 4 C 3.173297 2.956126 2.317740 0.000000 5 C 2.699967 2.889812 2.959325 1.433632 0.000000 6 C 1.860571 2.696262 3.185106 2.401893 1.380714 7 H 1.087001 1.975718 3.295587 4.066126 3.323680 8 H 2.050148 1.086863 2.079066 3.186125 2.892850 9 H 2.976561 2.890801 3.170910 2.089451 1.086934 10 H 2.360308 3.306949 3.529953 2.616021 2.027564 11 H 2.398618 3.308257 4.062541 3.282411 1.966519 12 H 1.083533 2.030937 2.638772 3.499266 3.300080 13 H 3.383759 2.167356 1.085514 2.836855 3.633505 14 H 2.782048 2.151663 1.085386 2.789458 3.599425 15 H 3.569327 3.572473 2.795036 1.085851 2.142330 16 H 4.116924 3.649359 2.834972 1.084745 2.169770 6 7 8 9 10 6 C 0.000000 7 H 2.401055 0.000000 8 H 2.969515 2.241319 0.000000 9 H 2.056140 3.348131 2.485075 0.000000 10 H 1.083572 3.053708 3.825306 2.963939 0.000000 11 H 1.086713 2.460626 3.320402 2.232131 1.882719 12 H 2.351038 1.875640 2.963390 3.823690 2.351502 13 H 4.114468 4.138444 2.434625 3.630508 4.532812 14 H 3.620632 3.759500 3.038853 4.043678 3.657516 15 H 2.736135 4.561551 4.039203 3.040616 2.493204 16 H 3.377766 4.950722 3.675055 2.457956 3.657951 11 12 13 14 15 11 H 0.000000 12 H 3.051123 0.000000 13 H 4.924847 3.685911 0.000000 14 H 4.603999 2.559519 1.747089 0.000000 15 H 3.718355 3.579893 3.409992 2.855876 0.000000 16 H 4.131346 4.510645 2.962078 3.379333 1.755635 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.912556 -1.192492 0.225829 2 6 0 1.444705 -0.087978 -0.404066 3 6 0 1.176431 1.204657 0.147292 4 6 0 -1.141130 1.225916 0.166744 5 6 0 -1.444752 -0.045962 -0.421000 6 6 0 -0.947800 -1.167752 0.212244 7 1 0 1.207046 -2.049134 -0.375013 8 1 0 1.249487 -0.095768 -1.473224 9 1 0 -1.235069 -0.047036 -1.487516 10 1 0 -1.206568 -1.147838 1.264276 11 1 0 -1.252866 -2.003077 -0.412344 12 1 0 1.144676 -1.176479 1.284086 13 1 0 1.502864 2.078594 -0.407699 14 1 0 1.452191 1.362571 1.185118 15 1 0 -1.403420 1.337085 1.214559 16 1 0 -1.458407 2.122747 -0.354506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6110827 3.6726153 2.3709486 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2711507418 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Friday\boatTS_QST3_altgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.005982 -0.000300 0.001757 Ang= -0.72 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724538. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.548051844 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020513572 -0.004417363 -0.030470612 2 6 0.026049759 -0.017129492 0.117794387 3 6 0.020863363 0.029398817 -0.053258275 4 6 -0.064381093 0.001012148 0.019004364 5 6 0.116625399 0.010544112 0.038119108 6 6 -0.025689666 -0.001492973 -0.022899338 7 1 -0.015212755 -0.021139555 -0.008604627 8 1 0.015323234 0.007537493 -0.014588866 9 1 -0.017006620 -0.005106150 0.014357247 10 1 -0.007361504 0.005973661 -0.016689894 11 1 -0.000600549 -0.016178640 -0.024779617 12 1 -0.015889705 0.002184312 -0.007703027 13 1 -0.014357540 0.002596698 0.008037342 14 1 -0.018425587 -0.008034042 0.007847775 15 1 0.012216359 0.003996206 -0.016066165 16 1 0.008360478 0.010254769 -0.010099802 ------------------------------------------------------------------- Cartesian Forces: Max 0.117794387 RMS 0.030955151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064227396 RMS 0.014877768 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05642 0.00156 0.01716 0.02157 0.02960 Eigenvalues --- 0.04192 0.05051 0.05307 0.05469 0.05534 Eigenvalues --- 0.05825 0.06018 0.06640 0.07016 0.07067 Eigenvalues --- 0.07189 0.07521 0.08925 0.09382 0.10239 Eigenvalues --- 0.10758 0.11519 0.12571 0.12860 0.14390 Eigenvalues --- 0.17319 0.19547 0.24260 0.30340 0.33698 Eigenvalues --- 0.33715 0.33877 0.33909 0.34593 0.34601 Eigenvalues --- 0.34982 0.34987 0.35069 0.35181 0.39260 Eigenvalues --- 0.83164 0.870431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 D36 1 0.62667 -0.48123 -0.22091 -0.21836 -0.14961 D18 D33 D20 A16 A10 1 -0.14663 0.14446 0.13867 -0.12941 -0.12648 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02798 0.07375 0.04496 -0.05642 2 R2 -0.46717 -0.48123 0.00496 0.00156 3 R3 0.00180 -0.01072 -0.01469 0.01716 4 R4 0.00153 -0.00159 0.01505 0.02157 5 R5 -0.01607 -0.21836 0.00413 0.02960 6 R6 0.00020 -0.00268 -0.05240 0.04192 7 R7 0.60201 0.62667 0.00650 0.05051 8 R8 -0.00124 -0.00865 -0.01557 0.05307 9 R9 -0.00083 -0.00168 -0.01223 0.05469 10 R10 -0.02447 -0.22091 0.00803 0.05534 11 R11 -0.00085 -0.00297 -0.01411 0.05825 12 R12 -0.00121 -0.00772 -0.00154 0.06018 13 R13 0.01346 0.07951 0.00170 0.06640 14 R14 0.00020 -0.00572 0.01221 0.07016 15 R15 0.00153 -0.00326 -0.00454 0.07067 16 R16 0.00181 -0.00935 0.00004 0.07189 17 A1 0.10142 0.06081 0.00443 0.07521 18 A2 -0.18092 -0.04997 0.01421 0.08925 19 A3 -0.10356 -0.04398 0.00155 0.09382 20 A4 0.01387 0.00937 -0.00166 0.10239 21 A5 0.05158 0.05980 -0.01493 0.10758 22 A6 0.14391 -0.02138 -0.02666 0.11519 23 A7 -0.00423 0.02990 -0.00937 0.12571 24 A8 0.03504 0.02659 0.00116 0.12860 25 A9 -0.01034 0.02105 -0.03761 0.14390 26 A10 -0.11398 -0.12648 -0.00106 0.17319 27 A11 0.07843 0.05953 0.00086 0.19547 28 A12 -0.02417 0.06863 0.06211 0.24260 29 A13 0.03613 0.00765 -0.00042 0.30340 30 A14 0.00359 -0.07811 -0.00385 0.33698 31 A15 0.00870 0.03076 -0.00029 0.33715 32 A16 -0.11579 -0.12941 -0.00298 0.33877 33 A17 -0.01604 -0.06705 -0.00023 0.33909 34 A18 0.03483 0.00004 -0.00095 0.34593 35 A19 0.05123 0.06111 0.00003 0.34601 36 A20 0.06962 0.05781 0.00007 0.34982 37 A21 -0.03944 0.03996 -0.00039 0.34987 38 A22 0.02260 0.02088 0.00500 0.35069 39 A23 -0.02211 0.02953 -0.00011 0.35181 40 A24 0.01954 0.03289 -0.01007 0.39260 41 A25 0.07864 0.05688 -0.00027 0.83164 42 A26 0.05426 0.06569 0.08172 0.87043 43 A27 0.02427 0.00784 0.000001000.00000 44 A28 -0.08985 -0.05648 0.000001000.00000 45 A29 -0.18588 -0.04901 0.000001000.00000 46 A30 0.13909 -0.01184 0.000001000.00000 47 D1 0.07982 0.09792 0.000001000.00000 48 D2 0.06263 0.00838 0.000001000.00000 49 D3 0.04302 0.11085 0.000001000.00000 50 D4 0.02582 0.02131 0.000001000.00000 51 D5 0.01944 0.01532 0.000001000.00000 52 D6 0.00224 -0.07423 0.000001000.00000 53 D7 -0.01168 0.00585 0.000001000.00000 54 D8 0.02421 0.00616 0.000001000.00000 55 D9 -0.17950 -0.01979 0.000001000.00000 56 D10 0.14434 0.02915 0.000001000.00000 57 D11 0.18023 0.02946 0.000001000.00000 58 D12 -0.02348 0.00351 0.000001000.00000 59 D13 -0.05534 0.01777 0.000001000.00000 60 D14 -0.01945 0.01809 0.000001000.00000 61 D15 -0.22316 -0.00787 0.000001000.00000 62 D16 0.02879 -0.00226 0.000001000.00000 63 D17 0.02519 0.04784 0.000001000.00000 64 D18 -0.04946 -0.14663 0.000001000.00000 65 D19 0.06626 0.08857 0.000001000.00000 66 D20 0.06265 0.13867 0.000001000.00000 67 D21 -0.01200 -0.05581 0.000001000.00000 68 D22 0.01875 -0.00579 0.000001000.00000 69 D23 0.02009 -0.01929 0.000001000.00000 70 D24 -0.01701 -0.00482 0.000001000.00000 71 D25 0.06603 0.00015 0.000001000.00000 72 D26 0.06736 -0.01335 0.000001000.00000 73 D27 0.03026 0.00111 0.000001000.00000 74 D28 0.09225 0.00281 0.000001000.00000 75 D29 0.09358 -0.01069 0.000001000.00000 76 D30 0.05648 0.00377 0.000001000.00000 77 D31 -0.03663 0.01189 0.000001000.00000 78 D32 -0.06479 -0.08705 0.000001000.00000 79 D33 0.03123 0.14446 0.000001000.00000 80 D34 0.00307 0.04552 0.000001000.00000 81 D35 -0.04036 -0.05067 0.000001000.00000 82 D36 -0.06852 -0.14961 0.000001000.00000 83 D37 -0.07190 -0.11436 0.000001000.00000 84 D38 -0.01398 -0.03481 0.000001000.00000 85 D39 -0.03304 -0.12316 0.000001000.00000 86 D40 -0.06262 -0.01602 0.000001000.00000 87 D41 -0.00470 0.06353 0.000001000.00000 88 D42 -0.02377 -0.02482 0.000001000.00000 RFO step: Lambda0=2.486477823D-02 Lambda=-7.01554487D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.383 Iteration 1 RMS(Cart)= 0.03943442 RMS(Int)= 0.00491565 Iteration 2 RMS(Cart)= 0.00682143 RMS(Int)= 0.00048677 Iteration 3 RMS(Cart)= 0.00001052 RMS(Int)= 0.00048674 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60474 0.06423 0.00000 0.01515 0.01522 2.61996 R2 3.51597 -0.02038 0.00000 0.08844 0.08851 3.60448 R3 2.05413 -0.00444 0.00000 -0.00748 -0.00748 2.04665 R4 2.04758 -0.00290 0.00000 -0.00483 -0.00483 2.04275 R5 2.70361 -0.04577 0.00000 -0.01834 -0.01837 2.68524 R6 2.05387 -0.00275 0.00000 -0.00391 -0.00391 2.04996 R7 4.37989 -0.01020 0.00000 -0.24711 -0.24718 4.13271 R8 2.05132 -0.00468 0.00000 -0.00471 -0.00471 2.04662 R9 2.05108 -0.00272 0.00000 -0.00344 -0.00344 2.04764 R10 2.70917 -0.04691 0.00000 -0.02034 -0.02034 2.68883 R11 2.05196 -0.00312 0.00000 -0.00366 -0.00366 2.04830 R12 2.04987 -0.00433 0.00000 -0.00404 -0.00404 2.04583 R13 2.60917 0.06405 0.00000 0.01403 0.01401 2.62318 R14 2.05401 -0.00330 0.00000 -0.00392 -0.00392 2.05008 R15 2.04765 -0.00329 0.00000 -0.00500 -0.00500 2.04266 R16 2.05359 -0.00390 0.00000 -0.00714 -0.00714 2.04645 A1 1.95200 -0.01285 0.00000 -0.03449 -0.03437 1.91763 A2 1.84867 0.01926 0.00000 0.05215 0.05158 1.90024 A3 1.93026 0.01034 0.00000 0.03127 0.03010 1.96036 A4 1.85181 -0.00527 0.00000 -0.01407 -0.01357 1.83824 A5 1.79377 -0.00499 0.00000 -0.03184 -0.03149 1.76228 A6 2.08687 -0.00982 0.00000 -0.01280 -0.01465 2.07222 A7 2.06632 0.01366 0.00000 0.00260 0.00245 2.06876 A8 1.95460 0.00410 0.00000 0.00592 0.00573 1.96033 A9 1.93039 -0.00301 0.00000 0.01021 0.01023 1.94063 A10 1.77115 -0.00091 0.00000 0.03541 0.03549 1.80665 A11 2.06460 0.00165 0.00000 -0.00786 -0.00756 2.05704 A12 2.04014 0.00545 0.00000 -0.00073 -0.00054 2.03960 A13 1.87297 -0.00805 0.00000 -0.02792 -0.02783 1.84515 A14 1.81799 -0.01061 0.00000 -0.02259 -0.02284 1.79516 A15 1.87060 0.00795 0.00000 0.01767 0.01730 1.88790 A16 1.77235 -0.00218 0.00000 0.03534 0.03548 1.80782 A17 1.82407 -0.01028 0.00000 -0.02600 -0.02640 1.79766 A18 1.87132 -0.00808 0.00000 -0.02701 -0.02692 1.84439 A19 2.02114 0.00577 0.00000 0.00392 0.00420 2.02534 A20 2.06523 0.00320 0.00000 -0.00587 -0.00565 2.05958 A21 1.88431 0.00702 0.00000 0.01347 0.01300 1.89731 A22 2.04491 0.01546 0.00000 0.00835 0.00819 2.05310 A23 1.94152 -0.00364 0.00000 0.00633 0.00639 1.94791 A24 1.96036 0.00365 0.00000 0.00374 0.00348 1.96384 A25 1.95415 -0.01378 0.00000 -0.03443 -0.03438 1.91977 A26 1.80487 -0.00556 0.00000 -0.03483 -0.03439 1.77047 A27 1.84904 -0.00542 0.00000 -0.01314 -0.01267 1.83637 A28 1.92240 0.01076 0.00000 0.03446 0.03320 1.95560 A29 1.83370 0.02122 0.00000 0.05569 0.05517 1.88887 A30 2.10030 -0.01046 0.00000 -0.01660 -0.01871 2.08159 D1 1.09560 0.00229 0.00000 -0.02035 -0.02019 1.07542 D2 -1.18234 -0.01105 0.00000 -0.04460 -0.04445 -1.22679 D3 3.10539 0.00067 0.00000 -0.02436 -0.02513 3.08026 D4 0.82744 -0.01268 0.00000 -0.04861 -0.04939 0.77805 D5 -0.89231 0.00973 0.00000 0.02012 0.02099 -0.87132 D6 3.11293 -0.00361 0.00000 -0.00412 -0.00328 3.10966 D7 -0.00421 -0.00097 0.00000 -0.00376 -0.00376 -0.00797 D8 -2.07331 -0.00368 0.00000 -0.00718 -0.00747 -2.08078 D9 1.98535 0.01432 0.00000 0.03783 0.03737 2.02273 D10 -2.01208 -0.01434 0.00000 -0.04027 -0.03987 -2.05195 D11 2.20202 -0.01705 0.00000 -0.04368 -0.04359 2.15843 D12 -0.02251 0.00094 0.00000 0.00133 0.00126 -0.02125 D13 2.06665 0.00218 0.00000 -0.00187 -0.00155 2.06510 D14 -0.00245 -0.00053 0.00000 -0.00528 -0.00526 -0.00771 D15 -2.22697 0.01747 0.00000 0.03972 0.03958 -2.18739 D16 -0.98427 -0.00973 0.00000 -0.01641 -0.01620 -1.00047 D17 -3.02653 0.00008 0.00000 -0.00285 -0.00278 -3.02931 D18 0.97951 -0.02070 0.00000 -0.02143 -0.02133 0.95818 D19 1.30460 0.00652 0.00000 0.00565 0.00582 1.31042 D20 -0.73767 0.01632 0.00000 0.01921 0.01924 -0.71842 D21 -3.01481 -0.00446 0.00000 0.00063 0.00070 -3.01411 D22 -0.03131 0.00063 0.00000 0.00340 0.00337 -0.02793 D23 2.07676 0.00205 0.00000 0.01248 0.01216 2.08893 D24 -2.20909 0.00184 0.00000 0.00431 0.00444 -2.20465 D25 2.14589 -0.00168 0.00000 -0.00012 -0.00026 2.14564 D26 -2.02922 -0.00026 0.00000 0.00897 0.00853 -2.02069 D27 -0.03188 -0.00047 0.00000 0.00079 0.00081 -0.03108 D28 -2.15747 -0.00081 0.00000 -0.00184 -0.00160 -2.15907 D29 -0.04940 0.00062 0.00000 0.00725 0.00719 -0.04221 D30 1.94793 0.00040 0.00000 -0.00093 -0.00053 1.94740 D31 1.02177 0.00957 0.00000 0.01146 0.01115 1.03292 D32 -1.26644 -0.00701 0.00000 -0.00858 -0.00881 -1.27525 D33 -0.94192 0.02068 0.00000 0.01920 0.01900 -0.92292 D34 3.05306 0.00409 0.00000 -0.00083 -0.00096 3.05210 D35 3.06314 -0.00040 0.00000 -0.00002 -0.00013 3.06300 D36 0.77493 -0.01699 0.00000 -0.02006 -0.02009 0.75484 D37 -1.10075 -0.00209 0.00000 0.02729 0.02708 -1.07367 D38 0.89727 -0.01044 0.00000 -0.01463 -0.01564 0.88162 D39 -3.09975 -0.00110 0.00000 0.02780 0.02860 -3.07115 D40 1.17876 0.01139 0.00000 0.04876 0.04858 1.22734 D41 -3.10641 0.00304 0.00000 0.00684 0.00586 -3.10055 D42 -0.82025 0.01238 0.00000 0.04927 0.05011 -0.77014 Item Value Threshold Converged? Maximum Force 0.064227 0.000450 NO RMS Force 0.014878 0.000300 NO Maximum Displacement 0.139465 0.001800 NO RMS Displacement 0.045184 0.001200 NO Predicted change in Energy=-1.580128D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.253031 -2.470690 -2.398831 2 6 0 -0.191871 -1.918071 -1.698321 3 6 0 0.487739 -2.725957 -0.747215 4 6 0 -1.098273 -3.340836 0.627258 5 6 0 -2.254880 -2.688544 0.116056 6 6 0 -2.635194 -2.979557 -1.186854 7 1 0 -1.692029 -1.707406 -3.029430 8 1 0 -0.433541 -0.944777 -1.284718 9 1 0 -2.232380 -1.622130 0.313975 10 1 0 -2.694478 -4.044214 -1.364046 11 1 0 -3.480936 -2.352688 -1.440829 12 1 0 -1.002125 -3.426197 -2.837658 13 1 0 1.243655 -2.254884 -0.131080 14 1 0 0.880938 -3.671930 -1.100263 15 1 0 -1.086234 -4.421602 0.545576 16 1 0 -0.753064 -3.063402 1.615134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386421 0.000000 3 C 2.413147 1.420968 0.000000 4 C 3.152509 2.873001 2.186935 0.000000 5 C 2.715845 2.853348 2.875517 1.422868 0.000000 6 C 1.907408 2.712596 3.163907 2.404922 1.388129 7 H 1.083041 2.016607 3.316224 4.048704 3.342680 8 H 2.059423 1.084791 2.076118 3.136657 2.884470 9 H 3.006409 2.881075 3.121476 2.082858 1.084858 10 H 2.371608 3.300797 3.499255 2.647244 2.054699 11 H 2.428014 3.327633 4.046086 3.306131 2.009951 12 H 1.080979 2.056464 2.660824 3.467300 3.292104 13 H 3.379750 2.151842 1.083024 2.690538 3.533962 14 H 2.771837 2.141171 1.083565 2.647872 3.504259 15 H 3.536016 3.478883 2.650267 1.083915 2.133943 16 H 4.088177 3.550451 2.689639 1.082608 2.154811 6 7 8 9 10 6 C 0.000000 7 H 2.429612 0.000000 8 H 2.999531 2.282414 0.000000 9 H 2.063336 3.387862 2.500090 0.000000 10 H 1.080928 3.039585 3.837269 2.982579 0.000000 11 H 1.082935 2.477949 3.360536 2.274191 1.866996 12 H 2.364647 1.861985 2.982005 3.834185 2.327560 13 H 4.084762 4.161539 2.420795 3.561078 4.497866 14 H 3.584698 3.768448 3.033025 3.986791 3.604410 15 H 2.734974 4.529295 3.983001 3.033865 2.524980 16 H 3.376475 4.928728 3.605525 2.441037 3.688712 11 12 13 14 15 11 H 0.000000 12 H 3.041061 0.000000 13 H 4.903751 3.706895 0.000000 14 H 4.569719 2.573879 1.754679 0.000000 15 H 3.736416 3.527631 3.252832 2.672183 0.000000 16 H 4.157561 4.474485 2.773058 3.227018 1.760587 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.931299 -1.207998 0.215558 2 6 0 1.426089 -0.071440 -0.405394 3 6 0 1.115601 1.197315 0.154079 4 6 0 -1.071064 1.226540 0.172200 5 6 0 -1.426744 -0.018581 -0.417477 6 6 0 -0.975794 -1.176315 0.201552 7 1 0 1.207441 -2.075856 -0.370570 8 1 0 1.255519 -0.079942 -1.476658 9 1 0 -1.243853 -0.020915 -1.486805 10 1 0 -1.198127 -1.183829 1.259341 11 1 0 -1.269659 -2.022358 -0.407220 12 1 0 1.129156 -1.214329 1.278256 13 1 0 1.416297 2.080360 -0.396152 14 1 0 1.367353 1.347225 1.197276 15 1 0 -1.304675 1.338664 1.224686 16 1 0 -1.355778 2.133850 -0.345262 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5798833 3.8063943 2.4156762 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3482744807 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Friday\boatTS_QST3_altgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004230 -0.000321 0.001923 Ang= -0.53 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724719. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.563880199 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004392446 0.001214097 -0.022377130 2 6 0.004148504 -0.015348874 0.087025697 3 6 0.020104332 0.019006401 -0.037526151 4 6 -0.045010464 -0.003445333 0.017733125 5 6 0.088086071 0.011776249 0.013513477 6 6 -0.021242438 -0.001454143 -0.005738704 7 1 -0.012175701 -0.016233213 -0.005849449 8 1 0.014245429 0.007140686 -0.013441673 9 1 -0.015837042 -0.004469677 0.013466285 10 1 -0.005505599 0.004628287 -0.012994222 11 1 0.000434771 -0.012026464 -0.019158251 12 1 -0.012477081 0.001592703 -0.005960760 13 1 -0.011485071 0.002097803 0.006684262 14 1 -0.015379897 -0.006466161 0.006324780 15 1 0.009688082 0.003400520 -0.013463863 16 1 0.006798550 0.008587118 -0.008237422 ------------------------------------------------------------------- Cartesian Forces: Max 0.088086071 RMS 0.022672112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040319879 RMS 0.010358893 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07103 0.00174 0.01738 0.02151 0.02948 Eigenvalues --- 0.04331 0.05013 0.05416 0.05574 0.05644 Eigenvalues --- 0.05973 0.06179 0.06796 0.07028 0.07264 Eigenvalues --- 0.07281 0.07795 0.08938 0.09282 0.09846 Eigenvalues --- 0.10854 0.11393 0.12517 0.12923 0.14512 Eigenvalues --- 0.17326 0.19557 0.24612 0.30279 0.33697 Eigenvalues --- 0.33715 0.33875 0.33909 0.34593 0.34601 Eigenvalues --- 0.34982 0.34987 0.35066 0.35181 0.38981 Eigenvalues --- 0.82977 0.873721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 D36 1 0.62330 -0.50228 -0.22487 -0.22314 -0.13615 D33 D18 A16 A10 D20 1 0.13227 -0.13216 -0.13017 -0.12763 0.12625 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02499 0.07593 0.02724 -0.07103 2 R2 -0.50291 -0.50228 0.00319 0.00174 3 R3 0.00181 -0.01069 -0.00944 0.01738 4 R4 0.00145 -0.00211 0.01094 0.02151 5 R5 -0.01501 -0.22314 0.00296 0.02948 6 R6 0.00018 -0.00264 0.03713 0.04331 7 R7 0.59042 0.62330 0.00490 0.05013 8 R8 -0.00130 -0.00816 0.01062 0.05416 9 R9 -0.00090 -0.00110 -0.00067 0.05574 10 R10 -0.02180 -0.22487 0.00934 0.05644 11 R11 -0.00091 -0.00239 -0.00525 0.05973 12 R12 -0.00129 -0.00676 -0.02366 0.06179 13 R13 0.01136 0.08176 0.00068 0.06796 14 R14 0.00018 -0.00570 0.00270 0.07028 15 R15 0.00145 -0.00394 -0.01338 0.07264 16 R16 0.00182 -0.00898 0.00141 0.07281 17 A1 0.10280 0.06142 0.00414 0.07795 18 A2 -0.17951 -0.05422 0.00916 0.08938 19 A3 -0.09121 -0.04421 0.00216 0.09282 20 A4 0.00600 0.01031 -0.00016 0.09846 21 A5 0.04951 0.06447 -0.01661 0.10854 22 A6 0.14882 -0.01358 -0.01987 0.11393 23 A7 -0.00233 0.03250 -0.00270 0.12517 24 A8 0.03140 0.01855 0.00094 0.12923 25 A9 -0.01388 0.01313 0.02891 0.14512 26 A10 -0.11910 -0.12763 -0.00080 0.17326 27 A11 0.00833 0.05611 0.00052 0.19557 28 A12 -0.02796 0.06737 0.04227 0.24612 29 A13 0.04772 0.00739 -0.00033 0.30279 30 A14 0.02243 -0.06600 -0.00280 0.33697 31 A15 0.06570 0.02516 0.00019 0.33715 32 A16 -0.11752 -0.13017 -0.00216 0.33875 33 A17 -0.00105 -0.05598 -0.00016 0.33909 34 A18 0.04612 -0.00004 -0.00063 0.34593 35 A19 -0.00569 0.05978 0.00003 0.34601 36 A20 0.05298 0.05509 0.00025 0.34982 37 A21 0.01379 0.03400 -0.00021 0.34987 38 A22 0.02684 0.02366 0.00350 0.35066 39 A23 -0.02589 0.02065 -0.00007 0.35181 40 A24 0.01459 0.02483 -0.00624 0.38981 41 A25 0.08104 0.05772 -0.00007 0.82977 42 A26 0.05288 0.07038 0.05120 0.87372 43 A27 0.01577 0.00881 0.000001000.00000 44 A28 -0.07812 -0.05697 0.000001000.00000 45 A29 -0.18466 -0.05307 0.000001000.00000 46 A30 0.14515 -0.00378 0.000001000.00000 47 D1 0.07880 0.09680 0.000001000.00000 48 D2 0.06811 0.02238 0.000001000.00000 49 D3 0.04196 0.11236 0.000001000.00000 50 D4 0.03128 0.03795 0.000001000.00000 51 D5 0.00892 0.00706 0.000001000.00000 52 D6 -0.00176 -0.06736 0.000001000.00000 53 D7 -0.00351 0.00555 0.000001000.00000 54 D8 0.02345 0.00906 0.000001000.00000 55 D9 -0.17164 -0.02380 0.000001000.00000 56 D10 0.15293 0.03319 0.000001000.00000 57 D11 0.17990 0.03670 0.000001000.00000 58 D12 -0.01520 0.00383 0.000001000.00000 59 D13 -0.03894 0.01424 0.000001000.00000 60 D14 -0.01198 0.01775 0.000001000.00000 61 D15 -0.20707 -0.01511 0.000001000.00000 62 D16 0.02088 -0.00109 0.000001000.00000 63 D17 0.04119 0.05036 0.000001000.00000 64 D18 -0.04179 -0.13216 0.000001000.00000 65 D19 0.05139 0.07480 0.000001000.00000 66 D20 0.07171 0.12625 0.000001000.00000 67 D21 -0.01128 -0.05627 0.000001000.00000 68 D22 0.03253 -0.00537 0.000001000.00000 69 D23 -0.02322 -0.01696 0.000001000.00000 70 D24 0.00900 -0.00235 0.000001000.00000 71 D25 0.00486 -0.00216 0.000001000.00000 72 D26 -0.05089 -0.01375 0.000001000.00000 73 D27 -0.01867 0.00086 0.000001000.00000 74 D28 0.10407 0.00158 0.000001000.00000 75 D29 0.04831 -0.01001 0.000001000.00000 76 D30 0.08054 0.00460 0.000001000.00000 77 D31 -0.04671 0.01092 0.000001000.00000 78 D32 -0.06831 -0.07265 0.000001000.00000 79 D33 0.03064 0.13227 0.000001000.00000 80 D34 0.00903 0.04870 0.000001000.00000 81 D35 -0.04454 -0.05258 0.000001000.00000 82 D36 -0.06614 -0.13615 0.000001000.00000 83 D37 -0.07270 -0.11152 0.000001000.00000 84 D38 -0.00463 -0.02406 0.000001000.00000 85 D39 -0.03268 -0.12324 0.000001000.00000 86 D40 -0.06899 -0.02910 0.000001000.00000 87 D41 -0.00092 0.05835 0.000001000.00000 88 D42 -0.02897 -0.04083 0.000001000.00000 RFO step: Lambda0=9.242805014D-03 Lambda=-4.65846772D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.521 Iteration 1 RMS(Cart)= 0.04630848 RMS(Int)= 0.00319311 Iteration 2 RMS(Cart)= 0.00445831 RMS(Int)= 0.00056984 Iteration 3 RMS(Cart)= 0.00000432 RMS(Int)= 0.00056983 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61996 0.04031 0.00000 0.01419 0.01422 2.63417 R2 3.60448 -0.01298 0.00000 0.08660 0.08657 3.69105 R3 2.04665 -0.00310 0.00000 -0.00894 -0.00894 2.03771 R4 2.04275 -0.00188 0.00000 -0.00476 -0.00476 2.03800 R5 2.68524 -0.03034 0.00000 -0.02588 -0.02590 2.65934 R6 2.04996 -0.00189 0.00000 -0.00433 -0.00433 2.04563 R7 4.13271 -0.01096 0.00000 -0.22907 -0.22904 3.90367 R8 2.04662 -0.00330 0.00000 -0.00570 -0.00570 2.04092 R9 2.04764 -0.00200 0.00000 -0.00398 -0.00398 2.04366 R10 2.68883 -0.03129 0.00000 -0.02939 -0.02935 2.65948 R11 2.04830 -0.00227 0.00000 -0.00425 -0.00425 2.04405 R12 2.04583 -0.00315 0.00000 -0.00525 -0.00525 2.04058 R13 2.62318 0.04032 0.00000 0.01352 0.01348 2.63666 R14 2.05008 -0.00227 0.00000 -0.00437 -0.00437 2.04571 R15 2.04266 -0.00213 0.00000 -0.00481 -0.00481 2.03784 R16 2.04645 -0.00281 0.00000 -0.00883 -0.00883 2.03762 A1 1.91763 -0.00890 0.00000 -0.03331 -0.03315 1.88447 A2 1.90024 0.01434 0.00000 0.05649 0.05582 1.95607 A3 1.96036 0.00745 0.00000 0.03131 0.02995 1.99032 A4 1.83824 -0.00411 0.00000 -0.01359 -0.01296 1.82528 A5 1.76228 -0.00436 0.00000 -0.03599 -0.03565 1.72664 A6 2.07222 -0.00801 0.00000 -0.02070 -0.02271 2.04951 A7 2.06876 0.00905 0.00000 -0.00045 -0.00090 2.06786 A8 1.96033 0.00341 0.00000 0.01584 0.01536 1.97569 A9 1.94063 -0.00093 0.00000 0.02406 0.02372 1.96435 A10 1.80665 -0.00055 0.00000 0.03286 0.03305 1.83970 A11 2.05704 0.00165 0.00000 -0.00129 -0.00105 2.05599 A12 2.03960 0.00458 0.00000 0.00592 0.00624 2.04585 A13 1.84515 -0.00609 0.00000 -0.03309 -0.03319 1.81196 A14 1.79516 -0.00976 0.00000 -0.04664 -0.04687 1.74829 A15 1.88790 0.00623 0.00000 0.02861 0.02754 1.91544 A16 1.80782 -0.00147 0.00000 0.03335 0.03365 1.84147 A17 1.79766 -0.00941 0.00000 -0.04868 -0.04906 1.74861 A18 1.84439 -0.00619 0.00000 -0.03325 -0.03335 1.81105 A19 2.02534 0.00478 0.00000 0.01139 0.01177 2.03711 A20 2.05958 0.00269 0.00000 -0.00102 -0.00085 2.05874 A21 1.89731 0.00557 0.00000 0.02442 0.02321 1.92052 A22 2.05310 0.01029 0.00000 0.00562 0.00510 2.05819 A23 1.94791 -0.00135 0.00000 0.02041 0.02009 1.96800 A24 1.96384 0.00313 0.00000 0.01412 0.01356 1.97740 A25 1.91977 -0.00944 0.00000 -0.03377 -0.03365 1.88612 A26 1.77047 -0.00483 0.00000 -0.03919 -0.03874 1.73173 A27 1.83637 -0.00415 0.00000 -0.01198 -0.01138 1.82500 A28 1.95560 0.00767 0.00000 0.03420 0.03270 1.98830 A29 1.88887 0.01565 0.00000 0.05953 0.05893 1.94780 A30 2.08159 -0.00853 0.00000 -0.02413 -0.02636 2.05523 D1 1.07542 0.00201 0.00000 -0.01613 -0.01611 1.05930 D2 -1.22679 -0.00971 0.00000 -0.07017 -0.07015 -1.29694 D3 3.08026 0.00024 0.00000 -0.01905 -0.01986 3.06040 D4 0.77805 -0.01148 0.00000 -0.07308 -0.07390 0.70415 D5 -0.87132 0.00839 0.00000 0.02974 0.03057 -0.84075 D6 3.10966 -0.00333 0.00000 -0.02429 -0.02347 3.08619 D7 -0.00797 -0.00065 0.00000 -0.00247 -0.00248 -0.01045 D8 -2.08078 -0.00285 0.00000 -0.00657 -0.00688 -2.08767 D9 2.02273 0.01083 0.00000 0.04431 0.04380 2.06653 D10 -2.05195 -0.01083 0.00000 -0.04483 -0.04439 -2.09634 D11 2.15843 -0.01303 0.00000 -0.04893 -0.04880 2.10963 D12 -0.02125 0.00065 0.00000 0.00195 0.00189 -0.01936 D13 2.06510 0.00186 0.00000 0.00066 0.00096 2.06606 D14 -0.00771 -0.00034 0.00000 -0.00344 -0.00344 -0.01115 D15 -2.18739 0.01334 0.00000 0.04744 0.04725 -2.14014 D16 -1.00047 -0.00672 0.00000 -0.01944 -0.01939 -1.01986 D17 -3.02931 0.00041 0.00000 -0.00070 -0.00070 -3.03001 D18 0.95818 -0.01679 0.00000 -0.05209 -0.05214 0.90604 D19 1.31042 0.00672 0.00000 0.03057 0.03072 1.34114 D20 -0.71842 0.01385 0.00000 0.04931 0.04942 -0.66901 D21 -3.01411 -0.00335 0.00000 -0.00209 -0.00203 -3.01614 D22 -0.02793 0.00040 0.00000 0.00493 0.00492 -0.02301 D23 2.08893 0.00112 0.00000 0.01089 0.01031 2.09924 D24 -2.20465 0.00108 0.00000 0.00537 0.00569 -2.19896 D25 2.14564 -0.00094 0.00000 0.00405 0.00375 2.14938 D26 -2.02069 -0.00022 0.00000 0.01001 0.00913 -2.01155 D27 -0.03108 -0.00026 0.00000 0.00448 0.00451 -0.02657 D28 -2.15907 -0.00028 0.00000 0.00445 0.00496 -2.15411 D29 -0.04221 0.00044 0.00000 0.01041 0.01035 -0.03186 D30 1.94740 0.00040 0.00000 0.00489 0.00573 1.95313 D31 1.03292 0.00662 0.00000 0.01255 0.01243 1.04535 D32 -1.27525 -0.00709 0.00000 -0.03630 -0.03651 -1.31176 D33 -0.92292 0.01667 0.00000 0.04508 0.04505 -0.87786 D34 3.05210 0.00296 0.00000 -0.00378 -0.00389 3.04821 D35 3.06300 -0.00074 0.00000 -0.00583 -0.00586 3.05714 D36 0.75484 -0.01445 0.00000 -0.05468 -0.05481 0.70003 D37 -1.07367 -0.00186 0.00000 0.02169 0.02159 -1.05208 D38 0.88162 -0.00897 0.00000 -0.02658 -0.02757 0.85406 D39 -3.07115 -0.00055 0.00000 0.02101 0.02181 -3.04934 D40 1.22734 0.01000 0.00000 0.07374 0.07369 1.30103 D41 -3.10055 0.00289 0.00000 0.02547 0.02453 -3.07602 D42 -0.77014 0.01131 0.00000 0.07305 0.07391 -0.69624 Item Value Threshold Converged? Maximum Force 0.040320 0.000450 NO RMS Force 0.010359 0.000300 NO Maximum Displacement 0.167696 0.001800 NO RMS Displacement 0.049715 0.001200 NO Predicted change in Energy=-1.671977D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237452 -2.459746 -2.412531 2 6 0 -0.189222 -1.922102 -1.667393 3 6 0 0.441061 -2.738281 -0.709804 4 6 0 -1.056867 -3.316420 0.589894 5 6 0 -2.224847 -2.685598 0.122469 6 6 0 -2.653468 -2.980669 -1.172125 7 1 0 -1.696151 -1.725375 -3.055217 8 1 0 -0.398238 -0.928236 -1.292761 9 1 0 -2.249525 -1.627728 0.350949 10 1 0 -2.693892 -4.036154 -1.389428 11 1 0 -3.499724 -2.376459 -1.457475 12 1 0 -1.023050 -3.427383 -2.837727 13 1 0 1.178932 -2.282133 -0.066462 14 1 0 0.792197 -3.706610 -1.039338 15 1 0 -1.005348 -4.390777 0.475448 16 1 0 -0.680110 -3.029213 1.560252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393943 0.000000 3 C 2.407128 1.407260 0.000000 4 C 3.127468 2.791464 2.065732 0.000000 5 C 2.729869 2.816079 2.793299 1.407338 0.000000 6 C 1.953220 2.727336 3.138248 2.401369 1.395262 7 H 1.078310 2.058056 3.330858 4.028268 3.361434 8 H 2.074533 1.082500 2.078587 3.111527 2.903049 9 H 3.058327 2.899173 3.098028 2.081156 1.082544 10 H 2.377607 3.289354 3.460389 2.667506 2.080827 11 H 2.457020 3.348124 4.027371 3.323071 2.053559 12 H 1.078463 2.081063 2.673302 3.429584 3.279836 13 H 3.372609 2.136456 1.080006 2.549382 3.432810 14 H 2.749509 2.131222 1.081458 2.495132 3.390401 15 H 3.481835 3.369300 2.495529 1.081664 2.125890 16 H 4.051904 3.447369 2.548493 1.079827 2.138107 6 7 8 9 10 6 C 0.000000 7 H 2.457286 0.000000 8 H 3.051736 2.329433 0.000000 9 H 2.076866 3.452206 2.572611 0.000000 10 H 1.078380 3.018284 3.865039 3.004478 0.000000 11 H 1.078260 2.495911 3.426908 2.322498 1.846235 12 H 2.373194 1.843149 3.003839 3.861432 2.293444 13 H 4.049411 4.184344 2.413361 3.515223 4.452594 14 H 3.523809 3.765758 3.033270 3.937857 3.519088 15 H 2.723821 4.477407 3.935014 3.032807 2.540611 16 H 3.370812 4.902539 3.554326 2.426857 3.710776 11 12 13 14 15 11 H 0.000000 12 H 3.023814 0.000000 13 H 4.881971 3.720247 0.000000 14 H 4.512730 2.570466 1.767820 0.000000 15 H 3.743739 3.450445 3.084011 2.448230 0.000000 16 H 4.181266 4.429263 2.580768 3.063401 1.770999 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.947224 -1.220857 0.203880 2 6 0 1.407195 -0.056138 -0.408440 3 6 0 1.061742 1.183177 0.161772 4 6 0 -1.003537 1.223501 0.177367 5 6 0 -1.408033 0.012745 -0.415129 6 6 0 -1.005478 -1.177829 0.190873 7 1 0 1.203064 -2.103479 -0.360280 8 1 0 1.289753 -0.065135 -1.484513 9 1 0 -1.281757 0.009928 -1.490279 10 1 0 -1.186125 -1.210458 1.253514 11 1 0 -1.291747 -2.037408 -0.393781 12 1 0 1.106933 -1.249139 1.270076 13 1 0 1.333159 2.078808 -0.377292 14 1 0 1.263283 1.315996 1.215950 15 1 0 -1.184803 1.330107 1.238392 16 1 0 -1.246438 2.143181 -0.333724 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5743144 3.9325101 2.4638820 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7091243009 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Friday\boatTS_QST3_altgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.004553 -0.000309 0.002915 Ang= -0.62 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724733. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.580185550 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009430946 0.005709447 -0.014042744 2 6 -0.013805340 -0.011168029 0.052069455 3 6 0.019539977 0.008192538 -0.020079758 4 6 -0.023280340 -0.007804628 0.017235492 5 6 0.053912922 0.012299828 -0.007980568 6 6 -0.015901498 -0.001439467 0.009351173 7 1 -0.009389597 -0.010343566 -0.003695179 8 1 0.012264025 0.005500262 -0.011336476 9 1 -0.013267230 -0.004224323 0.011358104 10 1 -0.003381644 0.002984930 -0.009162716 11 1 0.000442953 -0.007062262 -0.013688296 12 1 -0.008800908 0.000693136 -0.003960647 13 1 -0.007082707 0.001543992 0.004218128 14 1 -0.010403762 -0.003390858 0.003720506 15 1 0.005493072 0.002819453 -0.008884885 16 1 0.004229132 0.005689548 -0.005121590 ------------------------------------------------------------------- Cartesian Forces: Max 0.053912922 RMS 0.014602366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018073035 RMS 0.005808055 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07829 0.00202 0.01740 0.02099 0.02909 Eigenvalues --- 0.04144 0.04913 0.05421 0.05611 0.05764 Eigenvalues --- 0.05850 0.06700 0.06977 0.07250 0.07389 Eigenvalues --- 0.07947 0.08101 0.08882 0.09173 0.09496 Eigenvalues --- 0.10718 0.11327 0.12531 0.13088 0.14686 Eigenvalues --- 0.17319 0.19558 0.24708 0.30215 0.33698 Eigenvalues --- 0.33715 0.33873 0.33909 0.34594 0.34601 Eigenvalues --- 0.34981 0.34987 0.35066 0.35181 0.39148 Eigenvalues --- 0.82781 0.877131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 A16 1 0.60734 -0.52069 -0.23285 -0.22969 -0.12735 D33 A10 D36 D39 D18 1 0.12586 -0.12584 -0.12536 -0.12440 -0.12400 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02523 0.07831 0.01085 -0.07829 2 R2 -0.51895 -0.52069 0.00129 0.00202 3 R3 0.00182 -0.01224 -0.00692 0.01740 4 R4 0.00140 -0.00242 0.00861 0.02099 5 R5 -0.01497 -0.22969 0.00183 0.02909 6 R6 0.00017 -0.00177 0.02357 0.04144 7 R7 0.58148 0.60734 0.00240 0.04913 8 R8 -0.00132 -0.00816 0.00622 0.05421 9 R9 -0.00094 0.00008 0.00036 0.05611 10 R10 -0.01993 -0.23285 0.00180 0.05764 11 R11 -0.00094 -0.00127 -0.00256 0.05850 12 R12 -0.00132 -0.00675 -0.01161 0.06700 13 R13 0.01016 0.08438 0.00038 0.06977 14 R14 0.00016 -0.00487 -0.00162 0.07250 15 R15 0.00141 -0.00422 -0.00172 0.07389 16 R16 0.00182 -0.01057 -0.01455 0.07947 17 A1 0.10590 0.06262 0.00724 0.08101 18 A2 -0.17741 -0.06097 0.00438 0.08882 19 A3 -0.08072 -0.04429 0.00151 0.09173 20 A4 -0.00061 0.01264 -0.00035 0.09496 21 A5 0.04395 0.06918 -0.01659 0.10718 22 A6 0.15475 -0.00307 0.00766 0.11327 23 A7 -0.00284 0.02923 0.00123 0.12531 24 A8 0.02976 0.01341 0.00050 0.13088 25 A9 -0.01609 0.00506 0.01738 0.14686 26 A10 -0.12021 -0.12584 -0.00052 0.17319 27 A11 0.00141 0.05288 0.00026 0.19558 28 A12 -0.02954 0.06597 0.02245 0.24708 29 A13 0.04745 0.00445 -0.00027 0.30215 30 A14 0.02595 -0.06108 -0.00138 0.33698 31 A15 0.07208 0.01905 0.00010 0.33715 32 A16 -0.11712 -0.12735 -0.00115 0.33873 33 A17 0.00068 -0.05125 -0.00007 0.33909 34 A18 0.04756 -0.00279 -0.00065 0.34594 35 A19 -0.00670 0.05791 -0.00005 0.34601 36 A20 0.04526 0.05126 0.00007 0.34981 37 A21 0.01717 0.02843 -0.00009 0.34987 38 A22 0.02744 0.01999 0.00145 0.35066 39 A23 -0.02717 0.01188 -0.00004 0.35181 40 A24 0.01051 0.02040 0.00167 0.39148 41 A25 0.08197 0.05933 -0.00008 0.82781 42 A26 0.04993 0.07552 0.02316 0.87713 43 A27 0.00856 0.01122 0.000001000.00000 44 A28 -0.06839 -0.05716 0.000001000.00000 45 A29 -0.18126 -0.06116 0.000001000.00000 46 A30 0.15150 0.00796 0.000001000.00000 47 D1 0.07531 0.09429 0.000001000.00000 48 D2 0.06899 0.03649 0.000001000.00000 49 D3 0.04125 0.11371 0.000001000.00000 50 D4 0.03493 0.05591 0.000001000.00000 51 D5 0.00082 -0.00337 0.000001000.00000 52 D6 -0.00550 -0.06117 0.000001000.00000 53 D7 0.00022 0.00653 0.000001000.00000 54 D8 0.02323 0.01348 0.000001000.00000 55 D9 -0.16560 -0.02997 0.000001000.00000 56 D10 0.15465 0.04027 0.000001000.00000 57 D11 0.17766 0.04722 0.000001000.00000 58 D12 -0.01117 0.00377 0.000001000.00000 59 D13 -0.03130 0.01149 0.000001000.00000 60 D14 -0.00829 0.01844 0.000001000.00000 61 D15 -0.19712 -0.02501 0.000001000.00000 62 D16 0.02161 0.00072 0.000001000.00000 63 D17 0.04673 0.05552 0.000001000.00000 64 D18 -0.03915 -0.12400 0.000001000.00000 65 D19 0.04712 0.06158 0.000001000.00000 66 D20 0.07224 0.11639 0.000001000.00000 67 D21 -0.01364 -0.06313 0.000001000.00000 68 D22 0.03758 -0.00536 0.000001000.00000 69 D23 -0.01423 -0.01229 0.000001000.00000 70 D24 0.01890 -0.00039 0.000001000.00000 71 D25 0.00447 -0.00386 0.000001000.00000 72 D26 -0.04734 -0.01079 0.000001000.00000 73 D27 -0.01421 0.00111 0.000001000.00000 74 D28 0.10513 -0.00319 0.000001000.00000 75 D29 0.05332 -0.01012 0.000001000.00000 76 D30 0.08645 0.00178 0.000001000.00000 77 D31 -0.05114 0.00996 0.000001000.00000 78 D32 -0.06697 -0.05898 0.000001000.00000 79 D33 0.02602 0.12586 0.000001000.00000 80 D34 0.01019 0.05692 0.000001000.00000 81 D35 -0.04997 -0.05642 0.000001000.00000 82 D36 -0.06580 -0.12536 0.000001000.00000 83 D37 -0.07221 -0.10923 0.000001000.00000 84 D38 0.00148 -0.01235 0.000001000.00000 85 D39 -0.03274 -0.12440 0.000001000.00000 86 D40 -0.07228 -0.04356 0.000001000.00000 87 D41 0.00141 0.05332 0.000001000.00000 88 D42 -0.03281 -0.05873 0.000001000.00000 RFO step: Lambda0=1.476925941D-03 Lambda=-2.33658780D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.906 Iteration 1 RMS(Cart)= 0.05562061 RMS(Int)= 0.00257706 Iteration 2 RMS(Cart)= 0.00261951 RMS(Int)= 0.00102287 Iteration 3 RMS(Cart)= 0.00000560 RMS(Int)= 0.00102285 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00102285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63417 0.01807 0.00000 0.01215 0.01220 2.64637 R2 3.69105 -0.00498 0.00000 0.11842 0.11849 3.80954 R3 2.03771 -0.00085 0.00000 -0.00791 -0.00791 2.02980 R4 2.03800 -0.00081 0.00000 -0.00475 -0.00475 2.03325 R5 2.65934 -0.01244 0.00000 -0.02802 -0.02810 2.63123 R6 2.04563 -0.00124 0.00000 -0.00671 -0.00671 2.03892 R7 3.90367 -0.00625 0.00000 -0.14581 -0.14588 3.75779 R8 2.04092 -0.00167 0.00000 -0.00654 -0.00654 2.03437 R9 2.04366 -0.00148 0.00000 -0.00628 -0.00628 2.03738 R10 2.65948 -0.01240 0.00000 -0.03045 -0.03041 2.62907 R11 2.04405 -0.00160 0.00000 -0.00646 -0.00646 2.03759 R12 2.04058 -0.00161 0.00000 -0.00579 -0.00579 2.03478 R13 2.63666 0.01803 0.00000 0.01192 0.01192 2.64858 R14 2.04571 -0.00143 0.00000 -0.00657 -0.00657 2.03914 R15 2.03784 -0.00095 0.00000 -0.00473 -0.00473 2.03312 R16 2.03762 -0.00068 0.00000 -0.00772 -0.00772 2.02990 A1 1.88447 -0.00522 0.00000 -0.03201 -0.03146 1.85302 A2 1.95607 0.00952 0.00000 0.07448 0.07349 2.02956 A3 1.99032 0.00476 0.00000 0.03482 0.03285 2.02317 A4 1.82528 -0.00318 0.00000 -0.01715 -0.01662 1.80866 A5 1.72664 -0.00351 0.00000 -0.04829 -0.04778 1.67885 A6 2.04951 -0.00564 0.00000 -0.03820 -0.04112 2.00838 A7 2.06786 0.00640 0.00000 0.00463 0.00265 2.07051 A8 1.97569 0.00184 0.00000 0.02949 0.02676 2.00245 A9 1.96435 -0.00008 0.00000 0.05048 0.04850 2.01285 A10 1.83970 -0.00113 0.00000 0.02320 0.02369 1.86339 A11 2.05599 0.00134 0.00000 0.00497 0.00474 2.06073 A12 2.04585 0.00272 0.00000 0.00763 0.00728 2.05313 A13 1.81196 -0.00293 0.00000 -0.03240 -0.03246 1.77950 A14 1.74829 -0.00662 0.00000 -0.07377 -0.07415 1.67414 A15 1.91544 0.00371 0.00000 0.04616 0.04416 1.95959 A16 1.84147 -0.00191 0.00000 0.02457 0.02529 1.86677 A17 1.74861 -0.00620 0.00000 -0.07488 -0.07535 1.67326 A18 1.81105 -0.00302 0.00000 -0.03480 -0.03487 1.77618 A19 2.03711 0.00281 0.00000 0.01674 0.01650 2.05361 A20 2.05874 0.00203 0.00000 0.00359 0.00326 2.06200 A21 1.92052 0.00329 0.00000 0.03987 0.03758 1.95810 A22 2.05819 0.00711 0.00000 0.01361 0.01149 2.06968 A23 1.96800 -0.00028 0.00000 0.04566 0.04365 2.01165 A24 1.97740 0.00165 0.00000 0.02654 0.02365 2.00105 A25 1.88612 -0.00550 0.00000 -0.03391 -0.03334 1.85278 A26 1.73173 -0.00386 0.00000 -0.05354 -0.05285 1.67888 A27 1.82500 -0.00317 0.00000 -0.01378 -0.01331 1.81169 A28 1.98830 0.00487 0.00000 0.03856 0.03622 2.02451 A29 1.94780 0.01029 0.00000 0.07905 0.07810 2.02591 A30 2.05523 -0.00599 0.00000 -0.04307 -0.04628 2.00895 D1 1.05930 0.00178 0.00000 -0.00742 -0.00720 1.05210 D2 -1.29694 -0.00763 0.00000 -0.12961 -0.12945 -1.42639 D3 3.06040 0.00000 0.00000 -0.00674 -0.00754 3.05286 D4 0.70415 -0.00941 0.00000 -0.12893 -0.12978 0.57437 D5 -0.84075 0.00668 0.00000 0.05200 0.05306 -0.78769 D6 3.08619 -0.00273 0.00000 -0.07019 -0.06918 3.01700 D7 -0.01045 -0.00037 0.00000 -0.00211 -0.00211 -0.01256 D8 -2.08767 -0.00198 0.00000 -0.00784 -0.00829 -2.09596 D9 2.06653 0.00725 0.00000 0.06589 0.06501 2.13154 D10 -2.09634 -0.00721 0.00000 -0.06391 -0.06309 -2.15944 D11 2.10963 -0.00882 0.00000 -0.06964 -0.06928 2.04035 D12 -0.01936 0.00041 0.00000 0.00409 0.00403 -0.01533 D13 2.06606 0.00144 0.00000 0.00297 0.00338 2.06944 D14 -0.01115 -0.00018 0.00000 -0.00277 -0.00281 -0.01396 D15 -2.14014 0.00906 0.00000 0.07097 0.07050 -2.06964 D16 -1.01986 -0.00387 0.00000 -0.02575 -0.02587 -1.04573 D17 -3.03001 -0.00012 0.00000 -0.00424 -0.00447 -3.03448 D18 0.90604 -0.01139 0.00000 -0.09729 -0.09787 0.80816 D19 1.34114 0.00627 0.00000 0.08704 0.08780 1.42895 D20 -0.66901 0.01002 0.00000 0.10855 0.10921 -0.55980 D21 -3.01614 -0.00125 0.00000 0.01550 0.01580 -3.00034 D22 -0.02301 0.00024 0.00000 0.01077 0.01078 -0.01223 D23 2.09924 -0.00008 0.00000 0.00599 0.00534 2.10458 D24 -2.19896 0.00038 0.00000 0.01226 0.01279 -2.18617 D25 2.14938 -0.00024 0.00000 0.01147 0.01102 2.16040 D26 -2.01155 -0.00057 0.00000 0.00669 0.00558 -2.00597 D27 -0.02657 -0.00010 0.00000 0.01296 0.01303 -0.01354 D28 -2.15411 0.00057 0.00000 0.02571 0.02625 -2.12786 D29 -0.03186 0.00024 0.00000 0.02093 0.02081 -0.01105 D30 1.95313 0.00071 0.00000 0.02720 0.02825 1.98138 D31 1.04535 0.00384 0.00000 0.01095 0.01097 1.05632 D32 -1.31176 -0.00647 0.00000 -0.10016 -0.10104 -1.41280 D33 -0.87786 0.01126 0.00000 0.07844 0.07900 -0.79886 D34 3.04821 0.00096 0.00000 -0.03266 -0.03301 3.01520 D35 3.05714 -0.00022 0.00000 -0.01333 -0.01314 