Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 76400. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 27-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tu torial\Boat TS optimisation\boat-ts-QST2.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.99848 -0.22532 0.13486 C -1.88124 0.4453 -0.14847 C -0.55954 -0.17854 -0.50422 C 0.55954 0.17854 0.50422 C 1.88124 -0.4453 0.14847 C 2.99848 0.22532 -0.13486 H -3.92368 0.28374 0.39191 H -1.89639 1.53655 -0.11491 H 1.89639 -1.53655 0.11491 H 3.03216 1.31314 -0.11617 H 3.92368 -0.28374 -0.39191 H -3.03216 -1.31314 0.11617 H -0.24429 0.16108 -1.50154 H -0.66815 -1.26953 -0.56313 H 0.66815 1.26953 0.56313 H 0.24429 -0.16108 1.50154 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.5263 0.41819 0.40132 C 4.84799 -0.20565 0.04558 C 5.96523 0.46497 -0.23775 C -0.03172 0.01433 0.03196 C 1.08552 0.68495 -0.25137 C 2.40721 0.06111 -0.60711 H 3.21105 0.07857 1.39865 H 4.86314 -1.2969 0.01202 H 1.07037 1.7762 -0.2178 H 2.2986 -1.02989 -0.66602 H 2.72246 0.40073 -1.60443 H 3.63491 1.50918 0.46023 H 6.89044 -0.04409 -0.4948 H 5.99891 1.55279 -0.21906 H -0.0654 -1.07349 0.01328 H -0.95693 0.52339 0.28902 Iteration 1 RMS(Cart)= 0.14514152 RMS(Int)= 1.13963663 Iteration 2 RMS(Cart)= 0.13117440 RMS(Int)= 1.09769184 Iteration 3 RMS(Cart)= 0.11105694 RMS(Int)= 1.06483049 Iteration 4 RMS(Cart)= 0.09209190 RMS(Int)= 1.04103423 Iteration 5 RMS(Cart)= 0.07280873 RMS(Int)= 1.02290006 Iteration 6 RMS(Cart)= 0.06462554 RMS(Int)= 1.00892170 Iteration 7 RMS(Cart)= 0.05918105 RMS(Int)= 0.99817532 Iteration 8 RMS(Cart)= 0.05444858 RMS(Int)= 0.98971299 Iteration 9 RMS(Cart)= 0.05132436 RMS(Int)= 0.98313289 Iteration 10 RMS(Cart)= 0.04829850 RMS(Int)= 0.97783296 Iteration 11 RMS(Cart)= 0.05647961 RMS(Int)= 0.95826403 Iteration 12 RMS(Cart)= 0.04487885 RMS(Int)= 0.94650628 Iteration 13 RMS(Cart)= 0.04356888 RMS(Int)= 0.92912570 Iteration 14 RMS(Cart)= 0.04636590 RMS(Int)= 0.90857281 Iteration 15 RMS(Cart)= 0.04273957 RMS(Int)= 0.89583341 Iteration 16 RMS(Cart)= 0.03993422 RMS(Int)= 0.88772968 Iteration 17 RMS(Cart)= 0.02909621 RMS(Int)= 0.88216238 Iteration 18 RMS(Cart)= 0.00966309 RMS(Int)= 0.87828292 Iteration 19 RMS(Cart)= 0.00629829 RMS(Int)= 0.87527304 Iteration 20 RMS(Cart)= 0.00471622 RMS(Int)= 0.87285868 Iteration 21 RMS(Cart)= 0.00374033 RMS(Int)= 0.87090050 Iteration 22 RMS(Cart)= 0.00302953 RMS(Int)= 0.86930479 Iteration 23 RMS(Cart)= 0.00247295 RMS(Int)= 0.86800159 Iteration 24 RMS(Cart)= 0.00202462 RMS(Int)= 0.86693605 Iteration 25 RMS(Cart)= 0.00165949 RMS(Int)= 0.86606427 Iteration 26 RMS(Cart)= 0.00136080 RMS(Int)= 0.86535072 Iteration 27 RMS(Cart)= 0.00111605 RMS(Int)= 0.86476651 Iteration 28 RMS(Cart)= 0.00091536 RMS(Int)= 0.86428812 Iteration 29 RMS(Cart)= 0.00075075 RMS(Int)= 0.86389632 Iteration 30 RMS(Cart)= 0.00061573 RMS(Int)= 0.86357540 Iteration 31 RMS(Cart)= 0.00050499 RMS(Int)= 0.86331251 Iteration 32 RMS(Cart)= 0.00041415 RMS(Int)= 0.86309714 Iteration 33 RMS(Cart)= 0.00033964 RMS(Int)= 0.86292071 Iteration 34 RMS(Cart)= 0.00027853 RMS(Int)= 0.86277615 Iteration 35 RMS(Cart)= 0.00022743 RMS(Int)= 0.86265704 Iteration 36 RMS(Cart)= 0.00018603 RMS(Int)= 0.86255835 Iteration 37 RMS(Cart)= 0.00015298 RMS(Int)= 0.86247646 Iteration 38 RMS(Cart)= 0.00012622 RMS(Int)= 0.86240847 Iteration 39 RMS(Cart)= 0.00010440 RMS(Int)= 0.86235199 Iteration 40 RMS(Cart)= 0.00008649 RMS(Int)= 0.86230506 Iteration 41 RMS(Cart)= 0.00007175 RMS(Int)= 0.86226606 Iteration 42 RMS(Cart)= 0.00005957 RMS(Int)= 0.86223365 Iteration 43 RMS(Cart)= 0.00004949 RMS(Int)= 0.86220672 Iteration 44 RMS(Cart)= 0.00004114 RMS(Int)= 0.86218433 Iteration 45 RMS(Cart)= 0.00003421 RMS(Int)= 0.86216572 Iteration 46 RMS(Cart)= 0.00002845 RMS(Int)= 0.86215025 Iteration 47 RMS(Cart)= 0.00002367 RMS(Int)= 0.86213739 Iteration 48 RMS(Cart)= 0.00001970 RMS(Int)= 0.86212670 Iteration 49 RMS(Cart)= 0.00001639 RMS(Int)= 0.86211781 Iteration 50 RMS(Cart)= 0.00001364 RMS(Int)= 0.86211042 Iteration 51 RMS(Cart)= 0.00001135 RMS(Int)= 0.86210428 Iteration 52 RMS(Cart)= 0.00000945 RMS(Int)= 0.86209917 Iteration 53 RMS(Cart)= 0.00000786 RMS(Int)= 0.86209492 Iteration 54 RMS(Cart)= 0.00000654 RMS(Int)= 0.86209139 Iteration 55 RMS(Cart)= 0.00000544 RMS(Int)= 0.86208845 Iteration 56 RMS(Cart)= 0.00000453 RMS(Int)= 0.86208601 Iteration 57 RMS(Cart)= 0.00000377 RMS(Int)= 0.86208398 Iteration 58 RMS(Cart)= 0.00000314 RMS(Int)= 0.86208229 Iteration 59 RMS(Cart)= 0.00000261 RMS(Int)= 0.86208089 Iteration 60 RMS(Cart)= 0.00000217 RMS(Int)= 0.86207972 Iteration 61 RMS(Cart)= 0.00000181 RMS(Int)= 0.86207875 Iteration 62 RMS(Cart)= 0.00000151 RMS(Int)= 0.86207794 Iteration 63 RMS(Cart)= 0.00000125 RMS(Int)= 0.86207727 Iteration 64 RMS(Cart)= 0.00000104 RMS(Int)= 0.86207671 Iteration 65 RMS(Cart)= 0.00000087 RMS(Int)= 0.86207624 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.86207586 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.86207553 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.86207527 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.86207504 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.86207486 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.86207471 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.86207458 