3.04400 D36 0.70003 -0.01052 0.00000 -0.12444 -0.12515 0.57488 D37 -1.05208 -0.00168 0.00000 0.01500 0.01466 -1.03742 D38 0.85406 -0.00710 0.00000 -0.04989 -0.05120 0.80286 D39 -3.04934 -0.00020 0.00000 0.00880 0.00956 -3.03979 D40 1.30103 0.00788 0.00000 0.13478 0.13459 1.43561 D41 -3.07602 0.00245 0.00000 0.06988 0.06872 -3.00730 D42 -0.69624 0.00936 0.00000 0.12858 0.12948 -0.56676 Item Value Threshold Converged? Maximum Force 0.018073 0.000450 NO RMS Force 0.005808 0.000300 NO Maximum Displacement 0.202208 0.001800 NO RMS Displacement 0.056009 0.001200 NO Predicted change in Energy=-1.369060D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.212670 -2.441537 -2.426272 2 6 0 -0.178702 -1.921193 -1.638068 3 6 0 0.412536 -2.745362 -0.684166 4 6 0 -1.028699 -3.296458 0.570189 5 6 0 -2.200298 -2.684422 0.136222 6 6 0 -2.675632 -2.980965 -1.148500 7 1 0 -1.698422 -1.750840 -3.090143 8 1 0 -0.311659 -0.892591 -1.340698 9 1 0 -2.318641 -1.653778 0.433124 10 1 0 -2.687200 -4.022404 -1.418291 11 1 0 -3.526504 -2.414969 -1.479442 12 1 0 -1.045579 -3.423675 -2.832660 13 1 0 1.135188 -2.309332 -0.015885 14 1 0 0.685193 -3.743857 -0.985891 15 1 0 -0.924441 -4.355960 0.399323 16 1 0 -0.620173 -2.995540 1.519910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400397 0.000000 3 C 2.401779 1.392389 0.000000 4 C 3.121460 2.736832 1.988535 0.000000 5 C 2.756951 2.795975 2.739280 1.391244 0.000000 6 C 2.015922 2.756348 3.131757 2.401212 1.401567 7 H 1.074123 2.108812 3.351708 4.029329 3.396010 8 H 2.095119 1.078948 2.094816 3.153444 2.993143 9 H 3.165420 2.990098 3.146303 2.093116 1.079067 10 H 2.385248 3.279628 3.431930 2.689178 2.108028 11 H 2.500204 3.387736 4.032079 3.349185 2.107557 12 H 1.075949 2.106176 2.683698 3.405268 3.270188 13 H 3.367474 2.123308 1.076544 2.449552 3.359955 14 H 2.715257 2.119848 1.078133 2.357748 3.272247 15 H 3.425212 3.261163 2.357007 1.078244 2.119215 16 H 4.028688 3.364810 2.446840 1.076762 2.123248 6 7 8 9 10 6 C 0.000000 7 H 2.497623 0.000000 8 H 3.160160 2.391706 0.000000 9 H 2.095330 3.578757 2.784569 0.000000 10 H 1.075880 2.988775 3.930006 3.028856 0.000000 11 H 1.074177 2.525333 3.559791 2.386683 1.814392 12 H 2.385258 1.814078 3.028361 3.926649 2.248074 13 H 4.031905 4.218094 2.419845 3.544051 4.417241 14 H 3.450159 3.752547 3.041269 3.924928 3.411393 15 H 2.711649 4.422902 3.924041 3.040843 2.553880 16 H 3.368314 4.895354 3.563797 2.422029 3.736319 11 12 13 14 15 11 H 0.000000 12 H 3.000612 0.000000 13 H 4.887181 3.732523 0.000000 14 H 4.443864 2.551204 1.789209 0.000000 15 H 3.750725 3.365938 2.933114 2.210071 0.000000 16 H 4.216627 4.394216 2.431222 2.922841 1.788586 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.970649 -1.232101 0.187978 2 6 0 1.396685 -0.040934 -0.412629 3 6 0 1.030955 1.168865 0.171644 4 6 0 -0.956811 1.223174 0.181788 5 6 0 -1.397974 0.044835 -0.411890 6 6 0 -1.044480 -1.176434 0.177971 7 1 0 1.201395 -2.139381 -0.338652 8 1 0 1.391982 -0.052549 -1.491504 9 1 0 -1.390973 0.042220 -1.490931 10 1 0 -1.167586 -1.237883 1.245016 11 1 0 -1.322583 -2.060842 -0.364559 12 1 0 1.079961 -1.285056 1.257048 13 1 0 1.276270 2.078033 -0.350066 14 1 0 1.150296 1.265113 1.238820 15 1 0 -1.059206 1.313688 1.251336 16 1 0 -1.153697 2.152222 -0.325678 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5710450 3.9796453 2.4796332 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3181296852 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Friday\boatTS_QST3_altgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.004865 -0.000321 0.003321 Ang= -0.68 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.593854041 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0015 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 0.017656736 0.006914172 -0.005149777 2 6 -0.025397712 -0.006112053 0.014681051 3 6 0.016448061 0.001031197 -0.005901298 4 6 -0.005545610 -0.008710206 0.015324532 5 6 0.016654677 0.010313988 -0.023802238 6 6 -0.008035250 -0.002449020 0.018412717 7 1 -0.005484287 -0.002799730 -0.000934721 8 1 0.008538693 0.002723783 -0.006511608 9 1 -0.007583532 -0.003387988 0.007663533 10 1 -0.000173898 0.000793670 -0.004670508 11 1 0.000391310 -0.000740971 -0.006355855 12 1 -0.004488453 -0.000814771 -0.000985468 13 1 -0.001517018 0.000374532 0.001271203 14 1 -0.002615437 0.000117501 0.000287667 15 1 0.000053390 0.001245035 -0.002164125 16 1 0.001098329 0.001500860 -0.001165106 ------------------------------------------------------------------- Cartesian Forces: Max 0.025397712 RMS 0.008765990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005728867 RMS 0.002516284 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07737 0.00211 0.01572 0.01966 0.02796 Eigenvalues --- 0.03434 0.04695 0.05295 0.05575 0.05742 Eigenvalues --- 0.05861 0.06747 0.07137 0.07397 0.07570 Eigenvalues --- 0.08346 0.08764 0.08890 0.09048 0.09263 Eigenvalues --- 0.10315 0.11304 0.12562 0.13571 0.14991 Eigenvalues --- 0.17235 0.19530 0.24441 0.30173 0.33699 Eigenvalues --- 0.33715 0.33870 0.33909 0.34594 0.34601 Eigenvalues --- 0.34979 0.34987 0.35059 0.35181 0.38963 Eigenvalues --- 0.82672 0.880151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 D36 1 0.59117 -0.52658 -0.23818 -0.23405 -0.13008 D33 D39 D18 A10 A16 1 0.12988 -0.12839 -0.12839 -0.12253 -0.12252 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02148 0.08085 0.00156 -0.07737 2 R2 -0.60269 -0.52658 0.00137 0.00211 3 R3 0.00173 -0.01377 -0.00955 0.01572 4 R4 0.00127 -0.00306 0.00528 0.01966 5 R5 -0.02169 -0.23405 0.00140 0.02796 6 R6 0.00000 -0.00181 0.01132 0.03434 7 R7 0.60407 0.59117 0.00046 0.04695 8 R8 -0.00172 -0.00849 0.00239 0.05295 9 R9 -0.00126 0.00062 -0.00045 0.05575 10 R10 -0.02154 -0.23818 0.00063 0.05742 11 R11 -0.00126 -0.00075 -0.00014 0.05861 12 R12 -0.00172 -0.00690 -0.00220 0.06747 13 R13 0.02188 0.08730 -0.00010 0.07137 14 R14 0.00000 -0.00488 -0.00091 0.07397 15 R15 0.00127 -0.00487 0.00094 0.07570 16 R16 0.00173 -0.01205 0.00055 0.08346 17 A1 0.11272 0.06422 0.00075 0.08764 18 A2 -0.05594 -0.05998 -0.00126 0.08890 19 A3 -0.12780 -0.04172 -0.00040 0.09048 20 A4 -0.03198 0.01324 -0.00022 0.09263 21 A5 0.03894 0.06942 -0.00720 0.10315 22 A6 0.10559 0.00418 0.00037 0.11304 23 A7 0.00665 0.02410 0.00221 0.12562 24 A8 0.00662 0.00960 0.00003 0.13571 25 A9 -0.01113 0.00321 0.00374 0.14991 26 A10 -0.12090 -0.12253 -0.00032 0.17235 27 A11 -0.02255 0.04908 0.00016 0.19530 28 A12 0.04706 0.06225 0.00564 0.24441 29 A13 0.05672 -0.00010 -0.00012 0.30173 30 A14 -0.00438 -0.06721 0.00028 0.33699 31 A15 0.02835 0.01629 0.00001 0.33715 32 A16 -0.12129 -0.12252 0.00015 0.33870 33 A17 -0.00387 -0.05689 0.00001 0.33909 34 A18 0.05666 -0.00858 -0.00045 0.34594 35 A19 0.04649 0.05483 -0.00009 0.34601 36 A20 -0.02191 0.04677 -0.00016 0.34979 37 A21 0.02834 0.02555 0.00011 0.34987 38 A22 0.00499 0.01550 -0.00125 0.35059 39 A23 -0.01055 0.00855 0.00001 0.35181 40 A24 0.00758 0.01688 0.01281 0.38963 41 A25 0.11243 0.06057 -0.00036 0.82672 42 A26 0.03911 0.07533 -0.00438 0.88015 43 A27 -0.03168 0.01261 0.000001000.00000 44 A28 -0.12843 -0.05402 0.000001000.00000 45 A29 -0.05564 -0.06080 0.000001000.00000 46 A30 0.10537 0.01620 0.000001000.00000 47 D1 0.06519 0.09098 0.000001000.00000 48 D2 0.06629 0.03601 0.000001000.00000 49 D3 0.07121 0.11813 0.000001000.00000 50 D4 0.07231 0.06316 0.000001000.00000 51 D5 0.00842 -0.01127 0.000001000.00000 52 D6 0.00953 -0.06623 0.000001000.00000 53 D7 -0.00078 0.00770 0.000001000.00000 54 D8 0.09022 0.01899 0.000001000.00000 55 D9 -0.02659 -0.02659 0.000001000.00000 56 D10 0.02557 0.03908 0.000001000.00000 57 D11 0.11657 0.05036 0.000001000.00000 58 D12 -0.00025 0.00478 0.000001000.00000 59 D13 -0.09113 0.00838 0.000001000.00000 60 D14 -0.00013 0.01966 0.000001000.00000 61 D15 -0.11695 -0.02592 0.000001000.00000 62 D16 0.05527 0.00223 0.000001000.00000 63 D17 0.08291 0.06245 0.000001000.00000 64 D18 -0.00466 -0.12839 0.000001000.00000 65 D19 0.06070 0.05992 0.000001000.00000 66 D20 0.08834 0.12013 0.000001000.00000 67 D21 0.00077 -0.07070 0.000001000.00000 68 D22 0.00052 -0.00433 0.000001000.00000 69 D23 0.01247 -0.00591 0.000001000.00000 70 D24 0.05261 0.00333 0.000001000.00000 71 D25 -0.05235 -0.00513 0.000001000.00000 72 D26 -0.04040 -0.00671 0.000001000.00000 73 D27 -0.00025 0.00253 0.000001000.00000 74 D28 -0.01212 -0.00692 0.000001000.00000 75 D29 -0.00017 -0.00849 0.000001000.00000 76 D30 0.03998 0.00074 0.000001000.00000 77 D31 -0.05480 0.00826 0.000001000.00000 78 D32 -0.06044 -0.05763 0.000001000.00000 79 D33 0.00509 0.12988 0.000001000.00000 80 D34 -0.00055 0.06398 0.000001000.00000 81 D35 -0.08270 -0.06418 0.000001000.00000 82 D36 -0.08835 -0.13008 0.000001000.00000 83 D37 -0.06518 -0.10514 0.000001000.00000 84 D38 -0.00848 -0.00317 0.000001000.00000 85 D39 -0.07121 -0.12839 0.000001000.00000 86 D40 -0.06626 -0.04270 0.000001000.00000 87 D41 -0.00956 0.05927 0.000001000.00000 88 D42 -0.07229 -0.06596 0.000001000.00000 RFO step: Lambda0=3.150122479D-05 Lambda=-9.16186940D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04815880 RMS(Int)= 0.00261976 Iteration 2 RMS(Cart)= 0.00229768 RMS(Int)= 0.00105532 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00105532 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64637 -0.00285 0.00000 -0.00910 -0.00915 2.63721 R2 3.80954 0.00074 0.00000 0.15713 0.15715 3.96669 R3 2.02980 0.00126 0.00000 0.00045 0.00045 2.03024 R4 2.03325 0.00042 0.00000 -0.00029 -0.00029 2.03296 R5 2.63123 0.00279 0.00000 0.00119 0.00119 2.63243 R6 2.03892 -0.00025 0.00000 -0.00429 -0.00429 2.03463 R7 3.75779 0.00398 0.00000 0.08415 0.08413 3.84191 R8 2.03437 -0.00008 0.00000 -0.00269 -0.00269 2.03169 R9 2.03738 -0.00085 0.00000 -0.00469 -0.00469 2.03269 R10 2.62907 0.00354 0.00000 -0.00053 -0.00054 2.62853 R11 2.03759 -0.00088 0.00000 -0.00456 -0.00456 2.03303 R12 2.03478 -0.00019 0.00000 -0.00227 -0.00227 2.03252 R13 2.64858 -0.00327 0.00000 -0.00921 -0.00915 2.63943 R14 2.03914 -0.00030 0.00000 -0.00310 -0.00310 2.03604 R15 2.03312 0.00040 0.00000 0.00071 0.00071 2.03383 R16 2.02990 0.00126 0.00000 0.00015 0.00015 2.03005 A1 1.85302 -0.00194 0.00000 -0.01731 -0.01670 1.83631 A2 2.02956 0.00376 0.00000 0.04936 0.04873 2.07829 A3 2.02317 0.00234 0.00000 0.02568 0.02444 2.04761 A4 1.80866 -0.00235 0.00000 -0.01742 -0.01744 1.79122 A5 1.67885 -0.00198 0.00000 -0.04306 -0.04272 1.63614 A6 2.00838 -0.00203 0.00000 -0.02525 -0.02700 1.98138 A7 2.07051 0.00512 0.00000 0.01017 0.00700 2.07751 A8 2.00245 0.00009 0.00000 0.03500 0.03100 2.03344 A9 2.01285 -0.00098 0.00000 0.04497 0.04149 2.05434 A10 1.86339 -0.00285 0.00000 -0.00915 -0.00852 1.85486 A11 2.06073 0.00112 0.00000 0.00593 0.00570 2.06644 A12 2.05313 0.00028 0.00000 -0.01092 -0.01137 2.04176 A13 1.77950 0.00083 0.00000 -0.00177 -0.00191 1.77759 A14 1.67414 -0.00099 0.00000 -0.02403 -0.02461 1.64953 A15 1.95959 0.00066 0.00000 0.02883 0.02882 1.98841 A16 1.86677 -0.00352 0.00000 -0.00024 0.00045 1.86722 A17 1.67326 -0.00058 0.00000 -0.02720 -0.02750 1.64576 A18 1.77618 0.00103 0.00000 -0.00070 -0.00093 1.77525 A19 2.05361 0.00018 0.00000 0.00190 0.00163 2.05523 A20 2.06200 0.00131 0.00000 -0.00593 -0.00609 2.05590 A21 1.95810 0.00065 0.00000 0.02329 0.02326 1.98136 A22 2.06968 0.00525 0.00000 0.02095 0.01788 2.08756 A23 2.01165 -0.00089 0.00000 0.03892 0.03522 2.04687 A24 2.00105 0.00001 0.00000 0.03088 0.02679 2.02784 A25 1.85278 -0.00169 0.00000 -0.01874 -0.01790 1.83488 A26 1.67888 -0.00215 0.00000 -0.04687 -0.04653 1.63235 A27 1.81169 -0.00249 0.00000 -0.01368 -0.01368 1.79800 A28 2.02451 0.00234 0.00000 0.03174 0.03045 2.05496 A29 2.02591 0.00382 0.00000 0.04862 0.04784 2.07375 A30 2.00895 -0.00205 0.00000 -0.02940 -0.03121 1.97775 D1 1.05210 0.00219 0.00000 0.01326 0.01374 1.06585 D2 -1.42639 -0.00355 0.00000 -0.13598 -0.13586 -1.56225 D3 3.05286 0.00001 0.00000 0.00685 0.00676 3.05962 D4 0.57437 -0.00573 0.00000 -0.14239 -0.14285 0.43153 D5 -0.78769 0.00467 0.00000 0.06361 0.06437 -0.72332 D6 3.01700 -0.00107 0.00000 -0.08562 -0.08523 2.93177 D7 -0.01256 -0.00001 0.00000 0.00829 0.00839 -0.00417 D8 -2.09596 -0.00121 0.00000 -0.00216 -0.00234 -2.09830 D9 2.13154 0.00231 0.00000 0.04815 0.04770 2.17924 D10 -2.15944 -0.00221 0.00000 -0.03122 -0.03066 -2.19009 D11 2.04035 -0.00341 0.00000 -0.04167 -0.04138 1.99897 D12 -0.01533 0.00011 0.00000 0.00864 0.00865 -0.00668 D13 2.06944 0.00119 0.00000 0.01412 0.01436 2.08380 D14 -0.01396 -0.00001 0.00000 0.00367 0.00363 -0.01033 D15 -2.06964 0.00351 0.00000 0.05398 0.05367 -2.01597 D16 -1.04573 -0.00153 0.00000 -0.03768 -0.03809 -1.08382 D17 -3.03448 -0.00117 0.00000 -0.03224 -0.03275 -3.06723 D18 0.80816 -0.00440 0.00000 -0.07790 -0.07820 0.72997 D19 1.42895 0.00465 0.00000 0.10867 0.10926 1.53820 D20 -0.55980 0.00501 0.00000 0.11411 0.11459 -0.44521 D21 -3.00034 0.00178 0.00000 0.06845 0.06915 -2.93119 D22 -0.01223 0.00008 0.00000 0.03026 0.03033 0.01809 D23 2.10458 -0.00105 0.00000 0.02085 0.02096 2.12554 D24 -2.18617 -0.00032 0.00000 0.03751 0.03755 -2.14862 D25 2.16040 0.00046 0.00000 0.03189 0.03194 2.19234 D26 -2.00597 -0.00067 0.00000 0.02248 0.02258 -1.98340 D27 -0.01354 0.00006 0.00000 0.03915 0.03917 0.02563 D28 -2.12786 0.00104 0.00000 0.05489 0.05480 -2.07306 D29 -0.01105 -0.00008 0.00000 0.04548 0.04543 0.03438 D30 1.98138 0.00065 0.00000 0.06214 0.06203 2.04341 D31 1.05632 0.00151 0.00000 -0.00292 -0.00249 1.05383 D32 -1.41280 -0.00477 0.00000 -0.14696 -0.14751 -1.56031 D33 -0.79886 0.00438 0.00000 0.02962 0.03002 -0.76885 D34 3.01520 -0.00190 0.00000 -0.11443 -0.11501 2.90020 D35 3.04400 0.00103 0.00000 -0.00737 -0.00681 3.03720 D36 0.57488 -0.00525 0.00000 -0.15141 -0.15183 0.42306 D37 -1.03742 -0.00232 0.00000 -0.00803 -0.00841 -1.04582 D38 0.80286 -0.00486 0.00000 -0.06119 -0.06200 0.74085 D39 -3.03979 -0.00018 0.00000 -0.00495 -0.00487 -3.04466 D40 1.43561 0.00357 0.00000 0.13817 0.13825 1.57386 D41 -3.00730 0.00103 0.00000 0.08501 0.08465 -2.92265 D42 -0.56676 0.00572 0.00000 0.14125 0.14179 -0.42497 Item Value Threshold Converged? Maximum Force 0.005729 0.000450 NO RMS Force 0.002516 0.000300 NO Maximum Displacement 0.213228 0.001800 NO RMS Displacement 0.048490 0.001200 NO Predicted change in Energy=-5.876120D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.179399 -2.415072 -2.445701 2 6 0 -0.160865 -1.909737 -1.636507 3 6 0 0.434685 -2.747982 -0.696734 4 6 0 -1.037459 -3.291838 0.595675 5 6 0 -2.210300 -2.689688 0.152254 6 6 0 -2.701946 -2.990162 -1.120083 7 1 0 -1.691108 -1.750515 -3.117093 8 1 0 -0.201631 -0.857138 -1.413780 9 1 0 -2.431477 -1.704002 0.526887 10 1 0 -2.679524 -4.018839 -1.435758 11 1 0 -3.556860 -2.451855 -1.485291 12 1 0 -1.050458 -3.407852 -2.839526 13 1 0 1.169078 -2.330424 -0.031753 14 1 0 0.650265 -3.754810 -1.007943 15 1 0 -0.916627 -4.345752 0.416560 16 1 0 -0.632079 -2.967216 1.537547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395554 0.000000 3 C 2.403119 1.393021 0.000000 4 C 3.168412 2.767897 2.033053 0.000000 5 C 2.808477 2.829872 2.778511 1.390957 0.000000 6 C 2.099081 2.809111 3.174324 2.409430 1.396726 7 H 1.074359 2.135211 3.372250 4.072784 3.440964 8 H 2.109040 1.076678 2.119987 3.265621 3.137747 9 H 3.302968 3.142973 3.286643 2.114058 1.077425 10 H 2.417112 3.291239 3.443767 2.711388 2.123346 11 H 2.564384 3.442317 4.079454 3.373925 2.133388 12 H 1.075795 2.117305 2.689356 3.437184 3.288121 13 H 3.368925 2.126255 1.075122 2.487325 3.403399 14 H 2.685092 2.111236 1.075653 2.373677 3.265482 15 H 3.462530 3.274206 2.370303 1.075834 2.118017 16 H 4.058409 3.378597 2.485570 1.075563 2.118216 6 7 8 9 10 6 C 0.000000 7 H 2.558626 0.000000 8 H 3.299640 2.432681 0.000000 9 H 2.107100 3.718722 3.074993 0.000000 10 H 1.076258 2.991512 4.017063 3.044991 0.000000 11 H 1.074257 2.575983 3.715616 2.423764 1.796556 12 H 2.420405 1.798399 3.042927 4.017842 2.235559 13 H 4.074867 4.246914 2.441192 3.697090 4.430994 14 H 3.440143 3.734667 3.047448 4.007324 3.367526 15 H 2.717767 4.452165 4.003972 3.047258 2.577936 16 H 3.368660 4.926212 3.653498 2.419705 3.760117 11 12 13 14 15 11 H 0.000000 12 H 3.004985 0.000000 13 H 4.945909 3.737751 0.000000 14 H 4.430063 2.523398 1.803049 0.000000 15 H 3.764932 3.391115 2.934740 2.198538 0.000000 16 H 4.237628 4.419046 2.472321 2.957064 1.799428 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 1.029541 -1.220494 0.172664 2 6 0 1.411546 -0.016180 -0.420018 3 6 0 1.039502 1.182577 0.184192 4 6 0 -0.993220 1.218207 0.175496 5 6 0 -1.417939 0.028853 -0.407440 6 6 0 -1.069311 -1.190018 0.178779 7 1 0 1.249603 -2.143396 -0.331391 8 1 0 1.526503 -0.022623 -1.490522 9 1 0 -1.548135 0.022072 -1.476948 10 1 0 -1.133523 -1.267074 1.250353 11 1 0 -1.326032 -2.101117 -0.329181 12 1 0 1.101925 -1.288419 1.243869 13 1 0 1.278571 2.103393 -0.316639 14 1 0 1.120453 1.234884 1.255518 15 1 0 -1.076764 1.310230 1.244126 16 1 0 -1.193314 2.134375 -0.351224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5551414 3.8224017 2.4113085 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.4274945090 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Friday\boatTS_QST3_altgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.001366 -0.000774 -0.006400 Ang= -0.76 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724577. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.599989078 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016136819 0.005710650 -0.003462621 2 6 -0.023172630 -0.006819149 0.002227902 3 6 0.005262186 0.001881379 -0.001449794 4 6 0.000172168 -0.002852180 0.008158424 5 6 0.004377465 0.006254708 -0.024882906 6 6 -0.005794466 -0.003943093 0.016889818 7 1 -0.002311177 0.000740067 0.001575769 8 1 0.004089724 0.000517266 -0.001708035 9 1 -0.001813448 -0.001911483 0.003048666 10 1 0.003181924 0.001035266 -0.001996609 11 1 0.001174635 0.002220899 -0.001697453 12 1 -0.002798052 -0.001238572 0.002278818 13 1 -0.000110321 -0.000733075 0.000905050 14 1 -0.000210948 -0.000501346 0.001283666 15 1 0.000823804 0.000360930 -0.001213059 16 1 0.000992315 -0.000722268 0.000042364 ------------------------------------------------------------------- Cartesian Forces: Max 0.024882906 RMS 0.006620479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011360686 RMS 0.002437760 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07761 0.00173 0.01740 0.02126 0.02670 Eigenvalues --- 0.03039 0.04567 0.05247 0.05472 0.05842 Eigenvalues --- 0.05943 0.06817 0.07220 0.07393 0.07609 Eigenvalues --- 0.08362 0.08637 0.08810 0.09051 0.09204 Eigenvalues --- 0.10065 0.11309 0.12649 0.14278 0.15510 Eigenvalues --- 0.17033 0.19417 0.24272 0.30213 0.33698 Eigenvalues --- 0.33715 0.33869 0.33909 0.34594 0.34601 Eigenvalues --- 0.34979 0.34988 0.35051 0.35181 0.38638 Eigenvalues --- 0.82824 0.880301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 D39 1 0.58228 -0.54026 -0.23735 -0.23242 -0.12928 D33 A10 D3 A16 D18 1 0.12518 -0.12050 0.12033 -0.11995 -0.11758 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01894 0.08333 -0.00353 -0.07761 2 R2 -0.60263 -0.54026 0.00235 0.00173 3 R3 0.00193 -0.01368 -0.00383 0.01740 4 R4 0.00145 -0.00288 0.00449 0.02126 5 R5 -0.01803 -0.23242 0.00063 0.02670 6 R6 0.00014 -0.00132 0.00444 0.03039 7 R7 0.63456 0.58228 0.00009 0.04567 8 R8 -0.00159 -0.00823 0.00172 0.05247 9 R9 -0.00113 0.00090 -0.00008 0.05472 10 R10 -0.02319 -0.23735 0.00036 0.05842 11 R11 -0.00113 -0.00044 0.00007 0.05943 12 R12 -0.00159 -0.00674 -0.00079 0.06817 13 R13 0.02366 0.08991 0.00003 0.07220 14 R14 0.00013 -0.00441 0.00030 0.07393 15 R15 0.00145 -0.00467 -0.00054 0.07609 16 R16 0.00193 -0.01202 -0.00032 0.08362 17 A1 0.11754 0.06776 -0.00068 0.08637 18 A2 0.03441 -0.06066 -0.00054 0.08810 19 A3 -0.04907 -0.04046 -0.00214 0.09051 20 A4 -0.05906 0.01191 -0.00038 0.09204 21 A5 0.00890 0.07279 -0.00413 0.10065 22 A6 -0.03364 0.01058 0.00244 0.11309 23 A7 -0.00174 0.01882 -0.00094 0.12649 24 A8 0.00651 0.00337 0.00006 0.14278 25 A9 -0.00389 -0.00321 0.00121 0.15510 26 A10 -0.11796 -0.12050 -0.00011 0.17033 27 A11 -0.01377 0.04650 0.00091 0.19417 28 A12 0.11573 0.05939 0.00687 0.24272 29 A13 0.05078 0.00031 -0.00107 0.30213 30 A14 -0.02374 -0.06559 0.00090 0.33698 31 A15 -0.04207 0.01156 -0.00009 0.33715 32 A16 -0.12001 -0.11995 0.00120 0.33869 33 A17 -0.02088 -0.05374 -0.00003 0.33909 34 A18 0.04746 -0.00978 -0.00037 0.34594 35 A19 0.04538 0.05098 0.00011 0.34601 36 A20 0.05495 0.04554 -0.00104 0.34979 37 A21 -0.04182 0.02179 -0.00038 0.34988 38 A22 0.00267 0.01071 -0.00184 0.35051 39 A23 -0.00954 0.00059 -0.00013 0.35181 40 A24 0.00793 0.01083 0.01150 0.38638 41 A25 0.12383 0.06441 -0.00073 0.82824 42 A26 0.00098 0.07773 -0.01504 0.88030 43 A27 -0.05591 0.01185 0.000001000.00000 44 A28 -0.04436 -0.05177 0.000001000.00000 45 A29 0.02758 -0.06279 0.000001000.00000 46 A30 -0.03292 0.02336 0.000001000.00000 47 D1 0.06281 0.08888 0.000001000.00000 48 D2 0.06212 0.05185 0.000001000.00000 49 D3 0.09281 0.12033 0.000001000.00000 50 D4 0.09212 0.08330 0.000001000.00000 51 D5 0.00220 -0.02194 0.000001000.00000 52 D6 0.00151 -0.05898 0.000001000.00000 53 D7 -0.00126 0.00852 0.000001000.00000 54 D8 0.01731 0.02176 0.000001000.00000 55 D9 0.06111 -0.02669 0.000001000.00000 56 D10 -0.06619 0.04000 0.000001000.00000 57 D11 -0.04762 0.05324 0.000001000.00000 58 D12 -0.00382 0.00479 0.000001000.00000 59 D13 -0.02320 0.00664 0.000001000.00000 60 D14 -0.00463 0.01988 0.000001000.00000 61 D15 0.03917 -0.02857 0.000001000.00000 62 D16 0.05538 0.00775 0.000001000.00000 63 D17 0.08347 0.06804 0.000001000.00000 64 D18 0.00587 -0.11758 0.000001000.00000 65 D19 0.05910 0.04724 0.000001000.00000 66 D20 0.08720 0.10753 0.000001000.00000 67 D21 0.00960 -0.07809 0.000001000.00000 68 D22 0.00823 -0.00811 0.000001000.00000 69 D23 0.01658 -0.00684 0.000001000.00000 70 D24 -0.02375 -0.00020 0.000001000.00000 71 D25 -0.03588 -0.01002 0.000001000.00000 72 D26 -0.02752 -0.00875 0.000001000.00000 73 D27 -0.06786 -0.00212 0.000001000.00000 74 D28 -0.07646 -0.01569 0.000001000.00000 75 D29 -0.06811 -0.01442 0.000001000.00000 76 D30 -0.10844 -0.00778 0.000001000.00000 77 D31 -0.07207 0.00817 0.000001000.00000 78 D32 -0.07649 -0.03942 0.000001000.00000 79 D33 0.00752 0.12518 0.000001000.00000 80 D34 0.00310 0.07759 0.000001000.00000 81 D35 -0.06621 -0.06355 0.000001000.00000 82 D36 -0.07063 -0.11114 0.000001000.00000 83 D37 -0.05483 -0.10180 0.000001000.00000 84 D38 0.00297 0.00936 0.000001000.00000 85 D39 -0.08931 -0.12928 0.000001000.00000 86 D40 -0.05553 -0.05771 0.000001000.00000 87 D41 0.00226 0.05346 0.000001000.00000 88 D42 -0.09002 -0.08518 0.000001000.00000 RFO step: Lambda0=1.604118724D-04 Lambda=-4.16101943D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04600186 RMS(Int)= 0.00169773 Iteration 2 RMS(Cart)= 0.00182932 RMS(Int)= 0.00075361 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00075361 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63721 -0.01053 0.00000 -0.02114 -0.02111 2.61611 R2 3.96669 -0.00069 0.00000 0.03743 0.03744 4.00413 R3 2.03024 0.00057 0.00000 -0.00184 -0.00184 2.02840 R4 2.03296 -0.00003 0.00000 -0.00187 -0.00187 2.03109 R5 2.63243 0.00200 0.00000 -0.02471 -0.02489 2.60754 R6 2.03463 0.00000 0.00000 -0.00355 -0.00355 2.03107 R7 3.84191 -0.00274 0.00000 0.04196 0.04196 3.88388 R8 2.03169 0.00020 0.00000 -0.00346 -0.00346 2.02822 R9 2.03269 0.00006 0.00000 0.00075 0.00075 2.03344 R10 2.62853 0.00395 0.00000 -0.01800 -0.01784 2.61069 R11 2.03303 -0.00006 0.00000 -0.00040 -0.00040 2.03263 R12 2.03252 0.00019 0.00000 -0.00150 -0.00150 2.03102 R13 2.63943 -0.01136 0.00000 -0.02102 -0.02106 2.61837 R14 2.03604 -0.00032 0.00000 -0.00340 -0.00340 2.03264 R15 2.03383 -0.00034 0.00000 -0.00180 -0.00180 2.03203 R16 2.03005 0.00076 0.00000 -0.00049 -0.00049 2.02956 A1 1.83631 -0.00225 0.00000 -0.02698 -0.02707 1.80924 A2 2.07829 0.00094 0.00000 0.00711 0.00638 2.08467 A3 2.04761 0.00151 0.00000 0.02348 0.02235 2.06996 A4 1.79122 -0.00090 0.00000 -0.01179 -0.01146 1.77976 A5 1.63614 -0.00139 0.00000 -0.03209 -0.03189 1.60425 A6 1.98138 0.00036 0.00000 0.01330 0.01241 1.99379 A7 2.07751 0.00573 0.00000 0.01335 0.01044 2.08795 A8 2.03344 -0.00082 0.00000 0.02771 0.02630 2.05974 A9 2.05434 -0.00304 0.00000 0.01168 0.00976 2.06410 A10 1.85486 -0.00230 0.00000 -0.03843 -0.03919 1.81567 A11 2.06644 0.00119 0.00000 0.02622 0.02609 2.09252 A12 2.04176 0.00073 0.00000 0.00118 -0.00036 2.04139 A13 1.77759 0.00041 0.00000 -0.00185 -0.00131 1.77629 A14 1.64953 -0.00023 0.00000 -0.02627 -0.02614 1.62339 A15 1.98841 -0.00060 0.00000 0.01422 0.01363 2.00204 A16 1.86722 -0.00385 0.00000 -0.02273 -0.02304 1.84418 A17 1.64576 0.00018 0.00000 -0.03839 -0.03835 1.60741 A18 1.77525 0.00118 0.00000 0.00866 0.00899 1.78424 A19 2.05523 0.00060 0.00000 0.01231 0.01157 2.06680 A20 2.05590 0.00149 0.00000 0.00521 0.00483 2.06073 A21 1.98136 -0.00047 0.00000 0.01620 0.01592 1.99728 A22 2.08756 0.00585 0.00000 0.02249 0.02039 2.10795 A23 2.04687 -0.00280 0.00000 0.01414 0.01119 2.05806 A24 2.02784 -0.00107 0.00000 0.02305 0.02027 2.04811 A25 1.83488 -0.00172 0.00000 -0.03149 -0.03176 1.80312 A26 1.63235 -0.00131 0.00000 -0.02352 -0.02327 1.60908 A27 1.79800 -0.00137 0.00000 -0.01474 -0.01447 1.78353 A28 2.05496 0.00131 0.00000 0.01523 0.01429 2.06925 A29 2.07375 0.00082 0.00000 0.01141 0.01049 2.08424 A30 1.97775 0.00060 0.00000 0.01690 0.01611 1.99386 D1 1.06585 0.00172 0.00000 0.03456 0.03433 1.10018 D2 -1.56225 -0.00107 0.00000 -0.07486 -0.07567 -1.63792 D3 3.05962 -0.00055 0.00000 0.00374 0.00369 3.06331 D4 0.43153 -0.00335 0.00000 -0.10567 -0.10632 0.32521 D5 -0.72332 0.00411 0.00000 0.07948 0.08012 -0.64320 D6 2.93177 0.00132 0.00000 -0.02993 -0.02989 2.90188 D7 -0.00417 0.00013 0.00000 0.05479 0.05490 0.05072 D8 -2.09830 -0.00041 0.00000 0.05398 0.05383 -2.04447 D9 2.17924 -0.00043 0.00000 0.04563 0.04573 2.22497 D10 -2.19009 0.00055 0.00000 0.06509 0.06514 -2.12495 D11 1.99897 0.00001 0.00000 0.06428 0.06408 2.06305 D12 -0.00668 -0.00001 0.00000 0.05594 0.05598 0.04930 D13 2.08380 0.00073 0.00000 0.06228 0.06252 2.14632 D14 -0.01033 0.00019 0.00000 0.06147 0.06145 0.05113 D15 -2.01597 0.00017 0.00000 0.05312 0.05335 -1.96262 D16 -1.08382 -0.00133 0.00000 -0.09530 -0.09552 -1.17934 D17 -3.06723 -0.00085 0.00000 -0.07993 -0.07946 3.13649 D18 0.72997 -0.00267 0.00000 -0.14928 -0.14948 0.58049 D19 1.53820 0.00218 0.00000 0.02007 0.01956 1.55776 D20 -0.44521 0.00266 0.00000 0.03544 0.03562 -0.40959 D21 -2.93119 0.00084 0.00000 -0.03391 -0.03440 -2.96559 D22 0.01809 -0.00001 0.00000 0.07802 0.07754 0.09563 D23 2.12554 -0.00032 0.00000 0.06985 0.07013 2.19566 D24 -2.14862 -0.00055 0.00000 0.07806 0.07805 -2.07057 D25 2.19234 0.00050 0.00000 0.08939 0.08892 2.28127 D26 -1.98340 0.00019 0.00000 0.08121 0.08151 -1.90189 D27 0.02563 -0.00004 0.00000 0.08942 0.08943 0.11507 D28 -2.07306 -0.00011 0.00000 0.09671 0.09591 -1.97714 D29 0.03438 -0.00042 0.00000 0.08853 0.08850 0.12289 D30 2.04341 -0.00065 0.00000 0.09674 0.09643 2.13984 D31 1.05383 0.00134 0.00000 0.00641 0.00615 1.05998 D32 -1.56031 -0.00224 0.00000 -0.12023 -0.12038 -1.68069 D33 -0.76885 0.00325 0.00000 0.06170 0.06181 -0.70704 D34 2.90020 -0.00034 0.00000 -0.06494 -0.06472 2.83548 D35 3.03720 0.00095 0.00000 0.00418 0.00386 3.04106 D36 0.42306 -0.00264 0.00000 -0.12247 -0.12267 0.30039 D37 -1.04582 -0.00220 0.00000 -0.06807 -0.06816 -1.11399 D38 0.74085 -0.00427 0.00000 -0.10905 -0.10961 0.63125 D39 -3.04466 0.00034 0.00000 -0.03274 -0.03262 -3.07728 D40 1.57386 0.00081 0.00000 0.05464 0.05502 1.62888 D41 -2.92265 -0.00126 0.00000 0.01366 0.01358 -2.90907 D42 -0.42497 0.00335 0.00000 0.08997 0.09056 -0.33442 Item Value Threshold Converged? Maximum Force 0.011361 0.000450 NO RMS Force 0.002438 0.000300 NO Maximum Displacement 0.162758 0.001800 NO RMS Displacement 0.046667 0.001200 NO Predicted change in Energy=-2.525073D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.169442 -2.388402 -2.447287 2 6 0 -0.179960 -1.910274 -1.605360 3 6 0 0.437621 -2.770622 -0.720834 4 6 0 -1.044737 -3.259009 0.616397 5 6 0 -2.196446 -2.673934 0.126659 6 6 0 -2.693923 -3.021694 -1.118900 7 1 0 -1.698054 -1.703473 -3.082578 8 1 0 -0.171119 -0.858813 -1.382784 9 1 0 -2.482303 -1.715713 0.522985 10 1 0 -2.606410 -4.044122 -1.440250 11 1 0 -3.556689 -2.510833 -1.503777 12 1 0 -1.064300 -3.377162 -2.855337 13 1 0 1.208546 -2.405454 -0.069467 14 1 0 0.564138 -3.790436 -1.039983 15 1 0 -0.897377 -4.312285 0.455587 16 1 0 -0.645248 -2.890656 1.543681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384385 0.000000 3 C 2.389432 1.379852 0.000000 4 C 3.187423 2.739184 2.055260 0.000000 5 C 2.785940 2.765733 2.768736 1.381516 0.000000 6 C 2.118893 2.791398 3.166711 2.405699 1.385582 7 H 1.073384 2.128273 3.358236 4.065578 3.389600 8 H 2.114109 1.074797 2.112761 3.243590 3.110471 9 H 3.316418 3.141415 3.344529 2.111180 1.075629 10 H 2.412552 3.235464 3.377201 2.699078 2.121483 11 H 2.569853 3.431222 4.078603 3.371173 2.129597 12 H 1.074805 2.120439 2.679508 3.473799 3.266280 13 H 3.362907 2.128877 1.073290 2.505244 3.421186 14 H 2.636570 2.099605 1.076050 2.369491 3.198195 15 H 3.493139 3.245280 2.354339 1.075623 2.116593 16 H 4.056459 3.330781 2.512975 1.074770 2.112139 6 7 8 9 10 6 C 0.000000 7 H 2.566221 0.000000 8 H 3.333500 2.436037 0.000000 9 H 2.108591 3.689889 3.115735 0.000000 10 H 1.075306 3.000165 4.010004 3.048144 0.000000 11 H 1.073999 2.568845 3.769070 2.427815 1.805004 12 H 2.407746 1.804028 3.050945 4.022960 2.196681 13 H 4.087826 4.244989 2.453646 3.801198 4.372432 14 H 3.348455 3.693930 3.041797 4.003517 3.205766 15 H 2.715182 4.468287 3.979137 3.042814 2.566496 16 H 3.362079 4.890815 3.594076 2.407713 3.752397 11 12 13 14 15 11 H 0.000000 12 H 2.964666 0.000000 13 H 4.977530 3.724395 0.000000 14 H 4.339781 2.473482 1.809790 0.000000 15 H 3.762482 3.444494 2.889048 2.155245 0.000000 16 H 4.231755 4.445633 2.504840 2.991244 1.807912 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 1.065007 -1.201550 0.143432 2 6 0 1.375418 0.018489 -0.432477 3 6 0 1.029930 1.186527 0.215842 4 6 0 -1.024087 1.205801 0.147003 5 6 0 -1.390098 -0.005509 -0.407392 6 6 0 -1.052819 -1.198885 0.210615 7 1 0 1.269544 -2.106833 -0.395809 8 1 0 1.522875 0.051491 -1.496600 9 1 0 -1.591466 -0.035654 -1.463573 10 1 0 -1.059965 -1.241353 1.285059 11 1 0 -1.296079 -2.128526 -0.269037 12 1 0 1.134731 -1.298901 1.211546 13 1 0 1.272720 2.134700 -0.224579 14 1 0 1.050338 1.171844 1.291598 15 1 0 -1.098123 1.323863 1.213560 16 1 0 -1.224685 2.100132 -0.414302 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5772821 3.8510537 2.4340594 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2557914931 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Friday\boatTS_QST3_altgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.001020 -0.001519 -0.008834 Ang= -1.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724605. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.601842653 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0014 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 0.007453211 0.005973071 -0.002621167 2 6 -0.008424021 -0.001149701 -0.009895818 3 6 0.003601009 -0.004111524 0.004148842 4 6 0.005964697 -0.003664244 0.006558147 5 6 -0.008892108 0.000296700 -0.011933192 6 6 -0.004398156 -0.001015625 0.011359650 7 1 -0.001385850 0.000525678 0.000242134 8 1 0.001036539 0.000862230 -0.000629278 9 1 0.000499839 0.000673964 -0.000035722 10 1 0.001346305 0.000807183 -0.000650290 11 1 0.000649356 0.001034091 -0.001079172 12 1 -0.000609932 -0.000132278 0.001279745 13 1 -0.000128310 0.000076146 0.001421765 14 1 0.002645538 0.000926653 0.000595119 15 1 -0.000132994 0.000606393 0.000599267 16 1 0.000774876 -0.001708739 0.000639970 ------------------------------------------------------------------- Cartesian Forces: Max 0.011933192 RMS 0.004097916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010266593 RMS 0.002038886 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07665 0.00653 0.01609 0.02015 0.02611 Eigenvalues --- 0.03126 0.04383 0.05222 0.05385 0.06027 Eigenvalues --- 0.06153 0.06988 0.07135 0.07366 0.07747 Eigenvalues --- 0.08298 0.08529 0.08732 0.08955 0.09130 Eigenvalues --- 0.10099 0.11177 0.12590 0.14869 0.16026 Eigenvalues --- 0.16622 0.19238 0.24251 0.30152 0.33697 Eigenvalues --- 0.33715 0.33867 0.33909 0.34594 0.34601 Eigenvalues --- 0.34984 0.34988 0.35059 0.35181 0.38617 Eigenvalues --- 0.82501 0.880791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 D3 1 0.56236 -0.55360 -0.23297 -0.22634 0.12280 D39 D4 A16 D42 D33 1 -0.11907 0.11837 -0.11472 -0.11368 0.11101 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00018 0.08802 -0.00743 -0.07665 2 R2 -0.54319 -0.55360 -0.00001 0.00653 3 R3 0.00178 -0.01305 0.00239 0.01609 4 R4 0.00135 -0.00223 0.00191 0.02015 5 R5 -0.02295 -0.22634 0.00014 0.02611 6 R6 0.00019 -0.00030 0.00008 0.03126 7 R7 0.57975 0.56236 0.00039 0.04383 8 R8 -0.00134 -0.00704 0.00243 0.05222 9 R9 -0.00096 0.00074 0.00048 0.05385 10 R10 -0.00738 -0.23297 0.00048 0.06027 11 R11 -0.00096 -0.00031 0.00067 0.06153 12 R12 -0.00136 -0.00614 0.00092 0.06988 13 R13 0.03418 0.09429 -0.00030 0.07135 14 R14 0.00018 -0.00374 0.00021 0.07366 15 R15 0.00135 -0.00436 -0.00395 0.07747 16 R16 0.00178 -0.01161 -0.00053 0.08298 17 A1 0.08462 0.07546 -0.00029 0.08529 18 A2 -0.04494 -0.05766 0.00171 0.08732 19 A3 0.04609 -0.04273 0.00115 0.08955 20 A4 -0.02642 0.01228 0.00047 0.09130 21 A5 -0.00052 0.08096 0.00335 0.10099 22 A6 -0.03269 0.01115 -0.00134 0.11177 23 A7 0.05789 0.01531 -0.00050 0.12590 24 A8 -0.02062 -0.00554 -0.00072 0.14869 25 A9 -0.03795 -0.00745 -0.00329 0.16026 26 A10 -0.12391 -0.11023 -0.00012 0.16622 27 A11 0.08632 0.03654 0.00204 0.19238 28 A12 0.00047 0.05500 -0.00157 0.24251 29 A13 0.05372 0.00165 0.00028 0.30152 30 A14 -0.01882 -0.05820 0.00085 0.33697 31 A15 -0.03986 0.00292 0.00025 0.33715 32 A16 -0.08632 -0.11472 0.00026 0.33867 33 A17 -0.00459 -0.04167 0.00003 0.33909 34 A18 0.01266 -0.01313 0.00005 0.34594 35 A19 -0.05043 0.04359 0.00010 0.34601 36 A20 0.12657 0.04315 -0.00178 0.34984 37 A21 -0.03709 0.01347 -0.00087 0.34988 38 A22 -0.04729 0.00970 -0.00350 0.35059 39 A23 0.01155 -0.00787 -0.00039 0.35181 40 A24 0.03910 0.00081 0.01344 0.38617 41 A25 0.13765 0.07537 -0.00135 0.82501 42 A26 -0.00297 0.08167 -0.00648 0.88079 43 A27 -0.04702 0.01356 0.000001000.00000 44 A28 -0.06350 -0.04803 0.000001000.00000 45 A29 -0.02535 -0.06494 0.000001000.00000 46 A30 0.03865 0.02284 0.000001000.00000 47 D1 0.04571 0.08239 0.000001000.00000 48 D2 0.05662 0.07795 0.000001000.00000 49 D3 0.05054 0.12280 0.000001000.00000 50 D4 0.06146 0.11837 0.000001000.00000 51 D5 -0.01984 -0.04424 0.000001000.00000 52 D6 -0.00892 -0.04867 0.000001000.00000 53 D7 0.04086 -0.00764 0.000001000.00000 54 D8 0.08308 0.00469 0.000001000.00000 55 D9 0.05071 -0.04188 0.000001000.00000 56 D10 0.06656 0.01902 0.000001000.00000 57 D11 0.10877 0.03135 0.000001000.00000 58 D12 0.07641 -0.01522 0.000001000.00000 59 D13 0.10403 -0.01443 0.000001000.00000 60 D14 0.14625 -0.00210 0.000001000.00000 61 D15 0.11388 -0.04867 0.000001000.00000 62 D16 0.08444 0.03991 0.000001000.00000 63 D17 0.06269 0.09937 0.000001000.00000 64 D18 -0.00763 -0.07155 0.000001000.00000 65 D19 0.07753 0.04481 0.000001000.00000 66 D20 0.05578 0.10427 0.000001000.00000 67 D21 -0.01454 -0.06665 0.000001000.00000 68 D22 -0.07712 -0.03822 0.000001000.00000 69 D23 -0.14993 -0.03017 0.000001000.00000 70 D24 -0.18761 -0.02889 0.000001000.00000 71 D25 -0.00981 -0.04421 0.000001000.00000 72 D26 -0.08262 -0.03617 0.000001000.00000 73 D27 -0.12030 -0.03489 0.000001000.00000 74 D28 -0.04726 -0.05592 0.000001000.00000 75 D29 -0.12008 -0.04787 0.000001000.00000 76 D30 -0.15776 -0.04659 0.000001000.00000 77 D31 -0.04252 0.00834 0.000001000.00000 78 D32 -0.06113 0.00097 0.000001000.00000 79 D33 0.03528 0.11101 0.000001000.00000 80 D34 0.01667 0.10365 0.000001000.00000 81 D35 -0.01932 -0.06564 0.000001000.00000 82 D36 -0.03793 -0.07300 0.000001000.00000 83 D37 -0.05395 -0.08055 0.000001000.00000 84 D38 0.00300 0.04506 0.000001000.00000 85 D39 -0.08034 -0.11907 0.000001000.00000 86 D40 -0.04139 -0.07516 0.000001000.00000 87 D41 0.01555 0.05045 0.000001000.00000 88 D42 -0.06779 -0.11368 0.000001000.00000 RFO step: Lambda0=7.132554855D-04 Lambda=-1.67441689D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02260550 RMS(Int)= 0.00027440 Iteration 2 RMS(Cart)= 0.00029255 RMS(Int)= 0.00013543 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00013543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61611 -0.00474 0.00000 0.00195 0.00189 2.61800 R2 4.00413 0.00512 0.00000 0.02348 0.02343 4.02755 R3 2.02840 0.00087 0.00000 0.00038 0.00038 2.02878 R4 2.03109 -0.00042 0.00000 -0.00178 -0.00178 2.02931 R5 2.60754 0.00978 0.00000 -0.00019 -0.00023 2.60732 R6 2.03107 0.00072 0.00000 0.00171 0.00171 2.03278 R7 3.88388 0.00220 0.00000 0.13902 0.13907 4.02295 R8 2.02822 0.00080 0.00000 0.00185 0.00185 2.03007 R9 2.03344 -0.00074 0.00000 -0.00251 -0.00251 2.03093 R10 2.61069 0.01027 0.00000 0.00012 0.00018 2.61087 R11 2.03263 -0.00070 0.00000 -0.00245 -0.00245 2.03018 R12 2.03102 0.00025 0.00000 0.00013 0.00013 2.03115 R13 2.61837 -0.00635 0.00000 -0.00036 -0.00033 2.61804 R14 2.03264 0.00045 0.00000 0.00017 0.00017 2.03281 R15 2.03203 -0.00046 0.00000 -0.00247 -0.00247 2.02957 R16 2.02956 0.00036 0.00000 -0.00100 -0.00100 2.02857 A1 1.80924 -0.00091 0.00000 0.00458 0.00454 1.81378 A2 2.08467 0.00048 0.00000 0.00165 0.00159 2.08626 A3 2.06996 0.00019 0.00000 -0.00377 -0.00371 2.06625 A4 1.77976 -0.00004 0.00000 0.00257 0.00266 1.78242 A5 1.60425 -0.00074 0.00000 -0.00515 -0.00522 1.59902 A6 1.99379 0.00024 0.00000 0.00065 0.00066 1.99445 A7 2.08795 0.00333 0.00000 0.02017 0.02013 2.10808 A8 2.05974 -0.00178 0.00000 -0.00897 -0.00917 2.05057 A9 2.06410 -0.00151 0.00000 -0.00038 -0.00060 2.06350 A10 1.81567 -0.00017 0.00000 -0.00851 -0.00862 1.80705 A11 2.09252 0.00052 0.00000 -0.00045 -0.00083 2.09169 A12 2.04139 0.00018 0.00000 0.01771 0.01764 2.05903 A13 1.77629 -0.00032 0.00000 -0.02082 -0.02089 1.75539 A14 1.62339 0.00059 0.00000 -0.00560 -0.00543 1.61795 A15 2.00204 -0.00078 0.00000 0.00313 0.00286 2.00490 A16 1.84418 -0.00227 0.00000 -0.02540 -0.02519 1.81899 A17 1.60741 0.00068 0.00000 -0.01353 -0.01322 1.59419 A18 1.78424 0.00107 0.00000 -0.00895 -0.00905 1.77519 A19 2.06680 0.00042 0.00000 0.01976 0.01923 2.08604 A20 2.06073 0.00081 0.00000 0.00727 0.00680 2.06754 A21 1.99728 -0.00092 0.00000 0.00132 0.00094 1.99822 A22 2.10795 0.00345 0.00000 0.01879 0.01860 2.12655 A23 2.05806 -0.00175 0.00000 -0.00198 -0.00208 2.05598 A24 2.04811 -0.00158 0.00000 -0.00733 -0.00740 2.04071 A25 1.80312 0.00039 0.00000 0.00656 0.00670 1.80982 A26 1.60908 -0.00071 0.00000 -0.00292 -0.00300 1.60608 A27 1.78353 -0.00143 0.00000 -0.00671 -0.00674 1.77680 A28 2.06925 0.00012 0.00000 -0.00081 -0.00087 2.06838 A29 2.08424 0.00048 0.00000 0.00291 0.00295 2.08719 A30 1.99386 0.00032 0.00000 -0.00084 -0.00084 1.99302 D1 1.10018 -0.00070 0.00000 -0.00047 -0.00065 1.09952 D2 -1.63792 -0.00045 0.00000 -0.02940 -0.02949 -1.66741 D3 3.06331 -0.00116 0.00000 0.00683 0.00673 3.07004 D4 0.32521 -0.00090 0.00000 -0.02210 -0.02210 0.30311 D5 -0.64320 0.00066 0.00000 0.00422 0.00413 -0.63907 D6 2.90188 0.00092 0.00000 -0.02472 -0.02471 2.87718 D7 0.05072 0.00001 0.00000 0.00093 0.00084 0.05156 D8 -2.04447 0.00002 0.00000 0.00145 0.00143 -2.04304 D9 2.22497 0.00008 0.00000 0.00404 0.00401 2.22898 D10 -2.12495 -0.00012 0.00000 -0.00400 -0.00408 -2.12903 D11 2.06305 -0.00010 0.00000 -0.00348 -0.00349 2.05956 D12 0.04930 -0.00004 0.00000 -0.00089 -0.00091 0.04839 D13 2.14632 -0.00017 0.00000 -0.00373 -0.00380 2.14251 D14 0.05113 -0.00016 0.00000 -0.00321 -0.00322 0.04791 D15 -1.96262 -0.00010 0.00000 -0.00063 -0.00064 -1.96325 D16 -1.17934 0.00085 0.00000 0.01509 0.01500 -1.16435 D17 3.13649 0.00111 0.00000 0.04778 0.04779 -3.09890 D18 0.58049 0.00151 0.00000 0.00991 0.00976 0.59025 D19 1.55776 0.00053 0.00000 0.04215 0.04213 1.59989 D20 -0.40959 0.00079 0.00000 0.07484 0.07492 -0.33466 D21 -2.96559 0.00120 0.00000 0.03697 0.03690 -2.92870 D22 0.09563 -0.00042 0.00000 -0.01134 -0.01131 0.08432 D23 2.19566 -0.00020 0.00000 -0.00034 -0.00026 2.19541 D24 -2.07057 -0.00083 0.00000 -0.00375 -0.00380 -2.07437 D25 2.28127 -0.00006 0.00000 -0.02495 -0.02490 2.25636 D26 -1.90189 0.00016 0.00000 -0.01395 -0.01384 -1.91573 D27 0.11507 -0.00047 0.00000 -0.01736 -0.01739 0.09768 D28 -1.97714 -0.00076 0.00000 -0.02649 -0.02645 -2.00359 D29 0.12289 -0.00054 0.00000 -0.01549 -0.01539 0.10750 D30 2.13984 -0.00117 0.00000 -0.01890 -0.01893 2.12091 D31 1.05998 -0.00041 0.00000 0.00595 0.00605 1.06603 D32 -1.68069 -0.00035 0.00000 -0.01850 -0.01851 -1.69920 D33 -0.70704 -0.00002 0.00000 0.02989 0.03019 -0.67685 D34 2.83548 0.00004 0.00000 0.00544 0.00564 2.84112 D35 3.04106 -0.00023 0.00000 -0.01924 -0.01925 3.02181 D36 0.30039 -0.00017 0.00000 -0.04368 -0.04380 0.25659 D37 -1.11399 -0.00050 0.00000 -0.01499 -0.01492 -1.12891 D38 0.63125 -0.00106 0.00000 -0.01482 -0.01480 0.61645 D39 -3.07728 0.00077 0.00000 -0.01269 -0.01271 -3.09000 D40 1.62888 -0.00061 0.00000 0.01047 0.01055 1.63943 D41 -2.90907 -0.00117 0.00000 0.01063 0.01067 -2.89840 D42 -0.33442 0.00066 0.00000 0.01276 0.01275 -0.32167 Item Value Threshold Converged? Maximum Force 0.010267 0.000450 NO RMS Force 0.002039 0.000300 NO Maximum Displacement 0.085592 0.001800 NO RMS Displacement 0.022587 0.001200 NO Predicted change in Energy=-5.067424D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.172933 -2.383303 -2.457175 2 6 0 -0.170795 -1.916218 -1.622403 3 6 0 0.464474 -2.764195 -0.738645 4 6 0 -1.068013 -3.279783 0.646158 5 6 0 -2.204006 -2.684408 0.132439 6 6 0 -2.703096 -3.017906 -1.116178 7 1 0 -1.699146 -1.693613 -3.089636 8 1 0 -0.143198 -0.859570 -1.422745 9 1 0 -2.496365 -1.730668 0.535025 10 1 0 -2.621674 -4.036981 -1.445320 11 1 0 -3.560694 -2.498815 -1.500121 12 1 0 -1.078074 -3.372149 -2.865058 13 1 0 1.211986 -2.377966 -0.070738 14 1 0 0.609431 -3.786521 -1.036742 15 1 0 -0.899056 -4.327891 0.481535 16 1 0 -0.664544 -2.902898 1.568357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385385 0.000000 3 C 2.404064 1.379732 0.000000 4 C 3.231929 2.794759 2.128855 0.000000 5 C 2.803547 2.793480 2.808191 1.381614 0.000000 6 C 2.131289 2.807584 3.200062 2.418244 1.385408 7 H 1.073583 2.130301 3.369652 4.107362 3.408567 8 H 2.110015 1.075700 2.113021 3.315581 3.161575 9 H 3.336266 3.177610 3.384816 2.110047 1.075719 10 H 2.420197 3.245890 3.412284 2.713207 2.119723 11 H 2.575015 3.441771 4.105149 3.380811 2.130798 12 H 1.073864 2.118273 2.696423 3.512446 3.275012 13 H 3.373863 2.129075 1.074266 2.554527 3.435722 14 H 2.676466 2.109452 1.074721 2.429558 3.239917 15 H 3.534466 3.282238 2.406906 1.074327 2.127393 16 H 4.090642 3.376133 2.572193 1.074840 2.116492 6 7 8 9 10 6 C 0.000000 7 H 2.579962 0.000000 8 H 3.362361 2.427988 0.000000 9 H 2.103852 3.711482 3.182620 0.000000 10 H 1.074001 3.007691 4.029801 3.042458 0.000000 11 H 1.073472 2.576872 3.791094 2.421708 1.802974 12 H 2.413456 1.803788 3.044227 4.033185 2.200082 13 H 4.102479 4.249326 2.443353 3.812848 4.397585 14 H 3.401458 3.731510 3.046718 4.042642 3.266452 15 H 2.742865 4.509194 4.028257 3.049562 2.600925 16 H 3.372781 4.922364 3.659738 2.407793 3.768123 11 12 13 14 15 11 H 0.000000 12 H 2.964653 0.000000 13 H 4.983595 3.747133 0.000000 14 H 4.388946 2.522324 1.811150 0.000000 15 H 3.789037 3.484993 2.926382 2.207663 0.000000 16 H 4.238694 4.477318 2.546282 3.031557 1.807425 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 1.104236 -1.179844 0.145152 2 6 0 1.391618 0.050992 -0.422075 3 6 0 1.029154 1.222148 0.210915 4 6 0 -1.098421 1.185248 0.147001 5 6 0 -1.400136 -0.045455 -0.403631 6 6 0 -1.025531 -1.231146 0.207241 7 1 0 1.335805 -2.078403 -0.394799 8 1 0 1.568969 0.079677 -1.482666 9 1 0 -1.609260 -0.085624 -1.458062 10 1 0 -1.031008 -1.279078 1.280158 11 1 0 -1.236829 -2.166146 -0.275948 12 1 0 1.168037 -1.277432 1.212668 13 1 0 1.224233 2.167347 -0.260879 14 1 0 1.047245 1.240950 1.285319 15 1 0 -1.157842 1.317844 1.211457 16 1 0 -1.314866 2.069212 -0.424873 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5432855 3.7556893 2.3809082 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8232373797 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Friday\boatTS_QST3_altgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 0.001563 0.000622 -0.013821 Ang= 1.60 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724519. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602371247 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001253452 0.000342940 0.000070356 2 6 -0.003736943 -0.001049778 -0.001760984 3 6 0.002486548 0.001573730 -0.000218295 4 6 -0.000594703 0.000078321 0.002918039 5 6 -0.001502305 0.000133473 -0.004676222 6 6 0.000239218 -0.001248093 0.002835350 7 1 -0.000729060 0.000533063 0.000296326 8 1 0.000486031 0.000093454 0.000859477 9 1 0.001435652 0.000978089 0.000170119 10 1 0.000935208 -0.000364995 -0.000748998 11 1 0.000142572 0.001140778 -0.000410457 12 1 -0.000701770 -0.000818915 0.000435124 13 1 -0.000329317 -0.000275321 0.000196664 14 1 -0.000108720 -0.000329782 0.001477898 15 1 0.000298826 0.000484888 -0.001581470 16 1 0.000425311 -0.001271853 0.000137073 ------------------------------------------------------------------- Cartesian Forces: Max 0.004676222 RMS 0.001352122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002170725 RMS 0.000630104 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07948 0.00698 0.01781 0.01957 0.02631 Eigenvalues --- 0.03265 0.04322 0.05182 0.05311 0.06070 Eigenvalues --- 0.06185 0.06944 0.07074 0.07340 0.07722 Eigenvalues --- 0.08270 0.08537 0.08686 0.08993 0.09147 Eigenvalues --- 0.10293 0.11121 0.12602 0.15023 0.16289 Eigenvalues --- 0.16518 0.19263 0.24289 0.30207 0.33698 Eigenvalues --- 0.33716 0.33867 0.33909 0.34595 0.34601 Eigenvalues --- 0.34986 0.35001 0.35052 0.35181 0.38227 Eigenvalues --- 0.82705 0.879841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 R2 R10 R5 D33 1 0.56441 -0.54787 -0.22984 -0.22248 0.13272 D34 A16 D20 D3 D39 1 0.11916 -0.11794 0.11538 0.11348 -0.11289 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00076 0.08580 0.00083 -0.07948 2 R2 -0.53953 -0.54787 -0.00009 0.00698 3 R3 0.00183 -0.01099 0.00096 0.01781 4 R4 0.00141 0.00015 0.00036 0.01957 5 R5 -0.02396 -0.22248 0.00022 0.02631 6 R6 0.00022 0.00089 0.00124 0.03265 7 R7 0.58357 0.56441 -0.00014 0.04322 8 R8 -0.00131 -0.00806 0.00061 0.05182 9 R9 -0.00090 0.00006 0.00014 0.05311 10 R10 -0.00711 -0.22984 0.00070 0.06070 11 R11 -0.00090 -0.00144 -0.00034 0.06185 12 R12 -0.00132 -0.00702 0.00041 0.06944 13 R13 0.03329 0.08891 -0.00031 0.07074 14 R14 0.00022 -0.00139 -0.00003 0.07340 15 R15 0.00141 -0.00152 -0.00057 0.07722 16 R16 0.00183 -0.00925 0.00001 0.08270 17 A1 0.08525 0.07350 -0.00033 0.08537 18 A2 -0.04426 -0.05825 0.00032 0.08686 19 A3 0.04622 -0.03665 -0.00051 0.08993 20 A4 -0.02541 0.00829 -0.00031 0.09147 21 A5 -0.00185 0.07251 -0.00116 0.10293 22 A6 -0.03383 0.01328 0.00130 0.11121 23 A7 0.05674 0.02266 -0.00099 0.12602 24 A8 -0.02028 -0.00238 -0.00022 0.15023 25 A9 -0.03706 -0.01604 0.00157 0.16289 26 A10 -0.12551 -0.11282 -0.00034 0.16518 27 A11 0.08658 0.03912 0.00002 0.19263 28 A12 -0.00204 0.05786 0.00098 0.24289 29 A13 0.05376 -0.00188 0.00042 0.30207 30 A14 -0.01477 -0.06775 -0.00012 0.33698 31 A15 -0.04128 -0.00057 -0.00007 0.33716 32 A16 -0.08500 -0.11794 0.00022 0.33867 33 A17 -0.00379 -0.04906 -0.00004 0.33909 34 A18 0.01347 -0.01468 0.00052 0.34595 35 A19 -0.05359 0.04073 0.00024 0.34601 36 A20 0.12664 0.04596 -0.00006 0.34986 37 A21 -0.03851 0.01162 0.00073 0.35001 38 A22 -0.04967 0.01399 -0.00026 0.35052 39 A23 0.01410 -0.01614 0.00004 0.35181 40 A24 0.03872 0.00629 0.00381 0.38227 41 A25 0.13665 0.07330 -0.00102 0.82705 42 A26 -0.00262 0.07661 -0.00224 0.87984 43 A27 -0.04687 0.00431 0.000001000.00000 44 A28 -0.06484 -0.04324 0.000001000.00000 45 A29 -0.02304 -0.06359 0.000001000.00000 46 A30 0.03815 0.02623 0.000001000.00000 47 D1 0.04432 0.07977 0.000001000.00000 48 D2 0.05461 0.07092 0.000001000.00000 49 D3 0.05124 0.11348 0.000001000.00000 50 D4 0.06154 0.10463 0.000001000.00000 51 D5 -0.01964 -0.03712 0.000001000.00000 52 D6 -0.00935 -0.04597 0.000001000.00000 53 D7 0.04261 -0.00589 0.000001000.00000 54 D8 0.08636 0.00287 0.000001000.00000 55 D9 0.05413 -0.04373 0.000001000.00000 56 D10 0.06650 0.02351 0.000001000.00000 57 D11 0.11025 0.03227 0.000001000.00000 58 D12 0.07802 -0.01433 0.000001000.00000 59 D13 0.10523 -0.00948 0.000001000.00000 60 D14 0.14898 -0.00071 0.000001000.00000 61 D15 0.11675 -0.04731 0.000001000.00000 62 D16 0.08171 0.04022 0.000001000.00000 63 D17 0.06199 0.10354 0.000001000.00000 64 D18 -0.00989 -0.08607 0.000001000.00000 65 D19 0.07504 0.05206 0.000001000.00000 66 D20 0.05531 0.11538 0.000001000.00000 67 D21 -0.01656 -0.07422 0.000001000.00000 68 D22 -0.07558 -0.04129 0.000001000.00000 69 D23 -0.14811 -0.03497 0.000001000.00000 70 D24 -0.18697 -0.03664 0.000001000.00000 71 D25 -0.00685 -0.04320 0.000001000.00000 72 D26 -0.07938 -0.03688 0.000001000.00000 73 D27 -0.11824 -0.03855 0.000001000.00000 74 D28 -0.04496 -0.05967 0.000001000.00000 75 D29 -0.11749 -0.05335 0.000001000.00000 76 D30 -0.15635 -0.05502 0.000001000.00000 77 D31 -0.04149 0.01521 0.000001000.00000 78 D32 -0.05980 0.00165 0.000001000.00000 79 D33 0.03472 0.13272 0.000001000.00000 80 D34 0.01641 0.11916 0.000001000.00000 81 D35 -0.02079 -0.06143 0.000001000.00000 82 D36 -0.03911 -0.07499 0.000001000.00000 83 D37 -0.05434 -0.08676 0.000001000.00000 84 D38 0.00153 0.03304 0.000001000.00000 85 D39 -0.08177 -0.11289 0.000001000.00000 86 D40 -0.04099 -0.07790 0.000001000.00000 87 D41 0.01489 0.04190 0.000001000.00000 88 D42 -0.06841 -0.10404 0.000001000.00000 RFO step: Lambda0=8.644556902D-06 Lambda=-2.44642875D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00690999 RMS(Int)= 0.00004950 Iteration 2 RMS(Cart)= 0.00004284 RMS(Int)= 0.00002419 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61800 -0.00088 0.00000 -0.00172 -0.00173 2.61627 R2 4.02755 -0.00165 0.00000 0.02186 0.02186 4.04941 R3 2.02878 0.00053 0.00000 0.00117 0.00117 2.02994 R4 2.02931 0.00053 0.00000 0.00154 0.00154 2.03085 R5 2.60732 0.00120 0.00000 0.00298 0.00299 2.61030 R6 2.03278 0.00026 0.00000 0.00069 0.00069 2.03347 R7 4.02295 -0.00019 0.00000 -0.00536 -0.00536 4.01760 R8 2.03007 -0.00021 0.00000 -0.00056 -0.00056 2.02951 R9 2.03093 -0.00011 0.00000 -0.00062 -0.00062 2.03031 R10 2.61087 0.00099 0.00000 0.00294 0.00294 2.61381 R11 2.03018 -0.00018 0.00000 -0.00096 -0.00096 2.02923 R12 2.03115 -0.00017 0.00000 -0.00056 -0.00056 2.03059 R13 2.61804 -0.00217 0.00000 -0.00401 -0.00400 2.61404 R14 2.03281 0.00054 0.00000 0.00120 0.00120 2.03401 R15 2.02957 0.00065 0.00000 0.00164 0.00164 2.03121 R16 2.02857 0.00058 0.00000 0.00142 0.00142 2.02998 A1 1.81378 -0.00027 0.00000 -0.00438 -0.00438 1.80940 A2 2.08626 0.00002 0.00000 0.00051 0.00046 2.08672 A3 2.06625 0.00041 0.00000 0.00750 0.00746 2.07370 A4 1.78242 -0.00038 0.00000 -0.00493 -0.00493 1.77749 A5 1.59902 -0.00040 0.00000 -0.00754 -0.00751 1.59151 A6 1.99445 0.00016 0.00000 0.00127 0.00121 1.99566 A7 2.10808 0.00119 0.00000 0.00487 0.00487 2.11294 A8 2.05057 0.00029 0.00000 0.00209 0.00207 2.05264 A9 2.06350 -0.00141 0.00000 -0.00359 -0.00362 2.05988 A10 1.80705 -0.00068 0.00000 0.00169 0.00170 1.80875 A11 2.09169 0.00058 0.00000 0.00355 0.00352 2.09521 A12 2.05903 0.00039 0.00000 0.00272 0.00270 2.06173 A13 1.75539 0.00017 0.00000 -0.00283 -0.00282 1.75257 A14 1.61795 -0.00070 0.00000 -0.01370 -0.01370 1.60425 A15 2.00490 -0.00036 0.00000 0.00115 0.00108 2.00598 A16 1.81899 -0.00067 0.00000 -0.00219 -0.00220 1.81679 A17 1.59419 -0.00036 0.00000 -0.01316 -0.01317 1.58102 A18 1.77519 0.00009 0.00000 0.00093 0.00092 1.77611 A19 2.08604 -0.00002 0.00000 -0.00125 -0.00132 2.08472 A20 2.06754 0.00060 0.00000 0.00630 0.00629 2.07383 A21 1.99822 -0.00010 0.00000 0.00225 0.00222 2.00044 A22 2.12655 0.00113 0.00000 0.00195 0.00193 2.12847 A23 2.05598 -0.00155 0.00000 -0.00351 -0.00351 2.05248 A24 2.04071 0.00049 0.00000 0.00309 0.00310 2.04381 A25 1.80982 -0.00001 0.00000 -0.00601 -0.00600 1.80382 A26 1.60608 -0.00025 0.00000 -0.00423 -0.00421 1.60186 A27 1.77680 -0.00078 0.00000 -0.00940 -0.00939 1.76741 A28 2.06838 0.00034 0.00000 0.00662 0.00656 2.07494 A29 2.08719 -0.00006 0.00000 0.00285 0.00276 2.08995 A30 1.99302 0.00031 0.00000 0.00127 0.00119 1.99421 D1 1.09952 0.00015 0.00000 -0.00122 -0.00122 1.09830 D2 -1.66741 0.00027 0.00000 -0.01036 -0.01037 -1.67778 D3 3.07004 -0.00051 0.00000 -0.01032 -0.01032 3.05972 D4 0.30311 -0.00040 0.00000 -0.01945 -0.01947 0.28364 D5 -0.63907 0.00065 0.00000 0.00774 0.00777 -0.63130 D6 2.87718 0.00077 0.00000 -0.00140 -0.00138 2.87580 D7 0.05156 0.00005 0.00000 0.00083 0.00082 0.05238 D8 -2.04304 -0.00022 0.00000 -0.00371 -0.00371 -2.04675 D9 2.22898 -0.00037 0.00000 -0.00269 -0.00268 2.22630 D10 -2.12903 0.00032 0.00000 0.00440 0.00439 -2.12464 D11 2.05956 0.00005 0.00000 -0.00015 -0.00014 2.05942 D12 0.04839 -0.00010 0.00000 0.00088 0.00089 0.04928 D13 2.14251 0.00031 0.00000 0.00563 0.00562 2.14813 D14 0.04791 0.00004 0.00000 0.00109 0.00109 0.04900 D15 -1.96325 -0.00011 0.00000 0.00211 0.00212 -1.96113 D16 -1.16435 0.00027 0.00000 0.00135 0.00138 -1.16297 D17 -3.09890 0.00026 0.00000 0.00200 0.00202 -3.09689 D18 0.59025 -0.00083 0.00000 -0.01293 -0.01292 0.57733 D19 1.59989 0.00051 0.00000 0.01176 0.01176 1.61165 D20 -0.33466 0.00050 0.00000 0.01240 0.01240 -0.32226 D21 -2.92870 -0.00058 0.00000 -0.00252 -0.00254 -2.93124 D22 0.08432 -0.00031 0.00000 -0.00672 -0.00672 0.07760 D23 2.19541 -0.00056 0.00000 -0.01250 -0.01247 2.18293 D24 -2.07437 -0.00074 0.00000 -0.01323 -0.01321 -2.08758 D25 2.25636 0.00014 0.00000 -0.00334 -0.00337 2.25300 D26 -1.91573 -0.00012 0.00000 -0.00912 -0.00912 -1.92485 D27 0.09768 -0.00029 0.00000 -0.00985 -0.00986 0.08781 D28 -2.00359 -0.00037 0.00000 -0.00573 -0.00573 -2.00932 D29 0.10750 -0.00063 0.00000 -0.01150 -0.01148 0.09602 D30 2.12091 -0.00081 0.00000 -0.01224 -0.01222 2.10868 D31 1.06603 0.00039 0.00000 0.01194 0.01194 1.07797 D32 -1.69920 0.00010 0.00000 0.00671 0.00673 -1.69247 D33 -0.67685 0.00125 0.00000 0.02956 0.02957 -0.64728 D34 2.84112 0.00096 0.00000 0.02434 0.02435 2.86547 D35 3.02181 0.00034 0.00000 0.01469 0.01468 3.03649 D36 0.25659 0.00005 0.00000 0.00946 0.00947 0.26605 D37 -1.12891 -0.00053 0.00000 -0.00696 -0.00696 -1.13586 D38 0.61645 -0.00073 0.00000 -0.01330 -0.01333 0.60312 D39 -3.09000 0.00049 0.00000 0.00769 0.00771 -3.08229 D40 1.63943 -0.00066 0.00000 -0.00312 -0.00311 1.63632 D41 -2.89840 -0.00086 0.00000 -0.00946 -0.00948 -2.90788 D42 -0.32167 0.00036 0.00000 0.01153 0.01155 -0.31011 Item Value Threshold Converged? Maximum Force 0.002171 0.000450 NO RMS Force 0.000630 0.000300 NO Maximum Displacement 0.030400 0.001800 NO RMS Displacement 0.006914 0.001200 NO Predicted change in Energy=-1.188406D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.170577 -2.383576 -2.461469 2 6 0 -0.172313 -1.916780 -1.623420 3 6 0 0.464213 -2.760641 -0.734175 4 6 0 -1.066565 -3.280714 0.646478 5 6 0 -2.202479 -2.683313 0.130757 6 6 0 -2.707733 -3.021658 -1.111714 7 1 0 -1.701547 -1.692452 -3.089422 8 1 0 -0.138537 -0.858952 -1.429064 9 1 0 -2.489283 -1.726986 0.532899 10 1 0 -2.625211 -4.039863 -1.446075 11 1 0 -3.560227 -2.496870 -1.501334 12 1 0 -1.084549 -3.374886 -2.867473 13 1 0 1.207509 -2.372868 -0.062943 14 1 0 0.603993 -3.786566 -1.020984 15 1 0 -0.890492 -4.324419 0.465448 16 1 0 -0.661906 -2.912341 1.571245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384470 0.000000 3 C 2.407958 1.381312 0.000000 4 C 3.236512 2.795074 2.126020 0.000000 5 C 2.806119 2.790392 2.804521 1.383169 0.000000 6 C 2.142857 2.812642 3.204982 2.419046 1.383291 7 H 1.074200 2.130267 3.373237 4.108859 3.406213 8 H 2.110793 1.076064 2.112487 3.321753 3.165627 9 H 3.337115 3.170818 3.375953 2.109763 1.076353 10 H 2.426988 3.248945 3.418736 2.717437 2.122577 11 H 2.577813 3.439385 4.105390 3.383173 2.131188 12 H 1.074679 2.122715 2.706829 3.515259 3.273748 13 H 3.377623 2.132373 1.073969 2.549290 3.429565 14 H 2.681879 2.112269 1.074393 2.413935 3.227997 15 H 3.523090 3.267396 2.391595 1.073821 2.127570 16 H 4.098917 3.381823 2.570237 1.074543 2.121515 6 7 8 9 10 6 C 0.000000 7 H 2.586605 0.000000 8 H 3.373244 2.427861 0.000000 9 H 2.104436 3.707146 3.182576 0.000000 10 H 1.074871 3.010661 4.037578 3.047001 0.000000 11 H 1.074221 2.573674 3.794200 2.424406 1.805031 12 H 2.417062 1.805694 3.048587 4.031301 2.199138 13 H 4.104872 4.252663 2.443373 3.799798 4.402462 14 H 3.400125 3.738885 3.047754 4.028000 3.266898 15 H 2.736236 4.496905 4.020457 3.050793 2.596948 16 H 3.375741 4.928569 3.673169 2.412993 3.772280 11 12 13 14 15 11 H 0.000000 12 H 2.960782 0.000000 13 H 4.981531 3.758053 0.000000 14 H 4.385747 2.535779 1.811247 0.000000 15 H 3.786244 3.470970 2.913650 2.175374 0.000000 16 H 4.244246 4.482722 2.540928 3.014369 1.808039 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 1.111283 -1.179011 0.147085 2 6 0 1.391878 0.052805 -0.419178 3 6 0 1.024246 1.226566 0.209435 4 6 0 -1.100451 1.183878 0.147753 5 6 0 -1.396649 -0.048374 -0.406304 6 6 0 -1.030076 -1.233446 0.205843 7 1 0 1.339784 -2.076708 -0.396819 8 1 0 1.578978 0.083726 -1.478400 9 1 0 -1.599118 -0.084371 -1.462829 10 1 0 -1.032697 -1.285771 1.279437 11 1 0 -1.229665 -2.169380 -0.282157 12 1 0 1.165505 -1.282417 1.215403 13 1 0 1.213251 2.171987 -0.263708 14 1 0 1.028574 1.248744 1.283590 15 1 0 -1.144864 1.307915 1.213461 16 1 0 -1.321141 2.071775 -0.415786 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5351599 3.7548047 2.3782598 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7388713959 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Friday\boatTS_QST3_altgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000297 0.000714 -0.001020 Ang= -0.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724519. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602532997 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002160327 0.000774631 0.000146629 2 6 -0.002864491 -0.001172969 -0.002660508 3 6 0.000204876 0.000731714 0.000791435 4 6 0.000415576 0.000458995 0.000372056 5 6 -0.001626365 -0.000289223 -0.003256322 6 6 -0.000336879 -0.000870820 0.002497660 7 1 -0.000199603 0.000173056 0.000395543 8 1 -0.000061000 -0.000151828 0.000754537 9 1 0.001040289 0.000405580 -0.000129410 10 1 0.000933622 0.000363381 -0.000073827 11 1 0.000458045 0.000665562 0.000148048 12 1 -0.000378351 -0.000077801 0.000947260 13 1 0.000096154 0.000062650 -0.000327108 14 1 0.000829052 0.000018540 0.000505759 15 1 -0.000795370 -0.000142163 -0.000243634 16 1 0.000124119 -0.000949304 0.000131881 ------------------------------------------------------------------- Cartesian Forces: Max 0.003256322 RMS 0.001037244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002838406 RMS 0.000520959 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07974 0.00402 0.01266 0.02153 0.02618 Eigenvalues --- 0.03023 0.04269 0.05061 0.05293 0.06194 Eigenvalues --- 0.06259 0.07024 0.07160 0.07358 0.07633 Eigenvalues --- 0.08295 0.08499 0.08803 0.09092 0.09189 Eigenvalues --- 0.10308 0.11031 0.12539 0.15054 0.16246 Eigenvalues --- 0.16474 0.19267 0.24243 0.30192 0.33698 Eigenvalues --- 0.33716 0.33862 0.33910 0.34593 0.34600 Eigenvalues --- 0.34981 0.35014 0.35033 0.35181 0.37577 Eigenvalues --- 0.82695 0.874471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R5 D33 1 0.55822 -0.55649 0.22877 0.22153 -0.12108 D3 A16 D4 D34 D39 1 -0.11595 0.11546 -0.11531 -0.11452 0.11366 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00107 -0.08738 0.00024 -0.07974 2 R2 -0.53966 0.55822 -0.00112 0.00402 3 R3 0.00182 0.01079 0.00094 0.01266 4 R4 0.00140 -0.00061 0.00014 0.02153 5 R5 -0.02412 0.22153 0.00012 0.02618 6 R6 0.00021 -0.00096 -0.00046 0.03023 7 R7 0.58370 -0.55649 -0.00006 0.04269 8 R8 -0.00130 0.00785 -0.00034 0.05061 9 R9 -0.00090 -0.00026 -0.00001 0.05293 10 R10 -0.00712 0.22877 -0.00001 0.06194 11 R11 -0.00089 0.00127 0.00000 0.06259 12 R12 -0.00131 0.00672 -0.00020 0.07024 13 R13 0.03323 -0.09089 -0.00023 0.07160 14 R14 0.00021 0.00124 -0.00018 0.07358 15 R15 0.00140 0.00105 -0.00054 0.07633 16 R16 0.00182 0.00899 0.00000 0.08295 17 A1 0.08507 -0.07555 -0.00030 0.08499 18 A2 -0.04406 0.05788 0.00086 0.08803 19 A3 0.04700 0.03786 -0.00049 0.09092 20 A4 -0.02497 -0.01010 0.00066 0.09189 21 A5 -0.00227 -0.07515 -0.00007 0.10308 22 A6 -0.03378 -0.01317 0.00086 0.11031 23 A7 0.05686 -0.02107 -0.00015 0.12539 24 A8 -0.02060 0.00354 -0.00010 0.15054 25 A9 -0.03691 0.01615 0.00061 0.16246 26 A10 -0.12553 0.11168 -0.00016 0.16474 27 A11 0.08622 -0.03727 -0.00011 0.19267 28 A12 -0.00356 -0.05567 0.00065 0.24243 29 A13 0.05406 0.00096 0.00038 0.30192 30 A14 -0.01422 0.06360 -0.00011 0.33698 31 A15 -0.04123 0.00228 0.00000 0.33716 32 A16 -0.08510 0.11546 0.00027 0.33862 33 A17 -0.00412 0.04534 0.00008 0.33910 34 A18 0.01394 0.01461 0.00008 0.34593 35 A19 -0.05466 -0.03949 -0.00008 0.34600 36 A20 0.12626 -0.04340 0.00031 0.34981 37 A21 -0.03855 -0.00960 0.00027 0.35014 38 A22 -0.05019 -0.01294 -0.00070 0.35033 39 A23 0.01453 0.01600 -0.00008 0.35181 40 A24 0.03865 -0.00496 0.00167 0.37577 41 A25 0.13678 -0.07601 -0.00045 0.82695 42 A26 -0.00356 -0.07792 -0.00372 0.87447 43 A27 -0.04702 -0.00754 0.000001000.00000 44 A28 -0.06410 0.04401 0.000001000.00000 45 A29 -0.02177 0.06366 0.000001000.00000 46 A30 0.03841 -0.02614 0.000001000.00000 47 D1 0.04395 -0.07813 0.000001000.00000 48 D2 0.05423 -0.07750 0.000001000.00000 49 D3 0.05150 -0.11595 0.000001000.00000 50 D4 0.06178 -0.11531 0.000001000.00000 51 D5 -0.01978 0.04361 0.000001000.00000 52 D6 -0.00950 0.04425 0.000001000.00000 53 D7 0.04259 0.00843 0.000001000.00000 54 D8 0.08659 -0.00137 0.000001000.00000 55 D9 0.05397 0.04475 0.000001000.00000 56 D10 0.06659 -0.01951 0.000001000.00000 57 D11 0.11059 -0.02931 0.000001000.00000 58 D12 0.07798 0.01681 0.000001000.00000 59 D13 0.10494 0.01341 0.000001000.00000 60 D14 0.14893 0.00361 0.000001000.00000 61 D15 0.11632 0.04973 0.000001000.00000 62 D16 0.08149 -0.04229 0.000001000.00000 63 D17 0.06180 -0.10503 0.000001000.00000 64 D18 -0.00984 0.07936 0.000001000.00000 65 D19 0.07457 -0.04552 0.000001000.00000 66 D20 0.05488 -0.10825 0.000001000.00000 67 D21 -0.01675 0.07614 0.000001000.00000 68 D22 -0.07576 0.04064 0.000001000.00000 69 D23 -0.14768 0.03147 0.000001000.00000 70 D24 -0.18672 0.03388 0.000001000.00000 71 D25 -0.00713 0.04369 0.000001000.00000 72 D26 -0.07905 0.03451 0.000001000.00000 73 D27 -0.11809 0.03692 0.000001000.00000 74 D28 -0.04569 0.06015 0.000001000.00000 75 D29 -0.11762 0.05098 0.000001000.00000 76 D30 -0.15666 0.05339 0.000001000.00000 77 D31 -0.04178 -0.00978 0.000001000.00000 78 D32 -0.05965 -0.00321 0.000001000.00000 79 D33 0.03380 -0.12108 0.000001000.00000 80 D34 0.01593 -0.11452 0.000001000.00000 81 D35 -0.02113 0.06735 0.000001000.00000 82 D36 -0.03900 0.07391 0.000001000.00000 83 D37 -0.05418 0.08103 0.000001000.00000 84 D38 0.00220 -0.04257 0.000001000.00000 85 D39 -0.08186 0.11366 0.000001000.00000 86 D40 -0.04111 0.07872 0.000001000.00000 87 D41 0.01526 -0.04488 0.000001000.00000 88 D42 -0.06879 0.11135 0.000001000.00000 RFO step: Lambda0=7.301056969D-07 Lambda=-4.19448753D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02932858 RMS(Int)= 0.00043821 Iteration 2 RMS(Cart)= 0.00051958 RMS(Int)= 0.00012202 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00012202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61627 -0.00246 0.00000 -0.00333 -0.00329 2.61298 R2 4.04941 -0.00047 0.00000 0.04132 0.04140 4.09081 R3 2.02994 -0.00002 0.00000 -0.00122 -0.00122 2.02872 R4 2.03085 -0.00032 0.00000 -0.00181 -0.00181 2.02904 R5 2.61030 0.00060 0.00000 -0.00720 -0.00718 2.60312 R6 2.03347 -0.00001 0.00000 0.00022 0.00022 2.03369 R7 4.01760 0.00005 0.00000 -0.00140 -0.00148 4.01612 R8 2.02951 -0.00012 0.00000 -0.00063 -0.00063 2.02888 R9 2.03031 -0.00004 0.00000 -0.00103 -0.00103 2.02928 R10 2.61381 0.00027 0.00000 -0.00888 -0.00894 2.60487 R11 2.02923 0.00005 0.00000 -0.00034 -0.00034 2.02888 R12 2.03059 -0.00017 0.00000 -0.00163 -0.00163 2.02896 R13 2.61404 -0.00284 0.00000 -0.00623 -0.00623 2.60781 R14 2.03401 0.00003 0.00000 -0.00054 -0.00054 2.03347 R15 2.03121 -0.00025 0.00000 -0.00242 -0.00242 2.02879 R16 2.02998 -0.00009 0.00000 -0.00135 -0.00135 2.02864 A1 1.80940 -0.00010 0.00000 -0.00898 -0.00919 1.80021 A2 2.08672 0.00000 0.00000 -0.00134 -0.00147 2.08525 A3 2.07370 0.00011 0.00000 0.00989 0.00977 2.08347 A4 1.77749 -0.00034 0.00000 -0.00929 -0.00923 1.76826 A5 1.59151 -0.00025 0.00000 -0.00950 -0.00938 1.58213 A6 1.99566 0.00026 0.00000 0.00658 0.00642 2.00208 A7 2.11294 0.00063 0.00000 0.01080 0.01062 2.12356 A8 2.05264 0.00010 0.00000 -0.00100 -0.00099 2.05165 A9 2.05988 -0.00073 0.00000 -0.00493 -0.00491 2.05497 A10 1.80875 -0.00051 0.00000 0.00840 0.00798 1.81673 A11 2.09521 0.00019 0.00000 -0.00800 -0.00799 2.08722 A12 2.06173 0.00007 0.00000 0.00750 0.00755 2.06928 A13 1.75257 0.00042 0.00000 0.00864 0.00889 1.76146 A14 1.60425 0.00023 0.00000 -0.00944 -0.00936 1.59489 A15 2.00598 -0.00033 0.00000 -0.00354 -0.00355 2.00243 A16 1.81679 -0.00041 0.00000 -0.00853 -0.00909 1.80771 A17 1.58102 0.00066 0.00000 0.00880 0.00889 1.58991 A18 1.77611 0.00005 0.00000 -0.00062 -0.00034 1.77577 A19 2.08472 -0.00028 0.00000 -0.01361 -0.01357 2.07114 A20 2.07383 0.00025 0.00000 0.01199 0.01210 2.08593 A21 2.00044 -0.00012 0.00000 0.00143 0.00139 2.00183 A22 2.12847 0.00049 0.00000 -0.00348 -0.00373 2.12475 A23 2.05248 -0.00076 0.00000 -0.00206 -0.00197 2.05051 A24 2.04381 0.00027 0.00000 0.00633 0.00644 2.05025 A25 1.80382 -0.00005 0.00000 -0.01004 -0.01030 1.79352 A26 1.60186 -0.00010 0.00000 -0.00588 -0.00581 1.59605 A27 1.76741 -0.00049 0.00000 -0.01533 -0.01519 1.75222 A28 2.07494 0.00002 0.00000 0.00547 0.00536 2.08030 A29 2.08995 -0.00009 0.00000 0.00320 0.00298 2.09293 A30 1.99421 0.00042 0.00000 0.00796 0.00777 2.00198 D1 1.09830 0.00026 0.00000 0.00661 0.00651 1.10482 D2 -1.67778 0.00041 0.00000 -0.00708 -0.00712 -1.68491 D3 3.05972 -0.00023 0.00000 -0.01210 -0.01218 3.04754 D4 0.28364 -0.00008 0.00000 -0.02579 -0.02582 0.25782 D5 -0.63130 0.00058 0.00000 0.01995 0.02000 -0.61129 D6 2.87580 0.00074 0.00000 0.00626 0.00637 2.88217 D7 0.05238 0.00000 0.00000 -0.02384 -0.02386 0.02852 D8 -2.04675 0.00002 0.00000 -0.02607 -0.02604 -2.07279 D9 2.22630 -0.00032 0.00000 -0.03090 -0.03085 2.19545 D10 -2.12464 0.00019 0.00000 -0.01445 -0.01448 -2.13912 D11 2.05942 0.00021 0.00000 -0.01667 -0.01667 2.04275 D12 0.04928 -0.00013 0.00000 -0.02150 -0.02148 0.02780 D13 2.14813 0.00002 0.00000 -0.01780 -0.01783 2.13031 D14 0.04900 0.00004 0.00000 -0.02002 -0.02001 0.02899 D15 -1.96113 -0.00030 0.00000 -0.02486 -0.02482 -1.98595 D16 -1.16297 0.00012 0.00000 0.02534 0.02546 -1.13751 D17 -3.09689 -0.00013 0.00000 0.01239 0.01255 -3.08433 D18 0.57733 0.00012 0.00000 0.02161 0.02163 0.59896 D19 1.61165 0.00013 0.00000 0.03989 0.03992 1.65157 D20 -0.32226 -0.00012 0.00000 0.02694 0.02702 -0.29525 D21 -2.93124 0.00013 0.00000 0.03617 0.03609 -2.89514 D22 0.07760 -0.00033 0.00000 -0.05528 -0.05528 0.02231 D23 2.18293 -0.00049 0.00000 -0.06823 -0.06828 2.11466 D24 -2.08758 -0.00046 0.00000 -0.06476 -0.06478 -2.15236 D25 2.25300 -0.00014 0.00000 -0.05716 -0.05711 2.19589 D26 -1.92485 -0.00030 0.00000 -0.07011 -0.07010 -1.99495 D27 0.08781 -0.00027 0.00000 -0.06664 -0.06660 0.02121 D28 -2.00932 -0.00038 0.00000 -0.06177 -0.06174 -2.07106 D29 0.09602 -0.00054 0.00000 -0.07473 -0.07474 0.02128 D30 2.10868 -0.00050 0.00000 -0.07126 -0.07124 2.03745 D31 1.07797 0.00042 0.00000 0.05114 0.05104 1.12901 D32 -1.69247 0.00035 0.00000 0.04739 0.04739 -1.64508 D33 -0.64728 -0.00003 0.00000 0.05046 0.05045 -0.59683 D34 2.86547 -0.00010 0.00000 0.04671 0.04681 2.91227 D35 3.03649 0.00032 0.00000 0.05036 0.05020 3.08669 D36 0.26605 0.00024 0.00000 0.04661 0.04655 0.31260 D37 -1.13586 -0.00045 0.00000 -0.01051 -0.01036 -1.14622 D38 0.60312 -0.00060 0.00000 -0.02170 -0.02171 0.58141 D39 -3.08229 0.00024 0.00000 0.01420 0.01436 -3.06793 D40 1.63632 -0.00058 0.00000 -0.00845 -0.00840 1.62791 D41 -2.90788 -0.00073 0.00000 -0.01964 -0.01975 -2.92764 D42 -0.31011 0.00010 0.00000 0.01625 0.01632 -0.29380 Item Value Threshold Converged? Maximum Force 0.002838 0.000450 NO RMS Force 0.000521 0.000300 NO Maximum Displacement 0.118051 0.001800 NO RMS Displacement 0.029347 0.001200 NO Predicted change in Energy=-2.216695D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.163125 -2.398938 -2.469158 2 6 0 -0.175694 -1.919206 -1.628461 3 6 0 0.462714 -2.736868 -0.722146 4 6 0 -1.071302 -3.300316 0.636516 5 6 0 -2.193960 -2.679182 0.132605 6 6 0 -2.719901 -3.016878 -1.097732 7 1 0 -1.697885 -1.714718 -3.100344 8 1 0 -0.141017 -0.857440 -1.456363 9 1 0 -2.449907 -1.714104 0.533891 10 1 0 -2.651340 -4.033715 -1.435278 11 1 0 -3.554298 -2.468521 -1.492077 12 1 0 -1.087796 -3.398736 -2.853347 13 1 0 1.187019 -2.318440 -0.049099 14 1 0 0.637842 -3.761928 -0.989978 15 1 0 -0.914254 -4.339082 0.415148 16 1 0 -0.662799 -2.974811 1.574575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382727 0.000000 3 C 2.410311 1.377514 0.000000 4 C 3.235139 2.799946 2.125239 0.000000 5 C 2.812530 2.784298 2.791387 1.378439 0.000000 6 C 2.164766 2.821267 3.216910 2.409529 1.379994 7 H 1.073555 2.127280 3.371766 4.107414 3.410021 8 H 2.108714 1.076182 2.106138 3.348614 3.171457 9 H 3.338130 3.144818 3.332722 2.104080 1.076065 10 H 2.440530 3.261486 3.447854 2.706791 2.121842 11 H 2.584034 3.425684 4.098925 3.374620 2.129435 12 H 1.073719 2.126332 2.717382 3.491289 3.264547 13 H 3.374365 2.123854 1.073635 2.556201 3.405021 14 H 2.699852 2.113085 1.073849 2.404110 3.232899 15 H 3.485013 3.252324 2.399285 1.073639 2.114886 16 H 4.115061 3.407493 2.568720 1.073678 2.123941 6 7 8 9 10 6 C 0.000000 7 H 2.598190 0.000000 8 H 3.382667 2.421040 0.000000 9 H 2.105306 3.711227 3.166379 0.000000 10 H 1.073589 3.009862 4.048566 3.049393 0.000000 11 H 1.073509 2.569243 3.774565 2.427627 1.807869 12 H 2.427296 1.808074 3.050597 4.020786 2.204266 13 H 4.105055 4.242316 2.424581 3.732604 4.426811 14 H 3.441097 3.755041 3.043056 4.006240 3.330297 15 H 2.701368 4.456461 4.027689 3.043491 2.556324 16 H 3.372635 4.951172 3.733912 2.422015 3.759626 11 12 13 14 15 11 H 0.000000 12 H 2.966814 0.000000 13 H 4.958306 3.769035 0.000000 14 H 4.415772 2.565517 1.808455 0.000000 15 H 3.755840 3.405500 2.951927 2.171748 0.000000 16 H 4.245168 4.468426 2.547345 2.981301 1.807964 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 1.111313 -1.183558 0.166927 2 6 0 1.395378 0.040984 -0.409042 3 6 0 1.028265 1.225199 0.191297 4 6 0 -1.096369 1.181238 0.166038 5 6 0 -1.387917 -0.033289 -0.417072 6 6 0 -1.052904 -1.227805 0.187312 7 1 0 1.335346 -2.085111 -0.371154 8 1 0 1.604135 0.058128 -1.464642 9 1 0 -1.560512 -0.045601 -1.479134 10 1 0 -1.068556 -1.295066 1.258678 11 1 0 -1.232499 -2.154965 -0.323121 12 1 0 1.135548 -1.281071 1.235934 13 1 0 1.218512 2.155160 -0.310371 14 1 0 1.040206 1.282525 1.263549 15 1 0 -1.131257 1.260390 1.236187 16 1 0 -1.327515 2.088990 -0.358692 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5458051 3.7453182 2.3767413 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8299607443 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.44D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Friday\boatTS_QST3_altgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000782 0.002341 0.002807 Ang= -0.43 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724519. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602705607 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003738163 0.002279443 0.001539672 2 6 -0.005735483 0.001994209 -0.007548773 3 6 0.002182299 -0.003826566 0.005515541 4 6 0.005784026 -0.002152325 0.000177890 5 6 -0.005928774 0.001668816 -0.004470265 6 6 -0.000334969 0.001518737 0.002494511 7 1 -0.000153508 0.000014675 -0.000391943 8 1 -0.001032075 -0.000053031 0.000884934 9 1 -0.000247304 0.000191721 -0.000024185 10 1 0.000710151 -0.000263075 -0.000150829 11 1 -0.000224548 0.000231259 0.000209025 12 1 -0.000122208 -0.000489810 0.000899293 13 1 0.000604488 -0.000129552 -0.000064803 14 1 0.000636731 -0.000297708 0.000034192 15 1 -0.000422357 -0.000753519 0.000865765 16 1 0.000545368 0.000066727 0.000029974 ------------------------------------------------------------------- Cartesian Forces: Max 0.007548773 RMS 0.002400159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007065983 RMS 0.001199653 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08089 0.00415 0.01455 0.01830 0.02617 Eigenvalues --- 0.02997 0.04260 0.05064 0.05304 0.06236 Eigenvalues --- 0.06399 0.06984 0.07204 0.07368 0.07608 Eigenvalues --- 0.08280 0.08459 0.08760 0.09087 0.09121 Eigenvalues --- 0.10297 0.11042 0.12497 0.15095 0.16280 Eigenvalues --- 0.16411 0.19259 0.24402 0.30205 0.33698 Eigenvalues --- 0.33716 0.33870 0.33910 0.34592 0.34601 Eigenvalues --- 0.34984 0.35020 0.35039 0.35181 0.37559 Eigenvalues --- 0.82705 0.874951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R5 D4 1 0.60471 -0.51102 0.22382 0.21902 -0.15884 D42 D3 D39 A10 D21 1 0.14203 -0.12302 0.11846 0.10845 0.10683 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01971 -0.09351 0.00461 -0.08089 2 R2 -0.60974 0.60471 -0.00018 0.00415 3 R3 0.00169 0.00997 -0.00043 0.01455 4 R4 0.00123 -0.00214 -0.00015 0.01830 5 R5 -0.02134 0.21902 -0.00026 0.02617 6 R6 -0.00002 -0.00069 -0.00033 0.02997 7 R7 0.60465 -0.51102 -0.00025 0.04260 8 R8 -0.00175 0.00728 -0.00129 0.05064 9 R9 -0.00130 -0.00104 -0.00020 0.05304 10 R10 -0.01999 0.22382 -0.00012 0.06236 11 R11 -0.00130 0.00099 -0.00114 0.06399 12 R12 -0.00175 0.00523 -0.00006 0.06984 13 R13 0.02165 -0.09935 -0.00037 0.07204 14 R14 -0.00002 0.00107 -0.00030 0.07368 15 R15 0.00123 -0.00069 0.00006 0.07608 16 R16 0.00169 0.00790 -0.00013 0.08280 17 A1 0.11233 -0.08547 0.00029 0.08459 18 A2 -0.04450 0.05677 -0.00034 0.08760 19 A3 -0.03866 0.04501 -0.00005 0.09087 20 A4 -0.04583 -0.01997 -0.00041 0.09121 21 A5 0.01745 -0.08757 0.00057 0.10297 22 A6 0.04154 -0.00735 -0.00025 0.11042 23 A7 0.00044 -0.00867 0.00025 0.12497 24 A8 0.00455 0.00468 0.00045 0.15095 25 A9 -0.00529 0.01425 -0.00100 0.16280 26 A10 -0.12317 0.10845 -0.00103 0.16411 27 A11 -0.02451 -0.04010 -0.00084 0.19259 28 A12 0.11478 -0.04413 -0.00315 0.24402 29 A13 0.05001 0.00236 0.00111 0.30205 30 A14 -0.01183 0.04617 0.00053 0.33698 31 A15 -0.04196 0.00195 -0.00004 0.33716 32 A16 -0.11303 0.09984 0.00149 0.33870 33 A17 -0.01798 0.04115 0.00016 0.33910 34 A18 0.04520 0.00972 0.00021 0.34592 35 A19 0.04107 -0.04387 -0.00029 0.34601 36 A20 0.04405 -0.03052 -0.00100 0.34984 37 A21 -0.04066 -0.00534 0.00178 0.35020 38 A22 0.00010 -0.00936 -0.00224 0.35039 39 A23 -0.00538 0.01493 -0.00013 0.35181 40 A24 0.00536 0.00108 0.00771 0.37559 41 A25 0.12280 -0.08749 0.00081 0.82705 42 A26 0.01091 -0.08663 -0.00383 0.87495 43 A27 -0.05051 -0.02353 0.000001000.00000 44 A28 -0.11150 0.04895 0.000001000.00000 45 A29 0.02395 0.06477 0.000001000.00000 46 A30 0.04315 -0.01931 0.000001000.00000 47 D1 0.06891 -0.06533 0.000001000.00000 48 D2 0.07092 -0.10115 0.000001000.00000 49 D3 0.06942 -0.12302 0.000001000.00000 50 D4 0.07143 -0.15884 0.000001000.00000 51 D5 -0.00730 0.07617 0.000001000.00000 52 D6 -0.00529 0.04035 0.000001000.00000 53 D7 -0.00191 0.00081 0.000001000.00000 54 D8 0.09089 -0.01179 0.000001000.00000 55 D9 0.05022 0.02932 0.000001000.00000 56 D10 0.02132 -0.01917 0.000001000.00000 57 D11 0.11412 -0.03177 0.000001000.00000 58 D12 0.07344 0.00934 0.000001000.00000 59 D13 -0.02031 0.01038 0.000001000.00000 60 D14 0.07249 -0.00222 0.000001000.00000 61 D15 0.03182 0.03889 0.000001000.00000 62 D16 0.04957 -0.03128 0.000001000.00000 63 D17 0.08649 -0.09138 0.000001000.00000 64 D18 0.00201 0.07281 0.000001000.00000 65 D19 0.04945 0.00274 0.000001000.00000 66 D20 0.08637 -0.05736 0.000001000.00000 67 D21 0.00189 0.10683 0.000001000.00000 68 D22 0.00070 0.00122 0.000001000.00000 69 D23 0.02009 -0.01649 0.000001000.00000 70 D24 -0.02059 -0.01096 0.000001000.00000 71 D25 -0.05472 0.00195 0.000001000.00000 72 D26 -0.03533 -0.01576 0.000001000.00000 73 D27 -0.07601 -0.01023 0.000001000.00000 74 D28 -0.09446 0.01464 0.000001000.00000 75 D29 -0.07507 -0.00308 0.000001000.00000 76 D30 -0.11575 0.00246 0.000001000.00000 77 D31 -0.06856 0.03803 0.000001000.00000 78 D32 -0.06988 0.01722 0.000001000.00000 79 D33 0.00604 -0.05534 0.000001000.00000 80 D34 0.00473 -0.07615 0.000001000.00000 81 D35 -0.07066 0.10603 0.000001000.00000 82 D36 -0.07197 0.08523 0.000001000.00000 83 D37 -0.05067 0.05771 0.000001000.00000 84 D38 0.00074 -0.08235 0.000001000.00000 85 D39 -0.08433 0.11846 0.000001000.00000 86 D40 -0.05151 0.08128 0.000001000.00000 87 D41 -0.00010 -0.05877 0.000001000.00000 88 D42 -0.08517 0.14203 0.000001000.00000 RFO step: Lambda0=2.623518915D-04 Lambda=-3.65753083D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00871365 RMS(Int)= 0.00005861 Iteration 2 RMS(Cart)= 0.00006311 RMS(Int)= 0.00002691 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61298 -0.00396 0.00000 0.00193 0.00192 2.61490 R2 4.09081 0.00070 0.00000 -0.03710 -0.03712 4.05369 R3 2.02872 0.00032 0.00000 0.00016 0.00016 2.02888 R4 2.02904 0.00013 0.00000 0.00077 0.00077 2.02981 R5 2.60312 0.00707 0.00000 0.00775 0.00776 2.61088 R6 2.03369 0.00006 0.00000 0.00034 0.00034 2.03402 R7 4.01612 -0.00131 0.00000 0.02319 0.02321 4.03933 R8 2.02888 0.00032 0.00000 0.00076 0.00076 2.02963 R9 2.02928 0.00038 0.00000 0.00136 0.00136 2.03064 R10 2.60487 0.00652 0.00000 0.00508 0.00508 2.60995 R11 2.02888 0.00049 0.00000 0.00167 0.00167 2.03055 R12 2.02896 0.00025 0.00000 0.00069 0.00069 2.02965 R13 2.60781 -0.00276 0.00000 0.00410 0.00410 2.61191 R14 2.03347 0.00022 0.00000 0.00077 0.00077 2.03424 R15 2.02879 0.00034 0.00000 0.00127 0.00127 2.03005 R16 2.02864 0.00022 0.00000 0.00000 0.00000 2.02864 A1 1.80021 0.00033 0.00000 0.00551 0.00549 1.80570 A2 2.08525 0.00020 0.00000 -0.00236 -0.00239 2.08286 A3 2.08347 -0.00024 0.00000 -0.00730 -0.00736 2.07611 A4 1.76826 -0.00047 0.00000 0.00218 0.00221 1.77047 A5 1.58213 -0.00016 0.00000 0.00910 0.00914 1.59127 A6 2.00208 0.00017 0.00000 0.00137 0.00131 2.00339 A7 2.12356 0.00068 0.00000 0.00015 0.00015 2.12371 A8 2.05165 -0.00052 0.00000 -0.00534 -0.00537 2.04629 A9 2.05497 -0.00019 0.00000 0.00141 0.00136 2.05634 A10 1.81673 -0.00093 0.00000 -0.00851 -0.00849 1.80825 A11 2.08722 0.00027 0.00000 0.00000 -0.00005 2.08717 A12 2.06928 0.00004 0.00000 0.00652 0.00650 2.07578 A13 1.76146 0.00047 0.00000 -0.00079 -0.00081 1.76065 A14 1.59489 0.00058 0.00000 -0.00255 -0.00252 1.59236 A15 2.00243 -0.00036 0.00000 -0.00009 -0.00011 2.00232 A16 1.80771 0.00000 0.00000 -0.00387 -0.00389 1.80382 A17 1.58991 0.00060 0.00000 0.00411 0.00414 1.59405 A18 1.77577 -0.00029 0.00000 -0.01060 -0.01062 1.76515 A19 2.07114 0.00007 0.00000 0.00565 0.00564 2.07678 A20 2.08593 0.00002 0.00000 0.00025 0.00020 2.08613 A21 2.00183 -0.00025 0.00000 -0.00018 -0.00019 2.00164 A22 2.12475 0.00027 0.00000 -0.00059 -0.00064 2.12411 A23 2.05051 0.00020 0.00000 0.00224 0.00223 2.05274 A24 2.05025 -0.00049 0.00000 -0.00460 -0.00458 2.04567 A25 1.79352 -0.00018 0.00000 0.00662 0.00661 1.80012 A26 1.59605 -0.00019 0.00000 0.00480 0.00481 1.60086 A27 1.75222 0.00017 0.00000 0.00792 0.00797 1.76019 A28 2.08030 -0.00013 0.00000 -0.00516 -0.00522 2.07508 A29 2.09293 0.00000 0.00000 -0.00590 -0.00597 2.08697 A30 2.00198 0.00023 0.00000 0.00177 0.00169 2.00367 D1 1.10482 0.00053 0.00000 0.01080 0.01079 1.11560 D2 -1.68491 0.00066 0.00000 0.02269 0.02266 -1.66225 D3 3.04754 0.00028 0.00000 0.01624 0.01623 3.06377 D4 0.25782 0.00041 0.00000 0.02813 0.02810 0.28591 D5 -0.61129 0.00060 0.00000 -0.00104 -0.00100 -0.61229 D6 2.88217 0.00074 0.00000 0.01085 0.01087 2.89304 D7 0.02852 0.00000 0.00000 -0.01043 -0.01045 0.01807 D8 -2.07279 0.00022 0.00000 -0.00747 -0.00748 -2.08027 D9 2.19545 0.00001 0.00000 -0.01123 -0.01123 2.18422 D10 -2.13912 -0.00015 0.00000 -0.01095 -0.01096 -2.15008 D11 2.04275 0.00007 0.00000 -0.00799 -0.00799 2.03476 D12 0.02780 -0.00015 0.00000 -0.01175 -0.01174 0.01607 D13 2.13031 -0.00024 0.00000 -0.01465 -0.01465 2.11565 D14 0.02899 -0.00002 0.00000 -0.01169 -0.01168 0.01731 D15 -1.98595 -0.00024 0.00000 -0.01545 -0.01544 -2.00139 D16 -1.13751 -0.00003 0.00000 0.00532 0.00535 -1.13216 D17 -3.08433 -0.00009 0.00000 0.01236 0.01237 -3.07196 D18 0.59896 0.00012 0.00000 -0.00051 -0.00051 0.59845 D19 1.65157 -0.00022 0.00000 -0.00788 -0.00788 1.64369 D20 -0.29525 -0.00028 0.00000 -0.00085 -0.00086 -0.29610 D21 -2.89514 -0.00007 0.00000 -0.01371 -0.01374 -2.90888 D22 0.02231 -0.00024 0.00000 -0.00941 -0.00937 0.01294 D23 2.11466 0.00000 0.00000 -0.00296 -0.00294 2.11171 D24 -2.15236 -0.00014 0.00000 -0.00344 -0.00344 -2.15580 D25 2.19589 -0.00012 0.00000 -0.01323 -0.01319 2.18270 D26 -1.99495 0.00012 0.00000 -0.00677 -0.00676 -2.00172 D27 0.02121 -0.00002 0.00000 -0.00725 -0.00726 0.01395 D28 -2.07106 -0.00030 0.00000 -0.01399 -0.01397 -2.08503 D29 0.02128 -0.00006 0.00000 -0.00753 -0.00754 0.01374 D30 2.03745 -0.00020 0.00000 -0.00801 -0.00804 2.02941 D31 1.12901 -0.00002 0.00000 0.00008 0.00009 1.12910 D32 -1.64508 0.00012 0.00000 0.01007 0.01010 -1.63498 D33 -0.59683 -0.00075 0.00000 -0.00437 -0.00436 -0.60119 D34 2.91227 -0.00061 0.00000 0.00562 0.00564 2.91791 D35 3.08669 -0.00038 0.00000 -0.01579 -0.01580 3.07089 D36 0.31260 -0.00024 0.00000 -0.00580 -0.00579 0.30681 D37 -1.14622 -0.00003 0.00000 0.00368 0.00370 -1.14252 D38 0.58141 -0.00040 0.00000 0.01172 0.01169 0.59311 D39 -3.06793 -0.00012 0.00000 -0.00807 -0.00804 -3.07597 D40 1.62791 -0.00003 0.00000 -0.00494 -0.00491 1.62300 D41 -2.92764 -0.00040 0.00000 0.00310 0.00308 -2.92455 D42 -0.29380 -0.00012 0.00000 -0.01670 -0.01665 -0.31045 Item Value Threshold Converged? Maximum Force 0.007066 0.000450 NO RMS Force 0.001200 0.000300 NO Maximum Displacement 0.036653 0.001800 NO RMS Displacement 0.008705 0.001200 NO Predicted change in Energy=-5.223919D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.170001 -2.404639 -2.464072 2 6 0 -0.179101 -1.919033 -1.629176 3 6 0 0.471376 -2.735248 -0.723886 4 6 0 -1.074057 -3.308606 0.636960 5 6 0 -2.194222 -2.678501 0.131284 6 6 0 -2.716592 -3.007516 -1.105344 7 1 0 -1.700723 -1.723579 -3.102189 8 1 0 -0.160413 -0.857497 -1.452143 9 1 0 -2.444495 -1.710212 0.529496 10 1 0 -2.657424 -4.026836 -1.439286 11 1 0 -3.551837 -2.454819 -1.491760 12 1 0 -1.084498 -3.405154 -2.845397 13 1 0 1.189586 -2.310462 -0.047657 14 1 0 0.653124 -3.761337 -0.986202 15 1 0 -0.917211 -4.348447 0.416207 16 1 0 -0.659214 -2.980998 1.571918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383744 0.000000 3 C 2.414884 1.381621 0.000000 4 C 3.231527 2.804859 2.137523 0.000000 5 C 2.803552 2.781497 2.799991 1.381127 0.000000 6 C 2.145122 2.810348 3.222232 2.413338 1.382161 7 H 1.073639 2.126806 3.376065 4.109289 3.407458 8 H 2.106399 1.076360 2.110797 3.347691 3.155896 9 H 3.326863 3.136158 3.335262 2.108202 1.076473 10 H 2.427785 3.258984 3.459680 2.708081 2.121145 11 H 2.573140 3.417791 4.105424 3.376358 2.127774 12 H 1.074128 2.123086 2.714835 3.483711 3.258856 13 H 3.378695 2.127844 1.074037 2.566919 3.408465 14 H 2.710814 2.121343 1.074570 2.413042 3.244794 15 H 3.484007 3.260437 2.414622 1.074523 2.121475 16 H 4.108809 3.406653 2.570865 1.074043 2.126777 6 7 8 9 10 6 C 0.000000 7 H 2.582223 0.000000 8 H 3.358110 2.417707 0.000000 9 H 2.104694 3.707090 3.141822 0.000000 10 H 1.074259 2.997585 4.034841 3.047653 0.000000 11 H 1.073511 2.560237 3.748968 2.422008 1.809410 12 H 2.418601 1.809246 3.047237 4.014016 2.199485 13 H 4.106436 4.245996 2.430264 3.728264 4.436447 14 H 3.455058 3.764366 3.051431 4.012443 3.351940 15 H 2.711270 4.459028 4.031155 3.050527 2.564104 16 H 3.376572 4.951073 3.728673 2.426679 3.762177 11 12 13 14 15 11 H 0.000000 12 H 2.970392 0.000000 13 H 4.958565 3.767912 0.000000 14 H 4.432185 2.569592 1.809336 0.000000 15 H 3.763963 3.399390 2.967684 2.185727 0.000000 16 H 4.246205 4.457965 2.547687 2.979117 1.808908 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 1.087034 -1.196272 0.172606 2 6 0 1.393310 0.020492 -0.410855 3 6 0 1.050663 1.218299 0.186412 4 6 0 -1.086671 1.194913 0.170236 5 6 0 -1.387908 -0.018452 -0.416717 6 6 0 -1.057940 -1.218209 0.185008 7 1 0 1.306221 -2.103858 -0.357437 8 1 0 1.586842 0.024405 -1.469666 9 1 0 -1.554481 -0.030599 -1.480155 10 1 0 -1.083352 -1.285604 1.256849 11 1 0 -1.253600 -2.140168 -0.328932 12 1 0 1.116085 -1.281660 1.242941 13 1 0 1.247147 2.141610 -0.325883 14 1 0 1.064967 1.287375 1.258664 15 1 0 -1.120669 1.278179 1.240988 16 1 0 -1.300090 2.105686 -0.357507 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5311256 3.7539136 2.3774041 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7248437770 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Friday\boatTS_QST3_altgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.001145 -0.000327 0.005980 Ang= 0.70 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724533. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602762408 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001925219 0.000485805 0.001508120 2 6 -0.001675431 -0.001117250 -0.002117266 3 6 0.000096003 0.000405316 0.000442348 4 6 0.000630390 0.000124992 0.000209782 5 6 -0.001052235 -0.000264778 -0.001786473 6 6 0.000696181 0.000673236 0.001083712 7 1 -0.000365390 -0.000166480 -0.000325044 8 1 0.000030593 -0.000239308 0.000956704 9 1 0.000148074 -0.000273705 0.000488114 10 1 0.000080550 0.000078987 -0.000124238 11 1 -0.000223748 0.000044061 -0.000269982 12 1 -0.000216487 -0.000119739 0.000218393 13 1 0.000208028 -0.000135296 -0.000206344 14 1 0.000022228 0.000403656 -0.000172504 15 1 -0.000408589 0.000217038 0.000146220 16 1 0.000104613 -0.000116534 -0.000051542 ------------------------------------------------------------------- Cartesian Forces: Max 0.002117266 RMS 0.000713847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001857357 RMS 0.000315313 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08583 0.00254 0.01473 0.01927 0.02594 Eigenvalues --- 0.02947 0.04247 0.05194 0.05307 0.06233 Eigenvalues --- 0.06279 0.06968 0.07267 0.07373 0.07628 Eigenvalues --- 0.08270 0.08493 0.08778 0.09089 0.09242 Eigenvalues --- 0.10305 0.11001 0.12510 0.15037 0.16364 Eigenvalues --- 0.16614 0.19236 0.24526 0.30250 0.33703 Eigenvalues --- 0.33716 0.33909 0.33921 0.34594 0.34600 Eigenvalues --- 0.34987 0.35029 0.35114 0.35182 0.37499 Eigenvalues --- 0.82685 0.873021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R10 D4 1 0.58617 -0.54415 0.23480 0.22593 -0.14257 D42 D3 D39 A10 D36 1 0.12004 -0.11999 0.11702 0.11419 0.10973 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01983 -0.08042 0.00003 -0.08583 2 R2 -0.60770 0.58617 -0.00031 0.00254 3 R3 0.00172 0.00637 -0.00023 0.01473 4 R4 0.00126 -0.00209 -0.00014 0.01927 5 R5 -0.02160 0.23480 -0.00032 0.02594 6 R6 0.00000 0.00066 -0.00014 0.02947 7 R7 0.60698 -0.54415 -0.00010 0.04247 8 R8 -0.00172 0.00854 -0.00003 0.05194 9 R9 -0.00127 0.00539 -0.00019 0.05307 10 R10 -0.01969 0.22593 -0.00013 0.06233 11 R11 -0.00127 0.00705 0.00030 0.06279 12 R12 -0.00172 0.00644 -0.00008 0.06968 13 R13 0.02148 -0.09048 0.00036 0.07267 14 R14 0.00000 0.00314 0.00011 0.07373 15 R15 0.00126 0.00049 0.00017 0.07628 16 R16 0.00172 0.00379 -0.00003 0.08270 17 A1 0.11280 -0.08348 -0.00003 0.08493 18 A2 -0.04470 0.04749 0.00010 0.08778 19 A3 -0.04008 0.04259 0.00005 0.09089 20 A4 -0.04513 -0.00739 0.00057 0.09242 21 A5 0.01765 -0.07920 0.00017 0.10305 22 A6 0.04114 -0.00369 0.00022 0.11001 23 A7 0.00088 -0.01585 0.00012 0.12510 24 A8 0.00479 -0.01317 0.00026 0.15037 25 A9 -0.00583 0.03405 -0.00040 0.16364 26 A10 -0.12284 0.11419 0.00112 0.16614 27 A11 -0.02415 -0.04615 -0.00035 0.19236 28 A12 0.11339 -0.03688 0.00029 0.24526 29 A13 0.05001 0.00151 -0.00043 0.30250 30 A14 -0.01135 0.04618 -0.00007 0.33703 31 A15 -0.04236 0.00034 -0.00001 0.33716 32 A16 -0.11266 0.10414 -0.00009 0.33909 33 A17 -0.01757 0.04618 -0.00040 0.33921 34 A18 0.04528 0.01160 -0.00011 0.34594 35 A19 0.04041 -0.03829 -0.00002 0.34600 36 A20 0.04399 -0.03664 0.00003 0.34987 37 A21 -0.04122 -0.00853 -0.00007 0.35029 38 A22 -0.00053 -0.01052 0.00019 0.35114 39 A23 -0.00512 0.02465 0.00003 0.35182 40 A24 0.00585 -0.01488 0.00081 0.37499 41 A25 0.12225 -0.08534 0.00043 0.82685 42 A26 0.01185 -0.07398 -0.00218 0.87302 43 A27 -0.04969 -0.01951 0.000001000.00000 44 A28 -0.11360 0.04936 0.000001000.00000 45 A29 0.02428 0.05638 0.000001000.00000 46 A30 0.04256 -0.01649 0.000001000.00000 47 D1 0.06854 -0.07522 0.000001000.00000 48 D2 0.07022 -0.09780 0.000001000.00000 49 D3 0.06985 -0.11999 0.000001000.00000 50 D4 0.07154 -0.14257 0.000001000.00000 51 D5 -0.00669 0.05487 0.000001000.00000 52 D6 -0.00501 0.03229 0.000001000.00000 53 D7 -0.00202 0.00157 0.000001000.00000 54 D8 0.09194 -0.01395 0.000001000.00000 55 D9 0.05182 0.02221 0.000001000.00000 56 D10 0.02072 -0.01378 0.000001000.00000 57 D11 0.11468 -0.02930 0.000001000.00000 58 D12 0.07456 0.00686 0.000001000.00000 59 D13 -0.02027 0.00944 0.000001000.00000 60 D14 0.07369 -0.00608 0.000001000.00000 61 D15 0.03357 0.03008 0.000001000.00000 62 D16 0.04986 -0.02572 0.000001000.00000 63 D17 0.08540 -0.08569 0.000001000.00000 64 D18 0.00067 0.08533 0.000001000.00000 65 D19 0.05029 -0.01248 0.000001000.00000 66 D20 0.08583 -0.07245 0.000001000.00000 67 D21 0.00110 0.09856 0.000001000.00000 68 D22 0.00182 0.00313 0.000001000.00000 69 D23 0.02019 -0.00619 0.000001000.00000 70 D24 -0.02072 -0.00298 0.000001000.00000 71 D25 -0.05248 -0.00170 0.000001000.00000 72 D26 -0.03411 -0.01103 0.000001000.00000 73 D27 -0.07502 -0.00782 0.000001000.00000 74 D28 -0.09265 0.00912 0.000001000.00000 75 D29 -0.07428 -0.00021 0.000001000.00000 76 D30 -0.11519 0.00300 0.000001000.00000 77 D31 -0.06854 0.03469 0.000001000.00000 78 D32 -0.07035 0.03981 0.000001000.00000 79 D33 0.00658 -0.07005 0.000001000.00000 80 D34 0.00477 -0.06493 0.000001000.00000 81 D35 -0.07021 0.10461 0.000001000.00000 82 D36 -0.07202 0.10973 0.000001000.00000 83 D37 -0.05046 0.05969 0.000001000.00000 84 D38 -0.00054 -0.06308 0.000001000.00000 85 D39 -0.08515 0.11702 0.000001000.00000 86 D40 -0.05091 0.06270 0.000001000.00000 87 D41 -0.00099 -0.06006 0.000001000.00000 88 D42 -0.08560 0.12004 0.000001000.00000 RFO step: Lambda0=1.351498771D-08 Lambda=-7.50805222D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01552864 RMS(Int)= 0.00009859 Iteration 2 RMS(Cart)= 0.00012994 RMS(Int)= 0.00003146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61490 -0.00186 0.00000 -0.00297 -0.00297 2.61192 R2 4.05369 -0.00035 0.00000 -0.00387 -0.00386 4.04983 R3 2.02888 0.00027 0.00000 0.00110 0.00110 2.02998 R4 2.02981 0.00002 0.00000 0.00026 0.00026 2.03006 R5 2.61088 -0.00027 0.00000 -0.00198 -0.00198 2.60890 R6 2.03402 -0.00008 0.00000 -0.00035 -0.00035 2.03368 R7 4.03933 0.00004 0.00000 -0.00159 -0.00160 4.03773 R8 2.02963 -0.00004 0.00000 0.00009 0.00009 2.02973 R9 2.03064 -0.00034 0.00000 -0.00184 -0.00184 2.02881 R10 2.60995 0.00036 0.00000 0.00129 0.00129 2.61124 R11 2.03055 -0.00030 0.00000 -0.00131 -0.00131 2.02924 R12 2.02965 -0.00004 0.00000 -0.00015 -0.00015 2.02949 R13 2.61191 -0.00119 0.00000 -0.00069 -0.00068 2.61122 R14 2.03424 -0.00010 0.00000 -0.00059 -0.00059 2.03364 R15 2.03005 -0.00003 0.00000 -0.00016 -0.00016 2.02989 R16 2.02864 0.00029 0.00000 0.00122 0.00122 2.02986 A1 1.80570 0.00017 0.00000 -0.00042 -0.00052 1.80518 A2 2.08286 0.00027 0.00000 0.00483 0.00484 2.08770 A3 2.07611 -0.00004 0.00000 -0.00180 -0.00180 2.07431 A4 1.77047 -0.00044 0.00000 -0.00568 -0.00563 1.76484 A5 1.59127 -0.00001 0.00000 0.00195 0.00198 1.59324 A6 2.00339 -0.00010 0.00000 -0.00111 -0.00112 2.00227 A7 2.12371 0.00023 0.00000 0.00147 0.00141 2.12512 A8 2.04629 0.00054 0.00000 0.00292 0.00292 2.04920 A9 2.05634 -0.00078 0.00000 -0.00747 -0.00745 2.04888 A10 1.80825 -0.00022 0.00000 0.00191 0.00179 1.81004 A11 2.08717 0.00019 0.00000 -0.00109 -0.00109 2.08607 A12 2.07578 -0.00027 0.00000 -0.00202 -0.00201 2.07376 A13 1.76065 0.00020 0.00000 0.00687 0.00693 1.76759 A14 1.59236 0.00025 0.00000 -0.00036 -0.00033 1.59203 A15 2.00232 -0.00004 0.00000 -0.00127 -0.00129 2.00103 A16 1.80382 -0.00006 0.00000 -0.00028 -0.00039 1.80343 A17 1.59405 0.00014 0.00000 0.00771 0.00774 1.60178 A18 1.76515 0.00006 0.00000 -0.00561 -0.00555 1.75960 A19 2.07678 -0.00017 0.00000 -0.00716 -0.00716 2.06962 A20 2.08613 0.00011 0.00000 0.00556 0.00558 2.09171 A21 2.00164 -0.00001 0.00000 0.00051 0.00052 2.00216 A22 2.12411 -0.00003 0.00000 -0.00168 -0.00174 2.12236 A23 2.05274 -0.00042 0.00000 -0.00353 -0.00350 2.04923 A24 2.04567 0.00045 0.00000 0.00448 0.00451 2.05018 A25 1.80012 -0.00003 0.00000 0.00325 0.00315 1.80328 A26 1.60086 -0.00014 0.00000 -0.00544 -0.00541 1.59545 A27 1.76019 0.00000 0.00000 0.00302 0.00305 1.76325 A28 2.07508 -0.00001 0.00000 -0.00092 -0.00091 2.07417 A29 2.08697 0.00015 0.00000 0.00115 0.00116 2.08812 A30 2.00367 -0.00006 0.00000 -0.00092 -0.00092 2.00274 D1 1.11560 0.00028 0.00000 0.01026 0.01022 1.12583 D2 -1.66225 0.00049 0.00000 0.02127 0.02127 -1.64098 D3 3.06377 -0.00001 0.00000 0.00522 0.00517 3.06894 D4 0.28591 0.00020 0.00000 0.01622 0.01622 0.30214 D5 -0.61229 0.00021 0.00000 0.00879 0.00878 -0.60352 D6 2.89304 0.00042 0.00000 0.01979 0.01983 2.91287 D7 0.01807 -0.00002 0.00000 -0.02364 -0.02365 -0.00557 D8 -2.08027 0.00003 0.00000 -0.02167 -0.02167 -2.10194 D9 2.18422 0.00013 0.00000 -0.01987 -0.01986 2.16435 D10 -2.15008 -0.00020 0.00000 -0.02638 -0.02639 -2.17647 D11 2.03476 -0.00015 0.00000 -0.02441 -0.02441 2.01035 D12 0.01607 -0.00005 0.00000 -0.02261 -0.02261 -0.00654 D13 2.11565 -0.00004 0.00000 -0.02502 -0.02503 2.09062 D14 0.01731 0.00001 0.00000 -0.02305 -0.02305 -0.00574 D15 -2.00139 0.00011 0.00000 -0.02125 -0.02125 -2.02264 D16 -1.13216 -0.00004 0.00000 0.01386 0.01389 -1.11827 D17 -3.07196 -0.00022 0.00000 0.00448 0.00451 -3.06745 D18 0.59845 0.00004 0.00000 0.01391 0.01390 0.61234 D19 1.64369 0.00002 0.00000 0.00488 0.00491 1.64860 D20 -0.29610 -0.00016 0.00000 -0.00450 -0.00447 -0.30058 D21 -2.90888 0.00010 0.00000 0.00492 0.00491 -2.90397 D22 0.01294 -0.00012 0.00000 -0.02638 -0.02638 -0.01344 D23 2.11171 -0.00026 0.00000 -0.03166 -0.03166 2.08005 D24 -2.15580 -0.00023 0.00000 -0.03004 -0.03005 -2.18585 D25 2.18270 0.00009 0.00000 -0.02391 -0.02390 2.15880 D26 -2.00172 -0.00006 0.00000 -0.02918 -0.02917 -2.03089 D27 0.01395 -0.00003 0.00000 -0.02756 -0.02756 -0.01361 D28 -2.08503 0.00013 0.00000 -0.02449 -0.02448 -2.10951 D29 0.01374 -0.00002 0.00000 -0.02977 -0.02976 -0.01602 D30 2.02941 0.00001 0.00000 -0.02815 -0.02815 2.00126 D31 1.12910 -0.00011 0.00000 0.00969 0.00965 1.13875 D32 -1.63498 -0.00021 0.00000 0.01092 0.01090 -1.62408 D33 -0.60119 -0.00018 0.00000 0.00305 0.00305 -0.59814 D34 2.91791 -0.00027 0.00000 0.00428 0.00430 2.92221 D35 3.07089 -0.00003 0.00000 0.00515 0.00512 3.07601 D36 0.30681 -0.00012 0.00000 0.00638 0.00636 0.31318 D37 -1.14252 0.00014 0.00000 0.01382 0.01386 -1.12867 D38 0.59311 -0.00005 0.00000 0.00900 0.00900 0.60211 D39 -3.07597 0.00009 0.00000 0.00728 0.00732 -3.06866 D40 1.62300 0.00006 0.00000 0.01096 0.01096 1.63397 D41 -2.92455 -0.00013 0.00000 0.00614 0.00611 -2.91844 D42 -0.31045 0.00001 0.00000 0.00442 0.00442 -0.30602 Item Value Threshold Converged? Maximum Force 0.001857 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.049410 0.001800 NO RMS Displacement 0.015527 0.001200 NO Predicted change in Energy=-3.827219D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.166963 -2.416939 -2.463713 2 6 0 -0.180879 -1.920203 -1.632276 3 6 0 0.472353 -2.723500 -0.719052 4 6 0 -1.074271 -3.317442 0.630235 5 6 0 -2.193619 -2.677467 0.133361 6 6 0 -2.719620 -2.994976 -1.104331 7 1 0 -1.699515 -1.748173 -3.114167 8 1 0 -0.171261 -0.858917 -1.454135 9 1 0 -2.434313 -1.711438 0.541982 10 1 0 -2.672214 -4.013716 -1.441628 11 1 0 -3.549619 -2.432058 -1.489084 12 1 0 -1.078661 -3.423385 -2.828831 13 1 0 1.183979 -2.286518 -0.043555 14 1 0 0.670560 -3.746325 -0.978196 15 1 0 -0.928179 -4.354682 0.393798 16 1 0 -0.653483 -3.007145 1.568343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382171 0.000000 3 C 2.413541 1.380571 0.000000 4 C 3.223664 2.805242 2.136677 0.000000 5 C 2.804762 2.782453 2.799309 1.381807 0.000000 6 C 2.143080 2.806968 3.226582 2.412441 1.381799 7 H 1.074220 2.128814 3.377106 4.107807 3.413819 8 H 2.106681 1.076176 2.105055 3.347293 3.149158 9 H 3.337381 3.138303 3.326136 2.106360 1.076159 10 H 2.420772 3.259739 3.474921 2.707551 2.120190 11 H 2.574331 3.410412 4.105380 3.376798 2.128682 12 H 1.074264 2.120687 2.710471 3.460690 3.251785 13 H 3.376552 2.126278 1.074086 2.572255 3.404748 14 H 2.711184 2.118370 1.073598 2.411519 3.252927 15 H 3.460814 3.254247 2.420884 1.073830 2.117124 16 H 4.107248 3.413028 2.565178 1.073962 2.130699 6 7 8 9 10 6 C 0.000000 7 H 2.575766 0.000000 8 H 3.343538 2.425292 0.000000 9 H 2.106944 3.729437 3.135710 0.000000 10 H 1.074173 2.979298 4.025876 3.048244 0.000000 11 H 1.074156 2.555675 3.726835 2.426608 1.809346 12 H 2.418715 1.809202 3.047895 4.016333 2.193680 13 H 4.106732 4.246529 2.421664 3.710203 4.450624 14 H 3.474731 3.764603 3.045046 4.011476 3.385322 15 H 2.702305 4.437867 4.025935 3.045839 2.554742 16 H 3.378203 4.960352 3.739358 2.429738 3.761434 11 12 13 14 15 11 H 0.000000 12 H 2.980484 0.000000 13 H 4.951534 3.764276 0.000000 14 H 4.449518 2.566888 1.807814 0.000000 15 H 3.756817 3.357870 2.988276 2.192813 0.000000 16 H 4.250434 4.437248 2.548291 2.963839 1.808555 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 1.067354 -1.208633 0.182966 2 6 0 1.393238 -0.003490 -0.410182 3 6 0 1.069936 1.204889 0.174003 4 6 0 -1.066722 1.207507 0.182667 5 6 0 -1.389195 0.004878 -0.416572 6 6 0 -1.075699 -1.204899 0.172945 7 1 0 1.275307 -2.127631 -0.332930 8 1 0 1.578415 -0.007122 -1.470301 9 1 0 -1.557233 0.010302 -1.479516 10 1 0 -1.107323 -1.283112 1.243800 11 1 0 -1.280293 -2.120006 -0.351012 12 1 0 1.086329 -1.280792 1.254636 13 1 0 1.278942 2.118863 -0.350050 14 1 0 1.097173 1.286051 1.244182 15 1 0 -1.095569 1.271581 1.254195 16 1 0 -1.269228 2.130351 -0.327964 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352928 3.7566335 2.3789824 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8096337294 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Friday\boatTS_QST3_altgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.000253 -0.000305 0.007530 Ang= -0.86 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602785862 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001096515 0.000410195 0.000264610 2 6 -0.002001421 0.000719381 -0.001134306 3 6 0.000752399 -0.001036834 0.000881319 4 6 0.000219655 0.000318202 -0.000319293 5 6 0.000067911 0.000258405 -0.000861391 6 6 0.000033626 0.000377117 0.000856793 7 1 0.000075182 -0.000184259 0.000125322 8 1 -0.000173680 0.000209255 0.000012601 9 1 -0.000313712 0.000038690 0.000155632 10 1 0.000006799 0.000009828 -0.000110466 11 1 0.000139456 -0.000141081 0.000042194 12 1 -0.000109889 -0.000014212 0.000052661 13 1 -0.000019457 -0.000129351 0.000009557 14 1 0.000137120 -0.000539220 -0.000047830 15 1 0.000393630 -0.000397700 0.000073732 16 1 -0.000304134 0.000101584 -0.000001135 ------------------------------------------------------------------- Cartesian Forces: Max 0.002001421 RMS 0.000514034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001704811 RMS 0.000277738 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08530 0.00301 0.01426 0.01891 0.02539 Eigenvalues --- 0.02911 0.04252 0.05198 0.05303 0.06212 Eigenvalues --- 0.06255 0.06989 0.07290 0.07372 0.07646 Eigenvalues --- 0.08267 0.08504 0.08769 0.09101 0.09254 Eigenvalues --- 0.10340 0.10991 0.12509 0.15005 0.16358 Eigenvalues --- 0.16526 0.19222 0.24543 0.30282 0.33703 Eigenvalues --- 0.33716 0.33910 0.33929 0.34594 0.34600 Eigenvalues --- 0.34987 0.35030 0.35108 0.35182 0.37386 Eigenvalues --- 0.82674 0.870731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R10 D4 1 0.58661 -0.54010 0.23255 0.22668 -0.13721 D42 D39 D3 A10 D36 1 0.12416 0.11968 -0.11618 0.11389 0.11293 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02256 -0.08075 0.00077 -0.08530 2 R2 -0.60038 0.58661 0.00006 0.00301 3 R3 0.00198 0.00686 -0.00013 0.01426 4 R4 0.00152 -0.00212 0.00020 0.01891 5 R5 -0.02080 0.23255 -0.00015 0.02539 6 R6 0.00019 0.00021 -0.00012 0.02911 7 R7 0.63951 -0.54010 -0.00015 0.04252 8 R8 -0.00152 0.00878 -0.00004 0.05198 9 R9 -0.00106 0.00415 0.00015 0.05303 10 R10 -0.01996 0.22668 -0.00005 0.06212 11 R11 -0.00106 0.00637 0.00009 0.06255 12 R12 -0.00152 0.00653 0.00038 0.06989 13 R13 0.02005 -0.09029 -0.00028 0.07290 14 R14 0.00019 0.00273 -0.00004 0.07372 15 R15 0.00152 0.00034 -0.00004 0.07646 16 R16 0.00198 0.00419 0.00009 0.08267 17 A1 0.12320 -0.08540 0.00001 0.08504 18 A2 0.03635 0.04879 -0.00020 0.08769 19 A3 -0.04312 0.04143 0.00024 0.09101 20 A4 -0.05557 -0.00985 -0.00028 0.09254 21 A5 0.00089 -0.07899 -0.00042 0.10340 22 A6 -0.03437 -0.00237 -0.00028 0.10991 23 A7 0.00023 -0.01536 0.00009 0.12509 24 A8 0.00576 -0.01251 -0.00001 0.15005 25 A9 -0.00517 0.03256 -0.00023 0.16358 26 A10 -0.11665 0.11389 -0.00014 0.16526 27 A11 0.05242 -0.04739 -0.00007 0.19222 28 A12 0.03563 -0.03664 -0.00049 0.24543 29 A13 0.04921 0.00603 0.00120 0.30282 30 A14 -0.01949 0.04226 -0.00007 0.33703 31 A15 -0.04384 -0.00031 0.00000 0.33716 32 A16 -0.12171 0.10127 0.00009 0.33910 33 A17 -0.01668 0.05143 0.00082 0.33929 34 A18 0.05347 0.00616 0.00024 0.34594 35 A19 0.10761 -0.04242 0.00006 0.34600 36 A20 -0.01594 -0.03217 -0.00007 0.34987 37 A21 -0.04492 -0.00757 0.00009 0.35030 38 A22 0.00075 -0.01046 -0.00070 0.35108 39 A23 -0.00473 0.02369 -0.00003 0.35182 40 A24 0.00463 -0.01344 0.00089 0.37386 41 A25 0.11913 -0.08526 0.00028 0.82674 42 A26 0.00371 -0.07682 -0.00123 0.87073 43 A27 -0.05536 -0.01900 0.000001000.00000 44 A28 -0.04375 0.04928 0.000001000.00000 45 A29 0.03810 0.05569 0.000001000.00000 46 A30 -0.03468 -0.01437 0.000001000.00000 47 D1 0.05717 -0.06717 0.000001000.00000 48 D2 0.05577 -0.08820 0.000001000.00000 49 D3 0.09200 -0.11618 0.000001000.00000 50 D4 0.09060 -0.13721 0.000001000.00000 51 D5 -0.00310 0.06395 0.000001000.00000 52 D6 -0.00450 0.04291 0.000001000.00000 53 D7 -0.00700 -0.01010 0.000001000.00000 54 D8 0.01772 -0.02514 0.000001000.00000 55 D9 0.05912 0.00940 0.000001000.00000 56 D10 -0.07303 -0.02548 0.000001000.00000 57 D11 -0.04831 -0.04052 0.000001000.00000 58 D12 -0.00691 -0.00599 0.000001000.00000 59 D13 -0.03138 -0.00383 0.000001000.00000 60 D14 -0.00666 -0.01887 0.000001000.00000 61 D15 0.03474 0.01566 0.000001000.00000 62 D16 0.07119 -0.01888 0.000001000.00000 63 D17 0.06660 -0.08374 0.000001000.00000 64 D18 -0.00962 0.08704 0.000001000.00000 65 D19 0.07482 -0.00704 0.000001000.00000 66 D20 0.07022 -0.07190 0.000001000.00000 67 D21 -0.00599 0.09888 0.000001000.00000 68 D22 -0.00875 -0.01503 0.000001000.00000 69 D23 0.07755 -0.02681 0.000001000.00000 70 D24 0.03442 -0.02214 0.000001000.00000 71 D25 0.02287 -0.01832 0.000001000.00000 72 D26 0.10917 -0.03009 0.000001000.00000 73 D27 0.06604 -0.02543 0.000001000.00000 74 D28 -0.02081 -0.00817 0.000001000.00000 75 D29 0.06549 -0.01994 0.000001000.00000 76 D30 0.02236 -0.01527 0.000001000.00000 77 D31 -0.05490 0.04585 0.000001000.00000 78 D32 -0.05776 0.04905 0.000001000.00000 79 D33 0.00127 -0.06104 0.000001000.00000 80 D34 -0.00159 -0.05785 0.000001000.00000 81 D35 -0.08167 0.10973 0.000001000.00000 82 D36 -0.08453 0.11293 0.000001000.00000 83 D37 -0.05906 0.06261 0.000001000.00000 84 D38 0.00198 -0.06327 0.000001000.00000 85 D39 -0.09183 0.11968 0.000001000.00000 86 D40 -0.05813 0.06709 0.000001000.00000 87 D41 0.00290 -0.05879 0.000001000.00000 88 D42 -0.09090 0.12416 0.000001000.00000 RFO step: Lambda0=7.027109219D-06 Lambda=-2.86694008D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00342219 RMS(Int)= 0.00000771 Iteration 2 RMS(Cart)= 0.00000883 RMS(Int)= 0.00000263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61192 -0.00116 0.00000 -0.00039 -0.00039 2.61153 R2 4.04983 -0.00003 0.00000 -0.00415 -0.00415 4.04568 R3 2.02998 -0.00023 0.00000 -0.00063 -0.00063 2.02935 R4 2.03006 -0.00001 0.00000 -0.00006 -0.00006 2.03000 R5 2.60890 0.00170 0.00000 0.00258 0.00258 2.61148 R6 2.03368 0.00021 0.00000 0.00044 0.00044 2.03412 R7 4.03773 -0.00041 0.00000 0.00364 0.00364 4.04138 R8 2.02973 -0.00006 0.00000 -0.00024 -0.00024 2.02949 R9 2.02881 0.00055 0.00000 0.00131 0.00131 2.03012 R10 2.61124 0.00022 0.00000 -0.00149 -0.00149 2.60974 R11 2.02924 0.00042 0.00000 0.00093 0.00093 2.03017 R12 2.02949 -0.00009 0.00000 -0.00022 -0.00022 2.02927 R13 2.61122 -0.00079 0.00000 -0.00009 -0.00009 2.61113 R14 2.03364 0.00016 0.00000 0.00040 0.00040 2.03405 R15 2.02989 0.00003 0.00000 0.00008 0.00008 2.02998 R16 2.02986 -0.00020 0.00000 -0.00058 -0.00058 2.02928 A1 1.80518 -0.00008 0.00000 -0.00027 -0.00028 1.80491 A2 2.08770 0.00003 0.00000 -0.00033 -0.00032 2.08738 A3 2.07431 0.00006 0.00000 -0.00010 -0.00010 2.07422 A4 1.76484 -0.00006 0.00000 0.00032 0.00032 1.76516 A5 1.59324 0.00003 0.00000 0.00100 0.00101 1.59425 A6 2.00227 -0.00003 0.00000 -0.00008 -0.00008 2.00219 A7 2.12512 0.00000 0.00000 -0.00120 -0.00121 2.12391 A8 2.04920 -0.00012 0.00000 -0.00021 -0.00021 2.04899 A9 2.04888 0.00014 0.00000 0.00208 0.00209 2.05097 A10 1.81004 -0.00039 0.00000 -0.00323 -0.00324 1.80680 A11 2.08607 0.00004 0.00000 0.00105 0.00104 2.08711 A12 2.07376 0.00015 0.00000 0.00138 0.00138 2.07514 A13 1.76759 0.00002 0.00000 -0.00218 -0.00217 1.76542 A14 1.59203 0.00021 0.00000 0.00033 0.00033 1.59237 A15 2.00103 -0.00010 0.00000 0.00027 0.00027 2.00130 A16 1.80343 0.00019 0.00000 0.00023 0.00023 1.80366 A17 1.60178 -0.00025 0.00000 -0.00364 -0.00363 1.59815 A18 1.75960 0.00016 0.00000 0.00207 0.00207 1.76167 A19 2.06962 0.00024 0.00000 0.00362 0.00363 2.07325 A20 2.09171 -0.00027 0.00000 -0.00266 -0.00266 2.08905 A21 2.00216 -0.00002 0.00000 -0.00022 -0.00022 2.00194 A22 2.12236 -0.00001 0.00000 0.00081 0.00081 2.12317 A23 2.04923 0.00014 0.00000 0.00105 0.00105 2.05028 A24 2.05018 -0.00008 0.00000 -0.00064 -0.00064 2.04954 A25 1.80328 0.00009 0.00000 0.00046 0.00046 1.80374 A26 1.59545 -0.00009 0.00000 0.00030 0.00030 1.59575 A27 1.76325 -0.00003 0.00000 0.00086 0.00086 1.76411 A28 2.07417 0.00003 0.00000 0.00049 0.00049 2.07465 A29 2.08812 0.00001 0.00000 -0.00095 -0.00095 2.08717 A30 2.00274 -0.00003 0.00000 -0.00033 -0.00033 2.00241 D1 1.12583 0.00019 0.00000 0.00244 0.00244 1.12827 D2 -1.64098 0.00007 0.00000 -0.00002 -0.00002 -1.64099 D3 3.06894 0.00006 0.00000 0.00250 0.00249 3.07143 D4 0.30214 -0.00006 0.00000 0.00003 0.00003 0.30217 D5 -0.60352 0.00018 0.00000 0.00144 0.00144 -0.60207 D6 2.91287 0.00006 0.00000 -0.00102 -0.00102 2.91185 D7 -0.00557 -0.00005 0.00000 0.00237 0.00237 -0.00320 D8 -2.10194 -0.00007 0.00000 0.00170 0.00170 -2.10024 D9 2.16435 -0.00001 0.00000 0.00187 0.00187 2.16622 D10 -2.17647 -0.00002 0.00000 0.00271 0.00271 -2.17376 D11 2.01035 -0.00004 0.00000 0.00204 0.00204 2.01239 D12 -0.00654 0.00002 0.00000 0.00220 0.00220 -0.00434 D13 2.09062 0.00001 0.00000 0.00252 0.00252 2.09314 D14 -0.00574 -0.00001 0.00000 0.00185 0.00185 -0.00389 D15 -2.02264 0.00005 0.00000 0.00202 0.00202 -2.02062 D16 -1.11827 -0.00022 0.00000 -0.00596 -0.00595 -1.12422 D17 -3.06745 0.00001 0.00000 -0.00147 -0.00146 -3.06891 D18 0.61234 -0.00015 0.00000 -0.00703 -0.00703 0.60532 D19 1.64860 -0.00015 0.00000 -0.00396 -0.00396 1.64464 D20 -0.30058 0.00008 0.00000 0.00053 0.00053 -0.30005 D21 -2.90397 -0.00008 0.00000 -0.00503 -0.00503 -2.90901 D22 -0.01344 0.00003 0.00000 0.00655 0.00655 -0.00689 D23 2.08005 0.00024 0.00000 0.00931 0.00931 2.08936 D24 -2.18585 0.00018 0.00000 0.00852 0.00852 -2.17733 D25 2.15880 -0.00008 0.00000 0.00545 0.00545 2.16425 D26 -2.03089 0.00013 0.00000 0.00821 0.00821 -2.02268 D27 -0.01361 0.00008 0.00000 0.00742 0.00742 -0.00619 D28 -2.10951 -0.00012 0.00000 0.00555 0.00555 -2.10396 D29 -0.01602 0.00008 0.00000 0.00831 0.00831 -0.00771 D30 2.00126 0.00003 0.00000 0.00752 0.00752 2.00878 D31 1.13875 -0.00006 0.00000 -0.00347 -0.00347 1.13528 D32 -1.62408 -0.00020 0.00000 -0.00694 -0.00695 -1.63103 D33 -0.59814 0.00006 0.00000 -0.00050 -0.00050 -0.59863 D34 2.92221 -0.00008 0.00000 -0.00397 -0.00397 2.91824 D35 3.07601 0.00015 0.00000 -0.00199 -0.00199 3.07402 D36 0.31318 0.00001 0.00000 -0.00546 -0.00546 0.30771 D37 -1.12867 -0.00008 0.00000 -0.00164 -0.00164 -1.13031 D38 0.60211 -0.00012 0.00000 -0.00085 -0.00085 0.60126 D39 -3.06866 -0.00011 0.00000 -0.00259 -0.00259 -3.07125 D40 1.63397 0.00011 0.00000 0.00218 0.00218 1.63615 D41 -2.91844 0.00006 0.00000 0.00297 0.00297 -2.91547 D42 -0.30602 0.00008 0.00000 0.00124 0.00123 -0.30479 Item Value Threshold Converged? Maximum Force 0.001705 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.012848 0.001800 NO RMS Displacement 0.003424 0.001200 NO Predicted change in Energy=-1.083158D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.167740 -2.415311 -2.463299 2 6 0 -0.181872 -1.919503 -1.631395 3 6 0 0.473754 -2.726702 -0.721265 4 6 0 -1.074617 -3.315207 0.631450 5 6 0 -2.193183 -2.677181 0.132510 6 6 0 -2.717815 -2.995722 -1.105443 7 1 0 -1.700440 -1.745694 -3.112203 8 1 0 -0.172968 -0.858257 -1.451578 9 1 0 -2.438208 -1.712149 0.541472 10 1 0 -2.669009 -4.014392 -1.442893 11 1 0 -3.549088 -2.434660 -1.489304 12 1 0 -1.078411 -3.420757 -2.830821 13 1 0 1.186543 -2.293027 -0.045068 14 1 0 0.667926 -3.750830 -0.981190 15 1 0 -0.924065 -4.353144 0.398676 16 1 0 -0.656512 -3.000346 1.569103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381964 0.000000 3 C 2.413741 1.381938 0.000000 4 C 3.224277 2.804541 2.138604 0.000000 5 C 2.803272 2.780433 2.800702 1.381017 0.000000 6 C 2.140884 2.804618 3.225845 2.412253 1.381750 7 H 1.073886 2.128156 3.377288 4.107306 3.411543 8 H 2.106553 1.076408 2.107769 3.344933 3.146281 9 H 3.337241 3.139331 3.332168 2.106483 1.076371 10 H 2.419111 3.257291 3.472153 2.708107 2.120480 11 H 2.572909 3.409358 4.105902 3.375791 2.127810 12 H 1.074232 2.120417 2.709456 3.463881 3.252222 13 H 3.377195 2.128031 1.073958 2.572037 3.406120 14 H 2.711075 2.121010 1.074291 2.413883 3.252536 15 H 3.464892 3.254943 2.419396 1.074320 2.119046 16 H 4.106566 3.411259 2.568690 1.073844 2.128284 6 7 8 9 10 6 C 0.000000 7 H 2.573851 0.000000 8 H 3.341379 2.424539 0.000000 9 H 2.106673 3.727569 3.135713 0.000000 10 H 1.074217 2.978542 4.023864 3.048163 0.000000 11 H 1.073851 2.554599 3.726212 2.424898 1.808935 12 H 2.417691 1.808848 3.047711 4.017555 2.192886 13 H 4.106359 4.247536 2.425924 3.717563 4.447729 14 H 3.471148 3.764431 3.048827 4.015319 3.379019 15 H 2.706013 4.441602 4.025149 3.047602 2.559484 16 H 3.376712 4.957677 3.734551 2.426915 3.761721 11 12 13 14 15 11 H 0.000000 12 H 2.979312 0.000000 13 H 4.952987 3.763271 0.000000 14 H 4.446762 2.565107 1.808445 0.000000 15 H 3.759760 3.364939 2.982559 2.191175 0.000000 16 H 4.247452 4.440053 2.550039 2.970076 1.808742 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 1.069746 -1.206383 0.181087 2 6 0 1.391577 -0.000489 -0.412267 3 6 0 1.068461 1.207353 0.176347 4 6 0 -1.070139 1.205431 0.180325 5 6 0 -1.388854 0.000993 -0.415455 6 6 0 -1.071131 -1.206817 0.175715 7 1 0 1.278643 -2.124267 -0.335713 8 1 0 1.574350 -0.003552 -1.473040 9 1 0 -1.561352 0.002840 -1.477913 10 1 0 -1.100608 -1.283665 1.246774 11 1 0 -1.275935 -2.122690 -0.346193 12 1 0 1.092265 -1.279053 1.252622 13 1 0 1.274365 2.123256 -0.345296 14 1 0 1.093553 1.286048 1.247458 15 1 0 -1.097593 1.275812 1.251986 16 1 0 -1.275654 2.124748 -0.335197 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5344188 3.7581976 2.3798359 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8161798141 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Friday\boatTS_QST3_altgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000215 -0.000338 -0.001178 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602798240 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000617257 0.000128445 0.000336644 2 6 -0.000432864 -0.000330333 -0.000227419 3 6 -0.000087516 -0.000003489 -0.000141113 4 6 0.000387670 -0.000064298 0.000108120 5 6 -0.000424611 0.000105371 -0.000615511 6 6 0.000108488 0.000258118 0.000429289 7 1 -0.000078063 -0.000036558 -0.000036175 8 1 -0.000003065 -0.000069529 0.000190517 9 1 -0.000063482 -0.000060305 0.000084795 10 1 0.000000102 0.000009755 -0.000021761 11 1 -0.000050288 -0.000030036 -0.000113716 12 1 -0.000060564 -0.000011662 0.000002898 13 1 0.000045406 -0.000030029 -0.000017187 14 1 0.000006331 0.000087912 -0.000111816 15 1 0.000078125 0.000033297 0.000054485 16 1 -0.000042926 0.000013342 0.000077949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617257 RMS 0.000204785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000534566 RMS 0.000102759 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08512 0.00050 0.01209 0.01873 0.02379 Eigenvalues --- 0.02875 0.04195 0.05210 0.05320 0.06170 Eigenvalues --- 0.06241 0.06801 0.07331 0.07397 0.07670 Eigenvalues --- 0.08273 0.08508 0.08752 0.09075 0.09307 Eigenvalues --- 0.10365 0.10936 0.12500 0.15017 0.16271 Eigenvalues --- 0.16525 0.19190 0.24581 0.30774 0.33705 Eigenvalues --- 0.33715 0.33910 0.33984 0.34597 0.34606 Eigenvalues --- 0.34987 0.35031 0.35124 0.35184 0.37187 Eigenvalues --- 0.82643 0.866151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R10 D4 1 0.57506 -0.55778 0.24696 0.21530 -0.12737 D42 D39 A10 D3 D36 1 0.11954 0.11667 0.11470 -0.11295 0.10973 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02098 -0.07528 0.00010 -0.08512 2 R2 -0.63210 0.57506 0.00015 0.00050 3 R3 0.00178 0.00550 -0.00015 0.01209 4 R4 0.00131 -0.00224 0.00004 0.01873 5 R5 -0.02117 0.24696 -0.00010 0.02379 6 R6 0.00000 0.00152 0.00003 0.02875 7 R7 0.63159 -0.55778 -0.00007 0.04195 8 R8 -0.00179 0.00846 0.00000 0.05210 9 R9 -0.00132 0.00724 -0.00001 0.05320 10 R10 -0.02082 0.21530 -0.00007 0.06170 11 R11 -0.00132 0.00852 0.00006 0.06241 12 R12 -0.00179 0.00493 0.00018 0.06801 13 R13 0.02101 -0.08583 0.00003 0.07331 14 R14 0.00000 0.00326 -0.00007 0.07397 15 R15 0.00131 0.00063 0.00004 0.07670 16 R16 0.00178 0.00221 -0.00002 0.08273 17 A1 0.12254 -0.08624 -0.00003 0.08508 18 A2 0.02776 0.04627 -0.00004 0.08752 19 A3 -0.03866 0.03966 -0.00005 0.09075 20 A4 -0.05871 -0.00392 0.00006 0.09307 21 A5 0.00551 -0.07752 -0.00002 0.10365 22 A6 -0.03003 -0.00111 -0.00007 0.10936 23 A7 0.00028 -0.02250 0.00008 0.12500 24 A8 0.00449 -0.01676 0.00013 0.15017 25 A9 -0.00478 0.04113 0.00021 0.16271 26 A10 -0.12259 0.11470 0.00012 0.16525 27 A11 -0.02812 -0.04571 0.00010 0.19190 28 A12 0.03895 -0.03639 0.00005 0.24581 29 A13 0.05879 0.00881 -0.00046 0.30774 30 A14 -0.00543 0.03820 0.00004 0.33705 31 A15 0.03021 -0.00135 0.00004 0.33715 32 A16 -0.12237 0.10534 0.00001 0.33910 33 A17 -0.00580 0.05811 -0.00008 0.33984 34 A18 0.05884 0.00396 0.00000 0.34597 35 A19 0.03914 -0.04292 -0.00005 0.34606 36 A20 -0.02846 -0.03569 0.00000 0.34987 37 A21 0.03009 -0.00754 -0.00001 0.35031 38 A22 -0.00028 -0.01141 -0.00001 0.35124 39 A23 -0.00447 0.02536 0.00002 0.35184 40 A24 0.00474 -0.01480 0.00028 0.37187 41 A25 0.12238 -0.08278 -0.00012 0.82643 42 A26 0.00580 -0.07384 -0.00062 0.86615 43 A27 -0.05885 -0.01549 0.000001000.00000 44 A28 -0.03907 0.04910 0.000001000.00000 45 A29 0.02827 0.05043 0.000001000.00000 46 A30 -0.03001 -0.01294 0.000001000.00000 47 D1 0.06161 -0.06956 0.000001000.00000 48 D2 0.06262 -0.08398 0.000001000.00000 49 D3 0.08790 -0.11295 0.000001000.00000 50 D4 0.08892 -0.12737 0.000001000.00000 51 D5 -0.00524 0.06088 0.000001000.00000 52 D6 -0.00423 0.04646 0.000001000.00000 53 D7 -0.00018 -0.01278 0.000001000.00000 54 D8 0.01842 -0.02878 0.000001000.00000 55 D9 0.05502 0.00328 0.000001000.00000 56 D10 -0.05517 -0.02757 0.000001000.00000 57 D11 -0.03656 -0.04356 0.000001000.00000 58 D12 0.00004 -0.01150 0.000001000.00000 59 D13 -0.01857 -0.00818 0.000001000.00000 60 D14 0.00003 -0.02418 0.000001000.00000 61 D15 0.03663 0.00788 0.000001000.00000 62 D16 0.06167 -0.02112 0.000001000.00000 63 D17 0.08825 -0.09087 0.000001000.00000 64 D18 -0.00510 0.08077 0.000001000.00000 65 D19 0.06254 -0.01846 0.000001000.00000 66 D20 0.08912 -0.08821 0.000001000.00000 67 D21 -0.00423 0.08343 0.000001000.00000 68 D22 0.00035 -0.01042 0.000001000.00000 69 D23 0.01874 -0.02045 0.000001000.00000 70 D24 0.05550 -0.01450 0.000001000.00000 71 D25 -0.05512 -0.01088 0.000001000.00000 72 D26 -0.03674 -0.02091 0.000001000.00000 73 D27 0.00003 -0.01496 0.000001000.00000 74 D28 -0.01845 -0.00250 0.000001000.00000 75 D29 -0.00007 -0.01253 0.000001000.00000 76 D30 0.03670 -0.00658 0.000001000.00000 77 D31 -0.06190 0.04237 0.000001000.00000 78 D32 -0.06284 0.04771 0.000001000.00000 79 D33 0.00497 -0.07524 0.000001000.00000 80 D34 0.00403 -0.06989 0.000001000.00000 81 D35 -0.08811 0.10439 0.000001000.00000 82 D36 -0.08905 0.10973 0.000001000.00000 83 D37 -0.06203 0.06330 0.000001000.00000 84 D38 0.00504 -0.05769 0.000001000.00000 85 D39 -0.08803 0.11667 0.000001000.00000 86 D40 -0.06297 0.06618 0.000001000.00000 87 D41 0.00409 -0.05482 0.000001000.00000 88 D42 -0.08897 0.11954 0.000001000.00000 RFO step: Lambda0=1.096727519D-07 Lambda=-4.59294173D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03440189 RMS(Int)= 0.00047793 Iteration 2 RMS(Cart)= 0.00062200 RMS(Int)= 0.00015263 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00015263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61153 -0.00053 0.00000 -0.00084 -0.00084 2.61069 R2 4.04568 -0.00003 0.00000 0.01921 0.01924 4.06493 R3 2.02935 0.00004 0.00000 0.00123 0.00123 2.03058 R4 2.03000 0.00000 0.00000 -0.00023 -0.00023 2.02978 R5 2.61148 -0.00023 0.00000 -0.01242 -0.01242 2.59906 R6 2.03412 -0.00004 0.00000 -0.00193 -0.00193 2.03219 R7 4.04138 -0.00003 0.00000 -0.00054 -0.00057 4.04080 R8 2.02949 0.00001 0.00000 0.00021 0.00021 2.02969 R9 2.03012 -0.00006 0.00000 -0.00259 -0.00259 2.02753 R10 2.60974 0.00043 0.00000 0.01280 0.01279 2.62254 R11 2.03017 -0.00003 0.00000 -0.00227 -0.00227 2.02790 R12 2.02927 0.00006 0.00000 0.00213 0.00213 2.03140 R13 2.61113 -0.00037 0.00000 -0.00244 -0.00242 2.60871 R14 2.03405 -0.00001 0.00000 -0.00054 -0.00054 2.03350 R15 2.02998 0.00000 0.00000 0.00007 0.00007 2.03005 R16 2.02928 0.00006 0.00000 0.00144 0.00144 2.03072 A1 1.80491 0.00004 0.00000 0.00008 -0.00032 1.80459 A2 2.08738 0.00008 0.00000 -0.00026 -0.00020 2.08717 A3 2.07422 -0.00002 0.00000 0.00273 0.00276 2.07698 A4 1.76516 -0.00015 0.00000 0.00234 0.00259 1.76775 A5 1.59425 0.00005 0.00000 -0.00498 -0.00494 1.58931 A6 2.00219 -0.00003 0.00000 -0.00126 -0.00128 2.00091 A7 2.12391 0.00010 0.00000 -0.00334 -0.00358 2.12033 A8 2.04899 