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.86207447 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.86207438 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.7295 0.1613 0.2095 1.2991 2 11.3760 7.1135 -4.2252 -4.2624 1.0088 3 2.0538 2.0660 0.0122 0.0122 1.0000 4 2.0570 2.0659 0.0089 0.0089 5 2.8425 2.7301 -0.1613 -0.1124 0.6972 6 2.0633 2.0633 0.0000 0.0000 7 2.9256 7.1128 4.2252 4.1872 0.9910 8 2.0782 2.0660 -0.0122 -0.0122 1.0000 9 2.0749 2.0659 -0.0089 -0.0089 10 2.8425 2.7301 -0.1613 -0.1125 0.6972 11 2.0749 2.0659 -0.0089 -0.0089 12 2.0782 2.0660 -0.0122 -0.0122 1.0000 13 2.5200 2.7314 0.1613 0.2114 1.3108 14 2.0633 2.0633 0.0000 0.0000 15 2.0570 2.0659 0.0089 0.0089 16 2.0538 2.0660 0.0122 0.0122 1.0000 17 0.4911 0.9523 0.7377 0.4611 0.6251 18 2.1270 1.8715 -0.1055 -0.2554 2.4204 19 2.1233 2.3248 -0.1040 0.2015 -1.9379 20 2.5385 2.1981 -0.3250 -0.3403 1.0471 21 1.6759 1.6401 0.1186 -0.0357 -0.3013 22 2.0329 2.0867 -0.0857 0.0538 -0.6276 23 2.1869 2.1762 0.0000 -0.0107 24 2.0765 2.0056 -0.0284 -0.0709 2.4946 25 2.0197 2.0027 0.0284 -0.0169 -0.5959 26 1.9665 0.9847 -0.7377 -0.9818 1.3309 27 1.9159 1.9033 0.1055 -0.0126 -0.1193 28 1.9154 2.2736 0.1040 0.3582 3.4459 29 1.8884 2.1629 0.3250 0.2745 0.8445 30 1.9131 1.6326 -0.1186 -0.2804 2.3643 31 1.8614 2.1061 0.0857 0.2447 2.8545 32 1.9665 0.9466 -0.7377 -1.0199 1.3825 33 1.9131 1.6238 -0.1186 -0.2893 2.4392 34 1.8884 2.1852 0.3250 0.2968 0.9132 35 1.9154 2.2748 0.1040 0.3594 3.4570 36 1.9159 1.9074 0.1055 -0.0085 -0.0802 37 1.8614 2.1006 0.0857 0.2392 2.7899 38 2.1869 2.2520 0.0000 0.0651 39 2.0197 1.9642 0.0284 -0.0554 -1.9501 40 2.0765 1.9616 -0.0284 -0.1150 4.0431 41 0.4911 0.9812 0.7377 0.4900 0.6643 42 1.6759 1.6159 0.1186 -0.0599 -0.5054 43 2.5385 2.1510 -0.3250 -0.3875 1.1922 44 2.1233 2.2218 -0.1040 0.0984 -0.9470 45 2.1270 1.9413 -0.1055 -0.1857 1.7593 46 2.0329 2.1201 -0.0857 0.0872 -1.0173 47 0.4576 1.0314 0.8062 0.5738 0.7118 48 -2.6701 -1.6213 0.8060 1.0488 1.3013 49 3.1343 -3.1181 -2.6209 -6.2524 2.3856 50 0.0066 0.5124 0.5205 0.5058 0.9717 51 -0.0122 0.0450 -0.0274 0.0573 -2.0904 52 -3.1399 -2.6077 3.1140 0.5323 0.1709 53 3.1416 3.0153 -3.1416 -0.1263 0.0402 54 0.3979 0.6697 0.3027 0.2718 0.8978 55 -2.4057 -1.6146 0.6928 0.7911 1.1420 56 2.4057 1.5115 -0.6928 -0.8942 1.2908 57 -0.3380 -0.8342 -0.3901 -0.4962 1.2720 58 3.1416 -3.1184 0.0000 -6.2600 59 -0.3979 -0.7816 -0.3027 -0.3837 1.2677 60 3.1416 -3.1273 0.0000 -6.2689 61 0.3380 0.8717 0.3901 0.5337 1.3681 62 -2.0700 -1.1066 0.8062 0.9633 1.1949 63 2.1075 3.1057 -2.6209 0.9983 -0.3809 64 0.0670 -0.0197 -0.0274 -0.0867 3.1652 65 1.0581 1.5468 0.8060 0.4886 0.6063 66 -1.0476 -0.5241 0.5205 0.5236 1.0059 67 -3.0881 2.6337 3.1140 5.7218 1.8374 68 3.1416 3.1143 0.0000 -0.0273 69 -1.0033 -0.7338 0.3027 0.2695 0.8903 70 1.0202 1.5535 0.6928 0.5333 0.7698 71 -1.0202 -1.5724 -0.6928 -0.5523 0.7972 72 1.1181 0.8627 -0.3901 -0.2555 0.6550 73 3.1416 -3.1333 0.0000 -6.2748 74 1.0033 0.7160 -0.3027 -0.2873 0.9490 75 3.1416 -3.1321 0.0000 -6.2737 76 -1.1181 -0.8448 0.3901 0.2733 0.7007 77 2.0700 1.0299 -0.8062 -1.0400 1.2900 78 -1.0581 -1.5908 -0.8060 -0.5327 0.6609 79 -0.0670 0.0130 0.0274 0.0801 2.9235 80 3.0881 -2.6077 -3.1140 -5.6958 1.8291 81 -2.1075 3.1251 2.6209 5.2326 1.9965 82 1.0476 0.5043 -0.5205 -0.5433 1.0438 83 -0.4576 -1.1019 -0.8062 -0.6443 0.7992 84 0.0122 0.0117 0.0274 -0.0005 -0.0185 85 -3.1343 -3.1368 2.6209 -0.0025 -0.0010 86 2.6701 1.5195 -0.8060 -1.1506 1.4276 87 3.1399 2.6331 -3.1140 -0.5068 0.1627 88 -0.0066 -0.5154 -0.5205 -0.5088 0.9776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4444 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 3.7643 6.0199 1.5482 estimate D2E/DX2 ! ! R3 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R4 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.4447 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 3.7639 1.5482 6.0199 estimate D2E/DX2 ! ! R8 R(3,13) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R9 R(3,14) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.4447 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,15) 1.0932 1.098 1.0885 estimate D2E/DX2 ! ! R12 R(4,16) 1.0933 1.0997 1.0868 estimate D2E/DX2 ! ! R13 R(5,6) 1.4454 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 54.5613 28.1404 112.6709 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.2306 121.8654 109.7725 estimate D2E/DX2 ! ! A3 A(2,1,12) 133.2013 121.659 109.747 estimate D2E/DX2 ! ! A4 A(6,1,7) 125.9438 145.4437 108.1971 estimate D2E/DX2 ! ! A5 A(6,1,12) 93.9719 96.0195 109.6111 estimate D2E/DX2 ! ! A6 A(7,1,12) 119.5575 116.4751 106.6521 estimate D2E/DX2 ! ! A7 A(1,2,3) 124.6888 125.2996 125.2996 estimate D2E/DX2 ! ! A8 A(1,2,8) 114.9132 118.977 115.719 estimate D2E/DX2 ! ! A9 A(3,2,8) 114.7483 115.719 118.977 estimate D2E/DX2 ! ! A10 A(2,3,4) 56.4205 112.6709 28.1404 estimate D2E/DX2 ! ! A11 A(2,3,13) 109.0512 109.7725 121.8654 estimate D2E/DX2 ! ! A12 A(2,3,14) 130.2705 109.747 121.659 estimate D2E/DX2 ! ! A13 A(4,3,13) 123.9246 108.1971 145.4437 estimate D2E/DX2 ! ! A14 A(4,3,14) 93.5436 109.6111 96.0195 estimate D2E/DX2 ! ! A15 A(13,3,14) 120.672 106.6521 116.4751 estimate D2E/DX2 ! ! A16 A(3,4,5) 54.2372 112.6709 28.1404 estimate D2E/DX2 ! ! A17 A(3,4,15) 93.0347 109.6111 96.0195 estimate