0.00008 0.00000 0.00639 0.00648 2.05547 A9 2.05097 -0.00017 0.00000 0.00033 0.00039 2.05136 A10 1.80680 -0.00004 0.00000 -0.00234 -0.00297 1.80383 A11 2.08711 0.00001 0.00000 0.00612 0.00619 2.09330 A12 2.07514 -0.00005 0.00000 -0.00974 -0.00968 2.06547 A13 1.76542 0.00000 0.00000 -0.00908 -0.00878 1.75663 A14 1.59237 0.00012 0.00000 0.01012 0.01031 1.60267 A15 2.00130 0.00000 0.00000 0.00429 0.00427 2.00557 A16 1.80366 -0.00006 0.00000 0.00523 0.00459 1.80825 A17 1.59815 -0.00005 0.00000 -0.01706 -0.01683 1.58132 A18 1.76167 0.00011 0.00000 0.01276 0.01304 1.77471 A19 2.07325 0.00004 0.00000 0.00631 0.00634 2.07959 A20 2.08905 -0.00001 0.00000 -0.00591 -0.00584 2.08320 A21 2.00194 -0.00002 0.00000 -0.00109 -0.00107 2.00087 A22 2.12317 0.00001 0.00000 0.00483 0.00450 2.12767 A23 2.05028 -0.00003 0.00000 0.00094 0.00103 2.05130 A24 2.04954 0.00003 0.00000 -0.00160 -0.00148 2.04806 A25 1.80374 -0.00004 0.00000 -0.00479 -0.00514 1.79859 A26 1.59575 -0.00005 0.00000 0.00126 0.00127 1.59702 A27 1.76411 0.00003 0.00000 -0.00336 -0.00311 1.76100 A28 2.07465 0.00002 0.00000 -0.00057 -0.00056 2.07409 A29 2.08717 0.00004 0.00000 0.00562 0.00567 2.09284 A30 2.00241 -0.00004 0.00000 -0.00167 -0.00170 2.00071 D1 1.12827 0.00015 0.00000 -0.01190 -0.01212 1.11615 D2 -1.64099 0.00015 0.00000 -0.02224 -0.02235 -1.66334 D3 3.07143 0.00003 0.00000 -0.00905 -0.00922 3.06221 D4 0.30217 0.00003 0.00000 -0.01940 -0.01945 0.28272 D5 -0.60207 0.00007 0.00000 -0.00693 -0.00697 -0.60904 D6 2.91185 0.00007 0.00000 -0.01727 -0.01719 2.89466 D7 -0.00320 0.00003 0.00000 0.04462 0.04460 0.04140 D8 -2.10024 0.00002 0.00000 0.04565 0.04567 -2.05456 D9 2.16622 0.00007 0.00000 0.04749 0.04751 2.21373 D10 -2.17376 -0.00002 0.00000 0.04389 0.04385 -2.12991 D11 2.01239 -0.00002 0.00000 0.04492 0.04493 2.05731 D12 -0.00434 0.00003 0.00000 0.04676 0.04676 0.04242 D13 2.09314 0.00002 0.00000 0.04604 0.04600 2.13914 D14 -0.00389 0.00002 0.00000 0.04707 0.04707 0.04318 D15 -2.02062 0.00007 0.00000 0.04891 0.04891 -1.97171 D16 -1.12422 -0.00009 0.00000 -0.03882 -0.03869 -1.16291 D17 -3.06891 -0.00006 0.00000 -0.02879 -0.02860 -3.09751 D18 0.60532 0.00001 0.00000 -0.03141 -0.03142 0.57389 D19 1.64464 -0.00004 0.00000 -0.02723 -0.02724 1.61740 D20 -0.30005 -0.00001 0.00000 -0.01721 -0.01715 -0.31720 D21 -2.90901 0.00006 0.00000 -0.01983 -0.01998 -2.92899 D22 -0.00689 0.00003 0.00000 0.06355 0.06359 0.05670 D23 2.08936 0.00004 0.00000 0.06606 0.06608 2.15545 D24 -2.17733 0.00002 0.00000 0.06264 0.06262 -2.11471 D25 2.16425 0.00002 0.00000 0.06550 0.06553 2.22978 D26 -2.02268 0.00003 0.00000 0.06800 0.06802 -1.95466 D27 -0.00619 0.00001 0.00000 0.06458 0.06456 0.05837 D28 -2.10396 0.00005 0.00000 0.07114 0.07117 -2.03279 D29 -0.00771 0.00006 0.00000 0.07365 0.07366 0.06595 D30 2.00878 0.00004 0.00000 0.07022 0.07020 2.07898 D31 1.13528 -0.00007 0.00000 -0.03528 -0.03535 1.09993 D32 -1.63103 -0.00008 0.00000 -0.04739 -0.04735 -1.67838 D33 -0.59863 0.00001 0.00000 -0.02021 -0.02016 -0.61880 D34 2.91824 0.00000 0.00000 -0.03232 -0.03217 2.88607 D35 3.07402 0.00002 0.00000 -0.01852 -0.01869 3.05533 D36 0.30771 0.00000 0.00000 -0.03063 -0.03069 0.27702 D37 -1.13031 0.00007 0.00000 -0.01169 -0.01145 -1.14176 D38 0.60126 0.00000 0.00000 -0.01324 -0.01318 0.58808 D39 -3.07125 0.00005 0.00000 -0.00681 -0.00663 -3.07788 D40 1.63615 0.00008 0.00000 0.00094 0.00105 1.63719 D41 -2.91547 0.00001 0.00000 -0.00062 -0.00069 -2.91616 D42 -0.30479 0.00005 0.00000 0.00581 0.00586 -0.29893 Item Value Threshold Converged? Maximum Force 0.000535 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.115680 0.001800 NO RMS Displacement 0.034396 0.001200 NO Predicted change in Energy=-2.575395D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.165652 -2.392525 -2.463232 2 6 0 -0.176040 -1.920690 -1.622619 3 6 0 0.469383 -2.750721 -0.735992 4 6 0 -1.070385 -3.289599 0.646417 5 6 0 -2.203027 -2.677425 0.128424 6 6 0 -2.714998 -3.016735 -1.107881 7 1 0 -1.700654 -1.704357 -3.091582 8 1 0 -0.148583 -0.864051 -1.424577 9 1 0 -2.478102 -1.718139 0.530994 10 1 0 -2.634561 -4.035114 -1.440236 11 1 0 -3.558788 -2.481764 -1.503627 12 1 0 -1.082551 -3.387909 -2.858228 13 1 0 1.206488 -2.349634 -0.065600 14 1 0 0.623324 -3.774788 -1.016614 15 1 0 -0.901078 -4.330304 0.446794 16 1 0 -0.660479 -2.939131 1.576314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381517 0.000000 3 C 2.405203 1.375365 0.000000 4 C 3.237859 2.796835 2.138301 0.000000 5 C 2.806063 2.783428 2.809690 1.387787 0.000000 6 C 2.151066 2.812930 3.217040 2.420075 1.380469 7 H 1.074536 2.128169 3.369383 4.108877 3.401129 8 H 2.109376 1.075389 2.101322 3.319943 3.149742 9 H 3.338069 3.158886 3.370333 2.112930 1.076084 10 H 2.429468 3.247827 3.432214 2.712298 2.119018 11 H 2.579904 3.431027 4.109472 3.386360 2.130719 12 H 1.074112 2.121609 2.705253 3.506044 3.268079 13 H 3.373059 2.125955 1.074068 2.564109 3.430726 14 H 2.683988 2.108057 1.072921 2.422752 3.240922 15 H 3.506171 3.257973 2.402546 1.073117 2.128013 16 H 4.107542 3.391913 2.580474 1.074970 2.131743 6 7 8 9 10 6 C 0.000000 7 H 2.585788 0.000000 8 H 3.364645 2.427745 0.000000 9 H 2.104372 3.705087 3.159175 0.000000 10 H 1.074256 3.005254 4.029389 3.046079 0.000000 11 H 1.074612 2.564883 3.775281 2.427074 1.808621 12 H 2.422058 1.808550 3.049182 4.027718 2.199615 13 H 4.112107 4.245519 2.426931 3.785619 4.414083 14 H 3.424524 3.740729 3.038859 4.030352 3.295609 15 H 2.726312 4.478283 4.010385 3.052457 2.579337 16 H 3.381120 4.939219 3.684202 2.426369 3.767991 11 12 13 14 15 11 H 0.000000 12 H 2.964420 0.000000 13 H 4.979281 3.757191 0.000000 14 H 4.404447 2.539927 1.809854 0.000000 15 H 3.779505 3.441541 2.937249 2.184940 0.000000 16 H 4.253871 4.477131 2.555181 3.011602 1.808056 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 1.087730 -1.199538 0.155197 2 6 0 1.388351 0.021140 -0.417657 3 6 0 1.059214 1.205077 0.200074 4 6 0 -1.078654 1.206810 0.157112 5 6 0 -1.394765 -0.019770 -0.409921 6 6 0 -1.062827 -1.212832 0.200091 7 1 0 1.292329 -2.104634 -0.386621 8 1 0 1.567730 0.046575 -1.477675 9 1 0 -1.590156 -0.043113 -1.467860 10 1 0 -1.068283 -1.265260 1.273052 11 1 0 -1.270614 -2.143756 -0.294882 12 1 0 1.130541 -1.297923 1.223936 13 1 0 1.268238 2.139630 -0.286281 14 1 0 1.071898 1.240866 1.272323 15 1 0 -1.111317 1.313260 1.224437 16 1 0 -1.284662 2.109033 -0.389801 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5361940 3.7464399 2.3755378 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7120547097 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Friday\boatTS_QST3_altgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000277 -0.001554 -0.004157 Ang= -0.51 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724519. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602623708 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000305541 0.001325647 -0.000474722 2 6 -0.003310417 0.002581133 -0.004828881 3 6 0.002243098 -0.002490771 0.004842909 4 6 -0.002297380 0.002835823 -0.002319040 5 6 0.002301886 -0.002218527 0.001272896 6 6 0.000041941 -0.000263615 0.001021834 7 1 0.000145484 -0.000324241 0.000228555 8 1 -0.000564181 0.000700391 -0.000056281 9 1 0.000746642 0.000405044 -0.000032706 10 1 0.000370080 0.000092105 -0.000358420 11 1 0.000565479 0.000037629 0.000459487 12 1 -0.000146023 -0.000166784 0.000451198 13 1 -0.000113648 -0.000164884 -0.000059411 14 1 0.000816110 -0.001204845 0.000435702 15 1 -0.000663505 -0.000762194 -0.000065965 16 1 -0.000441109 -0.000381910 -0.000517154 ------------------------------------------------------------------- Cartesian Forces: Max 0.004842909 RMS 0.001555334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006262279 RMS 0.000914686 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08334 0.00226 0.01216 0.01762 0.02185 Eigenvalues --- 0.02774 0.04144 0.05112 0.05309 0.06145 Eigenvalues --- 0.06249 0.06807 0.07345 0.07364 0.07641 Eigenvalues --- 0.08297 0.08492 0.08751 0.09069 0.09333 Eigenvalues --- 0.10393 0.10902 0.12494 0.15110 0.16193 Eigenvalues --- 0.16522 0.19187 0.24615 0.32022 0.33708 Eigenvalues --- 0.33721 0.33911 0.34036 0.34598 0.34623 Eigenvalues --- 0.34987 0.35035 0.35112 0.35185 0.36908 Eigenvalues --- 0.82660 0.862961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R5 D42 1 0.58833 -0.54600 0.23898 0.22390 0.13521 D4 D17 D39 A10 D3 1 -0.12847 -0.11375 0.11346 0.11294 -0.10592 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00139 -0.07616 0.00112 -0.08334 2 R2 -0.53807 0.58833 -0.00051 0.00226 3 R3 0.00184 0.00642 0.00005 0.01216 4 R4 0.00143 -0.00313 0.00013 0.01762 5 R5 -0.02505 0.22390 -0.00043 0.02185 6 R6 0.00024 -0.00075 0.00028 0.02774 7 R7 0.58482 -0.54600 -0.00007 0.04144 8 R8 -0.00129 0.00838 -0.00040 0.05112 9 R9 -0.00086 0.00395 0.00028 0.05309 10 R10 -0.00684 0.23898 -0.00010 0.06145 11 R11 -0.00086 0.00727 -0.00016 0.06249 12 R12 -0.00130 0.00691 -0.00082 0.06807 13 R13 0.03342 -0.08632 -0.00034 0.07345 14 R14 0.00023 0.00316 0.00044 0.07364 15 R15 0.00142 -0.00020 0.00031 0.07641 16 R16 0.00183 0.00373 0.00038 0.08297 17 A1 0.08558 -0.08640 0.00001 0.08492 18 A2 -0.04378 0.04421 0.00028 0.08751 19 A3 0.04782 0.04228 -0.00010 0.09069 20 A4 -0.02457 -0.00940 0.00033 0.09333 21 A5 -0.00289 -0.07944 -0.00029 0.10393 22 A6 -0.03406 0.00199 0.00043 0.10902 23 A7 0.05764 -0.02306 -0.00016 0.12494 24 A8 -0.02101 -0.00952 0.00086 0.15110 25 A9 -0.03717 0.03732 -0.00005 0.16193 26 A10 -0.12538 0.11294 0.00003 0.16522 27 A11 0.08686 -0.04497 0.00043 0.19187 28 A12 -0.00430 -0.03943 -0.00007 0.24615 29 A13 0.05371 0.01239 0.00738 0.32022 30 A14 -0.01372 0.03339 -0.00046 0.33708 31 A15 -0.04145 0.00287 -0.00066 0.33721 32 A16 -0.08587 0.09907 -0.00003 0.33911 33 A17 -0.00477 0.05094 0.00282 0.34036 34 A18 0.01499 0.00380 0.00013 0.34598 35 A19 -0.05529 -0.04388 0.00126 0.34623 36 A20 0.12669 -0.02900 -0.00016 0.34987 37 A21 -0.03881 -0.00699 0.00040 0.35035 38 A22 -0.05169 -0.01631 -0.00144 0.35112 39 A23 0.01575 0.03294 -0.00051 0.35185 40 A24 0.03880 -0.01184 0.00009 0.36908 41 A25 0.13658 -0.09076 0.00019 0.82660 42 A26 -0.00322 -0.07581 -0.00129 0.86296 43 A27 -0.04740 -0.01344 0.000001000.00000 44 A28 -0.06404 0.04518 0.000001000.00000 45 A29 -0.01990 0.05364 0.000001000.00000 46 A30 0.03831 -0.00936 0.000001000.00000 47 D1 0.04349 -0.05459 0.000001000.00000 48 D2 0.05347 -0.07714 0.000001000.00000 49 D3 0.05214 -0.10592 0.000001000.00000 50 D4 0.06212 -0.12847 0.000001000.00000 51 D5 -0.01991 0.07772 0.000001000.00000 52 D6 -0.00993 0.05517 0.000001000.00000 53 D7 0.04236 -0.01230 0.000001000.00000 54 D8 0.08736 -0.02287 0.000001000.00000 55 D9 0.05452 0.00545 0.000001000.00000 56 D10 0.06653 -0.02217 0.000001000.00000 57 D11 0.11153 -0.03274 0.000001000.00000 58 D12 0.07869 -0.00441 0.000001000.00000 59 D13 0.10498 -0.00488 0.000001000.00000 60 D14 0.14998 -0.01545 0.000001000.00000 61 D15 0.11713 0.01288 0.000001000.00000 62 D16 0.08086 -0.03977 0.000001000.00000 63 D17 0.06136 -0.11375 0.000001000.00000 64 D18 -0.01036 0.05296 0.000001000.00000 65 D19 0.07404 -0.02652 0.000001000.00000 66 D20 0.05454 -0.10050 0.000001000.00000 67 D21 -0.01718 0.06621 0.000001000.00000 68 D22 -0.07472 0.00192 0.000001000.00000 69 D23 -0.14677 -0.01394 0.000001000.00000 70 D24 -0.18609 -0.00879 0.000001000.00000 71 D25 -0.00585 0.00184 0.000001000.00000 72 D26 -0.07790 -0.01403 0.000001000.00000 73 D27 -0.11722 -0.00888 0.000001000.00000 74 D28 -0.04465 0.01383 0.000001000.00000 75 D29 -0.11670 -0.00204 0.000001000.00000 76 D30 -0.15602 0.00311 0.000001000.00000 77 D31 -0.04226 0.04459 0.000001000.00000 78 D32 -0.05981 0.03165 0.000001000.00000 79 D33 0.03307 -0.06114 0.000001000.00000 80 D34 0.01552 -0.07409 0.000001000.00000 81 D35 -0.02216 0.10497 0.000001000.00000 82 D36 -0.03972 0.09203 0.000001000.00000 83 D37 -0.05468 0.05789 0.000001000.00000 84 D38 0.00204 -0.07144 0.000001000.00000 85 D39 -0.08257 0.11346 0.000001000.00000 86 D40 -0.04166 0.07964 0.000001000.00000 87 D41 0.01507 -0.04968 0.000001000.00000 88 D42 -0.06955 0.13521 0.000001000.00000 RFO step: Lambda0=1.493994279D-05 Lambda=-3.55479162D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02541391 RMS(Int)= 0.00026070 Iteration 2 RMS(Cart)= 0.00033545 RMS(Int)= 0.00008276 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61069 -0.00108 0.00000 -0.00008 -0.00009 2.61060 R2 4.06493 0.00001 0.00000 -0.01703 -0.01702 4.04791 R3 2.03058 -0.00041 0.00000 -0.00117 -0.00117 2.02941 R4 2.02978 -0.00002 0.00000 0.00018 0.00018 2.02995 R5 2.59906 0.00626 0.00000 0.01288 0.01288 2.61194 R6 2.03219 0.00066 0.00000 0.00185 0.00185 2.03404 R7 4.04080 -0.00072 0.00000 0.00395 0.00394 4.04475 R8 2.02969 -0.00018 0.00000 -0.00032 -0.00032 2.02937 R9 2.02753 0.00115 0.00000 0.00264 0.00264 2.03017 R10 2.62254 -0.00412 0.00000 -0.01341 -0.01341 2.60913 R11 2.02790 0.00065 0.00000 0.00203 0.00203 2.02993 R12 2.03140 -0.00074 0.00000 -0.00204 -0.00204 2.02935 R13 2.60871 -0.00092 0.00000 0.00154 0.00155 2.61026 R14 2.03350 0.00016 0.00000 0.00047 0.00047 2.03397 R15 2.03005 0.00005 0.00000 -0.00003 -0.00003 2.03002 R16 2.03072 -0.00059 0.00000 -0.00138 -0.00138 2.02934 A1 1.80459 -0.00072 0.00000 -0.00046 -0.00067 1.80391 A2 2.08717 -0.00011 0.00000 0.00064 0.00067 2.08784 A3 2.07698 0.00034 0.00000 -0.00220 -0.00218 2.07480 A4 1.76775 0.00056 0.00000 -0.00272 -0.00258 1.76517 A5 1.58931 -0.00031 0.00000 0.00402 0.00404 1.59335 A6 2.00091 0.00004 0.00000 0.00120 0.00119 2.00209 A7 2.12033 -0.00012 0.00000 0.00267 0.00255 2.12288 A8 2.05547 -0.00046 0.00000 -0.00514 -0.00510 2.05038 A9 2.05136 0.00046 0.00000 -0.00060 -0.00059 2.05077 A10 1.80383 -0.00113 0.00000 0.00013 -0.00020 1.80363 A11 2.09330 0.00040 0.00000 -0.00367 -0.00363 2.08967 A12 2.06547 0.00028 0.00000 0.00796 0.00799 2.07346 A13 1.75663 0.00034 0.00000 0.00592 0.00606 1.76269 A14 1.60267 0.00034 0.00000 -0.00750 -0.00738 1.59529 A15 2.00557 -0.00044 0.00000 -0.00359 -0.00360 2.00197 A16 1.80825 0.00102 0.00000 -0.00279 -0.00313 1.80512 A17 1.58132 0.00007 0.00000 0.01229 0.01242 1.59375 A18 1.77471 -0.00027 0.00000 -0.00946 -0.00933 1.76538 A19 2.07959 -0.00011 0.00000 -0.00462 -0.00461 2.07498 A20 2.08320 -0.00049 0.00000 0.00371 0.00376 2.08696 A21 2.00087 0.00018 0.00000 0.00101 0.00102 2.00189 A22 2.12767 0.00030 0.00000 -0.00293 -0.00312 2.12454 A23 2.05130 -0.00041 0.00000 -0.00169 -0.00164 2.04967 A24 2.04806 0.00013 0.00000 0.00219 0.00227 2.05033 A25 1.79859 0.00069 0.00000 0.00520 0.00503 1.80362 A26 1.59702 -0.00007 0.00000 -0.00170 -0.00170 1.59532 A27 1.76100 -0.00071 0.00000 0.00197 0.00211 1.76311 A28 2.07409 -0.00014 0.00000 0.00032 0.00032 2.07441 A29 2.09284 -0.00002 0.00000 -0.00446 -0.00443 2.08841 A30 2.00071 0.00019 0.00000 0.00145 0.00143 2.00214 D1 1.11615 -0.00060 0.00000 0.01119 0.01105 1.12720 D2 -1.66334 -0.00033 0.00000 0.02092 0.02085 -1.64249 D3 3.06221 -0.00047 0.00000 0.00778 0.00768 3.06990 D4 0.28272 -0.00020 0.00000 0.01752 0.01749 0.30021 D5 -0.60904 0.00008 0.00000 0.00739 0.00737 -0.60167 D6 2.89466 0.00035 0.00000 0.01713 0.01717 2.91182 D7 0.04140 -0.00037 0.00000 -0.03350 -0.03353 0.00787 D8 -2.05456 -0.00032 0.00000 -0.03421 -0.03420 -2.08876 D9 2.21373 -0.00041 0.00000 -0.03555 -0.03554 2.17819 D10 -2.12991 -0.00019 0.00000 -0.03287 -0.03290 -2.16281 D11 2.05731 -0.00014 0.00000 -0.03358 -0.03358 2.02374 D12 0.04242 -0.00023 0.00000 -0.03492 -0.03491 0.00751 D13 2.13914 -0.00022 0.00000 -0.03471 -0.03474 2.10440 D14 0.04318 -0.00017 0.00000 -0.03542 -0.03542 0.00776 D15 -1.97171 -0.00026 0.00000 -0.03676 -0.03676 -2.00847 D16 -1.16291 0.00020 0.00000 0.02649 0.02655 -1.13636 D17 -3.09751 0.00039 0.00000 0.02075 0.02085 -3.07665 D18 0.57389 0.00003 0.00000 0.02033 0.02032 0.59421 D19 1.61740 -0.00025 0.00000 0.01587 0.01585 1.63325 D20 -0.31720 -0.00006 0.00000 0.01013 0.01016 -0.30704 D21 -2.92899 -0.00042 0.00000 0.00971 0.00962 -2.91937 D22 0.05670 -0.00039 0.00000 -0.04656 -0.04652 0.01018 D23 2.15545 -0.00032 0.00000 -0.04828 -0.04825 2.10720 D24 -2.11471 -0.00015 0.00000 -0.04540 -0.04539 -2.16010 D25 2.22978 -0.00025 0.00000 -0.04807 -0.04806 2.18172 D26 -1.95466 -0.00019 0.00000 -0.04979 -0.04978 -2.00444 D27 0.05837 -0.00002 0.00000 -0.04691 -0.04693 0.01144 D28 -2.03279 -0.00058 0.00000 -0.05269 -0.05267 -2.08546 D29 0.06595 -0.00051 0.00000 -0.05440 -0.05439 0.01156 D30 2.07898 -0.00035 0.00000 -0.05153 -0.05154 2.02744 D31 1.09993 0.00016 0.00000 0.02578 0.02577 1.12570 D32 -1.67838 0.00008 0.00000 0.03291 0.03294 -1.64544 D33 -0.61880 -0.00050 0.00000 0.01434 0.01438 -0.60442 D34 2.88607 -0.00058 0.00000 0.02147 0.02155 2.90763 D35 3.05533 0.00031 0.00000 0.01383 0.01375 3.06909 D36 0.27702 0.00023 0.00000 0.02096 0.02093 0.29795 D37 -1.14176 -0.00071 0.00000 0.00736 0.00751 -1.13425 D38 0.58808 -0.00043 0.00000 0.00855 0.00858 0.59666 D39 -3.07788 -0.00031 0.00000 0.00333 0.00343 -3.07445 D40 1.63719 -0.00074 0.00000 -0.00051 -0.00044 1.63676 D41 -2.91616 -0.00046 0.00000 0.00067 0.00064 -2.91552 D42 -0.29893 -0.00033 0.00000 -0.00454 -0.00452 -0.30344 Item Value Threshold Converged? Maximum Force 0.006262 0.000450 NO RMS Force 0.000915 0.000300 NO Maximum Displacement 0.083507 0.001800 NO RMS Displacement 0.025423 0.001200 NO Predicted change in Energy=-1.774824D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.167564 -2.409413 -2.463983 2 6 0 -0.181452 -1.919304 -1.629815 3 6 0 0.474163 -2.733774 -0.725808 4 6 0 -1.074682 -3.307831 0.635367 5 6 0 -2.194540 -2.676843 0.131307 6 6 0 -2.715422 -3.000556 -1.106371 7 1 0 -1.701990 -1.735665 -3.107214 8 1 0 -0.170984 -0.859427 -1.442416 9 1 0 -2.447258 -1.713708 0.539959 10 1 0 -2.657891 -4.019152 -1.442743 11 1 0 -3.550160 -2.446520 -1.492992 12 1 0 -1.079227 -3.412434 -2.838231 13 1 0 1.193260 -2.309234 -0.050589 14 1 0 0.657498 -3.758632 -0.990791 15 1 0 -0.919897 -4.347072 0.411971 16 1 0 -0.659555 -2.983321 1.571101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381470 0.000000 3 C 2.412826 1.382179 0.000000 4 C 3.228274 2.803019 2.140388 0.000000 5 C 2.803877 2.779917 2.803545 1.380690 0.000000 6 C 2.142060 2.804301 3.223267 2.412488 1.381287 7 H 1.073915 2.128020 3.376826 4.107571 3.408290 8 H 2.106947 1.076368 2.107823 3.335946 3.142353 9 H 3.338455 3.143893 3.343262 2.105777 1.076332 10 H 2.419766 3.252247 3.460630 2.707595 2.119934 11 H 2.573123 3.412459 4.106856 3.376353 2.128168 12 H 1.074205 2.120309 2.708492 3.475175 3.256251 13 H 3.377572 2.129749 1.073897 2.571243 3.412537 14 H 2.705834 2.120216 1.074319 2.418276 3.250153 15 H 3.476632 3.257031 2.416749 1.074191 2.119706 16 H 4.107230 3.406842 2.573593 1.073888 2.126761 6 7 8 9 10 6 C 0.000000 7 H 2.574950 0.000000 8 H 3.342383 2.425556 0.000000 9 H 2.106725 3.722604 3.137041 0.000000 10 H 1.074242 2.983040 4.021016 3.048039 0.000000 11 H 1.073880 2.554753 3.733665 2.426168 1.808823 12 H 2.417874 1.808795 3.048122 4.021112 2.192641 13 H 4.107359 4.249048 2.429050 3.735876 4.437711 14 H 3.458992 3.760163 3.048891 4.020500 3.356179 15 H 2.709683 4.451492 4.020360 3.046936 2.562835 16 H 3.375758 4.952771 3.718993 2.423025 3.761589 11 12 13 14 15 11 H 0.000000 12 H 2.974587 0.000000 13 H 4.959779 3.761940 0.000000 14 H 4.436015 2.559121 1.808805 0.000000 15 H 3.762880 3.385667 2.971898 2.191387 0.000000 16 H 4.246459 4.449996 2.552880 2.983123 1.808640 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 1.080050 -1.200161 0.174211 2 6 0 1.389938 0.010411 -0.414809 3 6 0 1.061391 1.212576 0.182916 4 6 0 -1.078940 1.199946 0.173888 5 6 0 -1.389902 -0.010299 -0.413407 6 6 0 -1.061959 -1.212467 0.182581 7 1 0 1.290692 -2.114262 -0.348611 8 1 0 1.567053 0.015251 -1.476494 9 1 0 -1.569843 -0.014904 -1.474581 10 1 0 -1.083709 -1.282746 1.254300 11 1 0 -1.263937 -2.133174 -0.331932 12 1 0 1.108908 -1.278465 1.245170 13 1 0 1.262933 2.134651 -0.329349 14 1 0 1.082782 1.280505 1.254871 15 1 0 -1.108581 1.279950 1.244685 16 1 0 -1.289770 2.113167 -0.350338 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5352256 3.7560918 2.3793398 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8071830967 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Friday\boatTS_QST3_altgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000285 0.000943 0.000740 Ang= 0.14 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602797104 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120866 0.000074454 0.000211401 2 6 0.000288321 -0.000566967 0.000190387 3 6 -0.000539622 0.000343960 -0.000213275 4 6 0.000785159 -0.000388071 0.000159806 5 6 -0.000824217 0.000292580 -0.000325520 6 6 -0.000049127 0.000114178 0.000186241 7 1 -0.000031910 -0.000029964 -0.000018094 8 1 0.000050567 -0.000048148 0.000042962 9 1 0.000019894 0.000104651 -0.000140596 10 1 0.000006544 0.000011847 -0.000030622 11 1 -0.000014022 0.000006759 -0.000032973 12 1 -0.000005546 0.000009593 0.000003757 13 1 -0.000032888 0.000091071 -0.000033442 14 1 0.000125568 0.000099936 -0.000048098 15 1 0.000043192 -0.000020513 -0.000019092 16 1 0.000057222 -0.000095367 0.000067157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824217 RMS 0.000240445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000924540 RMS 0.000137653 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08318 0.00076 0.01314 0.01945 0.02050 Eigenvalues --- 0.02784 0.04137 0.05125 0.05307 0.06090 Eigenvalues --- 0.06232 0.06789 0.07346 0.07366 0.07623 Eigenvalues --- 0.08294 0.08498 0.08756 0.09072 0.09308 Eigenvalues --- 0.10413 0.10890 0.12479 0.15056 0.16047 Eigenvalues --- 0.16487 0.19175 0.24686 0.32723 0.33709 Eigenvalues --- 0.33726 0.33911 0.34158 0.34598 0.34642 Eigenvalues --- 0.34987 0.35039 0.35135 0.35190 0.36810 Eigenvalues --- 0.82628 0.859461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R10 D42 1 0.58728 -0.53664 0.23725 0.22647 0.14819 D17 D20 D39 D4 D35 1 -0.12376 -0.11967 0.11363 -0.11054 0.10467 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01963 -0.07989 0.00015 -0.08318 2 R2 -0.60745 0.58728 -0.00021 0.00076 3 R3 0.00172 0.00639 0.00003 0.01314 4 R4 0.00126 -0.00288 -0.00014 0.01945 5 R5 -0.02159 0.23725 0.00002 0.02050 6 R6 0.00000 -0.00031 -0.00001 0.02784 7 R7 0.60701 -0.53664 0.00002 0.04137 8 R8 -0.00172 0.00850 -0.00007 0.05125 9 R9 -0.00127 0.00493 0.00000 0.05307 10 R10 -0.01974 0.22647 -0.00006 0.06090 11 R11 -0.00127 0.00687 0.00001 0.06232 12 R12 -0.00172 0.00644 0.00012 0.06789 13 R13 0.02169 -0.08715 0.00003 0.07346 14 R14 0.00000 0.00255 -0.00002 0.07366 15 R15 0.00126 -0.00001 0.00001 0.07623 16 R16 0.00172 0.00358 -0.00007 0.08294 17 A1 0.11283 -0.09397 0.00000 0.08498 18 A2 -0.04436 0.05071 -0.00003 0.08756 19 A3 -0.04002 0.04045 0.00004 0.09072 20 A4 -0.04549 -0.01482 0.00000 0.09308 21 A5 0.01772 -0.07664 -0.00005 0.10413 22 A6 0.04127 0.00256 -0.00005 0.10890 23 A7 0.00103 -0.02825 0.00006 0.12479 24 A8 0.00476 -0.00678 -0.00015 0.15056 25 A9 -0.00598 0.03666 0.00005 0.16047 26 A10 -0.12244 0.10290 -0.00008 0.16487 27 A11 -0.02430 -0.04028 0.00010 0.19175 28 A12 0.11361 -0.03995 0.00001 0.24686 29 A13 0.05023 0.01316 -0.00107 0.32723 30 A14 -0.01191 0.03503 0.00002 0.33709 31 A15 -0.04240 0.00274 0.00013 0.33726 32 A16 -0.11291 0.10276 0.00007 0.33911 33 A17 -0.01756 0.04746 -0.00041 0.34158 34 A18 0.04533 0.00674 0.00004 0.34598 35 A19 0.04018 -0.04613 -0.00021 0.34642 36 A20 0.04436 -0.02954 0.00000 0.34987 37 A21 -0.04120 -0.00575 -0.00006 0.35039 38 A22 -0.00104 -0.01244 0.00006 0.35135 39 A23 -0.00477 0.02822 0.00006 0.35190 40 A24 0.00598 -0.00638 0.00028 0.36810 41 A25 0.12249 -0.08534 0.00005 0.82628 42 A26 0.01176 -0.08367 -0.00019 0.85946 43 A27 -0.05008 -0.01158 0.000001000.00000 44 A28 -0.11337 0.04591 0.000001000.00000 45 A29 0.02397 0.05396 0.000001000.00000 46 A30 0.04244 -0.00946 0.000001000.00000 47 D1 0.06858 -0.03728 0.000001000.00000 48 D2 0.07039 -0.05019 0.000001000.00000 49 D3 0.07010 -0.09763 0.000001000.00000 50 D4 0.07191 -0.11054 0.000001000.00000 51 D5 -0.00662 0.09654 0.000001000.00000 52 D6 -0.00481 0.08363 0.000001000.00000 53 D7 -0.00229 -0.02109 0.000001000.00000 54 D8 0.09202 -0.03059 0.000001000.00000 55 D9 0.05182 -0.00046 0.000001000.00000 56 D10 0.02063 -0.03310 0.000001000.00000 57 D11 0.11493 -0.04260 0.000001000.00000 58 D12 0.07473 -0.01247 0.000001000.00000 59 D13 -0.02036 -0.01643 0.000001000.00000 60 D14 0.07394 -0.02593 0.000001000.00000 61 D15 0.03374 0.00421 0.000001000.00000 62 D16 0.05036 -0.05404 0.000001000.00000 63 D17 0.08555 -0.12376 0.000001000.00000 64 D18 0.00071 0.03566 0.000001000.00000 65 D19 0.05072 -0.04995 0.000001000.00000 66 D20 0.08592 -0.11967 0.000001000.00000 67 D21 0.00108 0.03975 0.000001000.00000 68 D22 0.00229 0.00454 0.000001000.00000 69 D23 0.02039 -0.01279 0.000001000.00000 70 D24 -0.02051 -0.00700 0.000001000.00000 71 D25 -0.05210 0.00664 0.000001000.00000 72 D26 -0.03400 -0.01069 0.000001000.00000 73 D27 -0.07490 -0.00490 0.000001000.00000 74 D28 -0.09227 0.01898 0.000001000.00000 75 D29 -0.07418 0.00166 0.000001000.00000 76 D30 -0.11507 0.00744 0.000001000.00000 77 D31 -0.06846 0.03821 0.000001000.00000 78 D32 -0.07019 0.01064 0.000001000.00000 79 D33 0.00658 -0.06434 0.000001000.00000 80 D34 0.00485 -0.09191 0.000001000.00000 81 D35 -0.07014 0.10467 0.000001000.00000 82 D36 -0.07187 0.07710 0.000001000.00000 83 D37 -0.05024 0.06488 0.000001000.00000 84 D38 -0.00053 -0.07032 0.000001000.00000 85 D39 -0.08531 0.11363 0.000001000.00000 86 D40 -0.05068 0.09945 0.000001000.00000 87 D41 -0.00096 -0.03576 0.000001000.00000 88 D42 -0.08574 0.14819 0.000001000.00000 RFO step: Lambda0=2.640580146D-07 Lambda=-5.89294310D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03268678 RMS(Int)= 0.00042390 Iteration 2 RMS(Cart)= 0.00056800 RMS(Int)= 0.00013787 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00013787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61060 -0.00013 0.00000 -0.00119 -0.00120 2.60940 R2 4.04791 0.00000 0.00000 -0.01670 -0.01666 4.03125 R3 2.02941 0.00001 0.00000 0.00002 0.00002 2.02942 R4 2.02995 -0.00001 0.00000 0.00028 0.00028 2.03024 R5 2.61194 -0.00067 0.00000 -0.00795 -0.00795 2.60399 R6 2.03404 -0.00004 0.00000 -0.00022 -0.00022 2.03382 R7 4.04475 -0.00011 0.00000 -0.00531 -0.00535 4.03940 R8 2.02937 -0.00001 0.00000 0.00028 0.00028 2.02965 R9 2.03017 -0.00006 0.00000 -0.00075 -0.00075 2.02942 R10 2.60913 0.00092 0.00000 0.01097 0.01094 2.62007 R11 2.02993 0.00003 0.00000 0.00084 0.00084 2.03077 R12 2.02935 0.00005 0.00000 0.00052 0.00052 2.02987 R13 2.61026 -0.00019 0.00000 0.00142 0.00145 2.61170 R14 2.03397 0.00004 0.00000 0.00045 0.00045 2.03443 R15 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03002 R16 2.02934 0.00003 0.00000 0.00042 0.00042 2.02976 A1 1.80391 0.00010 0.00000 0.00130 0.00083 1.80474 A2 2.08784 0.00004 0.00000 0.00369 0.00378 2.09162 A3 2.07480 -0.00004 0.00000 -0.00421 -0.00420 2.07060 A4 1.76517 -0.00011 0.00000 -0.00605 -0.00585 1.75932 A5 1.59335 0.00002 0.00000 0.00858 0.00873 1.60208 A6 2.00209 -0.00001 0.00000 -0.00154 -0.00156 2.00053 A7 2.12288 0.00013 0.00000 0.00235 0.00213 2.12500 A8 2.05038 -0.00002 0.00000 -0.00140 -0.00135 2.04903 A9 2.05077 -0.00010 0.00000 -0.00331 -0.00321 2.04756 A10 1.80363 0.00014 0.00000 0.00402 0.00355 1.80718 A11 2.08967 -0.00006 0.00000 -0.00735 -0.00733 2.08234 A12 2.07346 -0.00003 0.00000 0.00355 0.00360 2.07706 A13 1.76269 0.00000 0.00000 0.00865 0.00896 1.77165 A14 1.59529 0.00001 0.00000 -0.00192 -0.00187 1.59342 A15 2.00197 0.00002 0.00000 -0.00151 -0.00155 2.00042 A16 1.80512 -0.00016 0.00000 -0.00434 -0.00484 1.80027 A17 1.59375 0.00007 0.00000 0.00937 0.00948 1.60323 A18 1.76538 0.00003 0.00000 -0.00995 -0.00968 1.75570 A19 2.07498 0.00004 0.00000 -0.00123 -0.00121 2.07376 A20 2.08696 0.00005 0.00000 0.00494 0.00500 2.09196 A21 2.00189 -0.00005 0.00000 -0.00113 -0.00115 2.00074 A22 2.12454 -0.00001 0.00000 -0.00240 -0.00269 2.12185 A23 2.04967 0.00006 0.00000 0.00230 0.00241 2.05207 A24 2.05033 -0.00008 0.00000 -0.00242 -0.00232 2.04801 A25 1.80362 -0.00011 0.00000 0.00304 0.00262 1.80624 A26 1.59532 -0.00003 0.00000 -0.00421 -0.00410 1.59122 A27 1.76311 0.00008 0.00000 0.00893 0.00914 1.77225 A28 2.07441 0.00005 0.00000 0.00125 0.00128 2.07569 A29 2.08841 0.00000 0.00000 -0.00358 -0.00355 2.08486 A30 2.00214 -0.00002 0.00000 -0.00169 -0.00171 2.00043 D1 1.12720 0.00009 0.00000 0.02341 0.02331 1.15050 D2 -1.64249 0.00010 0.00000 0.03126 0.03128 -1.61121 D3 3.06990 0.00004 0.00000 0.01855 0.01841 3.08830 D4 0.30021 0.00004 0.00000 0.02640 0.02637 0.32658 D5 -0.60167 0.00002 0.00000 0.01382 0.01383 -0.58784 D6 2.91182 0.00002 0.00000 0.02167 0.02180 2.93362 D7 0.00787 0.00005 0.00000 -0.04931 -0.04931 -0.04144 D8 -2.08876 0.00002 0.00000 -0.04990 -0.04989 -2.13865 D9 2.17819 0.00004 0.00000 -0.04828 -0.04828 2.12992 D10 -2.16281 0.00001 0.00000 -0.05134 -0.05134 -2.21415 D11 2.02374 -0.00001 0.00000 -0.05193 -0.05192 1.97182 D12 0.00751 0.00000 0.00000 -0.05032 -0.05031 -0.04280 D13 2.10440 0.00003 0.00000 -0.05101 -0.05101 2.05338 D14 0.00776 0.00000 0.00000 -0.05160 -0.05159 -0.04383 D15 -2.00847 0.00002 0.00000 -0.04999 -0.04998 -2.05845 D16 -1.13636 0.00004 0.00000 0.02893 0.02915 -1.10721 D17 -3.07665 -0.00002 0.00000 0.01881 0.01901 -3.05764 D18 0.59421 0.00013 0.00000 0.03020 0.03024 0.62445 D19 1.63325 0.00006 0.00000 0.02146 0.02156 1.65481 D20 -0.30704 -0.00001 0.00000 0.01134 0.01143 -0.29562 D21 -2.91937 0.00014 0.00000 0.02274 0.02265 -2.89671 D22 0.01018 -0.00004 0.00000 -0.05457 -0.05452 -0.04434 D23 2.10720 0.00000 0.00000 -0.05386 -0.05386 2.05334 D24 -2.16010 -0.00004 0.00000 -0.05406 -0.05408 -2.21418 D25 2.18172 -0.00006 0.00000 -0.05743 -0.05737 2.12435 D26 -2.00444 -0.00002 0.00000 -0.05672 -0.05671 -2.06115 D27 0.01144 -0.00006 0.00000 -0.05692 -0.05693 -0.04549 D28 -2.08546 -0.00003 0.00000 -0.05838 -0.05832 -2.14378 D29 0.01156 0.00001 0.00000 -0.05767 -0.05766 -0.04610 D30 2.02744 -0.00003 0.00000 -0.05787 -0.05787 1.96957 D31 1.12570 0.00003 0.00000 0.02447 0.02429 1.14999 D32 -1.64544 0.00012 0.00000 0.03260 0.03255 -1.61289 D33 -0.60442 0.00002 0.00000 0.01632 0.01631 -0.58811 D34 2.90763 0.00011 0.00000 0.02446 0.02457 2.93220 D35 3.06909 -0.00004 0.00000 0.01138 0.01121 3.08030 D36 0.29795 0.00006 0.00000 0.01952 0.01946 0.31741 D37 -1.13425 0.00011 0.00000 0.02553 0.02565 -1.10860 D38 0.59666 0.00002 0.00000 0.02276 0.02276 0.61942 D39 -3.07445 0.00009 0.00000 0.01397 0.01412 -3.06033 D40 1.63676 0.00005 0.00000 0.01835 0.01837 1.65512 D41 -2.91552 -0.00004 0.00000 0.01557 0.01548 -2.90005 D42 -0.30344 0.00002 0.00000 0.00679 0.00684 -0.29661 Item Value Threshold Converged? Maximum Force 0.000925 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.103502 0.001800 NO RMS Displacement 0.032684 0.001200 NO Predicted change in Energy=-3.095904D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.165168 -2.435549 -2.459141 2 6 0 -0.186134 -1.922468 -1.631526 3 6 0 0.475577 -2.711036 -0.715496 4 6 0 -1.072415 -3.331529 0.621613 5 6 0 -2.192184 -2.675315 0.133941 6 6 0 -2.723718 -2.974981 -1.106119 7 1 0 -1.695611 -1.783449 -3.127503 8 1 0 -0.192534 -0.860678 -1.455825 9 1 0 -2.427056 -1.711815 0.552879 10 1 0 -2.699753 -3.992539 -1.449617 11 1 0 -3.545556 -2.394904 -1.482664 12 1 0 -1.068590 -3.448244 -2.804628 13 1 0 1.174367 -2.256613 -0.038176 14 1 0 0.697764 -3.730394 -0.970147 15 1 0 -0.926001 -4.365278 0.367115 16 1 0 -0.648692 -3.038091 1.564046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380836 0.000000 3 C 2.410029 1.377974 0.000000 4 C 3.209740 2.801354 2.137558 0.000000 5 C 2.799344 2.776309 2.799959 1.386479 0.000000 6 C 2.133245 2.796993 3.233843 2.416399 1.382055 7 H 1.073923 2.129740 3.375241 4.103754 3.417459 8 H 2.105441 1.076249 2.101972 3.345900 3.133507 9 H 3.344909 3.136516 3.321520 2.112641 1.076572 10 H 2.407967 3.261375 3.501986 2.715724 2.121405 11 H 2.573209 3.395743 4.105849 3.379597 2.126889 12 H 1.074355 2.117283 2.700445 3.428231 3.239610 13 H 3.371426 2.121646 1.074043 2.576586 3.396852 14 H 2.713714 2.118324 1.073921 2.413779 3.268639 15 H 3.430565 3.241804 2.423424 1.074636 2.124515 16 H 4.100712 3.416176 2.562666 1.074162 2.135222 6 7 8 9 10 6 C 0.000000 7 H 2.561786 0.000000 8 H 3.316545 2.430073 0.000000 9 H 2.106150 3.753046 3.122886 0.000000 10 H 1.074239 2.950200 4.011826 3.047303 0.000000 11 H 1.074102 2.549837 3.687455 2.420968 1.808014 12 H 2.418338 1.808023 3.046678 4.016649 2.189293 13 H 4.105072 4.243182 2.413873 3.690041 4.473746 14 H 3.506519 3.764708 3.043647 4.019798 3.441182 15 H 2.708344 4.412538 4.017873 3.054266 2.566251 16 H 3.382231 4.967977 3.750844 2.438041 3.768286 11 12 13 14 15 11 H 0.000000 12 H 2.998745 0.000000 13 H 4.937949 3.755542 0.000000 14 H 4.477943 2.562213 1.807691 0.000000 15 H 3.763791 3.304730 3.003710 2.197262 0.000000 16 H 4.252993 4.407930 2.549778 2.952009 1.808581 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 1.019131 -1.237174 0.198372 2 6 0 1.386162 -0.054575 -0.412736 3 6 0 1.115003 1.170586 0.156707 4 6 0 -1.020964 1.240817 0.199871 5 6 0 -1.388042 0.053498 -0.414826 6 6 0 -1.112793 -1.173484 0.158610 7 1 0 1.201775 -2.173083 -0.295619 8 1 0 1.557735 -0.078395 -1.474954 9 1 0 -1.561376 0.075112 -1.477132 10 1 0 -1.157538 -1.269202 1.227640 11 1 0 -1.344647 -2.072682 -0.381186 12 1 0 1.031239 -1.287600 1.271475 13 1 0 1.347899 2.066580 -0.387832 14 1 0 1.164195 1.270736 1.224816 15 1 0 -1.032417 1.293593 1.273149 16 1 0 -1.197846 2.176930 -0.296347 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5335743 3.7696311 2.3847908 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.9344029690 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Friday\boatTS_QST3_altgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999763 0.000290 -0.000127 0.021775 Ang= 2.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602680658 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000240698 -0.000051905 -0.001035054 2 6 -0.001569236 0.002446703 -0.001641084 3 6 0.002239182 -0.001921507 0.001731012 4 6 -0.003780826 0.002906385 -0.001299468 5 6 0.003639667 -0.002603581 0.001880357 6 6 0.000275453 -0.000558891 0.000071436 7 1 -0.000008802 0.000214539 0.000219609 8 1 -0.000010190 0.000278281 -0.000363107 9 1 0.000383088 -0.000344067 0.000397083 10 1 0.000025012 -0.000017743 0.000111781 11 1 0.000068675 -0.000052807 -0.000092018 12 1 -0.000022497 -0.000028509 -0.000210821 13 1 0.000047958 -0.000366532 0.000295432 14 1 -0.000274750 -0.000396372 0.000109857 15 1 -0.000276655 0.000272806 -0.000064492 16 1 -0.000495382 0.000223200 -0.000110523 ------------------------------------------------------------------- Cartesian Forces: Max 0.003780826 RMS 0.001242432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005279777 RMS 0.000751065 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.08406 0.00156 0.01268 0.01854 0.02056 Eigenvalues --- 0.02773 0.04153 0.05146 0.05319 0.06097 Eigenvalues --- 0.06211 0.06778 0.07351 0.07371 0.07612 Eigenvalues --- 0.08291 0.08513 0.08746 0.09071 0.09318 Eigenvalues --- 0.10427 0.10883 0.12485 0.15042 0.16046 Eigenvalues --- 0.16458 0.19199 0.24704 0.33184 0.33709 Eigenvalues --- 0.33737 0.33915 0.34256 0.34599 0.34677 Eigenvalues --- 0.34987 0.35041 0.35149 0.35195 0.36937 Eigenvalues --- 0.82596 0.859501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R10 D42 1 0.58833 -0.53600 0.23488 0.22868 0.14732 D17 D20 D4 D39 D35 1 -0.12351 -0.11822 -0.11391 0.11297 0.10502 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02841 -0.08080 -0.00038 -0.08406 2 R2 -0.59028 0.58833 0.00030 0.00156 3 R3 0.00165 0.00616 0.00038 0.01268 4 R4 0.00122 -0.00298 0.00050 0.01854 5 R5 -0.00814 0.23488 0.00004 0.02056 6 R6 0.00000 -0.00026 0.00008 0.02773 7 R7 0.59046 -0.53600 -0.00017 0.04153 8 R8 -0.00165 0.00835 0.00024 0.05146 9 R9 -0.00122 0.00508 0.00014 0.05319 10 R10 -0.02832 0.22868 0.00044 0.06097 11 R11 -0.00122 0.00727 0.00003 0.06211 12 R12 -0.00165 0.00639 -0.00037 0.06778 13 R13 0.00803 -0.08812 -0.00034 0.07351 14 R14 0.00000 0.00274 -0.00023 0.07371 15 R15 0.00122 0.00001 0.00014 0.07612 16 R16 0.00165 0.00333 0.00036 0.08291 17 A1 0.13056 -0.09479 -0.00014 0.08513 18 A2 -0.03088 0.05177 0.00013 0.08746 19 A3 -0.05662 0.04074 -0.00031 0.09071 20 A4 -0.05190 -0.01485 0.00012 0.09318 21 A5 0.00859 -0.07750 0.00042 0.10427 22 A6 0.04154 0.00275 0.00007 0.10883 23 A7 -0.03822 -0.02900 -0.00030 0.12485 24 A8 0.02863 -0.00620 0.00077 0.15042 25 A9 0.01097 0.03723 0.00000 0.16046 26 A10 -0.09772 0.10201 0.00048 0.16458 27 A11 0.05246 -0.04043 -0.00065 0.19199 28 A12 -0.04835 -0.04118 0.00032 0.24704 29 A13 0.03326 0.01318 0.00528 0.33184 30 A14 0.00100 0.03652 -0.00010 0.33709 31 A15 0.02899 0.00216 -0.00100 0.33737 32 A16 -0.13035 0.10287 -0.00056 0.33915 33 A17 -0.00835 0.04676 0.00297 0.34256 34 A18 0.05192 0.00736 -0.00025 0.34599 35 A19 0.05654 -0.04489 0.00198 0.34677 36 A20 0.03031 -0.02985 0.00010 0.34987 37 A21 -0.04171 -0.00578 0.00045 0.35041 38 A22 0.03807 -0.00997 -0.00018 0.35149 39 A23 -0.02852 0.02733 -0.00034 0.35195 40 A24 -0.01095 -0.00776 -0.00197 0.36937 41 A25 0.09775 -0.08564 -0.00010 0.82596 42 A26 -0.00082 -0.08398 0.00045 0.85950 43 A27 -0.03339 -0.01319 0.000001000.00000 44 A28 0.04843 0.04738 0.000001000.00000 45 A29 -0.05231 0.05438 0.000001000.00000 46 A30 -0.02907 -0.00874 0.000001000.00000 47 D1 0.06532 -0.03884 0.000001000.00000 48 D2 0.05820 -0.05310 0.000001000.00000 49 D3 0.07810 -0.09966 0.000001000.00000 50 D4 0.07099 -0.11391 0.000001000.00000 51 D5 -0.00352 0.09589 0.000001000.00000 52 D6 -0.01064 0.08163 0.000001000.00000 53 D7 -0.04187 -0.01299 0.000001000.00000 54 D8 -0.10800 -0.02406 0.000001000.00000 55 D9 -0.07394 0.00630 0.000001000.00000 56 D10 -0.03765 -0.02631 0.000001000.00000 57 D11 -0.10378 -0.03739 0.000001000.00000 58 D12 -0.06972 -0.00702 0.000001000.00000 59 D13 -0.07569 -0.00973 0.000001000.00000 60 D14 -0.14181 -0.02080 0.000001000.00000 61 D15 -0.10775 0.00956 0.000001000.00000 62 D16 0.05056 -0.05519 0.000001000.00000 63 D17 0.05227 -0.12351 0.000001000.00000 64 D18 -0.02310 0.03585 0.000001000.00000 65 D19 0.06133 -0.04990 0.000001000.00000 66 D20 0.06304 -0.11822 0.000001000.00000 67 D21 -0.01233 0.04114 0.000001000.00000 68 D22 0.04151 0.00541 0.000001000.00000 69 D23 0.07538 -0.00998 0.000001000.00000 70 D24 0.03726 -0.00457 0.000001000.00000 71 D25 0.07382 0.00817 0.000001000.00000 72 D26 0.10768 -0.00722 0.000001000.00000 73 D27 0.06956 -0.00181 0.000001000.00000 74 D28 0.10791 0.02062 0.000001000.00000 75 D29 0.14177 0.00524 0.000001000.00000 76 D30 0.10365 0.01065 0.000001000.00000 77 D31 -0.06547 0.03764 0.000001000.00000 78 D32 -0.05840 0.01047 0.000001000.00000 79 D33 0.00367 -0.06457 0.000001000.00000 80 D34 0.01075 -0.09173 0.000001000.00000 81 D35 -0.07821 0.10502 0.000001000.00000 82 D36 -0.07113 0.07786 0.000001000.00000 83 D37 -0.05054 0.06255 0.000001000.00000 84 D38 0.02292 -0.07286 0.000001000.00000 85 D39 -0.05243 0.11297 0.000001000.00000 86 D40 -0.06126 0.09690 0.000001000.00000 87 D41 0.01219 -0.03850 0.000001000.00000 88 D42 -0.06316 0.14732 0.000001000.00000 RFO step: Lambda0=1.722726433D-06 Lambda=-2.36984593D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02279692 RMS(Int)= 0.00020570 Iteration 2 RMS(Cart)= 0.00027713 RMS(Int)= 0.00006796 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60940 0.00040 0.00000 0.00096 0.00095 2.61035 R2 4.03125 0.00035 0.00000 0.01422 0.01425 4.04549 R3 2.02942 0.00000 0.00000 0.00002 0.00002 2.02944 R4 2.03024 0.00009 0.00000 -0.00017 -0.00017 2.03007 R5 2.60399 0.00358 0.00000 0.00752 0.00752 2.61152 R6 2.03382 0.00022 0.00000 0.00025 0.00025 2.03407 R7 4.03940 0.00036 0.00000 0.00586 0.00584 4.04524 R8 2.02965 0.00006 0.00000 -0.00014 -0.00014 2.02951 