D2E/DX2 ! ! A18 A(3,4,16) 125.2033 108.1971 145.4437 estimate D2E/DX2 ! ! A19 A(5,4,15) 130.337 109.747 121.659 estimate D2E/DX2 ! ! A20 A(5,4,16) 109.2873 109.7725 121.8654 estimate D2E/DX2 ! ! A21 A(15,4,16) 120.3548 106.6521 116.4751 estimate D2E/DX2 ! ! A22 A(4,5,6) 129.03 125.2996 125.2996 estimate D2E/DX2 ! ! A23 A(4,5,9) 112.5421 115.719 118.977 estimate D2E/DX2 ! ! A24 A(6,5,9) 112.3907 118.977 115.719 estimate D2E/DX2 ! ! A25 A(1,6,5) 56.2171 28.1404 112.6709 estimate D2E/DX2 ! ! A26 A(1,6,10) 92.5851 96.0195 109.6111 estimate D2E/DX2 ! ! A27 A(1,6,11) 123.2412 145.4437 108.1971 estimate D2E/DX2 ! ! A28 A(5,6,10) 127.2993 121.659 109.747 estimate D2E/DX2 ! ! A29 A(5,6,11) 111.2281 121.8654 109.7725 estimate D2E/DX2 ! ! A30 A(10,6,11) 121.4714 116.4751 106.6521 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 59.0946 26.2162 118.5995 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -92.8922 -152.9862 -60.626 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -178.6561 179.5812 -120.7501 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 29.3571 0.3789 60.0245 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 2.579 -0.7016 -3.8404 estimate D2E/DX2 ! ! D6 D(12,1,2,8) -149.4079 -179.904 176.9341 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 172.7653 180.0 -180.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 38.3686 22.7977 57.4837 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -92.5085 -137.8367 -58.4511 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 86.6022 137.8367 58.4511 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -47.7945 -19.3656 -64.0652 estimate D2E/DX2 ! ! D12 D(7,1,6,11) -178.6717 180.0 180.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -44.7836 -22.7977 -57.4837 estimate D2E/DX2 ! ! D14 D(12,1,6,10) -179.1803 180.0 180.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 49.9426 19.3656 64.0652 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -63.4043 -118.5995 -26.2162 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 177.9458 120.7501 -179.5812 estimate D2E/DX2 ! ! D18 D(1,2,3,14) -1.127 3.8404 0.7016 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 88.6231 60.626 152.9862 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -30.0268 -60.0245 -0.3789 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 150.9004 -176.9341 179.904 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 178.4373 180.0 180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -42.043 -57.4837 -22.7977 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 89.0083 58.4511 137.8367 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -90.093 -58.4511 -137.8367 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 49.4266 64.0652 19.3656 estimate D2E/DX2 ! ! D27 D(13,3,4,16) -179.5221 180.0 180.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 41.0243 57.4837 22.7977 estimate D2E/DX2 ! ! D29 D(14,3,4,15) -179.456 180.0 180.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -48.4047 -64.0652 -19.3656 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 59.0113 118.5995 26.2162 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -91.1474 -60.626 -152.9862 estimate D2E/DX2 ! ! D33 D(15,4,5,6) 0.7477 -3.8404 -0.7016 estimate D2E/DX2 ! ! D34 D(15,4,5,9) -149.411 176.9341 -179.904 estimate D2E/DX2 ! ! D35 D(16,4,5,6) 179.0535 -120.7501 179.5812 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 28.8948 60.0245 0.3789 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -63.133 -26.2162 -118.5995 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 0.6726 0.7016 3.8404 estimate D2E/DX2 ! ! D39 D(4,5,6,11) -179.727 -179.5812 120.7501 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 87.0616 152.9862 60.626 estimate D2E/DX2 ! ! D41 D(9,5,6,10) 150.8671 179.904 -176.9341 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -29.5324 -0.3789 -60.0245 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 -1.858366 -0.263486 0.262411 2 6 0 -1.267680 0.409720 -0.870774 3 6 0 -0.352275 -0.202929 -1.805568 4 6 0 0.409086 0.264919 1.850743 5 6 0 1.274195 -0.368455 0.882471 6 6 0 1.832163 0.177319 -0.334049 7 1 0 -2.518659 0.453808 0.757141 8 1 0 -1.147041 1.488521 -0.753244 9 1 0 1.112936 -1.446485 0.819027 10 1 0 1.697871 1.187650 -0.729481 11 1 0 2.447751 -0.561826 -0.853638 12 1 0 -1.748621 -1.269574 0.675828 13 1 0 -0.094013 0.523782 -2.580454 14 1 0 0.059114 -1.215486 -1.831229 15 1 0 -0.013776 1.272893 1.869401 16 1 0 0.167314 -0.450371 2.641416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444377 0.000000 3 C 2.559006 1.444696 0.000000 4 C 2.818395 3.199870 3.763930 0.000000 5 C 3.195063 3.184424 3.146166 1.444689 0.000000 6 C 3.764316 3.154538 2.661151 2.608858 1.445379 7 H 1.093278 2.053533 3.419357 3.131028 3.882984 8 H 2.146408 1.091869 2.144771 3.271006 3.462125 9 H 3.246220 3.459517 3.252964 2.118666 1.091869 10 H 3.966922 3.069142 2.700884 3.028194 2.280210 11 H 4.458387 3.840395 2.979115 3.486164 2.104448 12 H 1.093239 2.333091 3.040533 2.896687 3.161033 13 H 3.437239 2.076899 1.093278 4.467172 3.828829 14 H 2.994388 2.307413 1.093239 3.983842 3.091610 15 H 2.888839 3.134630 3.974674 1.093239 2.308012 16 H 3.130171 3.890302 4.484069 1.093278 2.079852 6 7 8 9 10 6 C 0.000000 7 H 4.494084 0.000000 8 H 3.281864 2.287625 0.000000 9 H 2.117453 4.099198 4.024151 0.000000 10 H 1.093239 4.530750 2.860876 3.111060 0.000000 11 H 1.093278 5.318962 4.139630 2.315634 1.907460 12 H 3.991912 1.889344 3.164054 2.870594 4.459950 13 H 2.979349 4.125936 2.319113 4.110371 2.660389 14 H 2.706502 4.016356 3.150955 2.861426 3.110376 15 H 3.076193 2.860500 2.865145 3.125345 3.113068 16 H 3.466859 3.403305 4.124385 2.282005 4.048292 11 12 13 14 15 11 H 0.000000 12 H 4.522136 0.000000 13 H 3.258989 4.069057 0.000000 14 H 2.662432 3.091305 1.899958 0.000000 15 H 4.103687 3.301279 4.513182 4.460045 0.000000 16 H 4.174712 2.864514 5.318383 4.538906 1.896955 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 -1.377394 -1.271417 -0.308112 2 6 0 -1.550342 -0.006853 0.368049 3 6 0 -1.310350 1.285558 -0.231303 4 6 0 1.376408 -1.298133 0.291228 5 6 0 1.556541 -0.006523 -0.330402 6 6 0 1.312708 1.308883 0.216745 7 1 0 -1.659328 -2.057278 0.397716 8 1 0 -1.412157 -0.041441 1.450587 9 1 0 1.415530 -0.039521 -1.412624 10 1 0 0.952043 1.552856 1.219526 11 1 0 1.544302 2.090016 -0.512263 12 1 0 -1.026864 -1.544141 -1.307071 13 1 0 -1.555427 2.066230 0.493779 14 1 0 -0.960020 1.545570 -1.233717 15 1 0 1.012780 -1.558850 1.288711 16 1 0 1.643718 -2.082533 -0.421878 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0518967 2.7965558 1.8712266 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 211.3680642201 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.34D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723741. 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) = -231.499259748 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0065 ********************************************************************** 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 -- -11.19160 -11.19113 -11.18868 -11.18803 -11.18484 Alpha occ. eigenvalues -- -11.18135 -1.04930 -1.02552 -0.91586 -0.88795 Alpha occ. eigenvalues -- -0.74848 -0.74276 -0.62441 -0.62219 -0.61119 Alpha occ. eigenvalues -- -0.59845 -0.52613 -0.51040 -0.50731 -0.49650 Alpha occ. eigenvalues -- -0.41941 -0.32904 -0.23132 Alpha virt. eigenvalues -- 0.05455 0.17360 0.22190 0.25849 0.28413 Alpha virt. eigenvalues -- 0.28652 0.32500 0.33598 0.34713 0.35219 Alpha virt. eigenvalues -- 0.38486 0.38758 0.43255 0.48898 0.49391 Alpha virt. eigenvalues -- 0.55470 0.56784 0.86078 0.86831 0.93557 Alpha virt. eigenvalues -- 0.94364 0.98018 0.99838 1.00632 1.01791 Alpha virt. eigenvalues -- 1.04566 1.05771 1.09603 1.10650 1.16311 Alpha virt. eigenvalues -- 1.18957 1.23958 1.28020 1.28910 1.32035 Alpha virt. eigenvalues -- 1.32673 1.32794 1.36046 1.36071 1.40766 Alpha virt. eigenvalues -- 1.41026 1.53313 1.53742 1.54565 1.56386 Alpha virt. eigenvalues -- 1.64485 1.78800 1.88598 1.99249 2.17439 Alpha virt. eigenvalues -- 2.25497 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.284163 0.449690 -0.078599 0.058220 -0.007875 -0.007070 2 C 0.449690 5.185980 0.418240 -0.008068 -0.018361 -0.010376 3 C -0.078599 0.418240 5.303913 -0.007117 -0.010201 0.077345 4 C 0.058220 -0.008068 -0.007117 5.278904 0.449567 -0.063415 5 C -0.007875 -0.018361 -0.010201 0.449567 5.186335 0.418239 6 C -0.007070 -0.010376 0.077345 -0.063415 0.418239 5.299939 7 H 0.382572 -0.067575 0.003326 0.000105 0.000043 -0.000008 8 H -0.045969 0.403554 -0.047318 0.000483 0.000281 0.000378 9 H 0.000495 0.000325 0.000387 -0.051039 0.401173 -0.052354 10 H 0.000025 0.000237 -0.000741 0.000203 -0.032721 0.381604 11 H 0.000004 0.000053 -0.000982 0.002313 -0.060285 0.386608 12 H 0.380356 -0.024105 -0.000233 0.000237 0.000437 0.000018 13 H 0.003044 -0.064282 0.383048 0.000002 0.000067 -0.000853 14 H -0.000037 -0.027736 0.382041 0.000029 0.000200 -0.000792 15 H 0.000295 0.000489 0.000013 0.380202 -0.028557 0.000024 16 H 0.000008 0.000033 -0.000005 0.386344 -0.063847 0.002568 7 8 9 10 11 12 1 C 0.382572 -0.045969 0.000495 0.000025 0.000004 0.380356 2 C -0.067575 0.403554 0.000325 0.000237 0.000053 -0.024105 3 C 0.003326 -0.047318 0.000387 -0.000741 -0.000982 -0.000233 4 C 0.000105 0.000483 -0.051039 0.000203 0.002313 0.000237 5 C 0.000043 0.000281 0.401173 -0.032721 -0.060285 0.000437 6 C -0.000008 0.000378 -0.052354 0.381604 0.386608 0.000018 7 H 0.499726 -0.002709 -0.000003 -0.000001 0.000000 -0.020980 8 H -0.002709 0.468789 0.000014 0.000307 -0.000003 0.001440 9 H -0.000003 0.000014 0.489852 0.001911 -0.002071 0.000288 10 H -0.000001 0.000307 0.001911 0.442067 -0.018565 0.000002 11 H 0.000000 -0.000003 -0.002071 -0.018565 0.481605 -0.000001 12 H -0.020980 0.001440 0.000288 0.000002 -0.000001 0.432306 13 H -0.000102 -0.002046 -0.000004 0.000130 -0.000021 -0.000006 14 H -0.000010 0.001521 0.000309 0.000049 0.000129 0.000593 15 H 0.000174 0.000290 0.001790 0.000617 -0.000012 0.000007 16 H -0.000011 -0.000003 -0.002709 -0.000017 -0.000076 0.000165 13 14 15 16 1 C 0.003044 -0.000037 0.000295 0.000008 2 C -0.064282 -0.027736 0.000489 0.000033 3 C 0.383048 0.382041 0.000013 -0.000005 4 C 0.000002 0.000029 0.380202 0.386344 5 C 0.000067 0.000200 -0.028557 -0.063847 6 C -0.000853 -0.000792 0.000024 0.002568 7 H -0.000102 -0.000010 0.000174 -0.000011 8 H -0.002046 0.001521 0.000290 -0.000003 9 H -0.000004 0.000309 0.001790 -0.002709 10 H 0.000130 0.000049 0.000617 -0.000017 11 H -0.000021 0.000129 -0.000012 -0.000076 12 H -0.000006 0.000593 0.000007 0.000165 13 H 0.491993 -0.019411 0.000000 0.000000 14 H -0.019411 0.432288 0.000002 -0.000001 15 H 0.000000 0.000002 0.441914 -0.020097 16 H 0.000000 -0.000001 -0.020097 0.489665 Mulliken charges: 1 1 C -0.419323 2 C -0.238098 3 C -0.423116 4 C -0.426968 5 C -0.234496 6 C -0.431855 7 H 0.205453 8 H 0.220993 9 H 0.211635 10 H 0.224892 11 H 0.211304 12 H 0.229477 13 H 0.208441 14 H 0.230826 15 H 0.222848 16 H 0.207985 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015607 2 C -0.017105 3 C 0.016151 4 C 0.003865 5 C -0.022861 6 C 0.004342 Electronic spatial extent (au): = 702.3064 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1972 Y= -0.0127 Z= -0.0494 Tot= 0.2037 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.5508 YY= -36.2606 ZZ= -35.5514 XY= 0.0190 XZ= -2.0839 YZ= -0.0054 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.7632 YY= 3.5270 ZZ= 4.2362 XY= 0.0190 XZ= -2.0839 YZ= -0.0054 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8598 YYY= -0.0352 ZZZ= 0.0288 XYY= -0.1230 XXY= -0.5429 XXZ= -0.1181 XZZ= -0.4931 YZZ= -0.2721 YYZ= -0.6228 XYZ= -0.3750 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -597.9640 YYYY= -360.9651 ZZZZ= -90.9841 XXXY= 0.1163 XXXZ= -11.8974 YYYX= -0.0127 YYYZ= -0.0890 ZZZX= -2.9035 ZZZY= 0.0230 XXYY= -146.2811 XXZZ= -104.8043 YYZZ= -69.0545 XXYZ= 0.0479 YYXZ= -6.8536 ZZXY= 0.0731 N-N= 2.113680642201D+02 E-N=-9.597969910874D+02 KE= 2.300060460725D+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 0.029996613 0.062970466 -0.018179204 2 6 0.034427854 -0.081863399 0.032894439 3 6 0.005658859 0.048356600 0.036806764 4 6 0.009815709 -0.048376147 -0.044871481 5 6 -0.042797250 0.056469267 -0.020227665 6 6 -0.044825261 -0.032726921 0.015683761 7 1 0.004620484 -0.020271232 0.010687876 8 1 -0.023751342 -0.008728599 -0.016466592 9 1 0.025273350 0.005976892 0.017310808 10 1 0.015062744 -0.011588629 0.018191721 11 1 -0.005574403 0.019330678 -0.004306437 12 1 -0.006845346 0.011192677 -0.024288851 13 1 0.009184184 -0.020383821 0.001427232 14 1 -0.024864594 0.011709546 -0.003389893 15 1 0.023136263 -0.011287980 0.002000013 16 1 -0.008517864 0.019220602 -0.003272492 ------------------------------------------------------------------- Cartesian Forces: Max 0.081863399 RMS 0.028059935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043366275 RMS 0.012848162 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 --- 0.00420 0.00943 0.00990 0.01619 0.01627 Eigenvalues --- 0.01703 0.02056 0.02186 0.02303 0.02362 Eigenvalues --- 0.02852 0.02899 0.03167 0.03600 0.06098 Eigenvalues --- 0.06800 0.10267 0.10571 0.10702 0.11470 Eigenvalues --- 0.11950 0.12634 0.13637 0.13767 0.14530 Eigenvalues --- 0.14630 0.17691 0.21747 0.34436 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.35906 0.37304 Eigenvalues --- 0.38912 0.389471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D12 D10 D25 D24 1 0.22780 0.22758 0.22500 0.22356 0.22322 D9 D11 D26 D22 D30 1 0.22102 0.22067 0.21929 0.21898 0.21888 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04159 -0.04159 0.00023 0.01703 2 R2 -0.65966 0.65966 0.00180 0.00943 3 R3 0.00178 -0.00178 -0.01454 0.00990 4 R4 0.00131 -0.00131 -0.01397 0.01619 5 R5 -0.03662 0.03662 -0.00604 0.01627 6 R6 0.00000 0.00000 0.00047 0.00420 7 R7 0.65949 -0.65949 -0.00512 0.02056 8 R8 -0.00178 0.00178 -0.00153 0.02186 9 R9 -0.00131 0.00131 0.00400 0.02303 10 R10 -0.03933 0.03933 0.00121 0.02362 11 R11 -0.00131 0.00131 0.00066 0.02852 12 R12 -0.00178 0.00178 0.00317 0.02899 13 R13 0.03482 -0.03482 0.00077 0.03167 14 R14 0.00000 0.00000 -0.00144 0.03600 15 R15 0.00131 -0.00131 -0.02608 0.06098 16 R16 0.00178 -0.00178 -0.00076 0.06800 17 A1 0.07904 -0.07904 0.00537 0.10267 18 A2 0.00579 -0.00579 0.00936 0.10571 19 A3 0.00910 -0.00910 0.01319 0.10702 20 A4 -0.01196 0.01196 0.00686 0.11470 21 A5 -0.01369 0.01369 0.00228 0.11950 22 A6 -0.01385 0.01385 -0.00059 0.12634 23 A7 -0.00360 0.00360 -0.00601 0.13637 24 A8 0.01539 -0.01539 -0.00427 0.13767 25 A9 -0.01195 0.01195 -0.00193 0.14530 26 A10 -0.08062 0.08062 -0.00233 0.14630 27 A11 -0.00854 0.00854 0.00588 0.17691 28 A12 -0.00650 0.00650 0.00812 0.21747 29 A13 0.01384 -0.01384 0.00001 0.34436 30 A14 0.01004 -0.01004 -0.01010 0.34437 31 A15 0.01586 -0.01586 -0.00266 0.34437 32 A16 -0.07845 0.07845 -0.00733 0.34437 33 A17 0.01190 -0.01190 0.00003 0.34441 34 A18 0.01191 -0.01191 -0.00127 0.34441 35 A19 -0.00703 0.00703 -0.01848 0.34441 36 A20 -0.00950 0.00950 -0.00670 0.34441 37 A21 0.01506 -0.01506 -0.00508 0.34598 38 A22 0.00388 -0.00388 -0.00670 0.34598 39 A23 -0.01584 0.01584 -0.03534 0.35906 40 A24 0.01222 -0.01222 0.00002 0.37304 41 A25 0.07974 -0.07974 0.00485 0.38912 42 A26 -0.00814 0.00814 0.00666 0.38947 43 A27 -0.01375 0.01375 0.000001000.00000 44 A28 0.00450 -0.00450 0.000001000.00000 45 A29 0.01218 -0.01218 0.000001000.00000 46 A30 -0.01704 0.01704 0.000001000.00000 47 D1 0.07303 -0.07303 0.000001000.00000 48 D2 0.07615 -0.07615 0.000001000.00000 49 D3 0.04807 -0.04807 0.000001000.00000 50 D4 0.05120 -0.05120 0.000001000.00000 51 D5 -0.01217 0.01217 0.000001000.00000 52 D6 -0.00905 0.00905 0.000001000.00000 53 D7 0.00330 -0.00330 0.000001000.00000 54 D8 0.03720 -0.03720 0.000001000.00000 55 D9 0.07620 -0.07620 