R9 2.02942 0.00029 0.00000 0.00059 0.00059 2.03000 R10 2.62007 -0.00528 0.00000 -0.01079 -0.01080 2.60927 R11 2.03077 -0.00028 0.00000 -0.00083 -0.00083 2.02994 R12 2.02987 -0.00023 0.00000 -0.00048 -0.00048 2.02939 R13 2.61170 0.00046 0.00000 -0.00114 -0.00113 2.61058 R14 2.03443 -0.00024 0.00000 -0.00047 -0.00047 2.03396 R15 2.03002 -0.00002 0.00000 -0.00005 -0.00005 2.02996 R16 2.02976 -0.00005 0.00000 -0.00028 -0.00028 2.02948 A1 1.80474 -0.00061 0.00000 -0.00076 -0.00099 1.80375 A2 2.09162 -0.00018 0.00000 -0.00298 -0.00294 2.08868 A3 2.07060 0.00028 0.00000 0.00336 0.00336 2.07396 A4 1.75932 0.00061 0.00000 0.00411 0.00421 1.76353 A5 1.60208 -0.00015 0.00000 -0.00682 -0.00673 1.59535 A6 2.00053 0.00000 0.00000 0.00148 0.00147 2.00200 A7 2.12500 -0.00054 0.00000 -0.00106 -0.00117 2.12383 A8 2.04903 0.00011 0.00000 0.00091 0.00093 2.04996 A9 2.04756 0.00036 0.00000 0.00234 0.00239 2.04996 A10 1.80718 -0.00070 0.00000 -0.00232 -0.00254 1.80465 A11 2.08234 0.00034 0.00000 0.00535 0.00536 2.08770 A12 2.07706 0.00012 0.00000 -0.00197 -0.00195 2.07511 A13 1.77165 -0.00006 0.00000 -0.00692 -0.00677 1.76488 A14 1.59342 0.00015 0.00000 0.00040 0.00042 1.59384 A15 2.00042 -0.00014 0.00000 0.00105 0.00102 2.00144 A16 1.80027 0.00100 0.00000 0.00368 0.00344 1.80371 A17 1.60323 -0.00046 0.00000 -0.00692 -0.00687 1.59636 A18 1.75570 0.00000 0.00000 0.00717 0.00730 1.76300 A19 2.07376 -0.00028 0.00000 -0.00024 -0.00023 2.07353 A20 2.09196 -0.00031 0.00000 -0.00301 -0.00298 2.08898 A21 2.00074 0.00030 0.00000 0.00116 0.00116 2.00190 A22 2.12185 0.00017 0.00000 0.00224 0.00209 2.12394 A23 2.05207 -0.00054 0.00000 -0.00255 -0.00249 2.04958 A24 2.04801 0.00042 0.00000 0.00225 0.00230 2.05031 A25 1.80624 0.00068 0.00000 -0.00154 -0.00175 1.80449 A26 1.59122 0.00007 0.00000 0.00298 0.00304 1.59425 A27 1.77225 -0.00058 0.00000 -0.00774 -0.00764 1.76461 A28 2.07569 -0.00023 0.00000 -0.00084 -0.00082 2.07486 A29 2.08486 0.00007 0.00000 0.00261 0.00262 2.08748 A30 2.00043 0.00005 0.00000 0.00152 0.00150 2.00193 D1 1.15050 -0.00070 0.00000 -0.01731 -0.01735 1.13316 D2 -1.61121 -0.00060 0.00000 -0.02434 -0.02432 -1.63553 D3 3.08830 -0.00046 0.00000 -0.01414 -0.01421 3.07410 D4 0.32658 -0.00036 0.00000 -0.02116 -0.02117 0.30541 D5 -0.58784 -0.00025 0.00000 -0.00989 -0.00987 -0.59772 D6 2.93362 -0.00015 0.00000 -0.01691 -0.01684 2.91678 D7 -0.04144 -0.00023 0.00000 0.03489 0.03489 -0.00655 D8 -2.13865 -0.00013 0.00000 0.03515 0.03515 -2.10350 D9 2.12992 -0.00012 0.00000 0.03382 0.03382 2.16373 D10 -2.21415 -0.00005 0.00000 0.03675 0.03675 -2.17740 D11 1.97182 0.00006 0.00000 0.03701 0.03702 2.00883 D12 -0.04280 0.00006 0.00000 0.03567 0.03568 -0.00712 D13 2.05338 -0.00009 0.00000 0.03626 0.03626 2.08964 D14 -0.04383 0.00001 0.00000 0.03652 0.03653 -0.00731 D15 -2.05845 0.00002 0.00000 0.03518 0.03519 -2.02326 D16 -1.10721 -0.00015 0.00000 -0.01994 -0.01982 -1.12703 D17 -3.05764 0.00026 0.00000 -0.01229 -0.01218 -3.06982 D18 0.62445 -0.00035 0.00000 -0.02151 -0.02149 0.60296 D19 1.65481 -0.00030 0.00000 -0.01321 -0.01315 1.64166 D20 -0.29562 0.00010 0.00000 -0.00556 -0.00552 -0.30113 D21 -2.89671 -0.00050 0.00000 -0.01479 -0.01483 -2.91154 D22 -0.04434 0.00020 0.00000 0.03736 0.03739 -0.00695 D23 2.05334 -0.00005 0.00000 0.03575 0.03575 2.08909 D24 -2.21418 0.00015 0.00000 0.03630 0.03629 -2.17789 D25 2.12435 0.00026 0.00000 0.03936 0.03939 2.16375 D26 -2.06115 0.00001 0.00000 0.03775 0.03775 -2.02340 D27 -0.04549 0.00021 0.00000 0.03830 0.03829 -0.00720 D28 -2.14378 0.00015 0.00000 0.03969 0.03972 -2.10405 D29 -0.04610 -0.00010 0.00000 0.03808 0.03808 -0.00802 D30 1.96957 0.00010 0.00000 0.03863 0.03862 2.00819 D31 1.14999 -0.00021 0.00000 -0.01564 -0.01573 1.13426 D32 -1.61289 -0.00046 0.00000 -0.02184 -0.02187 -1.63475 D33 -0.58811 -0.00016 0.00000 -0.00954 -0.00955 -0.59766 D34 2.93220 -0.00041 0.00000 -0.01574 -0.01568 2.91652 D35 3.08030 0.00035 0.00000 -0.00555 -0.00563 3.07466 D36 0.31741 0.00010 0.00000 -0.01174 -0.01177 0.30565 D37 -1.10860 -0.00045 0.00000 -0.01953 -0.01948 -1.12808 D38 0.61942 -0.00003 0.00000 -0.01718 -0.01718 0.60224 D39 -3.06033 -0.00023 0.00000 -0.01006 -0.00999 -3.07032 D40 1.65512 -0.00040 0.00000 -0.01434 -0.01433 1.64079 D41 -2.90005 0.00002 0.00000 -0.01199 -0.01204 -2.91208 D42 -0.29661 -0.00018 0.00000 -0.00487 -0.00485 -0.30146 Item Value Threshold Converged? Maximum Force 0.005280 0.000450 NO RMS Force 0.000751 0.000300 NO Maximum Displacement 0.069999 0.001800 NO RMS Displacement 0.022799 0.001200 NO Predicted change in Energy=-1.213645D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.166832 -2.416856 -2.463606 2 6 0 -0.182793 -1.919743 -1.631351 3 6 0 0.475108 -2.726559 -0.722500 4 6 0 -1.074997 -3.314958 0.631509 5 6 0 -2.193169 -2.676780 0.132581 6 6 0 -2.717842 -2.993682 -1.105449 7 1 0 -1.700538 -1.749186 -3.113767 8 1 0 -0.176398 -0.858962 -1.448863 9 1 0 -2.439313 -1.713282 0.544356 10 1 0 -2.670231 -4.012073 -1.443888 11 1 0 -3.548530 -2.431547 -1.489298 12 1 0 -1.076474 -3.422920 -2.829276 13 1 0 1.187434 -2.292665 -0.045937 14 1 0 0.670157 -3.750262 -0.983192 15 1 0 -0.923543 -4.352359 0.397501 16 1 0 -0.657742 -3.001050 1.569932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381340 0.000000 3 C 2.413158 1.381954 0.000000 4 C 3.224090 2.804137 2.140649 0.000000 5 C 2.803768 2.779599 2.802382 1.380764 0.000000 6 C 2.140784 2.802926 3.226909 2.412298 1.381458 7 H 1.073935 2.128426 3.377404 4.107315 3.412022 8 H 2.106583 1.076382 2.107127 3.341757 3.142100 9 H 3.340966 3.141370 3.335492 2.105782 1.076324 10 H 2.417593 3.255816 3.473631 2.708877 2.120342 11 H 2.573320 3.407390 4.106663 3.375886 2.127824 12 H 1.074265 2.119724 2.707550 3.462468 3.252127 13 H 3.376849 2.128411 1.073969 2.573442 3.407035 14 H 2.710004 2.120951 1.074230 2.417087 3.255142 15 H 3.462845 3.253086 2.419473 1.074197 2.118891 16 H 4.107296 3.412186 2.571759 1.073908 2.128066 6 7 8 9 10 6 C 0.000000 7 H 2.572358 0.000000 8 H 3.336750 2.426398 0.000000 9 H 2.106860 3.732150 3.134257 0.000000 10 H 1.074210 2.974805 4.020117 3.048094 0.000000 11 H 1.073955 2.553349 3.721012 2.425287 1.808739 12 H 2.418660 1.808806 3.047877 4.020147 2.192365 13 H 4.106723 4.248216 2.425643 3.719868 4.448844 14 H 3.473600 3.763489 3.048462 4.018892 3.382156 15 H 2.706358 4.439509 4.021332 3.046941 2.560747 16 H 3.376645 4.958995 3.732741 2.425726 3.762365 11 12 13 14 15 11 H 0.000000 12 H 2.981514 0.000000 13 H 4.952972 3.761612 0.000000 14 H 4.448873 2.562400 1.808483 0.000000 15 H 3.760331 3.361448 2.982482 2.192878 0.000000 16 H 4.247338 4.439182 2.552943 2.973732 1.808669 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 1.068386 -1.207328 0.181556 2 6 0 1.390112 -0.003104 -0.413790 3 6 0 1.072087 1.205819 0.175416 4 6 0 -1.068554 1.206847 0.181332 5 6 0 -1.389480 0.003120 -0.414114 6 6 0 -1.072387 -1.205440 0.175176 7 1 0 1.274814 -2.126882 -0.333366 8 1 0 1.567956 -0.006200 -1.475374 9 1 0 -1.566274 0.006653 -1.475813 10 1 0 -1.100843 -1.283762 1.246149 11 1 0 -1.278489 -2.120760 -0.347404 12 1 0 1.091503 -1.277871 1.253253 13 1 0 1.278222 2.121311 -0.346880 14 1 0 1.099834 1.284506 1.246401 15 1 0 -1.093021 1.276964 1.252959 16 1 0 -1.274680 2.126553 -0.333384 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350509 3.7574859 2.3797602 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8210737519 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Friday\boatTS_QST3_altgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999845 -0.000279 0.000270 -0.017604 Ang= -2.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602800122 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015647 -0.000017320 0.000077264 2 6 0.000241461 -0.000253039 0.000252435 3 6 -0.000242280 0.000187831 -0.000185744 4 6 0.000423723 -0.000230318 0.000154659 5 6 -0.000417675 0.000235579 -0.000135368 6 6 -0.000007834 0.000102185 -0.000027610 7 1 -0.000003565 0.000000644 0.000032221 8 1 0.000000622 -0.000020707 0.000012104 9 1 -0.000060321 0.000048012 -0.000042114 10 1 0.000007100 -0.000009747 0.000009058 11 1 -0.000007053 -0.000054877 -0.000029620 12 1 -0.000018856 0.000025337 -0.000044581 13 1 -0.000003929 -0.000004388 -0.000027227 14 1 -0.000032065 0.000018092 -0.000061842 15 1 0.000106912 -0.000057372 0.000021206 16 1 -0.000001886 0.000030087 -0.000004840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423723 RMS 0.000135066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000549288 RMS 0.000080407 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.08869 0.00125 0.01227 0.01840 0.02043 Eigenvalues --- 0.02754 0.04121 0.05141 0.05302 0.06135 Eigenvalues --- 0.06213 0.06696 0.07348 0.07399 0.07611 Eigenvalues --- 0.08302 0.08496 0.08747 0.09067 0.09292 Eigenvalues --- 0.10468 0.10863 0.12479 0.15079 0.15995 Eigenvalues --- 0.16491 0.19197 0.24697 0.33514 0.33710 Eigenvalues --- 0.33754 0.33921 0.34490 0.34602 0.34877 Eigenvalues --- 0.34988 0.35045 0.35178 0.35520 0.37029 Eigenvalues --- 0.82630 0.859811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R10 D42 1 0.58619 -0.53608 0.24432 0.22211 0.14144 D17 D4 D20 D39 D35 1 -0.12077 -0.12073 -0.11468 0.11141 0.10940 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02090 -0.08405 0.00003 -0.08869 2 R2 -0.63186 0.58619 0.00013 0.00125 3 R3 0.00178 0.00599 -0.00003 0.01227 4 R4 0.00131 -0.00309 -0.00003 0.01840 5 R5 -0.02114 0.24432 0.00000 0.02043 6 R6 0.00000 0.00062 -0.00002 0.02754 7 R7 0.63181 -0.53608 0.00000 0.04121 8 R8 -0.00178 0.00828 -0.00002 0.05141 9 R9 -0.00131 0.00631 0.00000 0.05302 10 R10 -0.02088 0.22211 -0.00001 0.06135 11 R11 -0.00131 0.00744 0.00001 0.06213 12 R12 -0.00178 0.00565 0.00007 0.06696 13 R13 0.02111 -0.09117 0.00001 0.07348 14 R14 0.00000 0.00252 -0.00001 0.07399 15 R15 0.00131 -0.00020 -0.00002 0.07611 16 R16 0.00178 0.00305 -0.00004 0.08302 17 A1 0.12249 -0.09306 0.00001 0.08496 18 A2 0.02806 0.04971 -0.00003 0.08747 19 A3 -0.03875 0.04298 0.00001 0.09067 20 A4 -0.05880 -0.01473 -0.00004 0.09292 21 A5 0.00561 -0.08098 -0.00008 0.10468 22 A6 -0.03005 0.00274 -0.00005 0.10863 23 A7 0.00040 -0.02447 0.00003 0.12479 24 A8 0.00440 -0.00618 -0.00009 0.15079 25 A9 -0.00480 0.03293 0.00002 0.15995 26 A10 -0.12249 0.10214 -0.00007 0.16491 27 A11 -0.02825 -0.03957 -0.00006 0.19197 28 A12 0.03900 -0.04090 -0.00006 0.24697 29 A13 0.05885 0.01640 0.00041 0.33514 30 A14 -0.00559 0.03738 0.00000 0.33710 31 A15 0.03010 0.00018 0.00015 0.33754 32 A16 -0.12247 0.10263 0.00010 0.33921 33 A17 -0.00567 0.05099 0.00022 0.34490 34 A18 0.05882 0.00616 0.00005 0.34602 35 A19 0.03885 -0.04978 -0.00036 0.34877 36 A20 -0.02813 -0.02757 0.00000 0.34988 37 A21 0.03005 -0.00533 -0.00007 0.35045 38 A22 -0.00041 -0.01275 0.00001 0.35178 39 A23 -0.00438 0.02517 -0.00035 0.35520 40 A24 0.00479 -0.00425 0.00009 0.37029 41 A25 0.12247 -0.08567 0.00001 0.82630 42 A26 0.00565 -0.08320 0.00001 0.85981 43 A27 -0.05885 -0.01704 0.000001000.00000 44 A28 -0.03903 0.04441 0.000001000.00000 45 A29 0.02827 0.05649 0.000001000.00000 46 A30 -0.03009 -0.00759 0.000001000.00000 47 D1 0.06173 -0.04654 0.000001000.00000 48 D2 0.06272 -0.06058 0.000001000.00000 49 D3 0.08799 -0.10668 0.000001000.00000 50 D4 0.08899 -0.12073 0.000001000.00000 51 D5 -0.00517 0.09097 0.000001000.00000 52 D6 -0.00418 0.07693 0.000001000.00000 53 D7 -0.00033 -0.01183 0.000001000.00000 54 D8 0.01842 -0.01987 0.000001000.00000 55 D9 0.05504 0.00898 0.000001000.00000 56 D10 -0.05536 -0.02332 0.000001000.00000 57 D11 -0.03661 -0.03136 0.000001000.00000 58 D12 0.00001 -0.00250 0.000001000.00000 59 D13 -0.01872 -0.00589 0.000001000.00000 60 D14 0.00002 -0.01393 0.000001000.00000 61 D15 0.03664 0.01492 0.000001000.00000 62 D16 0.06186 -0.04742 0.000001000.00000 63 D17 0.08817 -0.12077 0.000001000.00000 64 D18 -0.00508 0.04452 0.000001000.00000 65 D19 0.06274 -0.04133 0.000001000.00000 66 D20 0.08905 -0.11468 0.000001000.00000 67 D21 -0.00420 0.05062 0.000001000.00000 68 D22 0.00037 0.00083 0.000001000.00000 69 D23 0.01872 -0.01913 0.000001000.00000 70 D24 0.05539 -0.01224 0.000001000.00000 71 D25 -0.05503 0.00507 0.000001000.00000 72 D26 -0.03668 -0.01489 0.000001000.00000 73 D27 -0.00001 -0.00800 0.000001000.00000 74 D28 -0.01841 0.01575 0.000001000.00000 75 D29 -0.00005 -0.00420 0.000001000.00000 76 D30 0.03662 0.00269 0.000001000.00000 77 D31 -0.06177 0.04265 0.000001000.00000 78 D32 -0.06274 0.01860 0.000001000.00000 79 D33 0.00511 -0.06263 0.000001000.00000 80 D34 0.00414 -0.08668 0.000001000.00000 81 D35 -0.08802 0.10940 0.000001000.00000 82 D36 -0.08899 0.08535 0.000001000.00000 83 D37 -0.06190 0.05695 0.000001000.00000 84 D38 0.00506 -0.07844 0.000001000.00000 85 D39 -0.08814 0.11141 0.000001000.00000 86 D40 -0.06279 0.08698 0.000001000.00000 87 D41 0.00417 -0.04841 0.000001000.00000 88 D42 -0.08903 0.14144 0.000001000.00000 RFO step: Lambda0=1.121305061D-08 Lambda=-1.49231804D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01284593 RMS(Int)= 0.00006506 Iteration 2 RMS(Cart)= 0.00008451 RMS(Int)= 0.00002003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61035 -0.00001 0.00000 0.00037 0.00037 2.61072 R2 4.04549 -0.00003 0.00000 0.00235 0.00235 4.04785 R3 2.02944 -0.00002 0.00000 -0.00016 -0.00016 2.02928 R4 2.03007 -0.00001 0.00000 -0.00022 -0.00022 2.02984 R5 2.61152 -0.00040 0.00000 -0.00406 -0.00406 2.60746 R6 2.03407 -0.00002 0.00000 -0.00020 -0.00020 2.03387 R7 4.04524 -0.00005 0.00000 0.00008 0.00008 4.04532 R8 2.02951 -0.00002 0.00000 -0.00031 -0.00031 2.02920 R9 2.03000 -0.00001 0.00000 0.00002 0.00002 2.03002 R10 2.60927 0.00055 0.00000 0.00489 0.00489 2.61416 R11 2.02994 0.00007 0.00000 0.00036 0.00036 2.03030 R12 2.02939 0.00000 0.00000 0.00007 0.00007 2.02946 R13 2.61058 -0.00001 0.00000 -0.00051 -0.00051 2.61007 R14 2.03396 0.00004 0.00000 0.00030 0.00030 2.03425 R15 2.02996 0.00001 0.00000 0.00008 0.00008 2.03004 R16 2.02948 -0.00001 0.00000 -0.00022 -0.00022 2.02926 A1 1.80375 0.00007 0.00000 0.00099 0.00093 1.80468 A2 2.08868 0.00002 0.00000 -0.00150 -0.00149 2.08719 A3 2.07396 -0.00003 0.00000 0.00152 0.00153 2.07548 A4 1.76353 -0.00007 0.00000 0.00153 0.00157 1.76510 A5 1.59535 0.00002 0.00000 -0.00231 -0.00230 1.59305 A6 2.00200 -0.00001 0.00000 -0.00012 -0.00013 2.00187 A7 2.12383 0.00004 0.00000 -0.00018 -0.00021 2.12362 A8 2.04996 -0.00001 0.00000 0.00037 0.00039 2.05035 A9 2.04996 -0.00002 0.00000 0.00050 0.00051 2.05047 A10 1.80465 0.00008 0.00000 -0.00098 -0.00106 1.80359 A11 2.08770 -0.00004 0.00000 0.00159 0.00160 2.08930 A12 2.07511 -0.00001 0.00000 -0.00201 -0.00200 2.07310 A13 1.76488 -0.00002 0.00000 -0.00307 -0.00303 1.76185 A14 1.59384 -0.00001 0.00000 0.00265 0.00268 1.59651 A15 2.00144 0.00003 0.00000 0.00115 0.00115 2.00259 A16 1.80371 -0.00008 0.00000 0.00079 0.00072 1.80443 A17 1.59636 -0.00001 0.00000 -0.00452 -0.00449 1.59187 A18 1.76300 0.00002 0.00000 0.00272 0.00276 1.76576 A19 2.07353 0.00005 0.00000 0.00352 0.00353 2.07706 A20 2.08898 0.00001 0.00000 -0.00261 -0.00260 2.08638 A21 2.00190 -0.00002 0.00000 -0.00037 -0.00037 2.00153 A22 2.12394 -0.00004 0.00000 0.00024 0.00020 2.12415 A23 2.04958 0.00008 0.00000 0.00172 0.00173 2.05131 A24 2.05031 -0.00005 0.00000 -0.00124 -0.00123 2.04909 A25 1.80449 -0.00006 0.00000 -0.00199 -0.00206 1.80244 A26 1.59425 -0.00002 0.00000 0.00153 0.00154 1.59580 A27 1.76461 0.00006 0.00000 -0.00181 -0.00177 1.76285 A28 2.07486 0.00003 0.00000 -0.00069 -0.00068 2.07418 A29 2.08748 0.00000 0.00000 0.00176 0.00177 2.08926 A30 2.00193 -0.00002 0.00000 0.00008 0.00008 2.00201 D1 1.13316 0.00005 0.00000 -0.00693 -0.00696 1.12620 D2 -1.63553 0.00004 0.00000 -0.00914 -0.00915 -1.64468 D3 3.07410 0.00002 0.00000 -0.00504 -0.00506 3.06904 D4 0.30541 0.00001 0.00000 -0.00725 -0.00726 0.29815 D5 -0.59772 0.00000 0.00000 -0.00527 -0.00528 -0.60300 D6 2.91678 -0.00001 0.00000 -0.00749 -0.00747 2.90931 D7 -0.00655 0.00006 0.00000 0.01947 0.01947 0.01291 D8 -2.10350 0.00004 0.00000 0.02007 0.02007 -2.08343 D9 2.16373 0.00005 0.00000 0.01985 0.01985 2.18359 D10 -2.17740 0.00003 0.00000 0.02008 0.02008 -2.15733 D11 2.00883 0.00002 0.00000 0.02068 0.02069 2.02952 D12 -0.00712 0.00003 0.00000 0.02047 0.02047 0.01335 D13 2.08964 0.00004 0.00000 0.02055 0.02054 2.11019 D14 -0.00731 0.00003 0.00000 0.02115 0.02115 0.01385 D15 -2.02326 0.00004 0.00000 0.02093 0.02093 -2.00232 D16 -1.12703 -0.00001 0.00000 -0.01172 -0.01171 -1.13874 D17 -3.06982 -0.00002 0.00000 -0.00797 -0.00795 -3.07777 D18 0.60296 0.00002 0.00000 -0.00982 -0.00982 0.59314 D19 1.64166 0.00001 0.00000 -0.00954 -0.00954 1.63212 D20 -0.30113 -0.00001 0.00000 -0.00579 -0.00578 -0.30691 D21 -2.91154 0.00003 0.00000 -0.00763 -0.00765 -2.91919 D22 -0.00695 0.00002 0.00000 0.02138 0.02138 0.01443 D23 2.08909 0.00005 0.00000 0.02387 0.02387 2.11296 D24 -2.17789 0.00003 0.00000 0.02280 0.02280 -2.15510 D25 2.16375 0.00000 0.00000 0.02144 0.02144 2.18518 D26 -2.02340 0.00003 0.00000 0.02393 0.02393 -1.99947 D27 -0.00720 0.00001 0.00000 0.02286 0.02286 0.01566 D28 -2.10405 0.00002 0.00000 0.02286 0.02286 -2.08119 D29 -0.00802 0.00006 0.00000 0.02536 0.02536 0.01734 D30 2.00819 0.00003 0.00000 0.02428 0.02428 2.03247 D31 1.13426 -0.00002 0.00000 -0.01006 -0.01008 1.12418 D32 -1.63475 0.00002 0.00000 -0.01197 -0.01198 -1.64673 D33 -0.59766 0.00002 0.00000 -0.00633 -0.00633 -0.60398 D34 2.91652 0.00006 0.00000 -0.00824 -0.00823 2.90829 D35 3.07466 -0.00004 0.00000 -0.00736 -0.00738 3.06728 D36 0.30565 0.00000 0.00000 -0.00927 -0.00928 0.29637 D37 -1.12808 0.00006 0.00000 -0.00820 -0.00817 -1.13624 D38 0.60224 0.00002 0.00000 -0.00779 -0.00778 0.59445 D39 -3.07032 0.00003 0.00000 -0.00539 -0.00536 -3.07568 D40 1.64079 0.00005 0.00000 -0.00568 -0.00567 1.63512 D41 -2.91208 0.00000 0.00000 -0.00528 -0.00529 -2.91737 D42 -0.30146 0.00002 0.00000 -0.00287 -0.00287 -0.30432 Item Value Threshold Converged? Maximum Force 0.000549 0.000450 NO RMS Force 0.000080 0.000300 YES Maximum Displacement 0.041715 0.001800 NO RMS Displacement 0.012846 0.001200 NO Predicted change in Energy=-7.505626D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.167843 -2.407808 -2.462830 2 6 0 -0.180719 -1.920623 -1.628039 3 6 0 0.473718 -2.735574 -0.727242 4 6 0 -1.073991 -3.306728 0.636922 5 6 0 -2.196158 -2.675949 0.130440 6 6 0 -2.715901 -3.002230 -1.106931 7 1 0 -1.701852 -1.731457 -3.103563 8 1 0 -0.168203 -0.861083 -1.439381 9 1 0 -2.450912 -1.712011 0.536316 10 1 0 -2.655429 -4.021059 -1.442118 11 1 0 -3.551460 -2.450785 -1.495355 12 1 0 -1.080917 -3.409596 -2.840526 13 1 0 1.194148 -2.312447 -0.052705 14 1 0 0.655086 -3.760278 -0.993847 15 1 0 -0.916388 -4.346281 0.416017 16 1 0 -0.658881 -2.978975 1.571596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381535 0.000000 3 C 2.411311 1.379808 0.000000 4 C 3.228828 2.801655 2.140693 0.000000 5 C 2.802567 2.779346 2.804891 1.383352 0.000000 6 C 2.142028 2.805098 3.223187 2.414458 1.381188 7 H 1.073851 2.127628 3.374650 4.106936 3.405170 8 H 2.106914 1.076278 2.105451 3.333566 3.141763 9 H 3.335457 3.143522 3.346300 2.109302 1.076481 10 H 2.420194 3.251243 3.457612 2.708066 2.119715 11 H 2.572836 3.414758 4.107696 3.378920 2.128557 12 H 1.074146 2.120736 2.708720 3.478977 3.257091 13 H 3.375915 2.127314 1.073805 2.570727 3.414652 14 H 2.703731 2.117806 1.074239 2.419675 3.251059 15 H 3.479751 3.256254 2.415329 1.074388 2.123529 16 H 4.106320 3.403882 2.574234 1.073942 2.128843 6 7 8 9 10 6 C 0.000000 7 H 2.574820 0.000000 8 H 3.344517 2.424692 0.000000 9 H 2.105978 3.716206 3.136593 0.000000 10 H 1.074253 2.985295 4.021411 3.047577 0.000000 11 H 1.073837 2.554372 3.738544 2.425836 1.808720 12 H 2.417534 1.808563 3.048143 4.020167 2.192833 13 H 4.108001 4.246423 2.425970 3.740847 4.434982 14 H 3.457019 3.757949 3.046578 4.022937 3.350890 15 H 2.713686 4.454403 4.018568 3.051003 2.565678 16 H 3.377332 4.949869 3.713787 2.426598 3.762261 11 12 13 14 15 11 H 0.000000 12 H 2.971933 0.000000 13 H 4.961973 3.761862 0.000000 14 H 4.434109 2.558694 1.809019 0.000000 15 H 3.766943 3.392569 2.968256 2.191038 0.000000 16 H 4.248787 4.453130 2.552710 2.986376 1.808645 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 1.073779 -1.205187 0.172163 2 6 0 1.389132 0.005194 -0.414495 3 6 0 1.067936 1.206086 0.184306 4 6 0 -1.072725 1.206835 0.172528 5 6 0 -1.390194 -0.005235 -0.413784 6 6 0 -1.068210 -1.207587 0.184844 7 1 0 1.279034 -2.118712 -0.353668 8 1 0 1.566496 0.011259 -1.476041 9 1 0 -1.570006 -0.012647 -1.475115 10 1 0 -1.088642 -1.274638 1.256807 11 1 0 -1.275173 -2.128890 -0.326520 12 1 0 1.104111 -1.287012 1.242758 13 1 0 1.274981 2.127622 -0.326538 14 1 0 1.089685 1.271605 1.256325 15 1 0 -1.101228 1.290973 1.243238 16 1 0 -1.277563 2.119803 -0.354618 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5343319 3.7564600 2.3793383 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8019067623 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Friday\boatTS_QST3_altgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000062 -0.000257 -0.001691 Ang= 0.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602788957 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037422 0.000179446 0.000054368 2 6 -0.000712590 0.000657328 -0.001207599 3 6 0.000507727 -0.000757638 0.001016198 4 6 -0.000928894 0.000924957 -0.000765143 5 6 0.000838872 -0.001022750 0.000542069 6 6 0.000240835 -0.000028884 0.000175785 7 1 -0.000054160 -0.000017604 -0.000093305 8 1 -0.000060212 0.000060978 0.000015019 9 1 0.000287192 -0.000088048 0.000052197 10 1 -0.000016129 0.000015144 -0.000037592 11 1 -0.000009681 0.000078673 0.000008225 12 1 0.000033786 -0.000047357 0.000040692 13 1 0.000053660 -0.000005955 0.000065160 14 1 0.000142867 -0.000030509 0.000100688 15 1 -0.000331557 0.000164889 -0.000019734 16 1 -0.000029138 -0.000082671 0.000052972 ------------------------------------------------------------------- Cartesian Forces: Max 0.001207599 RMS 0.000434183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001604290 RMS 0.000250378 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.08761 0.00246 0.01229 0.01905 0.02013 Eigenvalues --- 0.02767 0.04130 0.05089 0.05284 0.06049 Eigenvalues --- 0.06205 0.06635 0.07348 0.07412 0.07616 Eigenvalues --- 0.08310 0.08494 0.08746 0.09074 0.09301 Eigenvalues --- 0.10549 0.10824 0.12452 0.15125 0.15893 Eigenvalues --- 0.16511 0.19187 0.24716 0.33709 0.33714 Eigenvalues --- 0.33880 0.34053 0.34575 0.34615 0.34987 Eigenvalues --- 0.35037 0.35178 0.35203 0.36746 0.39170 Eigenvalues --- 0.82630 0.857711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R5 D42 1 0.58827 -0.52965 0.23332 0.23064 0.14955 D17 D20 D39 D35 D4 1 -0.12556 -0.12327 0.11334 0.11116 -0.10943 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01973 -0.08468 0.00004 -0.08761 2 R2 -0.60741 0.58827 -0.00016 0.00246 3 R3 0.00172 0.00496 -0.00006 0.01229 4 R4 0.00126 -0.00295 0.00012 0.01905 5 R5 -0.02150 0.23064 -0.00011 0.02013 6 R6 0.00000 0.00009 0.00001 0.02767 7 R7 0.60708 -0.52965 -0.00003 0.04130 8 R8 -0.00172 0.00729 0.00000 0.05089 9 R9 -0.00127 0.00664 -0.00001 0.05284 10 R10 -0.01983 0.23332 0.00000 0.06049 11 R11 -0.00127 0.00936 -0.00002 0.06205 12 R12 -0.00172 0.00522 -0.00013 0.06635 13 R13 0.02160 -0.09136 -0.00003 0.07348 14 R14 0.00000 0.00367 -0.00007 0.07412 15 R15 0.00126 -0.00032 0.00006 0.07616 16 R16 0.00172 0.00299 0.00006 0.08310 17 A1 0.11283 -0.09518 -0.00004 0.08494 18 A2 -0.04427 0.05138 0.00005 0.08746 19 A3 -0.04013 0.04392 -0.00004 0.09074 20 A4 -0.04548 -0.02023 0.00012 0.09301 21 A5 0.01767 -0.07673 0.00015 0.10549 22 A6 0.04125 0.00198 0.00011 0.10824 23 A7 0.00084 -0.02443 -0.00003 0.12452 24 A8 0.00483 -0.00377 0.00016 0.15125 25 A9 -0.00586 0.02906 0.00006 0.15893 26 A10 -0.12242 0.09934 0.00017 0.16511 27 A11 -0.02424 -0.04077 0.00010 0.19187 28 A12 0.11358 -0.04168 0.00016 0.24716 29 A13 0.05009 0.01345 -0.00004 0.33709 30 A14 -0.01190 0.04359 0.00007 0.33714 31 A15 -0.04242 0.00252 -0.00012 0.33880 32 A16 -0.11293 0.10192 -0.00027 0.34053 33 A17 -0.01742 0.04125 -0.00011 0.34575 34 A18 0.04540 0.01238 -0.00009 0.34615 35 A19 0.04008 -0.04540 0.00001 0.34987 36 A20 0.04423 -0.02926 -0.00005 0.35037 37 A21 -0.04123 -0.00584 0.00004 0.35178 38 A22 -0.00084 -0.01488 0.00023 0.35203 39 A23 -0.00488 0.02936 0.00010 0.36746 40 A24 0.00589 -0.00461 -0.00224 0.39170 41 A25 0.12248 -0.08532 -0.00010 0.82630 42 A26 0.01172 -0.08685 -0.00026 0.85771 43 A27 -0.05008 -0.01452 0.000001000.00000 44 A28 -0.11331 0.04415 0.000001000.00000 45 A29 0.02399 0.05913 0.000001000.00000 46 A30 0.04247 -0.01029 0.000001000.00000 47 D1 0.06861 -0.03296 0.000001000.00000 48 D2 0.07038 -0.04189 0.000001000.00000 49 D3 0.07012 -0.10049 0.000001000.00000 50 D4 0.07189 -0.10943 0.000001000.00000 51 D5 -0.00659 0.10066 0.000001000.00000 52 D6 -0.00482 0.09173 0.000001000.00000 53 D7 -0.00214 -0.01710 0.000001000.00000 54 D8 0.09213 -0.02397 0.000001000.00000 55 D9 0.05193 0.00809 0.000001000.00000 56 D10 0.02069 -0.02705 0.000001000.00000 57 D11 0.11496 -0.03392 0.000001000.00000 58 D12 0.07476 -0.00186 0.000001000.00000 59 D13 -0.02029 -0.00914 0.000001000.00000 60 D14 0.07398 -0.01601 0.000001000.00000 61 D15 0.03378 0.01605 0.000001000.00000 62 D16 0.05027 -0.05831 0.000001000.00000 63 D17 0.08546 -0.12556 0.000001000.00000 64 D18 0.00071 0.03882 0.000001000.00000 65 D19 0.05066 -0.05602 0.000001000.00000 66 D20 0.08586 -0.12327 0.000001000.00000 67 D21 0.00111 0.04112 0.000001000.00000 68 D22 0.00203 0.00526 0.000001000.00000 69 D23 0.02032 -0.01350 0.000001000.00000 70 D24 -0.02065 -0.00861 0.000001000.00000 71 D25 -0.05220 0.00537 0.000001000.00000 72 D26 -0.03391 -0.01338 0.000001000.00000 73 D27 -0.07488 -0.00849 0.000001000.00000 74 D28 -0.09235 0.01947 0.000001000.00000 75 D29 -0.07406 0.00071 0.000001000.00000 76 D30 -0.11502 0.00561 0.000001000.00000 77 D31 -0.06853 0.03822 0.000001000.00000 78 D32 -0.07027 0.00884 0.000001000.00000 79 D33 0.00667 -0.05700 0.000001000.00000 80 D34 0.00493 -0.08637 0.000001000.00000 81 D35 -0.07015 0.11116 0.000001000.00000 82 D36 -0.07188 0.08178 0.000001000.00000 83 D37 -0.05022 0.06330 0.000001000.00000 84 D38 -0.00045 -0.07622 0.000001000.00000 85 D39 -0.08530 0.11334 0.000001000.00000 86 D40 -0.05066 0.09951 0.000001000.00000 87 D41 -0.00090 -0.04001 0.000001000.00000 88 D42 -0.08574 0.14955 0.000001000.00000 RFO step: Lambda0=2.045641548D-08 Lambda=-2.69380534D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00828428 RMS(Int)= 0.00002725 Iteration 2 RMS(Cart)= 0.00003515 RMS(Int)= 0.00000830 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61072 -0.00017 0.00000 -0.00012 -0.00012 2.61060 R2 4.04785 0.00003 0.00000 -0.00319 -0.00319 4.04466 R3 2.02928 0.00007 0.00000 0.00014 0.00014 2.02943 R4 2.02984 0.00003 0.00000 0.00018 0.00018 2.03002 R5 2.60746 0.00138 0.00000 0.00316 0.00316 2.61062 R6 2.03387 0.00006 0.00000 0.00015 0.00015 2.03402 R7 4.04532 -0.00005 0.00000 -0.00140 -0.00140 4.04393 R8 2.02920 0.00007 0.00000 0.00024 0.00024 2.02944 R9 2.03002 0.00003 0.00000 0.00001 0.00001 2.03003 R10 2.61416 -0.00160 0.00000 -0.00380 -0.00380 2.61036 R11 2.03030 -0.00020 0.00000 -0.00030 -0.00030 2.03000 R12 2.02946 0.00001 0.00000 0.00000 0.00000 2.02946 R13 2.61007 -0.00010 0.00000 0.00052 0.00052 2.61058 R14 2.03425 -0.00013 0.00000 -0.00024 -0.00024 2.03401 R15 2.03004 0.00000 0.00000 -0.00003 -0.00003 2.03002 R16 2.02926 0.00004 0.00000 0.00018 0.00018 2.02943 A1 1.80468 -0.00020 0.00000 -0.00033 -0.00035 1.80432 A2 2.08719 -0.00002 0.00000 0.00095 0.00096 2.08815 A3 2.07548 0.00008 0.00000 -0.00116 -0.00116 2.07433 A4 1.76510 0.00017 0.00000 -0.00088 -0.00087 1.76423 A5 1.59305 -0.00003 0.00000 0.00180 0.00180 1.59486 A6 2.00187 -0.00002 0.00000 -0.00011 -0.00011 2.00176 A7 2.12362 -0.00007 0.00000 -0.00002 -0.00004 2.12358 A8 2.05035 0.00000 0.00000 -0.00040 -0.00039 2.04996 A9 2.05047 0.00003 0.00000 -0.00046 -0.00046 2.05001 A10 1.80359 -0.00028 0.00000 0.00086 0.00083 1.80442 A11 2.08930 0.00013 0.00000 -0.00104 -0.00104 2.08826 A12 2.07310 0.00001 0.00000 0.00111 0.00111 2.07421 A13 1.76185 0.00007 0.00000 0.00204 0.00205 1.76390 A14 1.59651 0.00012 0.00000 -0.00132 -0.00131 1.59521 A15 2.00259 -0.00009 0.00000 -0.00089 -0.00090 2.00170 A16 1.80443 0.00031 0.00000 0.00008 0.00005 1.80448 A17 1.59187 -0.00001 0.00000 0.00326 0.00327 1.59514 A18 1.76576 -0.00005 0.00000 -0.00175 -0.00174 1.76402 A19 2.07706 -0.00015 0.00000 -0.00260 -0.00260 2.07446 A20 2.08638 -0.00006 0.00000 0.00159 0.00160 2.08798 A21 2.00153 0.00007 0.00000 0.00016 0.00016 2.00169 A22 2.12415 0.00013 0.00000 -0.00017 -0.00019 2.12396 A23 2.05131 -0.00027 0.00000 -0.00145 -0.00145 2.04987 A24 2.04909 0.00014 0.00000 0.00076 0.00077 2.04985 A25 1.80244 0.00020 0.00000 0.00186 0.00184 1.80427 A26 1.59580 0.00003 0.00000 -0.00080 -0.00080 1.59499 A27 1.76285 -0.00019 0.00000 0.00130 0.00131 1.76416 A28 2.07418 -0.00009 0.00000 0.00021 0.00022 2.07439 A29 2.08926 0.00005 0.00000 -0.00118 -0.00118 2.08808 A30 2.00201 0.00002 0.00000 -0.00025 -0.00025 2.00176 D1 1.12620 -0.00020 0.00000 0.00395 0.00394 1.13014 D2 -1.64468 -0.00009 0.00000 0.00672 0.00672 -1.63796 D3 3.06904 -0.00014 0.00000 0.00308 0.00307 3.07211 D4 0.29815 -0.00003 0.00000 0.00585 0.00585 0.30400 D5 -0.60300 -0.00006 0.00000 0.00239 0.00239 -0.60061 D6 2.90931 0.00004 0.00000 0.00516 0.00517 2.91447 D7 0.01291 -0.00015 0.00000 -0.01266 -0.01267 0.00025 D8 -2.08343 -0.00009 0.00000 -0.01296 -0.01296 -2.09639 D9 2.18359 -0.00010 0.00000 -0.01268 -0.01268 2.17091 D10 -2.15733 -0.00011 0.00000 -0.01321 -0.01321 -2.17054 D11 2.02952 -0.00006 0.00000 -0.01351 -0.01351 2.01601 D12 0.01335 -0.00006 0.00000 -0.01323 -0.01323 0.00012 D13 2.11019 -0.00011 0.00000 -0.01340 -0.01341 2.09678 D14 0.01385 -0.00006 0.00000 -0.01370 -0.01370 0.00014 D15 -2.00232 -0.00006 0.00000 -0.01342 -0.01342 -2.01574 D16 -1.13874 0.00004 0.00000 0.00802 0.00803 -1.13071 D17 -3.07777 0.00009 0.00000 0.00537 0.00538 -3.07239 D18 0.59314 0.00002 0.00000 0.00734 0.00734 0.60048 D19 1.63212 -0.00007 0.00000 0.00527 0.00527 1.63738 D20 -0.30691 -0.00002 0.00000 0.00262 0.00262 -0.30430 D21 -2.91919 -0.00009 0.00000 0.00458 0.00458 -2.91462 D22 0.01443 -0.00005 0.00000 -0.01368 -0.01368 0.00074 D23 2.11296 -0.00015 0.00000 -0.01544 -0.01544 2.09752 D24 -2.15510 -0.00008 0.00000 -0.01473 -0.01473 -2.16983 D25 2.18518 0.00001 0.00000 -0.01363 -0.01363 2.17155 D26 -1.99947 -0.00009 0.00000 -0.01539 -0.01538 -2.01485 D27 0.01566 -0.00002 0.00000 -0.01468 -0.01468 0.00098 D28 -2.08119 -0.00005 0.00000 -0.01460 -0.01460 -2.09579 D29 0.01734 -0.00015 0.00000 -0.01635 -0.01635 0.00099 D30 2.03247 -0.00008 0.00000 -0.01565 -0.01565 2.01682 D31 1.12418 -0.00002 0.00000 0.00569 0.00568 1.12986 D32 -1.64673 -0.00004 0.00000 0.00815 0.00815 -1.63858 D33 -0.60398 -0.00015 0.00000 0.00262 0.00262 -0.60137 D34 2.90829 -0.00018 0.00000 0.00508 0.00508 2.91338 D35 3.06728 0.00010 0.00000 0.00432 0.00431 3.07159 D36 0.29637 0.00008 0.00000 0.00678 0.00678 0.30315 D37 -1.13624 -0.00013 0.00000 0.00595 0.00596 -1.13028 D38 0.59445 -0.00001 0.00000 0.00617 0.00617 0.60063 D39 -3.07568 -0.00005 0.00000 0.00358 0.00359 -3.07209 D40 1.63512 -0.00019 0.00000 0.00304 0.00305 1.63817 D41 -2.91737 -0.00007 0.00000 0.00327 0.00326 -2.91411 D42 -0.30432 -0.00011 0.00000 0.00068 0.00068 -0.30364 Item Value Threshold Converged? Maximum Force 0.001604 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.026373 0.001800 NO RMS Displacement 0.008283 0.001200 NO Predicted change in Energy=-1.351974D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.167515 -2.413699 -2.463185 2 6 0 -0.182062 -1.920048 -1.630325 3 6 0 0.474438 -2.729934 -0.723912 4 6 0 -1.074508 -3.311768 0.633158 5 6 0 -2.194125 -2.676685 0.131924 6 6 0 -2.716714 -2.996548 -1.106230 7 1 0 -1.701304 -1.743000 -3.110141 8 1 0 -0.173998 -0.859759 -1.445198 9 1 0 -2.442955 -1.712921 0.541533 10 1 0 -2.664743 -4.015168 -1.443426 11 1 0 -3.549342 -2.438352 -1.491555 12 1 0 -1.078130 -3.418179 -2.833352 13 1 0 1.189751 -2.299910 -0.048086 14 1 0 0.664872 -3.753927 -0.986927 15 1 0 -0.921270 -4.350054 0.404145 16 1 0 -0.658096 -2.992931 1.570332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381472 0.000000 3 C 2.412692 1.381482 0.000000 4 C 3.225294 2.802981 2.139954 0.000000 5 C 2.803156 2.779644 2.802948 1.381344 0.000000 6 C 2.140341 2.803211 3.225012 2.412816 1.381462 7 H 1.073927 2.128215 3.376682 4.106848 3.409637 8 H 2.106680 1.076359 2.106722 3.338088 3.141568 9 H 3.338588 3.141896 3.338689 2.106503 1.076354 10 H 2.417914 3.253947 3.467562 2.708472 2.120081 11 H 2.572503 3.409762 4.106714 3.376695 2.128168 12 H 1.074241 2.120050 2.708115 3.468145 3.253938 13 H 3.376737 2.128296 1.073934 2.571929 3.409543 14 H 2.707986 2.119993 1.074246 2.417772 3.253635 15 H 3.468673 3.254294 2.417706 1.074229 2.120007 16 H 4.106614 3.409090 2.572033 1.073941 2.128008 6 7 8 9 10 6 C 0.000000 7 H 2.572567 0.000000 8 H 3.338588 2.425863 0.000000 9 H 2.106600 3.726349 3.134191 0.000000 10 H 1.074239 2.978071 4.020003 3.047883 0.000000 11 H 1.073931 2.553151 3.726534 2.425653 1.808640 12 H 2.417784 1.808641 3.047940 4.020012 2.192175 13 H 4.106756 4.247885 2.426060 3.726762 4.443671 14 H 3.467417 3.761735 3.047937 4.020010 3.370901 15 H 2.708659 4.444704 4.020031 3.047765 2.562297 16 H 3.376671 4.955547 3.725345 2.425402 3.762225 11 12 13 14 15 11 H 0.000000 12 H 2.977812 0.000000 13 H 4.955983 3.761850 0.000000 14 H 4.443533 2.561263 1.808614 0.000000 15 H 3.762319 3.372592 2.977250 2.192326 0.000000 16 H 4.247589 4.444063 2.552272 2.978075 1.808601 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 1.070729 -1.205984 0.178126 2 6 0 1.389825 0.000651 -0.414051 3 6 0 1.069455 1.206707 0.178640 4 6 0 -1.070499 1.205999 0.178102 5 6 0 -1.389819 -0.000571 -0.413788 6 6 0 -1.069611 -1.206816 0.178559 7 1 0 1.277425 -2.123324 -0.340608 8 1 0 1.566812 0.000940 -1.475759 9 1 0 -1.567378 -0.000819 -1.475395 10 1 0 -1.095357 -1.281257 1.249906 11 1 0 -1.275726 -2.124396 -0.339988 12 1 0 1.096818 -1.280557 1.249458 13 1 0 1.275379 2.124561 -0.339505 14 1 0 1.095380 1.280705 1.250021 15 1 0 -1.096947 1.281039 1.249380 16 1 0 -1.276892 2.123193 -0.341039 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350028 3.7583944 2.3800764 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8290893474 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Friday\boatTS_QST3_altgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000054 0.000153 0.000766 Ang= -0.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802430 A.U. after 11 cycles NFock= 11 Conv=0.11D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047745 0.000025643 0.000041893 2 6 -0.000046011 -0.000056455 -0.000021353 3 6 -0.000029335 0.000009662 0.000015684 4 6 0.000113840 -0.000032619 0.000028695 5 6 -0.000129434 0.000040074 -0.000084429 6 6 0.000019248 0.000011959 0.000066704 7 1 -0.000014601 -0.000001940 0.000005413 8 1 0.000015999 0.000004727 -0.000009045 9 1 0.000003139 0.000020456 -0.000007533 10 1 -0.000002697 -0.000002907 -0.000006880 11 1 0.000003254 -0.000000929 -0.000009584 12 1 0.000000936 0.000005033 -0.000013314 13 1 -0.000004297 0.000006056 -0.000003619 14 1 0.000016695 0.000000679 0.000000617 15 1 0.000010211 -0.000011723 -0.000007177 16 1 -0.000004693 -0.000017718 0.000003928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129434 RMS 0.000035179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125111 RMS 0.000017163 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.08976 0.00234 0.01256 0.01908 0.02011 Eigenvalues --- 0.02762 0.04125 0.05099 0.05271 0.06064 Eigenvalues --- 0.06188 0.06595 0.07348 0.07420 0.07603 Eigenvalues --- 0.08309 0.08495 0.08743 0.09071 0.09292 Eigenvalues --- 0.10586 0.10803 0.12449 0.15114 0.15855 Eigenvalues --- 0.16496 0.19195 0.24713 0.33710 0.33716 Eigenvalues --- 0.33882 0.34063 0.34577 0.34617 0.34987 Eigenvalues --- 0.35038 0.35179 0.35241 0.36877 0.39789 Eigenvalues --- 0.82630 0.857451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R5 R10 D42 1 0.58626 -0.52803 0.23292 0.23190 0.14922 D17 D20 D35 D39 D4 1 -0.12504 -0.12263 0.11421 0.11300 -0.11021 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02100 -0.08771 0.00005 -0.08976 2 R2 -0.63187 0.58626 -0.00001 0.00234 3 R3 0.00178 0.00484 0.00002 0.01256 4 R4 0.00131 -0.00310 0.00000 0.01908 5 R5 -0.02099 0.23292 -0.00001 0.02011 6 R6 0.00000 0.00028 0.00000 0.02762 7 R7 0.63180 -0.52803 0.00000 0.04125 8 R8 -0.00178 0.00728 0.00000 0.05099 9 R9 -0.00131 0.00697 0.00000 0.05271 10 R10 -0.02102 0.23190 0.00001 0.06064 11 R11 -0.00131 0.00935 0.00000 0.06188 12 R12 -0.00178 0.00526 0.00001 0.06595 13 R13 0.02101 -0.09340 0.00000 0.07348 14 R14 0.00000 0.00340 0.00000 0.07420 15 R15 0.00131 -0.00045 0.00000 0.07603 16 R16 0.00178 0.00287 0.00000 0.08309 17 A1 0.12247 -0.09583 0.00000 0.08495 18 A2 0.02815 0.05247 -0.00001 0.08743 19 A3 -0.03892 0.04451 0.00000 0.09071 20 A4 -0.05885 -0.02205 -0.00001 0.09292 21 A5 0.00565 -0.07755 -0.00001 0.10586 22 A6 -0.03007 0.00205 -0.00002 0.10803 23 A7 -0.00004 -0.02295 0.00001 0.12449 24 A8 0.00462 -0.00309 -0.00001 0.15114 25 A9 -0.00459 0.02692 0.00002 0.15855 26 A10 -0.12247 0.09705 -0.00001 0.16496 27 A11 -0.02819 -0.04028 -0.00001 0.19195 28 A12 0.03894 -0.04194 -0.00002 0.24713 29 A13 0.05884 0.01464 0.00000 0.33710 30 A14 -0.00565 0.04595 0.00000 0.33716 31 A15 0.03009 0.00141 0.00000 0.33882 32 A16 -0.12249 0.10190 0.00002 0.34063 33 A17 -0.00561 0.04235 0.00000 0.34577 34 A18 0.05881 0.01323 0.00001 0.34617 35 A19 0.03895 -0.04684 0.00000 0.34987 36 A20 -0.02818 -0.02889 0.00001 0.35038 37 A21 0.03008 -0.00599 0.00000 0.35179 38 A22 0.00004 -0.01433 -0.00003 0.35241 39 A23 -0.00462 0.02770 0.00007 0.36877 40 A24 0.00459 -0.00333 0.00010 0.39789 41 A25 0.12249 -0.08509 0.00000 0.82630 42 A26 0.00562 -0.08835 -0.00006 0.85745 43 A27 -0.05882 -0.01582 0.000001000.00000 44 A28 -0.03889 0.04405 0.000001000.00000 45 A29 0.02812 0.06033 0.000001000.00000 46 A30 -0.03007 -0.00970 0.000001000.00000 47 D1 0.06183 -0.03184 0.000001000.00000 48 D2 0.06277 -0.04037 0.000001000.00000 49 D3 0.08809 -0.10168 0.000001000.00000 50 D4 0.08903 -0.11021 0.000001000.00000 51 D5 -0.00510 0.10279 0.000001000.00000 52 D6 -0.00416 0.09427 0.000001000.00000 53 D7 0.00002 -0.01648 0.000001000.00000 54 D8 0.01856 -0.02268 0.000001000.00000 55 D9 0.05520 0.00936 0.000001000.00000 56 D10 -0.05518 -0.02670 0.000001000.00000 57 D11 -0.03665 -0.03290 0.000001000.00000 58 D12 -0.00001 -0.00086 0.000001000.00000 59 D13 -0.01855 -0.00843 0.000001000.00000 60 D14 -0.00002 -0.01463 0.000001000.00000 61 D15 0.03662 0.01740 0.000001000.00000 62 D16 0.06182 -0.05776 0.000001000.00000 63 D17 0.08810 -0.12504 0.000001000.00000 64 D18 -0.00508 0.04088 0.000001000.00000 65 D19 0.06275 -0.05535 0.000001000.00000 66 D20 0.08903 -0.12263 0.000001000.00000 67 D21 -0.00415 0.04330 0.000001000.00000 68 D22 -0.00003 0.00237 0.000001000.00000 69 D23 0.01854 -0.01720 0.000001000.00000 70 D24 0.05520 -0.01208 0.000001000.00000 71 D25 -0.05523 0.00292 0.000001000.00000 72 D26 -0.03667 -0.01664 0.000001000.00000 73 D27 -0.00001 -0.01153 0.000001000.00000 74 D28 -0.01857 0.01662 0.000001000.00000 75 D29 -0.00001 -0.00295 0.000001000.00000 76 D30 0.03665 0.00216 0.000001000.00000 77 D31 -0.06180 0.03988 0.000001000.00000 78 D32 -0.06273 0.00998 0.000001000.00000 79 D33 0.00509 -0.05579 0.000001000.00000 80 D34 0.00417 -0.08570 0.000001000.00000 81 D35 -0.08810 0.11421 0.000001000.00000 82 D36 -0.08902 0.08430 0.000001000.00000 83 D37 -0.06179 0.06223 0.000001000.00000 84 D38 0.00512 -0.07899 0.000001000.00000 85 D39 -0.08806 0.11300 0.000001000.00000 86 D40 -0.06274 0.09844 0.000001000.00000 87 D41 0.00417 -0.04278 0.000001000.00000 88 D42 -0.08900 0.14922 0.000001000.00000 RFO step: Lambda0=2.403939958D-08 Lambda=-1.42212887D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00061285 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61060 -0.00005 0.00000 0.00000 0.00000 2.61060 R2 4.04466 0.00000 0.00000 -0.00049 -0.00049 4.04417 R3 2.02943 0.00000 0.00000 0.00000 0.00000 2.02943 R4 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R5 2.61062 -0.00001 0.00000 -0.00018 -0.00018 2.61044 R6 2.03402 0.00000 0.00000 0.00001 0.00001 2.03404 R7 4.04393 -0.00002 0.00000 0.00018 0.00018 4.04411 R8 2.02944 0.00000 0.00000 -0.00001 -0.00001 2.02943 R9 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R10 2.61036 0.00013 0.00000 0.00024 0.00024 2.61061 R11 2.03000 0.00001 0.00000 0.00005 0.00005 2.03005 R12 2.02946 0.00000 0.00000 -0.00002 -0.00002 2.02943 R13 2.61058 -0.00006 0.00000 0.00001 0.00001 2.61059 R14 2.03401 0.00001 0.00000 0.00004 0.00004 2.03406 R15 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R16 2.02943 0.00000 0.00000 0.00000 0.00000 2.02943 A1 1.80432 0.00001 0.00000 0.00010 0.00010 1.80442 A2 2.08815 0.00001 0.00000 0.00000 0.00000 2.08814 A3 2.07433 0.00000 0.00000 -0.00004 -0.00004 2.07428 A4 1.76423 -0.00002 0.00000 -0.00013 -0.00013 1.76410 A5 1.59486 0.00001 0.00000 0.00021 0.00021 1.59506 A6 2.00176 0.00000 0.00000 -0.00004 -0.00004 2.00172 A7 2.12358 0.00002 0.00000 0.00014 0.00014 2.12372 A8 2.04996 -0.00001 0.00000 -0.00006 -0.00006 2.04990 A9 2.05001 -0.00001 0.00000 -0.00006 -0.00006 2.04995 A10 1.80442 0.00000 0.00000 0.00006 0.00006 1.80448 A11 2.08826 0.00000 0.00000 -0.00015 -0.00015 2.08811 A12 2.07421 0.00000 0.00000 0.00018 0.00018 2.07439 A13 1.76390 0.00000 0.00000 0.00014 0.00014 1.76405 A14 1.59521 0.00000 0.00000 -0.00019 -0.00019 1.59502 A15 2.00170 0.00000 0.00000 -0.00003 -0.00003 2.00166 A16 1.80448 -0.00002 0.00000 -0.00016 -0.00016 1.80432 A17 1.59514 0.00000 0.00000 0.00010 0.00010 1.59524 A18 1.76402 0.00001 0.00000 -0.00010 -0.00010 1.76391 A19 2.07446 0.00001 0.00000 -0.00003 -0.00003 2.07443 A20 2.08798 0.00000 0.00000 0.00014 0.00014 2.08812 A21 2.00169 -0.00001 0.00000 -0.00003 -0.00003 2.00166 A22 2.12396 0.00000 0.00000 -0.00011 -0.00011 2.12385 A23 2.04987 0.00000 0.00000 0.00004 0.00004 2.04991 A24 2.04985 0.00000 0.00000 -0.00003 -0.00003 2.04982 A25 1.80427 0.00000 0.00000 0.00007 0.00007 1.80434 A26 1.59499 0.00000 0.00000 0.00006 0.00006 1.59506 A27 1.76416 0.00000 0.00000 0.00003 0.00003 1.76419 A28 2.07439 0.00001 0.00000 0.00006 0.00006 2.07446 A29 2.08808 0.00000 0.00000 -0.00010 -0.00010 2.08798 A30 2.00176 0.00000 0.00000 -0.00004 -0.00004 2.00171 D1 1.13014 0.00001 0.00000 0.00026 0.00026 1.13040 D2 -1.63796 0.00000 0.00000 0.00021 0.00021 -1.63776 D3 3.07211 0.00000 0.00000 0.00017 0.00017 3.07228 D4 0.30400 -0.00001 0.00000 0.00011 0.00011 0.30412 D5 -0.60061 0.00000 0.00000 -0.00003 -0.00003 -0.60063 D6 2.91447 -0.00001 0.00000 -0.00008 -0.00008 2.91439 D7 0.00025 0.00001 0.00000 -0.00072 -0.00072 -0.00047 D8 -2.09639 0.00000 0.00000 -0.00081 -0.00081 -2.09720 D9 2.17091 0.00001 0.00000 -0.00079 -0.00079 2.17012 D10 -2.17054 0.00000 0.00000 -0.00070 -0.00070 -2.17124 D11 2.01601 0.00000 0.00000 -0.00079 -0.00079 2.01522 D12 0.00012 0.00000 0.00000 -0.00077 -0.00077 -0.00064 D13 2.09678 0.00001 0.00000 -0.00069 -0.00069 2.09609 D14 0.00014 0.00000 0.00000 -0.00078 -0.00078 -0.00064 D15 -2.01574 0.00001 0.00000 -0.00076 -0.00076 -2.01650 D16 -1.13071 0.00000 0.00000 0.00071 0.00071 -1.13000 D17 -3.07239 0.00000 0.00000 0.00056 0.00056 -3.07183 D18 0.60048 0.00001 0.00000 0.00058 0.00058 0.60106 D19 1.63738 0.00001 0.00000 0.00076 0.00076 1.63815 D20 -0.30430 0.00000 0.00000 0.00062 0.00062 -0.30368 D21 -2.91462 0.00001 0.00000 0.00064 0.00064 -2.91398 D22 0.00074 -0.00001 0.00000 -0.00110 -0.00110 -0.00036 D23 2.09752 0.00000 0.00000 -0.00114 -0.00114 2.09639 D24 -2.16983 0.00000 0.00000 -0.00115 -0.00115 -2.17098 D25 2.17155 -0.00001 0.00000 -0.00119 -0.00119 2.17036 D26 -2.01485 0.00000 0.00000 -0.00122 -0.00122 -2.01607 D27 0.00098 -0.00001 0.00000 -0.00123 -0.00123 -0.00025 D28 -2.09579 -0.00001 0.00000 -0.00125 -0.00125 -2.09704 D29 0.00099 0.00000 0.00000 -0.00128 -0.00128 -0.00029 D30 2.01682 -0.00001 0.00000 -0.00130 -0.00130 2.01553 D31 1.12986 0.00000 0.00000 0.00056 0.00056 1.13042 D32 -1.63858 0.00001 0.00000 0.00085 0.00085 -1.63773 D33 -0.60137 0.00001 0.00000 0.00055 0.00055 -0.60082 D34 2.91338 0.00001 0.00000 0.00084 0.00084 2.91422 D35 3.07159 0.00000 0.00000 0.00038 0.00038 3.07198 D36 0.30315 0.00001 0.00000 0.00068 0.00068 0.30383 D37 -1.13028 0.00001 0.00000 0.00028 0.00028 -1.13000 D38 0.60063 0.00000 0.00000 0.00042 0.00042 0.60104 D39 -3.07209 0.00001 0.00000 0.00024 0.00024 -3.07185 D40 1.63817 0.00000 0.00000 0.00000 0.00000 1.63817 D41 -2.91411 0.00000 0.00000 0.00014 0.00014 -2.91398 D42 -0.30364 0.00000 0.00000 -0.00004 -0.00004 -0.30368 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002239 0.001800 NO RMS Displacement 0.000613 0.001200 YES Predicted change in Energy=-5.908560D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.167569 -2.414153 -2.463053 2 6 0 -0.182133 -1.920143 -1.630388 3 6 0 0.474519 -2.729464 -0.723724 4 6 0 -1.074522 -3.312261 0.632975 5 6 0 -2.194102 -2.676648 0.131970 6 6 0 -2.716832 -2.996164 -1.106219 7 1 0 -1.701320 -1.743736 -3.110330 8 1 0 -0.174169 -0.859770 -1.445694 9 1 0 -2.442462 -1.712752 0.541614 10 1 0 -2.665529 -4.014801 -1.443479 11 1 0 -3.549183 -2.437475 -1.491422 12 1 0 -1.078061 -3.418750 -2.832881 13 1 0 1.189383 -2.298792 -0.047841 14 1 0 0.665686 -3.753420 -0.986354 15 1 0 -0.921403 -4.350437 0.403257 16 1 0 -0.658005 -2.994116 1.570323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381470 0.000000 3 C 2.412703 1.381388 0.000000 4 C 3.225002 2.803063 2.140049 0.000000 5 C 2.803002 2.779609 2.802951 1.381473 0.000000 6 C 2.140082 2.803082 3.225236 2.412860 1.381467 7 H 1.073927 2.128210 3.376659 4.106760 3.409644 8 H 2.106648 1.076367 2.106607 3.338594 3.141687 9 H 3.338463 3.141606 3.338197 2.106665 1.076377 10 H 2.417745 3.254195 3.468435 2.708603 2.120127 11 H 2.572294 3.409394 4.106677 3.376723 2.128110 12 H 1.074244 2.120024 2.708166 3.467493 3.253707 13 H 3.376651 2.128118 1.073931 2.572139 3.409264 14 H 2.708338 2.120019 1.074247 2.417679 3.253994 15 H 3.467784 3.254007 2.417899 1.074255 2.120124 16 H 4.106596 3.409460 2.572022 1.073929 2.128201 6 7 8 9 10 6 C 0.000000 7 H 2.572217 0.000000 8 H 3.338346 2.425820 0.000000 9 H 2.106603 3.726519 3.134026 0.000000 10 H 1.074244 2.977554 4.020087 3.047915 0.000000 11 H 1.073929 2.552789 3.725851 2.425549 1.808619 12 H 2.417750 1.808619 3.047899 4.019856 2.192207 13 H 4.106703 4.247716 2.425706 3.725749 4.444417 14 H 3.468318 3.762024 3.047878 4.019900 3.372578 15 H 2.708531 4.443924 4.020166 3.047974 2.562238 16 H 3.376781 4.955852 3.726377 2.425783 3.762307 11 12 13 14 15 11 H 0.000000 12 H 2.978063 0.000000 13 H 4.955519 3.761922 0.000000 14 H 4.444314 2.561702 1.808592 0.000000 15 H 3.762241 3.371227 2.977945 2.192328 0.000000 16 H 4.247710 4.443531 2.552406 2.977465 1.808598 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 1.069596 -1.206668 0.178568 2 6 0 1.389830 -0.000481 -0.413905 3 6 0 1.070446 1.206035 0.178163 4 6 0 -1.069603 1.206726 0.178550 5 6 0 -1.389779 0.000509 -0.413900 6 6 0 -1.070486 -1.206134 0.178142 7 1 0 1.275778 -2.124340 -0.339780 8 1 0 1.567084 -0.000732 -1.475576 9 1 0 -1.566942 0.000704 -1.475597 10 1 0 -1.096778 -1.281037 1.249449 11 1 0 -1.277011 -2.123355 -0.340871 12 1 0 1.095429 -1.280900 1.249933 13 1 0 1.276896 2.123376 -0.340673 14 1 0 1.096681 1.280802 1.249484 15 1 0 -1.095647 1.281200 1.249905 16 1 0 -1.275509 2.124355 -0.339991 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349127 3.7585791 2.3801217 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8298981193 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Friday\boatTS_QST3_altgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000019 0.000376 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802470 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017637 0.000006766 0.000021116 2 6 -0.000051829 0.000011989 -0.000041796 3 6 0.000024672 -0.000032718 0.000034396 4 6 -0.000028147 0.000025815 -0.000016940 5 6 0.000017563 -0.000025287 -0.000000760 6 6 0.000025898 0.000012589 0.000018572 7 1 -0.000009285 0.000000923 0.000001871 8 1 0.000004686 0.000002410 -0.000003812 9 1 0.000005462 -0.000006411 0.000004431 10 1 -0.000002197 -0.000001075 0.000002264 11 1 -0.000002995 -0.000003330 -0.000011738 12 1 -0.000000975 0.000001624 -0.000012565 13 1 0.000003783 -0.000000945 0.000001726 14 1 0.000001678 0.000000088 0.000000794 15 1 -0.000002441 0.000007156 -0.000002630 16 1 -0.000003510 0.000000407 0.000005072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051829 RMS 0.000016322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051047 RMS 0.000008687 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.09155 0.00280 0.01206 0.01871 0.02010 Eigenvalues --- 0.02755 0.04111 0.05099 0.05261 0.06056 Eigenvalues --- 0.06176 0.06546 0.07347 0.07428 0.07597 Eigenvalues --- 0.08309 0.08494 0.08741 0.09066 0.09292 Eigenvalues --- 0.10617 0.10782 0.12439 0.15113 0.15805 Eigenvalues --- 0.16499 0.19200 0.24729 0.33710 0.33718 Eigenvalues --- 0.33883 0.34081 0.34578 0.34620 0.34988 Eigenvalues --- 0.35038 0.35180 0.35280 0.36941 0.40488 Eigenvalues --- 0.82630 0.857101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R7 R10 R5 D42 1 0.58390 -0.52901 0.23492 0.23063 0.14750 D17 D20 D35 D39 D4 1 -0.12543 -0.12414 0.11519 0.11239 -0.10862 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02100 -0.08887 0.00000 -0.09155 2 R2 -0.63184 0.58390 0.00000 0.00280 3 R3 0.00178 0.00447 0.00000 0.01206 4 R4 0.00131 -0.00337 0.00000 0.01871 5 R5 -0.02101 0.23063 0.00000 0.02010 6 R6 0.00000 0.00035 0.00000 0.02755 7 R7 0.63183 -0.52901 0.00000 0.04111 8 R8 -0.00178 0.00699 0.00000 0.05099 9 R9 -0.00131 0.00736 -0.00001 0.05261 10 R10 -0.02100 0.23492 0.00001 0.06056 11 R11 -0.00131 0.01004 0.00000 0.06176 12 R12 -0.00178 0.00499 0.00001 0.06546 13 R13 0.02101 -0.09418 0.00000 0.07347 14 R14 0.00000 0.00375 -0.00001 0.07428 15 R15 0.00131 -0.00051 0.00000 0.07597 16 R16 0.00178 0.00247 0.00000 0.08309 17 A1 0.12248 -0.09488 0.00000 0.08494 18 A2 0.02815 0.05241 0.00000 0.08741 19 A3 -0.03892 0.04435 0.00000 0.09066 20 A4 -0.05883 -0.02249 0.00000 0.09292 21 A5 0.00563 -0.07822 0.00000 0.10617 22 A6 -0.03008 0.00235 -0.00001 0.10782 23 A7 0.00003 -0.02248 0.00001 0.12439 24 A8 0.00459 -0.00269 0.00000 0.15113 25 A9 -0.00462 0.02564 0.00001 0.15805 26 A10 -0.12248 0.09692 0.00001 0.16499 27 A11 -0.02817 -0.04015 0.00000 0.19200 28 A12 0.03894 -0.04247 0.00000 0.24729 29 A13 0.05883 0.01528 0.00000 0.33710 30 A14 -0.00563 0.04751 0.00001 0.33718 31 A15 0.03008 0.00075 0.00000 0.33883 32 A16 -0.12248 0.10163 -0.00001 0.34081 33 A17 -0.00562 0.04424 0.00000 0.34578 34 A18 0.05882 0.01389 0.00000 0.34620 35 A19 0.03893 -0.04755 0.00000 0.34988 36 A20 -0.02817 -0.02870 0.00000 0.35038 37 A21 0.03007 -0.00661 0.00000 0.35180 38 A22 -0.00003 -0.01493 0.00001 0.35280 39 A23 -0.00459 0.02766 0.00002 0.36941 40 A24 0.00462 -0.00306 -0.00007 0.40488 41 A25 0.12248 -0.08567 -0.00001 0.82630 42 A26 0.00562 -0.08869 -0.00003 0.85710 43 A27 -0.05882 -0.01513 0.000001000.00000 44 A28 -0.03894 0.04396 0.000001000.00000 45 A29 0.02816 0.06008 0.000001000.00000 46 A30 -0.03008 -0.00917 0.000001000.00000 47 D1 0.06180 -0.03182 0.000001000.00000 48 D2 0.06274 -0.03887 0.000001000.00000 49 D3 0.08808 -0.10156 0.000001000.00000 50 D4 0.08902 -0.10862 0.000001000.00000 51 D5 -0.00510 0.10310 0.000001000.00000 52 D6 -0.00416 0.09604 0.000001000.00000 53 D7 -0.00002 -0.01522 0.000001000.00000 54 D8 0.01855 -0.02112 0.000001000.00000 55 D9 0.05520 0.01039 0.000001000.00000 56 D10 -0.05521 -0.02559 0.000001000.00000 57 D11 -0.03665 -0.03148 0.000001000.00000 58 D12 0.00000 0.00003 0.000001000.00000 59 D13 -0.01857 -0.00743 0.000001000.00000 60 D14 0.00000 -0.01332 0.000001000.00000 61 D15 0.03665 0.01819 0.000001000.00000 62 D16 0.06181 -0.05740 0.000001000.00000 63 D17 0.08809 -0.12543 0.000001000.00000 64 D18 -0.00510 0.04287 0.000001000.00000 65 D19 0.06274 -0.05611 0.000001000.00000 66 D20 0.08903 -0.12414 0.000001000.00000 67 D21 -0.00416 0.04415 0.000001000.00000 68 D22 0.00003 0.00232 0.000001000.00000 69 D23 0.01857 -0.01749 0.000001000.00000 70 D24 0.05522 -0.01250 0.000001000.00000 71 D25 -0.05519 0.00324 0.000001000.00000 72 D26 -0.03665 -0.01656 0.000001000.00000 73 D27 0.00000 -0.01157 0.000001000.00000 74 D28 -0.01854 0.01669 0.000001000.00000 75 D29 0.00000 -0.00312 0.000001000.00000 76 D30 0.03665 0.00188 0.000001000.00000 77 D31 -0.06181 0.04013 0.000001000.00000 78 D32 -0.06275 0.01127 0.000001000.00000 79 D33 0.00510 -0.05739 0.000001000.00000 80 D34 0.00416 -0.08625 0.000001000.00000 81 D35 -0.08808 0.11519 0.000001000.00000 82 D36 -0.08902 0.08633 0.000001000.00000 83 D37 -0.06181 0.06196 0.000001000.00000 84 D38 0.00510 -0.08006 0.000001000.00000 85 D39 -0.08808 0.11239 0.000001000.00000 86 D40 -0.06275 0.09707 0.000001000.00000 87 D41 0.00417 -0.04495 0.000001000.00000 88 D42 -0.08901 0.14750 0.000001000.00000 RFO step: Lambda0=3.943186055D-12 Lambda=-2.43018677D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012841 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61060 -0.00002 0.00000 -0.00002 -0.00002 2.61058 R2 4.04417 -0.00001 0.00000 -0.00001 -0.00001 4.04416 R3 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R4 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R5 2.61044 0.00005 0.00000 0.00011 0.00011 2.61056 R6 2.03404 0.00000 0.00000 0.00000 0.00000 2.03404 R7 4.04411 0.00000 0.00000 0.00000 0.00000 4.04411 R8 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R9 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R10 2.61061 -0.00004 0.00000 -0.00009 -0.00009 2.61052 R11 2.03005 -0.00001 0.00000 -0.00002 -0.00002 2.03003 R12 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R13 2.61059 -0.00001 0.00000 -0.00002 -0.00002 2.61057 R14 2.03406 -0.00001 0.00000 -0.00001 -0.00001 2.03404 R15 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 A1 1.80442 -0.00001 0.00000 -0.00003 -0.00003 1.80439 A2 2.08814 0.00000 0.00000 -0.00001 -0.00001 2.08813 A3 2.07428 0.00000 0.00000 0.00005 0.00005 2.07433 A4 1.76410 0.00000 0.00000 -0.00002 -0.00002 1.76408 A5 1.59506 0.00000 0.00000 0.00001 0.00001 1.59507 A6 2.00172 0.00000 0.00000 -0.00002 -0.00002 2.00169 A7 2.12372 0.00000 0.00000 0.00001 0.00001 2.12374 A8 2.04990 0.00000 0.00000 0.00000 0.00000 2.04990 A9 2.04995 0.00000 0.00000 -0.00002 -0.00002 2.04994 A10 1.80448 -0.00001 0.00000 -0.00004 -0.00004 1.80444 A11 2.08811 0.00000 0.00000 0.00001 0.00001 2.08811 A12 2.07439 0.00000 0.00000 0.00000 0.00000 2.07439 A13 1.76405 0.00000 0.00000 -0.00001 -0.00001 1.76404 A14 1.59502 0.00001 0.00000 0.00004 0.00004 1.59506 A15 2.00166 0.00000 0.00000 0.00000 0.00000 2.00166 A16 1.80432 0.00001 0.00000 0.00004 0.00004 1.80435 A17 1.59524 -0.00001 0.00000 -0.00007 -0.00007 1.59517 A18 1.76391 0.00000 0.00000 0.00007 0.00007 1.76398 A19 2.07443 0.00000 0.00000 -0.00003 -0.00003 2.07440 A20 2.08812 0.00000 0.00000 0.00000 0.00000 2.08812 A21 2.00166 0.00000 0.00000 0.00001 0.00001 2.00167 A22 2.12385 0.00000 0.00000 0.00000 0.00000 2.12385 A23 2.04991 -0.00001 0.00000 -0.00002 -0.00002 2.04989 A24 2.04982 0.00000 0.00000 0.00003 0.00003 2.04986 A25 1.80434 0.00001 0.00000 0.00003 0.00003 1.80437 A26 1.59506 0.00000 0.00000 0.00002 0.00002 1.59508 A27 1.76419 -0.00001 0.00000 -0.00008 -0.00008 1.76411 A28 2.07446 0.00000 0.00000 -0.00004 -0.00004 2.07442 A29 2.08798 0.00001 0.00000 0.00008 0.00008 2.08806 A30 2.00171 0.00000 0.00000 -0.00003 -0.00003 2.00169 D1 1.13040 0.00000 0.00000 -0.00009 -0.00009 1.13031 D2 -1.63776 0.00000 0.00000 -0.00007 -0.00007 -1.63783 D3 3.07228 -0.00001 0.00000 -0.00014 -0.00014 3.07213 D4 0.30412 -0.00001 0.00000 -0.00012 -0.00012 0.30399 D5 -0.60063 -0.00001 0.00000 -0.00010 -0.00010 -0.60074 D6 2.91439 0.00000 0.00000 -0.00008 -0.00008 2.91431 D7 -0.00047 0.00000 0.00000 0.00019 0.00019 -0.00028 D8 -2.09720 0.00000 0.00000 0.00022 0.00022 -2.09698 D9 2.17012 0.00000 0.00000 0.00025 0.00025 2.17038 D10 -2.17124 0.00000 0.00000 0.00022 0.00022 -2.17102 D11 2.01522 0.00000 0.00000 0.00025 0.00025 2.01547 D12 -0.00064 0.00000 0.00000 0.00028 0.00028 -0.00036 D13 2.09609 0.00000 0.00000 0.00024 0.00024 2.09633 D14 -0.00064 0.00000 0.00000 0.00027 0.00027 -0.00037 D15 -2.01650 0.00001 0.00000 0.00031 0.00031 -2.01619 D16 -1.13000 0.00000 0.00000 -0.00011 -0.00011 -1.13011 D17 -3.07183 0.00000 0.00000 -0.00007 -0.00007 -3.07190 D18 0.60106 0.00000 0.00000 -0.00009 -0.00009 0.60097 D19 1.63815 0.00000 0.00000 -0.00012 -0.00012 1.63802 D20 -0.30368 0.00000 0.00000 -0.00009 -0.00009 -0.30377 D21 -2.91398 0.00000 0.00000 -0.00010 -0.00010 -2.91408 D22 -0.00036 0.00000 0.00000 0.00019 0.00019 -0.00018 D23 2.09639 0.00000 0.00000 0.00014 0.00014 2.09653 D24 -2.17098 0.00000 0.00000 0.00014 0.00014 -2.17084 D25 2.17036 0.00000 0.00000 0.00017 0.00017 2.17054 D26 -2.01607 0.00000 0.00000 0.00013 0.00013 -2.01594 D27 -0.00025 0.00000 0.00000 0.00013 0.00013 -0.00013 D28 -2.09704 0.00000 0.00000 0.00018 0.00018 -2.09685 D29 -0.00029 0.00000 0.00000 0.00014 0.00014 -0.00015 D30 2.01553 0.00000 0.00000 0.00014 0.00014 2.01567 D31 1.13042 0.00000 0.00000 -0.00012 -0.00012 1.13031 D32 -1.63773 -0.00001 0.00000 -0.00015 -0.00015 -1.63788 D33 -0.60082 0.00000 0.00000 -0.00004 -0.00004 -0.60086 D34 2.91422 0.00000 0.00000 -0.00008 -0.00008 2.91414 D35 3.07198 0.00000 0.00000 -0.00001 -0.00001 3.07197 D36 0.30383 0.00000 0.00000 -0.00004 -0.00004 0.30378 D37 -1.13000 0.00000 0.00000 -0.00008 -0.00008 -1.13009 D38 0.60104 0.00000 0.00000 -0.00006 -0.00006 0.60099 D39 -3.07185 0.00000 0.00000 -0.00005 -0.00005 -3.07190 D40 1.63817 -0.00001 0.00000 -0.00006 -0.00006 1.63811 D41 -2.91398 0.00000 0.00000 -0.00003 -0.00003 -2.91401 D42 -0.30368 0.00000 0.00000 -0.00002 -0.00002 -0.30371 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000384 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-1.214903D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 1.3335 1.5042 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1401 6.0196 1.5481 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 1.5042 1.3335 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 1.5481 6.0196 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 1.5042 1.3335 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0743 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 1.3335 1.5042 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3856 28.1509 112.6751 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6417 121.8691 109.7837 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8476 121.6515 109.7347 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0757 145.4516 108.1906 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3903 96.0043 109.611 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6899 116.4789 106.6559 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6803 125.2858 125.2858 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4507 118.9809 115.7286 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4536 115.7286 118.981 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3892 112.675 28.1504 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6397 109.7837 121.869 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8539 109.7347 121.6516 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0724 108.1907 145.4516 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3878 109.6108 96.0047 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6868 106.656 116.4789 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3798 112.6751 28.1509 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.4008 109.611 96.0043 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0649 108.1906 145.4516 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8559 109.7347 121.6515 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6404 109.7837 121.8691 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6867 106.6559 116.4789 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6876 125.2858 125.2858 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4512 115.7286 118.9809 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4462 118.981 115.7286 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3812 28.1504 112.675 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3901 96.0047 109.6108 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0807 145.4516 108.1907 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8576 121.6516 109.7347 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6324 121.869 109.7837 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6898 116.4789 106.656 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7674 26.2096 118.5891 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8365 -152.9676 -60.6117 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0284 179.5641 -120.7581 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4246 0.3869 60.0411 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4138 -0.7188 -3.8446 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9824 -179.8959 176.9546 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0269 -179.9975 179.9999 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1608 22.8089 57.4968 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3388 -137.8094 -58.4388 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.4027 137.8119 58.4387 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4635 -19.3817 -64.0644 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0369 180.0 180.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.0973 -22.8052 -57.4969 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0365 -179.9988 -180.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5369 19.3829 64.0644 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7443 -118.5876 -26.2081 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0028 120.7596 -179.564 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4381 3.8459 0.7186 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.859 60.6134 152.9688 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3995 -60.0394 -0.3871 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9587 -176.9531 179.8956 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0208 179.9999 -179.9975 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1141 -57.4969 -22.8052 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3881 58.4387 137.8119 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3527 -58.4388 -137.8094 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.5124 64.0644 19.3829 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0146 180.0 180.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1514 57.4968 22.8089 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0165 -180.0 -179.9988 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4812 -64.0644 -19.3817 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7685 118.5891 26.2096 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8347 -60.6117 -152.9676 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4243 -3.8446 -0.7188 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9724 176.9546 -179.8959 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0113 -120.7581 179.5641 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.408 60.0411 0.3869 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7443 -26.2081 -118.5876 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4372 0.7186 3.8459 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.004 -179.564 120.7596 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.86 152.9688 60.6134 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9585 179.8956 -176.9531 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3998 -0.3871 -60.0394 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.167569 -2.414153 -2.463053 2 6 0 -0.182133 -1.920143 -1.630388 3 6 0 0.474519 -2.729464 -0.723724 4 6 0 -1.074522 -3.312261 0.632975 5 6 0 -2.194102 -2.676648 0.131970 6 6 0 -2.716832 -2.996164 -1.106219 7 1 0 -1.701320 -1.743736 -3.110330 8 1 0 -0.174169 -0.859770 -1.445694 9 1 0 -2.442462 -1.712752 0.541614 10 1 0 -2.665529 -4.014801 -1.443479 11 1 0 -3.549183 -2.437475 -1.491422 12 1 0 -1.078061 -3.418750 -2.832881 13 1 0 1.189383 -2.298792 -0.047841 14 1 0 0.665686 -3.753420 -0.986354 15 1 0 -0.921403 -4.350437 0.403257 16 1 0 -0.658005 -2.994116 1.570323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381470 0.000000 3 C 2.412703 1.381388 0.000000 4 C 3.225002 2.803063 2.140049 0.000000 5 C 2.803002 2.779609 2.802951 1.381473 0.000000 6 C 2.140082 2.803082 3.225236 2.412860 1.381467 7 H 1.073927 2.128210 3.376659 4.106760 3.409644 8 H 2.106648 1.076367 2.106607 3.338594 3.141687 9 H 3.338463 3.141606 3.338197 2.106665 1.076377 10 H 2.417745 3.254195 3.468435 2.708603 2.120127 11 H 2.572294 3.409394 4.106677 3.376723 2.128110 12 H 1.074244 2.120024 2.708166 3.467493 3.253707 13 H 3.376651 2.128118 1.073931 2.572139 3.409264 14 H 2.708338 2.120019 1.074247 2.417679 3.253994 15 H 3.467784 3.254007 2.417899 1.074255 2.120124 16 H 4.106596 3.409460 2.572022 1.073929 2.128201 6 7 8 9 10 6 C 0.000000 7 H 2.572217 0.000000 8 H 3.338346 2.425820 0.000000 9 H 2.106603 3.726519 3.134026 0.000000 10 H 1.074244 2.977554 4.020087 3.047915 0.000000 11 H 1.073929 2.552789 3.725851 2.425549 1.808619 12 H 2.417750 1.808619 3.047899 4.019856 2.192207 13 H 4.106703 4.247716 2.425706 3.725749 4.444417 14 H 3.468318 3.762024 3.047878 4.019900 3.372578 15 H 2.708531 4.443924 4.020166 3.047974 2.562238 16 H 3.376781 4.955852 3.726377 2.425783 3.762307 11 12 13 14 15 11 H 0.000000 12 H 2.978063 0.000000 13 H 4.955519 3.761922 0.000000 14 H 4.444314 2.561702 1.808592 0.000000 15 H 3.762241 3.371227 2.977945 2.192328 0.000000 16 H 4.247710 4.443531 2.552406 2.977465 1.808598 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 1.069596 -1.206668 0.178568 2 6 0 1.389830 -0.000481 -0.413905 3 6 0 1.070446 1.206035 0.178163 4 6 0 -1.069603 1.206726 0.178550 5 6 0 -1.389779 0.000509 -0.413900 6 6 0 -1.070486 -1.206134 0.178142 7 1 0 1.275778 -2.124340 -0.339780 8 1 0 1.567084 -0.000732 -1.475576 9 1 0 -1.566942 0.000704 -1.475597 10 1 0 -1.096778 -1.281037 1.249449 11 1 0 -1.277011 -2.123355 -0.340871 12 1 0 1.095429 -1.280900 1.249933 13 1 0 1.276896 2.123376 -0.340673 14 1 0 1.096681 1.280802 1.249484 15 1 0 -1.095647 1.281200 1.249905 16 1 0 -1.275509 2.124355 -0.339991 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349127 3.7585791 2.3801217 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03910 -0.94467 -0.87854 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66472 -0.62740 -0.61204 Alpha occ. eigenvalues -- -0.56348 -0.54064 -0.52287 -0.50444 -0.48521 Alpha occ. eigenvalues -- -0.47662 -0.31347 -0.29215 Alpha virt. eigenvalues -- 0.14564 0.17065 0.26439 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35700 0.37639 0.38688 Alpha virt. eigenvalues -- 0.38923 0.42535 0.43028 0.48105 0.53553 Alpha virt. eigenvalues -- 0.59314 0.63305 0.84103 0.87177 0.96815 Alpha virt. eigenvalues -- 0.96902 0.98632 1.00487 1.01014 1.07037 Alpha virt. eigenvalues -- 1.08304 1.09473 1.12984 1.16179 1.18650 Alpha virt. eigenvalues -- 1.25692 1.25784 1.31744 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36836 1.37296 1.37360 1.40831 1.41336 Alpha virt. eigenvalues -- 1.43861 1.46680 1.47396 1.61230 1.78590 Alpha virt. eigenvalues -- 1.84858 1.86653 1.97389 2.11063 2.63466 Alpha virt. eigenvalues -- 2.69566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342059 0.439230 -0.105822 -0.020011 -0.032988 0.081200 2 C 0.439230 5.281993 0.439224 -0.032990 -0.086022 -0.032979 3 C -0.105822 0.439224 5.342112 0.081164 -0.032989 -0.020005 4 C -0.020011 -0.032990 0.081164 5.342095 0.439242 -0.105780 5 C -0.032988 -0.086022 -0.032989 0.439242 5.281947 0.439211 6 C 0.081200 -0.032979 -0.020005 -0.105780 0.439211 5.342090 7 H 0.392458 -0.044222 0.003247 0.000120 0.000416 -0.009490 8 H -0.043465 0.407756 -0.043468 0.000475 -0.000293 0.000473 9 H 0.000475 -0.000292 0.000474 -0.043466 0.407756 -0.043478 10 H -0.016280 -0.000074 0.000332 0.000910 -0.054293 0.395183 11 H -0.009485 0.000417 0.000120 0.003247 -0.044240 0.392461 12 H 0.395189 -0.054317 0.000911 0.000333 -0.000076 -0.016284 13 H 0.003247 -0.044234 0.392465 -0.009489 0.000417 0.000120 14 H 0.000906 -0.054307 0.395194 -0.016281 -0.000076 0.000332 15 H 0.000333 -0.000074 -0.016275 0.395185 -0.054297 0.000909 16 H 0.000120 0.000417 -0.009493 0.392453 -0.044225 0.003246 7 8 9 10 11 12 1 C 0.392458 -0.043465 0.000475 -0.016280 -0.009485 0.395189 2 C -0.044222 0.407756 -0.000292 -0.000074 0.000417 -0.054317 3 C 0.003247 -0.043468 0.000474 0.000332 0.000120 0.000911 4 C 0.000120 0.000475 -0.043466 0.000910 0.003247 0.000333 5 C 0.000416 -0.000293 0.407756 -0.054293 -0.044240 -0.000076 6 C -0.009490 0.000473 -0.043478 0.395183 0.392461 -0.016284 7 H 0.468324 -0.002368 -0.000007 0.000226 -0.000080 -0.023481 8 H -0.002368 0.469744 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469752 0.002374 -0.002370 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477415 -0.023482 -0.001574 11 H -0.000080 -0.000007 -0.002370 -0.023482 0.468344 0.000227 12 H -0.023481 0.002374 -0.000006 -0.001574 0.000227 0.477449 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001746 15 H -0.000004 -0.000006 0.002373 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002369 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000906 0.000333 0.000120 2 C -0.044234 -0.054307 -0.000074 0.000417 3 C 0.392465 0.395194 -0.016275 -0.009493 4 C -0.009489 -0.016281 0.395185 0.392453 5 C 0.000417 -0.000076 -0.054297 -0.044225 6 C 0.000120 0.000332 0.000909 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002369 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001746 -0.000069 -0.000004 13 H 0.468338 -0.023484 0.000226 -0.000081 14 H -0.023484 0.477421 -0.001574 0.000226 15 H 0.000226 -0.001574 0.477428 -0.023485 16 H -0.000081 0.000226 -0.023485 0.468332 Mulliken charges: 1 1 C -0.427168 2 C -0.219525 3 C -0.427190 4 C -0.427207 5 C -0.219491 6 C -0.427211 7 H 0.214950 8 H 0.208754 9 H 0.208756 10 H 0.217629 11 H 0.214941 12 H 0.217612 13 H 0.214944 14 H 0.217631 15 H 0.217616 16 H 0.214958 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005394 2 C -0.010771 3 C 0.005385 4 C 0.005367 5 C -0.010735 6 C 0.005359 Electronic spatial extent (au): = 587.8086 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8231 YY= -35.7151 ZZ= -36.1430 XY= 0.0028 XZ= -0.0003 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9293 YY= 3.1786 ZZ= 2.7507 XY= 0.0028 XZ= -0.0003 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0010 YYY= 0.0012 ZZZ= 1.4128 XYY= 0.0004 XXY= -0.0016 XXZ= -2.2482 XZZ= -0.0005 YZZ= 0.0002 YYZ= -1.4210 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1983 YYYY= -307.7763 ZZZZ= -89.1405 XXXY= 0.0198 XXXZ= -0.0024 YYYX= 0.0022 YYYZ= 0.0005 ZZZX= -0.0011 ZZZY= 0.0006 XXYY= -116.4735 XXZZ= -76.0011 YYZZ= -68.2312 XXYZ= 0.0018 YYXZ= -0.0010 ZZXY= 0.0039 N-N= 2.288298981193D+02 E-N=-9.960053161777D+02 KE= 2.312134962335D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RHF|3-21G|C6H10|FV611|18-Mar-2014|0 ||# opt=qst3 freq hf/3-21g geom=connectivity||Title Card Required||0,1 |C,-1.1675685188,-2.4141531233,-2.4630525232|C,-0.1821331316,-1.920142 8164,-1.6303875742|C,0.4745185142,-2.7294641474,-0.7237236019|C,-1.074 5221965,-3.312261122,0.6329747225|C,-2.1941020245,-2.6766482026,0.1319 701872|C,-2.716831964,-2.9961636267,-1.1062192895|H,-1.7013203919,-1.7 437359902,-3.110330281|H,-0.1741690742,-0.8597703444,-1.4456936005|H,- 2.4424622525,-1.7127517838,0.5416135895|H,-2.6655293017,-4.0148013948, -1.4434794379|H,-3.5491831701,-2.4374750431,-1.4914222389|H,-1.0780605 389,-3.418750289,-2.8328813469|H,1.1893834739,-2.298792364,-0.04784146 22|H,0.6656859768,-3.7534202004,-0.9863539104|H,-0.9214033152,-4.35043 70071,0.4032569866|H,-0.6580049551,-2.9941163848,1.5703226507||Version =EM64W-G09RevD.01|State=1-A|HF=-231.6028025|RMSD=5.826e-009|RMSF=1.632 e-005|Dipole=0.0070781,-0.0593989,-0.0174101|Quadrupole=-1.1890698,1.5 727271,-0.3836573,-1.2996046,3.1177678,1.0832789|PG=C01 [X(C6H10)]||@ DEFINE YOUR TERMS, YOU WILL PERMIT ME AGAIN TO SAY, OR WE SHALL NEVER UNDERSTAND ONE ANOTHER. -- VOLTAIRE Job cpu time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 18 19:37:58 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Friday\boatTS_QST3_altgeometry.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1675685188,-2.4141531233,-2.4630525232 C,0,-0.1821331316,-1.9201428164,-1.6303875742 C,0,0.4745185142,-2.7294641474,-0.7237236019 C,0,-1.0745221965,-3.312261122,0.6329747225 C,0,-2.1941020245,-2.6766482026,0.1319701872 C,0,-2.716831964,-2.9961636267,-1.1062192895 H,0,-1.7013203919,-1.7437359902,-3.110330281 H,0,-0.1741690742,-0.8597703444,-1.4456936005 H,0,-2.4424622525,-1.7127517838,0.5416135895 H,0,-2.6655293017,-4.0148013948,-1.4434794379 H,0,-3.5491831701,-2.4374750431,-1.4914222389 H,0,-1.0780605389,-3.418750289,-2.8328813469 H,0,1.1893834739,-2.298792364,-0.0478414622 H,0,0.6656859768,-3.7534202004,-0.9863539104 H,0,-0.9214033152,-4.3504370071,0.4032569866 H,0,-0.6580049551,-2.9941163848,1.5703226507 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1401 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0739 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3814 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0764 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.14 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3815 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.0739 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3815 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 103.3856 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.6417 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8476 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 101.0757 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 91.3903 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 114.6899 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.6803 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 117.4507 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 117.4536 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 103.3892 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.6397 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8539 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 101.0724 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 91.3878 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 114.6868 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 103.3798 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 91.4008 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 101.0649 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8559 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.6404 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 114.6867 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 121.6876 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 117.4512 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 117.4462 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 103.3812 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 91.3901 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 101.0807 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8576 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.6324 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 114.6898 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 64.7674 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -93.8365 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 176.0284 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 17.4246 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -34.4138 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 166.9824 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0269 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) -120.1608 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 124.3388 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) -124.4027 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) 115.4635 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) -0.0369 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) 120.0973 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) -0.0365 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) -115.5369 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -64.7443 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -176.0028 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 34.4381 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 93.859 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -17.3995 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -166.9587 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -0.0208 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) 120.1141 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) -124.3881 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) 124.3527 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) -115.5124 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) -0.0146 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) -120.1514 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -0.0165 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) 115.4812 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 64.7685 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -93.8347 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -34.4243 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 166.9724 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 176.0113 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 17.408 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -64.7443 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 34.4372 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -176.004 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 93.86 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -166.9585 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -17.3998 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.167569 -2.414153 -2.463053 2 6 0 -0.182133 -1.920143 -1.630388 3 6 0 0.474519 -2.729464 -0.723724 4 6 0 -1.074522 -3.312261 0.632975 5 6 0 -2.194102 -2.676648 0.131970 6 6 0 -2.716832 -2.996164 -1.106219 7 1 0 -1.701320 -1.743736 -3.110330 8 1 0 -0.174169 -0.859770 -1.445694 9 1 0 -2.442462 -1.712752 0.541614 10 1 0 -2.665529 -4.014801 -1.443479 11 1 0 -3.549183 -2.437475 -1.491422 12 1 0 -1.078061 -3.418750 -2.832881 13 1 0 1.189383 -2.298792 -0.047841 14 1 0 0.665686 -3.753420 -0.986354 15 1 0 -0.921403 -4.350437 0.403257 16 1 0 -0.658005 -2.994116 1.570323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381470 0.000000 3 C 2.412703 1.381388 0.000000 4 C 3.225002 2.803063 2.140049 0.000000 5 C 2.803002 2.779609 2.802951 1.381473 0.000000 6 C 2.140082 2.803082 3.225236 2.412860 1.381467 7 H 1.073927 2.128210 3.376659 4.106760 3.409644 8 H 2.106648 1.076367 2.106607 3.338594 3.141687 9 H 3.338463 3.141606 3.338197 2.106665 1.076377 10 H 2.417745 3.254195 3.468435 2.708603 2.120127 11 H 2.572294 3.409394 4.106677 3.376723 2.128110 12 H 1.074244 2.120024 2.708166 3.467493 3.253707 13 H 3.376651 2.128118 1.073931 2.572139 3.409264 14 H 2.708338 2.120019 1.074247 2.417679 3.253994 15 H 3.467784 3.254007 2.417899 1.074255 2.120124 16 H 4.106596 3.409460 2.572022 1.073929 2.128201 6 7 8 9 10 6 C 0.000000 7 H 2.572217 0.000000 8 H 3.338346 2.425820 0.000000 9 H 2.106603 3.726519 3.134026 0.000000 10 H 1.074244 2.977554 4.020087 3.047915 0.000000 11 H 1.073929 2.552789 3.725851 2.425549 1.808619 12 H 2.417750 1.808619 3.047899 4.019856 2.192207 13 H 4.106703 4.247716 2.425706 3.725749 4.444417 14 H 3.468318 3.762024 3.047878 4.019900 3.372578 15 H 2.708531 4.443924 4.020166 3.047974 2.562238 16 H 3.376781 4.955852 3.726377 2.425783 3.762307 11 12 13 14 15 11 H 0.000000 12 H 2.978063 0.000000 13 H 4.955519 3.761922 0.000000 14 H 4.444314 2.561702 1.808592 0.000000 15 H 3.762241 3.371227 2.977945 2.192328 0.000000 16 H 4.247710 4.443531 2.552406 2.977465 1.808598 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 1.069596 -1.206668 0.178568 2 6 0 1.389830 -0.000481 -0.413905 3 6 0 1.070446 1.206035 0.178163 4 6 0 -1.069603 1.206726 0.178550 5 6 0 -1.389779 0.000509 -0.413900 6 6 0 -1.070486 -1.206134 0.178142 7 1 0 1.275778 -2.124340 -0.339780 8 1 0 1.567084 -0.000732 -1.475576 9 1 0 -1.566942 0.000704 -1.475597 10 1 0 -1.096778 -1.281037 1.249449 11 1 0 -1.277011 -2.123355 -0.340871 12 1 0 1.095429 -1.280900 1.249933 13 1 0 1.276896 2.123376 -0.340673 14 1 0 1.096681 1.280802 1.249484 15 1 0 -1.095647 1.281200 1.249905 16 1 0 -1.275509 2.124355 -0.339991 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5349127 3.7585791 2.3801217 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8298981193 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\fv611\Desktop\Physical\Friday\boatTS_QST3_altgeometry.