0.000001000.00000 56 D10 -0.07542 0.07542 0.000001000.00000 57 D11 -0.04152 0.04152 0.000001000.00000 58 D12 -0.00252 0.00252 0.000001000.00000 59 D13 -0.03273 0.03273 0.000001000.00000 60 D14 0.00118 -0.00118 0.000001000.00000 61 D15 0.04017 -0.04017 0.000001000.00000 62 D16 0.06842 -0.06842 0.000001000.00000 63 D17 0.04944 -0.04944 0.000001000.00000 64 D18 -0.01128 0.01128 0.000001000.00000 65 D19 0.07203 -0.07203 0.000001000.00000 66 D20 0.05305 -0.05305 0.000001000.00000 67 D21 -0.00768 0.00768 0.000001000.00000 68 D22 -0.00423 0.00423 0.000001000.00000 69 D23 0.03292 -0.03292 0.000001000.00000 70 D24 0.07388 -0.07388 0.000001000.00000 71 D25 -0.07773 0.07773 0.000001000.00000 72 D26 -0.04059 0.04059 0.000001000.00000 73 D27 0.00037 -0.00037 0.000001000.00000 74 D28 -0.03710 0.03710 0.000001000.00000 75 D29 0.00005 -0.00005 0.000001000.00000 76 D30 0.04101 -0.04101 0.000001000.00000 77 D31 -0.06912 0.06912 0.000001000.00000 78 D32 -0.07222 0.07222 0.000001000.00000 79 D33 0.01191 -0.01191 0.000001000.00000 80 D34 0.00882 -0.00882 0.000001000.00000 81 D35 -0.04749 0.04749 0.000001000.00000 82 D36 -0.05059 0.05059 0.000001000.00000 83 D37 -0.06440 0.06440 0.000001000.00000 84 D38 0.01079 -0.01079 0.000001000.00000 85 D39 -0.04899 0.04899 0.000001000.00000 86 D40 -0.06796 0.06796 0.000001000.00000 87 D41 0.00723 -0.00723 0.000001000.00000 88 D42 -0.05255 0.05255 0.000001000.00000 RFO step: Lambda0=1.702837972D-02 Lambda=-2.80893757D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.004 Iteration 1 RMS(Cart)= 0.04354020 RMS(Int)= 0.00118232 Iteration 2 RMS(Cart)= 0.00157440 RMS(Int)= 0.00011634 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00011634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72948 -0.04166 0.00000 0.01284 0.01298 2.74246 R2 7.11353 -0.02888 0.00000 -0.20910 -0.20920 6.90433 R3 2.06600 -0.01125 0.00000 0.00050 0.00050 2.06650 R4 2.06592 -0.02017 0.00000 0.00030 0.00030 2.06622 R5 2.73008 -0.02653 0.00000 -0.01174 -0.01159 2.71849 R6 2.06333 -0.01302 0.00000 -0.00007 -0.00007 2.06326 R7 7.11280 -0.02887 0.00000 0.20675 0.20662 7.31942 R8 2.06600 -0.01239 0.00000 -0.00063 -0.00063 2.06536 R9 2.06592 -0.02012 0.00000 -0.00053 -0.00053 2.06540 R10 2.73007 -0.04337 0.00000 -0.01267 -0.01253 2.71754 R11 2.06592 -0.01932 0.00000 -0.00052 -0.00052 2.06540 R12 2.06600 -0.01306 0.00000 -0.00064 -0.00064 2.06536 R13 2.73137 -0.02842 0.00000 0.01077 0.01092 2.74229 R14 2.06333 -0.01064 0.00000 -0.00006 -0.00006 2.06327 R15 2.06592 -0.01914 0.00000 0.00031 0.00031 2.06623 R16 2.06600 -0.01416 0.00000 0.00048 0.00048 2.06648 A1 0.95228 -0.00400 0.00000 0.02477 0.02505 0.97732 A2 1.87153 0.01843 0.00000 0.00217 0.00220 1.87373 A3 2.32480 -0.01538 0.00000 0.00257 0.00242 2.32722 A4 2.19813 0.00723 0.00000 -0.00370 -0.00398 2.19415 A5 1.64012 -0.00273 0.00000 -0.00426 -0.00427 1.63585 A6 2.08667 -0.00292 0.00000 -0.00441 -0.00443 2.08224 A7 2.17623 0.01570 0.00000 -0.00108 -0.00089 2.17534 A8 2.00561 -0.00510 0.00000 0.00488 0.00479 2.01041 A9 2.00274 -0.00432 0.00000 -0.00373 -0.00379 1.99894 A10 0.98472 0.00533 0.00000 -0.02545 -0.02519 0.95954 A11 1.90330 0.01188 0.00000 -0.00241 -0.00238 1.90092 A12 2.27365 -0.00885 0.00000 -0.00227 -0.00243 2.27122 A13 2.16289 0.00449 0.00000 0.00445 0.00420 2.16709 A14 1.63264 -0.00162 0.00000 0.00325 0.00323 1.63587 A15 2.10612 -0.00321 0.00000 0.00494 0.00492 2.11104 A16 0.94662 -0.00188 0.00000 -0.02486 -0.02458 0.92203 A17 1.62376 -0.00067 0.00000 0.00384 0.00383 1.62759 A18 2.18521 0.00648 0.00000 0.00383 0.00357 2.18878 A19 2.27481 -0.00941 0.00000 -0.00243 -0.00258 2.27223 A20 1.90742 0.01313 0.00000 -0.00272 -0.00269 1.90473 A21 2.10059 -0.00351 0.00000 0.00470 0.00468 2.10527 A22 2.25200 0.00785 0.00000 0.00115 0.00134 2.25334 A23 1.96423 -0.00161 0.00000 -0.00490 -0.00497 1.95926 A24 1.96159 -0.00057 0.00000 0.00396 0.00389 1.96548 A25 0.98117 0.00722 0.00000 0.02511 0.02541 1.00658 A26 1.61591 0.00053 0.00000 -0.00245 -0.00245 1.61346 A27 2.15097 0.00378 0.00000 -0.00424 -0.00453 2.14644 A28 2.22179 -0.00272 0.00000 0.00127 0.00111 2.22290 A29 1.94130 0.00658 0.00000 0.00404 0.00406 1.94535 A30 2.12008 -0.00395 0.00000 -0.00543 -0.00545 2.11463 D1 1.03140 0.00753 0.00000 0.02302 0.02309 1.05449 D2 -1.62127 -0.00523 0.00000 0.02373 0.02373 -1.59755 D3 -3.11814 0.00485 0.00000 0.01503 0.01521 -3.10292 D4 0.51238 -0.00791 0.00000 0.01574 0.01584 0.52822 D5 0.04501 -0.00326 0.00000 -0.00416 -0.00417 0.04084 D6 -2.60766 -0.01602 0.00000 -0.00345 -0.00354 -2.61120 D7 3.01532 0.00647 0.00000 0.00116 0.00115 3.01647 D8 0.66966 0.01487 0.00000 0.01212 0.01202 0.68168 D9 -1.61458 0.01735 0.00000 0.02434 0.02432 -1.59026 D10 1.51149 -0.01167 0.00000 -0.02399 -0.02399 1.48751 D11 -0.83417 -0.00328 0.00000 -0.01303 -0.01312 -0.84729 D12 -3.11841 -0.00080 0.00000 -0.00081 -0.00081 -3.11922 D13 -0.78162 -0.00997 0.00000 -0.01058 -0.01048 -0.79210 D14 -3.12729 -0.00157 0.00000 0.00039 0.00039 -3.12689 D15 0.87166 0.00091 0.00000 0.01260 0.01270 0.88436 D16 -1.10661 -0.00949 0.00000 0.02156 0.02153 -1.08509 D17 3.10574 -0.00830 0.00000 0.01563 0.01547 3.12121 D18 -0.01967 0.00517 0.00000 -0.00321 -0.00318 -0.02285 D19 1.54677 0.00304 0.00000 0.02297 0.02301 1.56977 D20 -0.52407 0.00424 0.00000 0.01704 0.01695 -0.50711 D21 2.63371 0.01771 0.00000 -0.00179 -0.00170 2.63201 D22 3.11432 -0.00213 0.00000 -0.00136 -0.00135 3.11297 D23 -0.73379 -0.01363 0.00000 0.01004 0.01015 -0.72364 D24 1.55349 -0.01477 0.00000 0.02303 0.02304 1.57653 D25 -1.57242 0.01471 0.00000 -0.02423 -0.02424 -1.59666 D26 0.86266 0.00321 0.00000 -0.01283 -0.01274 0.84992 D27 -3.13325 0.00207 0.00000 0.00016 0.00015 -3.13310 D28 0.71601 0.01175 0.00000 -0.01136 -0.01146 0.70455 D29 -3.13210 0.00025 0.00000 0.00004 0.00004 -3.13206 D30 -0.84482 -0.00089 0.00000 0.01302 0.01292 -0.83190 D31 1.02994 0.00523 0.00000 -0.02179 -0.02175 1.00819 D32 -1.59082 -0.00714 0.00000 -0.02310 -0.02312 -1.61394 D33 0.01305 -0.00370 0.00000 0.00347 0.00345 0.01650 D34 -2.60771 -0.01607 0.00000 0.00217 0.00208 -2.60563 D35 3.12507 0.00497 0.00000 -0.01505 -0.01488 3.11019 D36 0.50431 -0.00740 0.00000 -0.01635 -0.01625 0.48806 D37 -1.10188 -0.00668 0.00000 -0.02031 -0.02035 -1.12223 D38 0.01174 0.00577 0.00000 0.00372 0.00373 0.01547 D39 -3.13683 -0.00832 0.00000 -0.01545 -0.01562 3.13073 D40 1.51951 0.00542 0.00000 -0.02111 -0.02108 1.49843 D41 2.63313 0.01787 0.00000 0.00292 0.00300 2.63613 D42 -0.51544 0.00378 0.00000 -0.01625 -0.01635 -0.53179 Item Value Threshold Converged? Maximum Force 0.043366 0.000450 NO RMS Force 0.012848 0.000300 NO Maximum Displacement 0.115537 0.001800 NO RMS Displacement 0.045034 0.001200 NO Predicted change in Energy= 6.823089D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.804244 -0.263183 0.252659 2 6 0 -1.244533 0.410179 -0.904675 3 6 0 -0.362262 -0.203989 -1.860636 4 6 0 0.419683 0.266923 1.903541 5 6 0 1.250763 -0.367507 0.916208 6 6 0 1.777099 0.174993 -0.322548 7 1 0 -2.461441 0.449542 0.758575 8 1 0 -1.116612 1.489199 -0.797688 9 1 0 1.082462 -1.445060 0.864604 10 1 0 1.637771 1.185363 -0.716584 11 1 0 2.389107 -0.559787 -0.852981 12 1 0 -1.687481 -1.269168 0.664822 13 1 0 -0.115000 0.526623 -2.634970 14 1 0 0.047183 -1.216869 -1.892111 15 1 0 -0.001132 1.275313 1.928644 16 1 0 0.188638 -0.452572 2.693140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451246 0.000000 3 C 2.559069 1.438563 0.000000 4 C 2.819977 3.267448 3.873270 0.000000 5 C 3.127978 3.185422 3.215502 1.438061 0.000000 6 C 3.653612 3.086170 2.661993 2.608927 1.451156 7 H 1.093542 2.061266 3.419637 3.105668 3.804323 8 H 2.155668 1.091831 2.136771 3.339281 3.462551 9 H 3.178739 3.462249 3.324819 2.109395 1.091838 10 H 3.858132 2.990646 2.690592 3.031884 2.286305 11 H 4.346793 3.761229 2.951609 3.487189 2.112541 12 H 1.093397 2.340882 3.044462 2.886891 3.083742 13 H 3.437403 2.069619 1.092944 4.577271 3.908406 14 H 2.989538 2.300184 1.092960 4.092354 3.171226 15 H 2.902948 3.212818 4.083796 1.092963 2.300244 16 H 3.156484 3.967694 4.593709 1.092942 2.071916 6 7 8 9 10 6 C 0.000000 7 H 4.382856 0.000000 8 H 3.213481 2.304648 0.000000 9 H 2.125188 4.019951 4.026042 0.000000 10 H 1.093400 4.418265 2.772277 3.118918 0.000000 11 H 1.093533 5.209959 4.060969 2.332623 1.904904 12 H 3.881213 1.887264 3.173864 2.782703 4.357787 13 H 3.008484 4.126485 2.303342 4.191475 2.680736 14 H 2.719084 4.012014 3.142449 2.953532 3.111680 15 H 3.072568 2.846767 2.953460 3.115572 3.113089 16 H 3.465750 3.402832 4.202384 2.264398 4.050807 11 12 13 14 15 11 H 0.000000 12 H 4.407439 0.000000 13 H 3.259804 4.072615 0.000000 14 H 2.645024 3.090259 1.902080 0.000000 15 H 4.101009 3.303847 4.626021 4.561959 0.000000 16 H 4.174750 2.881098 5.425843 4.650665 1.898961 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 -1.097758 -1.450202 -0.310523 2 6 0 -1.531613 -0.243255 0.368568 3 6 0 -1.563950 1.064737 -0.229408 4 6 0 1.630227 -1.063521 0.290181 5 6 0 1.539957 0.230969 -0.329629 6 6 0 1.028218 1.473948 0.217160 7 1 0 -1.224956 -2.281485 0.388493 8 1 0 -1.391324 -0.243332 1.451349 9 1 0 1.409977 0.163274 -1.411587 10 1 0 0.627701 1.642345 1.220531 11 1 0 1.106611 2.291112 -0.505275 12 1 0 -0.700596 -1.647414 -1.309966 13 1 0 -1.951213 1.779012 0.501594 14 1 0 -1.271307 1.388672 -1.231401 15 1 0 1.325137 -1.390878 1.287339 16 1 0 2.039483 -1.777363 -0.429167 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0841098 2.7792114 1.8702350 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 211.3879702947 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.33D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-ts-QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996196 -0.001489 -0.000072 -0.087128 Ang= -10.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723763. 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) = -231.498288755 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0065 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 0.026261322 0.064533009 -0.020955540 2 6 0.030680717 -0.082422204 0.037974805 3 6 0.008542242 0.047221321 0.039382832 4 6 0.005789255 -0.046828266 -0.046703417 5 6 -0.039463378 0.055396474 -0.025829581 6 6 -0.040351006 -0.033293266 0.017741048 7 1 0.005197667 -0.019904370 0.009944254 8 1 -0.024883821 -0.008749189 -0.014720050 9 1 0.026453361 0.005871670 0.015497030 10 1 0.015191252 -0.011734709 0.018256107 11 1 -0.005698897 0.019065764 -0.003224726 12 1 -0.006983066 0.011325768 -0.024433266 13 1 0.009922184 -0.020576603 0.000774415 14 1 -0.024613860 0.011572265 -0.003251169 15 1 0.022908223 -0.011116825 