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724547. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602802470 A.U. after 1 cycles NFock= 1 Conv=0.62D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700475. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.24D-03 6.13D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.97D-05 1.01D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.55D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.92D-11 2.62D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.06D-13 3.04D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.88D-14 4.57D-08. InvSVY: IOpt=1 It= 1 EMax= 7.01D-16 Solved reduced A of dimension 31 with 3 vectors. 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 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. Keep R1 ints in memory in canonical form, NReq=4700843. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.62D-02 9.31D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.30D-03 1.52D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.72D-05 1.44D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.50D-07 9.92D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 6.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 6.54D-12 4.62D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.62D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 297 with 51 vectors. Isotropic polarizability for W= 0.000000 62.77 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16864 -11.16836 -11.15179 Alpha occ. eigenvalues -- -11.15089 -1.09238 -1.03910 -0.94467 -0.87854 Alpha occ. eigenvalues -- -0.77584 -0.72506 -0.66472 -0.62740 -0.61204 Alpha occ. eigenvalues -- -0.56348 -0.54064 -0.52287 -0.50444 -0.48521 Alpha occ. eigenvalues -- -0.47662 -0.31347 -0.29215 Alpha virt. eigenvalues -- 0.14564 0.17065 0.26439 0.28741 0.30577 Alpha virt. eigenvalues -- 0.31835 0.34069 0.35700 0.37639 0.38688 Alpha virt. eigenvalues -- 0.38923 0.42535 0.43028 0.48105 0.53553 Alpha virt. eigenvalues -- 0.59314 0.63305 0.84103 0.87177 0.96815 Alpha virt. eigenvalues -- 0.96902 0.98632 1.00487 1.01014 1.07037 Alpha virt. eigenvalues -- 1.08304 1.09473 1.12984 1.16179 1.18650 Alpha virt. eigenvalues -- 1.25692 1.25784 1.31744 1.32585 1.32651 Alpha virt. eigenvalues -- 1.36836 1.37296 1.37360 1.40831 1.41336 Alpha virt. eigenvalues -- 1.43861 1.46680 1.47396 1.61230 1.78590 Alpha virt. eigenvalues -- 1.84858 1.86653 1.97389 2.11063 2.63466 Alpha virt. eigenvalues -- 2.69566 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342059 0.439230 -0.105822 -0.020011 -0.032988 0.081200 2 C 0.439230 5.281993 0.439224 -0.032990 -0.086022 -0.032979 3 C -0.105822 0.439224 5.342112 0.081164 -0.032989 -0.020005 4 C -0.020011 -0.032990 0.081164 5.342095 0.439242 -0.105780 5 C -0.032988 -0.086022 -0.032989 0.439242 5.281947 0.439211 6 C 0.081200 -0.032979 -0.020005 -0.105780 0.439211 5.342090 7 H 0.392458 -0.044222 0.003247 0.000120 0.000416 -0.009490 8 H -0.043465 0.407756 -0.043468 0.000475 -0.000293 0.000473 9 H 0.000475 -0.000292 0.000474 -0.043466 0.407756 -0.043478 10 H -0.016280 -0.000074 0.000332 0.000910 -0.054293 0.395183 11 H -0.009485 0.000417 0.000120 0.003247 -0.044240 0.392461 12 H 0.395189 -0.054317 0.000911 0.000333 -0.000076 -0.016284 13 H 0.003247 -0.044234 0.392465 -0.009489 0.000417 0.000120 14 H 0.000906 -0.054307 0.395194 -0.016281 -0.000076 0.000332 15 H 0.000333 -0.000074 -0.016275 0.395185 -0.054297 0.000909 16 H 0.000120 0.000417 -0.009493 0.392453 -0.044225 0.003246 7 8 9 10 11 12 1 C 0.392458 -0.043465 0.000475 -0.016280 -0.009485 0.395189 2 C -0.044222 0.407756 -0.000292 -0.000074 0.000417 -0.054317 3 C 0.003247 -0.043468 0.000474 0.000332 0.000120 0.000911 4 C 0.000120 0.000475 -0.043466 0.000910 0.003247 0.000333 5 C 0.000416 -0.000293 0.407756 -0.054293 -0.044240 -0.000076 6 C -0.009490 0.000473 -0.043478 0.395183 0.392461 -0.016284 7 H 0.468324 -0.002368 -0.000007 0.000226 -0.000080 -0.023481 8 H -0.002368 0.469744 0.000041 -0.000006 -0.000007 0.002374 9 H -0.000007 0.000041 0.469752 0.002374 -0.002370 -0.000006 10 H 0.000226 -0.000006 0.002374 0.477415 -0.023482 -0.001574 11 H -0.000080 -0.000007 -0.002370 -0.023482 0.468344 0.000227 12 H -0.023481 0.002374 -0.000006 -0.001574 0.000227 0.477449 13 H -0.000059 -0.002370 -0.000007 -0.000004 -0.000001 -0.000029 14 H -0.000029 0.002374 -0.000006 -0.000069 -0.000004 0.001746 15 H -0.000004 -0.000006 0.002373 0.001744 -0.000029 -0.000069 16 H -0.000001 -0.000007 -0.002369 -0.000029 -0.000059 -0.000004 13 14 15 16 1 C 0.003247 0.000906 0.000333 0.000120 2 C -0.044234 -0.054307 -0.000074 0.000417 3 C 0.392465 0.395194 -0.016275 -0.009493 4 C -0.009489 -0.016281 0.395185 0.392453 5 C 0.000417 -0.000076 -0.054297 -0.044225 6 C 0.000120 0.000332 0.000909 0.003246 7 H -0.000059 -0.000029 -0.000004 -0.000001 8 H -0.002370 0.002374 -0.000006 -0.000007 9 H -0.000007 -0.000006 0.002373 -0.002369 10 H -0.000004 -0.000069 0.001744 -0.000029 11 H -0.000001 -0.000004 -0.000029 -0.000059 12 H -0.000029 0.001746 -0.000069 -0.000004 13 H 0.468338 -0.023484 0.000226 -0.000081 14 H -0.023484 0.477421 -0.001574 0.000226 15 H 0.000226 -0.001574 0.477428 -0.023485 16 H -0.000081 0.000226 -0.023485 0.468332 Mulliken charges: 1 1 C -0.427168 2 C -0.219525 3 C -0.427190 4 C -0.427207 5 C -0.219491 6 C -0.427211 7 H 0.214950 8 H 0.208754 9 H 0.208756 10 H 0.217629 11 H 0.214941 12 H 0.217612 13 H 0.214944 14 H 0.217631 15 H 0.217616 16 H 0.214958 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005394 2 C -0.010771 3 C 0.005385 4 C 0.005367 5 C -0.010735 6 C 0.005359 APT charges: 1 1 C 0.064446 2 C -0.168922 3 C 0.064387 4 C 0.064366 5 C -0.168848 6 C 0.064349 7 H 0.004930 8 H 0.022898 9 H 0.022885 10 H 0.003696 11 H 0.004911 12 H 0.003667 13 H 0.004922 14 H 0.003689 15 H 0.003681 16 H 0.004942 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.073044 2 C -0.146024 3 C 0.072998 4 C 0.072989 5 C -0.145963 6 C 0.072956 Electronic spatial extent (au): = 587.8086 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.1584 Tot= 0.1584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.8231 YY= -35.7151 ZZ= -36.1430 XY= 0.0028 XZ= -0.0003 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9293 YY= 3.1786 ZZ= 2.7507 XY= 0.0028 XZ= -0.0003 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0010 YYY= 0.0012 ZZZ= 1.4128 XYY= 0.0004 XXY= -0.0016 XXZ= -2.2482 XZZ= -0.0005 YZZ= 0.0002 YYZ= -1.4210 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -435.1983 YYYY= -307.7763 ZZZZ= -89.1405 XXXY= 0.0198 XXXZ= -0.0024 YYYX= 0.0022 YYYZ= 0.0005 ZZZX= -0.0011 ZZZY= 0.0006 XXYY= -116.4735 XXZZ= -76.0011 YYZZ= -68.2312 XXYZ= 0.0018 YYXZ= -0.0010 ZZXY= 0.0039 N-N= 2.288298981193D+02 E-N=-9.960053159632D+02 KE= 2.312134961602D+02 Exact polarizability: 63.751 0.005 74.238 -0.001 0.001 50.335 Approx polarizability: 59.560 0.006 74.160 -0.001 0.001 47.596 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 --- -839.9512 -0.4148 -0.0005 -0.0004 0.0005 1.4035 Low frequencies --- 2.9592 155.2986 381.9449 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.2454027 1.1574501 0.3270699 Diagonal vibrational hyperpolarizability: 0.0160384 -0.0039309 -0.5224349 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 -- -839.9512 155.2985 381.9449 Red. masses -- 8.4539 2.2249 5.3917 Frc consts -- 3.5141 0.0316 0.4634 IR Inten -- 1.6181 0.0000 0.0608 Raman Activ -- 27.0097 0.1942 42.1192 Depolar (P) -- 0.7500 0.7500 0.1869 Depolar (U) -- 0.8571 0.8571 0.3149 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.06 -0.03 -0.01 0.04 0.16 0.28 -0.01 0.00 2 6 0.00 -0.12 0.00 0.00 -0.04 0.00 0.19 0.00 0.00 3 6 -0.40 0.06 0.03 0.01 0.04 -0.16 0.29 0.01 0.00 4 6 0.40 0.06 0.03 0.01 -0.04 0.16 -0.29 0.01 0.00 5 6 0.00 -0.12 0.00 0.00 0.04 0.00 -0.19 0.00 0.00 6 6 -0.40 0.06 -0.03 -0.01 -0.04 -0.16 -0.29 -0.01 0.00 7 1 0.02 -0.01 -0.03 0.05 -0.04 0.33 0.28 -0.02 0.01 8 1 0.00 -0.05 0.00 0.00 -0.19 0.00 0.36 0.00 0.03 9 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.36 0.00 0.03 10 1 0.27 0.06 -0.03 -0.12 -0.22 -0.17 -0.08 0.00 0.00 11 1 -0.02 -0.01 -0.03 0.05 0.04 -0.33 -0.28 -0.02 0.01 12 1 -0.27 0.06 -0.03 -0.12 0.22 0.17 0.08 0.00 0.00 13 1 -0.02 -0.01 0.03 -0.05 -0.04 -0.33 0.28 0.02 0.01 14 1 0.27 0.06 0.03 0.12 0.22 -0.17 0.08 0.00 0.00 15 1 -0.27 0.06 0.03 0.12 -0.22 0.17 -0.08 0.00 0.00 16 1 0.02 -0.01 0.03 -0.05 0.04 0.33 -0.28 0.02 0.01 4 5 6 A A A Frequencies -- 395.2025 441.8585 459.2615 Red. masses -- 4.5462 2.1412 2.1537 Frc consts -- 0.4184 0.2463 0.2676 IR Inten -- 0.0000 12.2101 0.0069 Raman Activ -- 21.0856 18.1863 1.7879 Depolar (P) -- 0.7500 0.7500 0.1173 Depolar (U) -- 0.8571 0.8571 0.2099 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.16 -0.04 -0.08 0.00 -0.09 -0.07 -0.04 -0.05 2 6 0.00 0.14 0.00 0.15 0.00 0.01 0.14 0.00 0.11 3 6 0.21 0.16 0.04 -0.08 0.00 -0.09 -0.07 0.04 -0.05 4 6 0.21 -0.16 -0.04 -0.08 0.00 0.09 0.07 0.05 -0.05 5 6 0.00 -0.14 0.00 0.15 0.00 -0.01 -0.14 0.00 0.12 6 6 -0.21 -0.16 0.04 -0.08 0.00 0.09 0.07 -0.05 -0.05 7 1 -0.23 0.16 -0.04 -0.04 0.00 -0.09 0.03 0.02 -0.13 8 1 0.00 0.17 0.00 0.54 0.00 0.07 0.48 0.00 0.17 9 1 0.00 -0.17 0.00 0.54 0.00 -0.07 -0.47 0.00 0.18 10 1 -0.22 -0.16 0.04 -0.24 0.06 0.09 0.18 -0.22 -0.06 11 1 -0.23 -0.16 0.04 -0.04 0.00 0.09 -0.03 0.02 -0.15 12 1 -0.22 0.17 -0.04 -0.24 -0.06 -0.09 -0.18 -0.19 -0.06 13 1 0.23 0.16 0.04 -0.04 0.00 -0.09 0.03 -0.02 -0.13 14 1 0.22 0.16 0.04 -0.24 0.06 -0.09 -0.18 0.19 -0.06 15 1 0.22 -0.17 -0.04 -0.24 -0.06 0.09 0.18 0.22 -0.06 16 1 0.23 -0.16 -0.04 -0.04 0.00 0.09 -0.03 -0.02 -0.15 7 8 9 A A A Frequencies -- 459.7856 494.2068 858.4386 Red. masses -- 1.7183 1.8143 1.4368 Frc consts -- 0.2140 0.2611 0.6238 IR Inten -- 2.7703 0.0413 0.1265 Raman Activ -- 0.6427 8.2020 5.1409 Depolar (P) -- 0.7464 0.1988 0.7302 Depolar (U) -- 0.8548 0.3316 0.8440 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 -0.03 -0.05 0.09 0.02 0.00 0.04 0.01 2 6 -0.02 0.00 0.12 0.10 0.00 -0.08 0.13 0.00 0.00 3 6 0.01 0.09 -0.03 -0.05 -0.09 0.02 0.00 -0.03 0.01 4 6 0.02 -0.09 0.03 0.05 -0.08 0.02 0.00 -0.03 0.01 5 6 -0.03 0.00 -0.12 -0.10 0.00 -0.08 -0.13 0.00 0.00 6 6 0.02 0.09 0.03 0.05 0.08 0.02 0.00 0.04 0.01 7 1 -0.03 0.04 -0.28 0.01 -0.03 0.25 -0.38 0.03 -0.13 8 1 -0.12 0.00 0.10 0.31 0.00 -0.04 -0.23 0.00 -0.07 9 1 -0.15 0.00 -0.09 -0.31 0.00 -0.04 0.23 0.00 -0.07 10 1 0.09 0.36 0.05 0.12 0.32 0.04 -0.21 -0.08 0.00 11 1 -0.04 -0.04 0.27 -0.01 -0.03 0.25 0.38 0.03 -0.13 12 1 0.08 -0.37 -0.05 -0.12 0.32 0.04 0.21 -0.08 0.00 13 1 -0.03 -0.04 -0.28 0.01 0.03 0.25 -0.38 -0.03 -0.13 14 1 0.08 0.37 -0.05 -0.12 -0.32 0.04 0.21 0.08 0.00 15 1 0.09 -0.36 0.05 0.12 -0.32 0.04 -0.21 0.08 0.00 16 1 -0.03 0.04 0.27 -0.01 0.03 0.25 0.38 -0.03 -0.13 10 11 12 A A A Frequencies -- 865.3967 872.0454 886.0341 Red. masses -- 1.2602 1.4577 1.0882 Frc consts -- 0.5560 0.6531 0.5033 IR Inten -- 15.9235 71.7847 7.3808 Raman Activ -- 1.1366 6.2489 0.6243 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.03 -0.03 0.03 0.02 0.01 0.02 0.03 2 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 3 6 0.04 0.03 0.03 -0.03 -0.03 0.02 -0.01 0.02 -0.03 4 6 -0.04 0.03 0.03 -0.03 0.03 -0.02 0.01 0.02 -0.03 5 6 0.00 -0.06 0.00 0.13 0.00 0.00 0.00 -0.01 0.00 6 6 0.04 0.03 -0.03 -0.03 -0.03 -0.02 -0.01 0.02 0.03 7 1 -0.29 -0.06 0.04 -0.38 -0.01 -0.04 -0.37 0.07 -0.20 8 1 0.00 -0.06 0.00 -0.39 0.00 -0.09 0.00 -0.09 0.00 9 1 0.00 -0.06 0.00 -0.39 0.00 0.09 0.00 -0.09 0.00 10 1 0.37 0.12 -0.03 0.12 0.02 -0.02 -0.18 -0.18 0.01 11 1 0.29 -0.06 0.04 -0.38 0.01 0.04 0.37 0.07 -0.20 12 1 -0.37 0.12 -0.03 0.12 -0.02 0.02 0.18 -0.18 0.02 13 1 0.29 -0.06 -0.04 -0.38 0.01 -0.04 0.37 0.07 0.20 14 1 0.37 0.12 0.03 0.12 0.02 0.02 -0.18 -0.18 -0.02 15 1 -0.37 0.12 0.03 0.12 -0.02 -0.02 0.18 -0.18 -0.02 16 1 -0.29 -0.06 -0.04 -0.38 -0.01 0.04 -0.37 0.07 0.20 13 14 15 A A A Frequencies -- 981.2246 1085.2293 1105.8255 Red. masses -- 1.2294 1.0423 1.8280 Frc consts -- 0.6974 0.7233 1.3171 IR Inten -- 0.0000 0.0000 2.6507 Raman Activ -- 0.7801 3.8296 7.1398 Depolar (P) -- 0.7500 0.7500 0.0481 Depolar (U) -- 0.8571 0.8571 0.0918 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.07 0.01 -0.01 -0.02 -0.04 -0.11 -0.01 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.11 0.00 -0.02 3 6 0.00 0.03 -0.07 -0.01 -0.01 0.02 -0.04 0.11 -0.01 4 6 0.00 -0.03 0.07 -0.01 0.01 -0.02 0.04 0.11 -0.01 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.11 0.00 -0.02 6 6 0.00 -0.03 -0.07 0.01 0.01 0.02 0.04 -0.11 -0.01 7 1 -0.27 0.11 -0.19 -0.25 -0.15 0.14 0.18 -0.20 0.23 8 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.41 0.00 -0.11 9 1 0.00 0.14 0.00 0.00 -0.19 0.00 0.41 0.00 -0.11 10 1 0.27 0.20 -0.04 0.24 -0.26 0.01 -0.09 0.07 0.01 11 1 -0.27 -0.11 0.19 -0.25 0.15 -0.14 -0.18 -0.20 0.23 12 1 0.27 -0.20 0.04 0.24 0.26 -0.01 0.09 0.07 0.01 13 1 0.27 0.11 0.19 0.25 -0.15 -0.14 0.18 0.20 0.23 14 1 -0.27 -0.20 -0.04 -0.24 0.26 0.01 0.09 -0.07 0.01 15 1 -0.27 0.20 0.04 -0.24 -0.26 -0.01 -0.09 -0.07 0.01 16 1 0.27 -0.11 -0.19 0.25 0.15 0.14 -0.18 0.20 0.23 16 17 18 A A A Frequencies -- 1119.2869 1131.1324 1160.6744 Red. masses -- 1.0767 1.9131 1.2594 Frc consts -- 0.7947 1.4421 0.9996 IR Inten -- 0.2043 26.4792 0.1538 Raman Activ -- 0.0001 0.1133 19.3106 Depolar (P) -- 0.7500 0.7500 0.3198 Depolar (U) -- 0.8571 0.8571 0.4847 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.03 -0.01 0.14 0.01 -0.03 0.06 0.00 2 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.03 0.00 0.02 3 6 0.01 0.02 -0.03 -0.01 -0.14 0.01 -0.03 -0.06 0.00 4 6 -0.01 0.02 -0.03 -0.01 0.14 -0.01 0.03 -0.06 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 -0.03 -0.03 0.00 0.02 6 6 0.01 0.02 0.03 -0.01 -0.14 -0.01 0.03 0.06 0.00 7 1 0.19 0.17 -0.15 0.05 0.32 -0.27 0.36 0.20 -0.10 8 1 0.00 -0.26 0.00 0.18 0.00 0.07 -0.13 0.00 0.00 9 1 0.00 -0.26 0.00 0.18 0.00 -0.07 0.13 0.00 0.00 10 1 0.25 -0.25 0.01 0.17 0.08 0.01 -0.24 -0.03 -0.01 11 1 -0.19 0.17 -0.15 0.05 -0.32 0.27 -0.36 0.20 -0.10 12 1 -0.25 -0.25 0.01 0.17 -0.08 -0.01 0.24 -0.03 -0.01 13 1 -0.19 0.17 0.15 0.05 -0.32 -0.27 0.36 -0.20 -0.10 14 1 0.25 -0.25 -0.01 0.17 0.08 -0.01 0.24 0.03 -0.01 15 1 -0.25 -0.25 -0.01 0.18 -0.08 0.01 -0.24 0.03 -0.01 16 1 0.19 0.17 0.15 0.05 0.32 0.27 -0.36 -0.20 -0.10 19 20 21 A A A Frequencies -- 1162.5626 1188.2169 1198.1268 Red. masses -- 1.2212 1.2189 1.2364 Frc consts -- 0.9725 1.0139 1.0457 IR Inten -- 31.5022 0.0000 0.0000 Raman Activ -- 2.9753 5.4212 6.9389 Depolar (P) -- 0.7499 0.1502 0.7500 Depolar (U) -- 0.8571 0.2611 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 -0.02 -0.04 0.02 -0.07 -0.01 0.00 2 6 -0.06 0.00 -0.04 -0.03 0.00 -0.05 0.00 -0.01 0.00 3 6 0.03 0.02 0.03 -0.02 0.04 0.02 0.07 -0.01 0.00 4 6 0.03 -0.02 -0.03 0.02 0.04 0.02 0.07 0.01 0.00 5 6 -0.06 0.00 0.04 0.03 0.00 -0.05 0.00 0.01 0.00 6 6 0.03 0.02 -0.03 0.02 -0.04 0.02 -0.07 0.01 0.00 7 1 -0.35 -0.07 -0.02 -0.03 -0.06 0.02 0.33 0.05 0.04 8 1 0.46 0.00 0.05 0.44 0.00 0.03 0.00 -0.02 0.00 9 1 0.46 0.00 -0.05 -0.44 0.00 0.03 0.00 0.02 0.00 10 1 0.09 0.02 -0.03 -0.38 -0.02 0.03 0.36 -0.02 0.00 11 1 -0.35 0.07 0.02 0.03 -0.05 0.02 0.33 -0.05 -0.04 12 1 0.09 -0.02 0.03 0.38 -0.02 0.03 0.36 0.02 0.00 13 1 -0.35 0.07 -0.02 -0.03 0.06 0.02 -0.33 0.05 -0.04 14 1 0.09 0.02 0.03 0.38 0.02 0.03 -0.36 0.02 0.00 15 1 0.09 -0.02 -0.03 -0.38 0.02 0.03 -0.36 -0.02 0.00 16 1 -0.35 -0.07 0.02 0.03 0.05 0.02 -0.33 -0.05 0.04 22 23 24 A A A Frequencies -- 1218.4537 1396.5399 1403.1111 Red. masses -- 1.2706 1.4489 2.0928 Frc consts -- 1.1114 1.6649 2.4276 IR Inten -- 20.3716 3.5404 2.1067 Raman Activ -- 3.2422 7.0410 2.6132 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.02 -0.05 0.05 -0.03 -0.02 0.09 2 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 -0.17 3 6 0.07 -0.03 0.00 -0.02 -0.05 -0.05 -0.03 0.02 0.09 4 6 0.07 0.03 0.00 0.02 -0.05 -0.05 -0.03 -0.02 -0.09 5 6 -0.02 0.00 0.00 0.00 0.10 0.00 0.04 0.00 0.17 6 6 0.07 -0.03 0.00 -0.02 -0.05 0.05 -0.03 0.02 -0.09 7 1 -0.13 0.05 -0.09 -0.11 -0.08 0.06 0.15 0.07 -0.04 8 1 -0.15 0.00 -0.02 0.00 0.50 0.00 0.04 0.00 -0.18 9 1 -0.14 0.00 0.02 0.00 0.50 0.00 0.04 0.00 0.18 10 1 -0.45 0.06 0.01 0.23 -0.19 0.05 -0.06 0.42 -0.07 11 1 -0.13 -0.05 0.09 0.11 -0.08 0.06 0.15 -0.07 0.04 12 1 -0.45 -0.06 -0.01 -0.23 -0.20 0.05 -0.06 -0.41 0.07 13 1 -0.13 -0.05 -0.09 0.11 -0.08 -0.06 0.15 -0.07 -0.04 14 1 -0.45 0.06 -0.01 0.23 -0.19 -0.05 -0.06 0.41 0.07 15 1 -0.45 -0.06 0.01 -0.23 -0.20 -0.05 -0.06 -0.41 -0.07 16 1 -0.13 0.05 0.09 -0.11 -0.08 -0.06 0.15 0.07 0.04 25 26 27 A A A Frequencies -- 1417.6632 1423.5966 1583.0184 Red. masses -- 1.8758 1.3468 1.3351 Frc consts -- 2.2212 1.6082 1.9713 IR Inten -- 0.1061 0.0000 10.4182 Raman Activ -- 9.9356 8.8727 0.0174 Depolar (P) -- 0.0500 0.7500 0.7500 Depolar (U) -- 0.0953 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.08 -0.02 -0.04 0.05 0.02 -0.01 -0.03 2 6 -0.03 0.00 0.15 0.00 0.07 0.00 0.00 0.11 0.00 3 6 0.01 -0.01 -0.08 0.02 -0.04 -0.06 -0.02 -0.01 0.03 4 6 -0.01 -0.01 -0.08 0.02 0.04 0.05 0.02 -0.01 0.03 5 6 0.03 0.00 0.15 0.00 -0.07 0.00 0.00 0.11 0.00 6 6 -0.01 0.01 -0.08 -0.02 0.04 -0.06 -0.02 -0.01 -0.03 7 1 -0.10 -0.08 0.06 0.01 -0.05 0.06 -0.08 -0.19 0.24 8 1 -0.02 0.00 0.17 0.00 0.62 0.00 0.00 -0.49 0.00 9 1 0.02 0.00 0.16 0.00 -0.62 0.00 0.00 -0.49 0.00 10 1 -0.20 0.39 -0.06 -0.03 0.19 -0.05 -0.01 -0.15 -0.03 11 1 0.10 -0.08 0.06 0.01 0.05 -0.06 0.08 -0.19 0.24 12 1 0.20 0.39 -0.06 -0.02 -0.19 0.05 0.01 -0.15 -0.03 13 1 -0.10 0.08 0.06 -0.01 -0.05 -0.06 0.08 -0.19 -0.24 14 1 0.20 -0.39 -0.06 0.03 -0.20 -0.05 -0.01 -0.15 0.03 15 1 -0.20 -0.39 -0.06 0.02 0.19 0.05 0.01 -0.15 0.03 16 1 0.10 0.08 0.06 -0.01 0.05 0.06 -0.08 -0.19 -0.24 28 29 30 A A A Frequencies -- 1599.7576 1671.4385 1687.0659 Red. masses -- 1.1983 1.2691 1.4808 Frc consts -- 1.8068 2.0889 2.4832 IR Inten -- 0.0000 0.5769 0.7410 Raman Activ -- 9.3371 3.5406 22.3827 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 -0.01 -0.06 0.04 -0.01 0.09 -0.03 2 6 0.00 0.08 0.00 0.02 0.00 -0.03 -0.01 -0.09 0.01 3 6 0.00 0.01 0.03 -0.01 0.06 0.04 0.02 0.05 0.01 4 6 0.00 -0.01 -0.03 -0.01 -0.06 -0.04 -0.02 0.05 0.01 5 6 0.00 -0.08 0.00 0.02 0.00 0.03 0.01 -0.09 0.01 6 6 0.00 -0.01 0.03 -0.01 0.06 -0.04 0.01 0.09 -0.03 7 1 -0.03 -0.19 0.30 0.03 0.16 -0.33 0.05 -0.12 0.36 8 1 0.00 -0.29 0.00 0.00 0.00 -0.04 0.00 0.23 0.01 9 1 0.00 0.29 0.00 0.00 0.00 0.04 0.00 0.23 0.01 10 1 0.05 0.26 0.04 -0.04 -0.32 -0.06 -0.11 -0.42 -0.07 11 1 -0.03 0.19 -0.30 0.03 -0.16 0.33 -0.05 -0.12 0.36 12 1 0.05 -0.26 -0.04 -0.04 0.32 0.06 0.11 -0.42 -0.07 13 1 0.03 -0.19 -0.30 0.03 -0.16 -0.33 -0.06 -0.02 -0.15 14 1 -0.05 -0.26 0.04 -0.04 -0.32 0.06 -0.07 -0.22 0.03 15 1 -0.05 0.26 -0.04 -0.04 0.32 -0.06 0.07 -0.22 0.03 16 1 0.03 0.19 0.30 0.03 0.16 0.33 0.06 -0.02 -0.15 31 32 33 A A A Frequencies -- 1687.1602 1747.5667 3302.0220 Red. masses -- 1.2582 2.8546 1.0709 Frc consts -- 2.1102 5.1365 6.8798 IR Inten -- 7.7816 0.0000 0.3947 Raman Activ -- 11.5791 22.2503 20.6415 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.03 0.02 0.12 -0.03 0.00 -0.02 0.01 2 6 0.02 -0.03 -0.02 0.00 -0.22 0.00 -0.01 0.00 0.04 3 6 0.00 0.08 0.04 -0.02 0.12 0.03 0.00 0.02 0.01 4 6 0.00 0.08 0.04 -0.02 -0.12 -0.03 0.00 -0.02 -0.01 5 6 -0.02 -0.03 -0.02 0.00 0.22 0.00 -0.01 0.00 -0.04 6 6 0.01 -0.04 0.03 0.02 -0.12 0.03 0.00 0.02 -0.01 7 1 0.03 0.13 -0.25 0.01 0.00 0.20 -0.05 0.21 0.13 8 1 0.00 0.06 -0.03 0.00 0.38 0.00 0.09 0.00 -0.53 9 1 0.00 0.06 -0.03 0.00 -0.38 0.00 0.09 0.00 0.54 10 1 0.04 0.22 0.05 0.01 0.30 0.08 0.00 -0.01 0.18 11 1 -0.03 0.13 -0.25 0.01 0.00 -0.20 -0.05 -0.21 -0.13 12 1 -0.04 0.22 0.05 0.01 -0.30 -0.07 0.00 0.01 -0.18 13 1 0.00 -0.17 -0.39 -0.01 0.00 -0.20 -0.05 -0.22 0.13 14 1 -0.09 -0.40 0.07 -0.02 -0.30 0.08 0.00 -0.01 -0.19 15 1 0.09 -0.40 0.07 -0.01 0.30 -0.08 0.00 0.01 0.19 16 1 0.00 -0.17 -0.39 -0.01 0.00 0.20 -0.05 0.22 -0.13 34 35 36 A A A Frequencies -- 3302.8594 3307.3127 3308.9589 Red. masses -- 1.0590 1.0816 1.0754 Frc consts -- 6.8063 6.9704 6.9374 IR Inten -- 0.0005 27.4533 31.0924 Raman Activ -- 26.9540 77.6223 2.1808 Depolar (P) -- 0.7500 0.7007 0.7500 Depolar (U) -- 0.8571 0.8240 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 2 6 0.00 0.00 0.00 0.01 0.00 -0.05 0.01 0.00 -0.04 3 6 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 0.02 0.02 4 6 0.00 0.03 0.02 0.00 -0.01 0.00 0.00 -0.02 -0.02 5 6 0.00 0.00 0.00 -0.01 0.00 -0.05 0.01 0.00 0.04 6 6 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.02 -0.02 7 1 -0.05 0.26 0.16 0.03 -0.16 -0.09 -0.03 0.17 0.10 8 1 0.00 0.00 -0.01 -0.11 0.00 0.64 -0.07 0.00 0.42 9 1 0.00 0.00 0.01 0.11 0.00 0.65 -0.07 0.00 -0.40 10 1 0.00 -0.02 0.39 0.00 0.00 0.05 0.00 -0.02 0.35 11 1 -0.05 -0.26 -0.16 -0.03 -0.15 -0.09 -0.03 -0.17 -0.10 12 1 0.00 0.02 -0.39 0.00 0.00 0.07 0.00 0.02 -0.35 13 1 0.05 0.26 -0.16 0.03 0.15 -0.09 -0.03 -0.16 0.10 14 1 0.00 0.02 0.39 0.00 0.00 0.07 0.00 -0.02 -0.35 15 1 0.00 -0.02 -0.39 0.00 0.00 0.05 0.00 0.02 0.35 16 1 0.05 -0.26 0.16 -0.03 0.15 -0.09 -0.03 0.17 -0.10 37 38 39 A A A Frequencies -- 3317.4967 3324.6267 3379.8174 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8456 6.9316 7.5046 IR Inten -- 30.9139 1.1218 0.0001 Raman Activ -- 0.2686 361.7969 23.5321 Depolar (P) -- 0.7426 0.0785 0.7500 Depolar (U) -- 0.8523 0.1456 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 0.03 0.04 2 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 3 6 -0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 0.03 -0.04 4 6 0.01 -0.03 -0.02 0.00 -0.03 -0.02 0.01 -0.03 0.04 5 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 6 6 -0.01 -0.03 0.02 0.00 0.03 -0.02 -0.01 -0.03 -0.04 7 1 -0.06 0.29 0.17 0.05 -0.26 -0.15 0.07 -0.34 -0.19 8 1 0.00 0.00 0.00 0.04 0.00 -0.22 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.04 0.00 -0.22 0.00 0.00 0.00 10 1 0.00 0.02 -0.36 0.00 -0.02 0.36 0.00 -0.03 0.30 11 1 0.06 0.29 0.17 -0.05 -0.26 -0.15 0.07 0.34 0.19 12 1 0.00 0.02 -0.36 0.00 -0.02 0.36 0.00 0.03 -0.30 13 1 0.06 0.29 -0.17 0.05 0.26 -0.15 -0.07 -0.34 0.19 14 1 0.00 0.02 0.37 0.00 0.02 0.36 0.00 0.03 0.31 15 1 0.00 0.02 0.36 0.00 0.02 0.36 0.00 -0.03 -0.31 16 1 -0.06 0.29 -0.17 -0.05 0.26 -0.15 -0.07 0.34 -0.19 40 41 42 A A A Frequencies -- 3383.9159 3396.8496 3403.6724 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5212 7.5731 7.6030 IR Inten -- 1.5823 12.5704 40.0855 Raman Activ -- 36.0521 92.0707 97.8241 Depolar (P) -- 0.7500 0.7500 0.6031 Depolar (U) -- 0.8571 0.8571 0.7524 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.04 0.01 -0.02 -0.04 0.00 0.02 0.04 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 3 6 -0.01 -0.03 0.04 -0.01 -0.02 0.04 0.00 -0.02 0.04 4 6 -0.01 0.03 -0.04 0.01 -0.02 0.04 0.00 -0.02 0.04 5 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 -0.03 -0.04 -0.01 -0.02 -0.04 0.00 0.02 0.04 7 1 0.07 -0.33 -0.18 -0.07 0.31 0.17 0.06 -0.30 -0.17 8 1 0.03 0.00 -0.15 0.00 0.00 0.00 0.02 0.00 -0.13 9 1 0.03 0.00 0.15 0.00 0.00 0.00 -0.02 0.00 -0.13 10 1 0.00 -0.03 0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 11 1 0.07 0.33 0.18 0.07 0.31 0.17 -0.06 -0.30 -0.17 12 1 0.00 0.03 -0.30 0.00 -0.03 0.34 0.00 0.03 -0.34 13 1 0.07 0.33 -0.18 0.07 0.31 -0.17 0.06 0.30 -0.17 14 1 0.00 -0.03 -0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 15 1 0.00 0.03 0.30 0.00 -0.03 -0.34 0.00 -0.03 -0.34 16 1 0.07 -0.33 0.18 -0.07 0.31 -0.17 -0.06 0.30 -0.17 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 1 and mass 1.00783 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 1 and mass 1.00783 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 -- 397.96603 480.16582 758.25585 X 1.00000 0.00015 0.00000 Y -0.00015 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21764 0.18038 0.11423 Rotational constants (GHZ): 4.53491 3.75858 2.38012 1 imaginary frequencies ignored. Zero-point vibrational energy 398743.2 (Joules/Mol) 95.30191 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.44 549.53 568.61 635.74 660.77 (Kelvin) 661.53 711.05 1235.10 1245.11 1254.68 1274.80 1411.76 1561.40 1591.03 1610.40 1627.45 1669.95 1672.67 1709.58 1723.84 1753.08 2009.31 2018.76 2039.70 2048.24 2277.61 2301.69 2404.82 2427.31 2427.44 2514.36 4750.87 4752.07 4758.48 4760.85 4773.13 4783.39 4862.80 4868.69 4887.30 4897.12 Zero-point correction= 0.151873 (Hartree/Particle) Thermal correction to Energy= 0.157502 Thermal correction to Enthalpy= 0.158446 Thermal correction to Gibbs Free Energy= 0.123028 Sum of electronic and zero-point Energies= -231.450929 Sum of electronic and thermal Energies= -231.445300 Sum of electronic and thermal Enthalpies= -231.444356 Sum of electronic and thermal Free Energies= -231.479775 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.834 21.561 74.545 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.057 15.599 8.941 Vibration 1 0.620 1.897 2.606 Vibration 2 0.751 1.509 1.031 Vibration 3 0.762 1.480 0.980 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.257771D-56 -56.588767 -130.300450 Total V=0 0.185325D+14 13.267935 30.550550 Vib (Bot) 0.647237D-69 -69.188937 -159.313414 Vib (Bot) 1 0.130364D+01 0.115159 0.265163 Vib (Bot) 2 0.472737D+00 -0.325381 -0.749217 Vib (Bot) 3 0.452578D+00 -0.344306 -0.792795 Vib (Bot) 4 0.390657D+00 -0.408204 -0.939925 Vib (Bot) 5 0.370577D+00 -0.431121 -0.992693 Vib (Bot) 6 0.369995D+00 -0.431804 -0.994267 Vib (Bot) 7 0.334265D+00 -0.475909 -1.095820 Vib (V=0) 0.465334D+01 0.667765 1.537585 Vib (V=0) 1 0.189624D+01 0.277893 0.639873 Vib (V=0) 2 0.118810D+01 0.074853 0.172354 Vib (V=0) 3 0.117441D+01 0.069819 0.160765 Vib (V=0) 4 0.113452D+01 0.054811 0.126208 Vib (V=0) 5 0.112236D+01 0.050131 0.115430 Vib (V=0) 6 0.112201D+01 0.049997 0.115121 Vib (V=0) 7 0.110144D+01 0.041962 0.096621 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136261D+06 5.134373 11.822331 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017634 0.000006764 0.000021116 2 6 -0.000051825 0.000011986 -0.000041794 3 6 0.000024674 -0.000032719 0.000034392 4 6 -0.000028150 0.000025816 -0.000016939 5 6 0.000017564 -0.000025290 -0.000000760 6 6 0.000025897 0.000012586 0.000018570 7 1 -0.000009285 0.000000924 0.000001870 8 1 0.000004685 0.000002412 -0.000003811 9 1 0.000005462 -0.000006411 0.000004432 10 1 -0.000002198 -0.000001072 0.000002264 11 1 -0.000002994 -0.000003330 -0.000011737 12 1 -0.000000974 0.000001626 -0.000012565 13 1 0.000003782 -0.000000945 0.000001726 14 1 0.000001678 0.000000090 0.000000795 15 1 -0.000002441 0.000007158 -0.000002631 16 1 -0.000003509 0.000000406 0.000005072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051825 RMS 0.000016322 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051045 RMS 0.000008687 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07803 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03118 0.03762 0.03992 Eigenvalues --- 0.04922 0.04996 0.05485 0.05885 0.06444 Eigenvalues --- 0.06456 0.06621 0.06645 0.06913 0.07536 Eigenvalues --- 0.08519 0.08740 0.10153 0.13075 0.13196 Eigenvalues --- 0.14245 0.16302 0.22101 0.38561 0.38611 Eigenvalues --- 0.38963 0.39088 0.39275 0.39610 0.39768 Eigenvalues --- 0.39804 0.39882 0.40184 0.40265 0.48019 Eigenvalues --- 0.48503 0.57776 Eigenvectors required to have negative eigenvalues: R2 R7 R1 R10 R13 1 -0.55524 0.55519 0.14998 -0.14998 0.14998 R5 D21 D41 D34 D6 1 -0.14993 -0.11747 0.11745 0.11741 -0.11740 Angle between quadratic step and forces= 76.91 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028020 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61060 -0.00002 0.00000 -0.00005 -0.00005 2.61055 R2 4.04417 -0.00001 0.00000 -0.00019 -0.00019 4.04398 R3 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R4 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R5 2.61044 0.00005 0.00000 0.00011 0.00011 2.61055 R6 2.03404 0.00000 0.00000 0.00001 0.00001 2.03404 R7 4.04411 0.00000 0.00000 -0.00012 -0.00012 4.04398 R8 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R9 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R10 2.61061 -0.00004 0.00000 -0.00005 -0.00005 2.61055 R11 2.03005 -0.00001 0.00000 -0.00001 -0.00001 2.03003 R12 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R13 2.61059 -0.00001 0.00000 -0.00004 -0.00004 2.61055 R14 2.03406 -0.00001 0.00000 -0.00001 -0.00001 2.03404 R15 2.03003 0.00000 0.00000 0.00001 0.00001 2.03003 R16 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 A1 1.80442 -0.00001 0.00000 0.00000 0.00000 1.80442 A2 2.08814 0.00000 0.00000 -0.00004 -0.00004 2.08810 A3 2.07428 0.00000 0.00000 0.00010 0.00010 2.07439 A4 1.76410 0.00000 0.00000 -0.00004 -0.00004 1.76406 A5 1.59506 0.00000 0.00000 0.00006 0.00006 1.59512 A6 2.00172 0.00000 0.00000 -0.00007 -0.00007 2.00165 A7 2.12372 0.00000 0.00000 0.00007 0.00007 2.12379 A8 2.04990 0.00000 0.00000 -0.00001 -0.00001 2.04989 A9 2.04995 0.00000 0.00000 -0.00006 -0.00006 2.04989 A10 1.80448 -0.00001 0.00000 -0.00006 -0.00006 1.80442 A11 2.08811 0.00000 0.00000 -0.00001 -0.00001 2.08810 A12 2.07439 0.00000 0.00000 -0.00001 -0.00001 2.07439 A13 1.76405 0.00000 0.00000 0.00001 0.00001 1.76406 A14 1.59502 0.00001 0.00000 0.00011 0.00011 1.59512 A15 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 A16 1.80432 0.00001 0.00000 0.00010 0.00010 1.80442 A17 1.59524 -0.00001 0.00000 -0.00012 -0.00012 1.59512 A18 1.76391 0.00000 0.00000 0.00015 0.00015 1.76406 A19 2.07443 0.00000 0.00000 -0.00004 -0.00004 2.07439 A20 2.08812 0.00000 0.00000 -0.00002 -0.00002 2.08810 A21 2.00166 0.00000 0.00000 -0.00001 -0.00001 2.00165 A22 2.12385 0.00000 0.00000 -0.00006 -0.00006 2.12379 A23 2.04991 -0.00001 0.00000 -0.00002 -0.00002 2.04989 A24 2.04982 0.00000 0.00000 0.00007 0.00007 2.04989 A25 1.80434 0.00001 0.00000 0.00007 0.00007 1.80442 A26 1.59506 0.00000 0.00000 0.00007 0.00007 1.59512 A27 1.76419 -0.00001 0.00000 -0.00013 -0.00013 1.76406 A28 2.07446 0.00000 0.00000 -0.00007 -0.00007 2.07439 A29 2.08798 0.00001 0.00000 0.00012 0.00012 2.08810 A30 2.00171 0.00000 0.00000 -0.00006 -0.00006 2.00165 D1 1.13040 0.00000 0.00000 -0.00026 -0.00026 1.13015 D2 -1.63776 0.00000 0.00000 -0.00025 -0.00025 -1.63801 D3 3.07228 -0.00001 0.00000 -0.00033 -0.00033 3.07194 D4 0.30412 -0.00001 0.00000 -0.00033 -0.00033 0.30379 D5 -0.60063 -0.00001 0.00000 -0.00036 -0.00036 -0.60100 D6 2.91439 0.00000 0.00000 -0.00036 -0.00036 2.91404 D7 -0.00047 0.00000 0.00000 0.00047 0.00047 0.00000 D8 -2.09720 0.00000 0.00000 0.00051 0.00051 -2.09669 D9 2.17012 0.00000 0.00000 0.00058 0.00058 2.17070 D10 -2.17124 0.00000 0.00000 0.00054 0.00054 -2.17070 D11 2.01522 0.00000 0.00000 0.00058 0.00058 2.01580 D12 -0.00064 0.00000 0.00000 0.00064 0.00064 0.00000 D13 2.09609 0.00000 0.00000 0.00060 0.00060 2.09669 D14 -0.00064 0.00000 0.00000 0.00064 0.00064 0.00000 D15 -2.01650 0.00001 0.00000 0.00070 0.00070 -2.01580 D16 -1.13000 0.00000 0.00000 -0.00015 -0.00015 -1.13015 D17 -3.07183 0.00000 0.00000 -0.00012 -0.00012 -3.07194 D18 0.60106 0.00000 0.00000 -0.00006 -0.00006 0.60100 D19 1.63815 0.00000 0.00000 -0.00014 -0.00014 1.63801 D20 -0.30368 0.00000 0.00000 -0.00011 -0.00011 -0.30379 D21 -2.91398 0.00000 0.00000 -0.00006 -0.00006 -2.91404 D22 -0.00036 0.00000 0.00000 0.00036 0.00036 0.00000 D23 2.09639 0.00000 0.00000 0.00030 0.00030 2.09669 D24 -2.17098 0.00000 0.00000 0.00028 0.00028 -2.17070 D25 2.17036 0.00000 0.00000 0.00033 0.00033 2.17070 D26 -2.01607 0.00000 0.00000 0.00027 0.00027 -2.01580 D27 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 D28 -2.09704 0.00000 0.00000 0.00035 0.00035 -2.09669 D29 -0.00029 0.00000 0.00000 0.00029 0.00029 0.00000 D30 2.01553 0.00000 0.00000 0.00027 0.00027 2.01580 D31 1.13042 0.00000 0.00000 -0.00028 -0.00028 1.13015 D32 -1.63773 -0.00001 0.00000 -0.00028 -0.00028 -1.63801 D33 -0.60082 0.00000 0.00000 -0.00018 -0.00018 -0.60100 D34 2.91422 0.00000 0.00000 -0.00018 -0.00018 2.91404 D35 3.07198 0.00000 0.00000 -0.00003 -0.00003 3.07194 D36 0.30383 0.00000 0.00000 -0.00004 -0.00004 0.30379 D37 -1.13000 0.00000 0.00000 -0.00015 -0.00015 -1.13015 D38 0.60104 0.00000 0.00000 -0.00005 -0.00005 0.60100 D39 -3.07185 0.00000 0.00000 -0.00009 -0.00009 -3.07194 D40 1.63817 -0.00001 0.00000 -0.00016 -0.00016 1.63801 D41 -2.91398 0.00000 0.00000 -0.00006 -0.00006 -2.91404 D42 -0.30368 0.00000 0.00000 -0.00011 -0.00011 -0.30379 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000842 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-2.093154D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3815 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1401 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0739 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3814 -DE/DX = 0.0001 ! ! R6 R(2,8) 1.0764 -DE/DX = 0.0 ! ! R7 R(3,4) 2.14 -DE/DX = 0.0 ! ! R8 R(3,13) 1.0739 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3815 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0743 -DE/DX = 0.0 ! ! R12 R(4,16) 1.0739 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3815 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0764 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,6) 103.3856 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.6417 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8476 -DE/DX = 0.0 ! ! A4 A(6,1,7) 101.0757 -DE/DX = 0.0 ! ! A5 A(6,1,12) 91.3903 -DE/DX = 0.0 ! ! A6 A(7,1,12) 114.6899 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.6803 -DE/DX = 0.0 ! ! A8 A(1,2,8) 117.4507 -DE/DX = 0.0 ! ! A9 A(3,2,8) 117.4536 -DE/DX = 0.0 ! ! A10 A(2,3,4) 103.3892 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.6397 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8539 -DE/DX = 0.0 ! ! A13 A(4,3,13) 101.0724 -DE/DX = 0.0 ! ! A14 A(4,3,14) 91.3878 -DE/DX = 0.0 ! ! A15 A(13,3,14) 114.6868 -DE/DX = 0.0 ! ! A16 A(3,4,5) 103.3798 -DE/DX = 0.0 ! ! A17 A(3,4,15) 91.4008 -DE/DX = 0.0 ! ! A18 A(3,4,16) 101.0649 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8559 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.6404 -DE/DX = 0.0 ! ! A21 A(15,4,16) 114.6867 -DE/DX = 0.0 ! ! A22 A(4,5,6) 121.6876 -DE/DX = 0.0 ! ! A23 A(4,5,9) 117.4512 -DE/DX = 0.0 ! ! A24 A(6,5,9) 117.4462 -DE/DX = 0.0 ! ! A25 A(1,6,5) 103.3812 -DE/DX = 0.0 ! ! A26 A(1,6,10) 91.3901 -DE/DX = 0.0 ! ! A27 A(1,6,11) 101.0807 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8576 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.6324 -DE/DX = 0.0 ! ! A30 A(10,6,11) 114.6898 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 64.7674 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -93.8365 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 176.0284 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 17.4246 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -34.4138 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 166.9824 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0269 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -120.1608 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 124.3388 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -124.4027 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 115.4635 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -0.0369 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 120.0973 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -0.0365 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -115.5369 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -64.7443 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -176.0028 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 34.4381 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 93.859 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -17.3995 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -166.9587 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -0.0208 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) 120.1141 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) -124.3881 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) 124.3527 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) -115.5124 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -0.0146 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) -120.1514 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -0.0165 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) 115.4812 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 64.7685 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -93.8347 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -34.4243 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 166.9724 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 176.0113 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 17.408 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -64.7443 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 34.4372 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -176.004 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 93.86 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -166.9585 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -17.3998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RHF|3-21G|C6H10|FV611|18-Mar-2014| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-1.1675685188,-2.4141531233,-2.4630525232|C,-0 .1821331316,-1.9201428164,-1.6303875742|C,0.4745185142,-2.7294641474,- 0.7237236019|C,-1.0745221965,-3.312261122,0.6329747225|C,-2.1941020245 ,-2.6766482026,0.1319701872|C,-2.716831964,-2.9961636267,-1.1062192895 |H,-1.7013203919,-1.7437359902,-3.110330281|H,-0.1741690742,-0.8597703 444,-1.4456936005|H,-2.4424622525,-1.7127517838,0.5416135895|H,-2.6655 293017,-4.0148013948,-1.4434794379|H,-3.5491831701,-2.4374750431,-1.49 14222389|H,-1.0780605389,-3.418750289,-2.8328813469|H,1.1893834739,-2. 298792364,-0.0478414622|H,0.6656859768,-3.7534202004,-0.9863539104|H,- 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 18 19:38:04 2014.