0.001967853 16 1 -0.008952196 0.019639162 -0.002420595 ------------------------------------------------------------------- Cartesian Forces: Max 0.082422204 RMS 0.028049084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046860453 RMS 0.012869290 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 --- 0.00420 0.00944 0.00995 0.01618 0.01627 Eigenvalues --- 0.02056 0.02186 0.02251 0.02281 0.02416 Eigenvalues --- 0.02835 0.02898 0.03165 0.03626 0.06109 Eigenvalues --- 0.06788 0.10188 0.10549 0.10814 0.11452 Eigenvalues --- 0.11942 0.12612 0.13659 0.13774 0.14528 Eigenvalues --- 0.14640 0.17699 0.21727 0.34436 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34441 0.34598 0.34598 0.35887 0.37318 Eigenvalues --- 0.38913 0.389491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D25 D24 D26 D22 1 0.23365 0.22932 0.22898 0.22509 0.22465 D30 D12 D23 D28 D10 1 0.22453 0.22162 0.22042 0.22020 0.21898 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.04035 -0.04035 0.00627 0.02281 2 R2 -0.65955 0.65955 -0.00176 0.00944 3 R3 0.00178 -0.00178 -0.01430 0.00995 4 R4 0.00131 -0.00131 -0.01343 0.01618 5 R5 -0.03770 0.03770 -0.00721 0.01627 6 R6 0.00000 0.00000 -0.00526 0.02056 7 R7 0.65874 -0.65874 -0.00006 0.02186 8 R8 -0.00178 0.00178 0.00387 0.02251 9 R9 -0.00131 0.00131 0.00050 0.00420 10 R10 -0.04039 0.04039 0.00163 0.02416 11 R11 -0.00131 0.00131 0.00262 0.02835 12 R12 -0.00178 0.00178 -0.00156 0.02898 13 R13 0.03356 -0.03356 -0.00201 0.03165 14 R14 0.00000 0.00000 -0.00229 0.03626 15 R15 0.00131 -0.00131 -0.02590 0.06109 16 R16 0.00178 -0.00178 -0.00119 0.06788 17 A1 0.08171 -0.08171 0.00842 0.10188 18 A2 0.00756 -0.00756 0.00256 0.10549 19 A3 0.00726 -0.00726 0.01489 0.10814 20 A4 -0.01129 0.01129 0.00629 0.11452 21 A5 -0.01262 0.01262 0.00309 0.11942 22 A6 -0.01470 0.01470 -0.00070 0.12612 23 A7 -0.00742 0.00742 -0.00712 0.13659 24 A8 0.01842 -0.01842 0.00224 0.13774 25 A9 -0.00875 0.00875 0.00230 0.14528 26 A10 -0.07818 0.07818 -0.00163 0.14640 27 A11 -0.00730 0.00730 0.00540 0.17699 28 A12 -0.00754 0.00754 0.00798 0.21727 29 A13 0.01520 -0.01520 -0.00116 0.34436 30 A14 0.01118 -0.01118 -0.01123 0.34437 31 A15 0.01473 -0.01473 0.00000 0.34437 32 A16 -0.07550 0.07550 -0.00596 0.34437 33 A17 0.01291 -0.01291 -0.00627 0.34441 34 A18 0.01315 -0.01315 -0.00896 0.34441 35 A19 -0.00806 0.00806 0.00000 0.34441 36 A20 -0.00807 0.00807 -0.01633 0.34441 37 A21 0.01406 -0.01406 -0.00628 0.34598 38 A22 -0.00100 0.00100 -0.00556 0.34598 39 A23 -0.01208 0.01208 -0.03552 0.35887 40 A24 0.01572 -0.01572 0.00263 0.37318 41 A25 0.08277 -0.08277 0.00522 0.38913 42 A26 -0.00655 0.00655 0.00611 0.38949 43 A27 -0.01271 0.01271 0.000001000.00000 44 A28 0.00404 -0.00404 0.000001000.00000 45 A29 0.01264 -0.01264 0.000001000.00000 46 A30 -0.01821 0.01821 0.000001000.00000 47 D1 0.07764 -0.07764 0.000001000.00000 48 D2 0.07410 -0.07410 0.000001000.00000 49 D3 0.05536 -0.05536 0.000001000.00000 50 D4 0.05182 -0.05182 0.000001000.00000 51 D5 -0.01290 0.01290 0.000001000.00000 52 D6 -0.01644 0.01644 0.000001000.00000 53 D7 0.00478 -0.00478 0.000001000.00000 54 D8 0.03933 -0.03933 0.000001000.00000 55 D9 0.07714 -0.07714 0.000001000.00000 56 D10 -0.07502 0.07502 0.000001000.00000 57 D11 -0.04046 0.04046 0.000001000.00000 58 D12 -0.00265 0.00265 0.000001000.00000 59 D13 -0.03360 0.03360 0.000001000.00000 60 D14 0.00096 -0.00096 0.000001000.00000 61 D15 0.03877 -0.03877 0.000001000.00000 62 D16 0.06517 -0.06517 0.000001000.00000 63 D17 0.04241 -0.04241 0.000001000.00000 64 D18 -0.01084 0.01084 0.000001000.00000 65 D19 0.07539 -0.07539 0.000001000.00000 66 D20 0.05263 -0.05263 0.000001000.00000 67 D21 -0.00062 0.00062 0.000001000.00000 68 D22 -0.00373 0.00373 0.000001000.00000 69 D23 0.03172 -0.03172 0.000001000.00000 70 D24 0.07399 -0.07399 0.000001000.00000 71 D25 -0.07746 0.07746 0.000001000.00000 72 D26 -0.04201 0.04201 0.000001000.00000 73 D27 0.00025 -0.00025 0.000001000.00000 74 D28 -0.03551 0.03551 0.000001000.00000 75 D29 -0.00006 0.00006 0.000001000.00000 76 D30 0.04220 -0.04220 0.000001000.00000 77 D31 -0.06509 0.06509 0.000001000.00000 78 D32 -0.07514 0.07514 0.000001000.00000 79 D33 0.01148 -0.01148 0.000001000.00000 80 D34 0.00143 -0.00143 0.000001000.00000 81 D35 -0.03987 0.03987 0.000001000.00000 82 D36 -0.04992 0.04992 0.000001000.00000 83 D37 -0.06805 0.06805 0.000001000.00000 84 D38 0.01082 -0.01082 0.000001000.00000 85 D39 -0.05684 0.05684 0.000001000.00000 86 D40 -0.06456 0.06456 0.000001000.00000 87 D41 0.01431 -0.01431 0.000001000.00000 88 D42 -0.05335 0.05335 0.000001000.00000 RFO step: Lambda0=2.441986593D-02 Lambda=-2.79733088D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.080 Iteration 1 RMS(Cart)= 0.04229852 RMS(Int)= 0.00292650 Iteration 2 RMS(Cart)= 0.00440023 RMS(Int)= 0.00014463 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00014462 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74246 -0.04686 0.00000 0.00700 0.00706 2.74952 R2 6.90433 -0.02420 0.00000 -0.22829 -0.22826 6.67606 R3 2.06650 -0.01150 0.00000 -0.00068 -0.00068 2.06581 R4 2.06622 -0.02038 0.00000 -0.00179 -0.00179 2.06443 R5 2.71849 -0.02268 0.00000 -0.01514 -0.01493 2.70356 R6 2.06326 -0.01300 0.00000 -0.00140 -0.00140 2.06186 R7 7.31942 -0.03282 0.00000 0.18447 0.18425 7.50367 R8 2.06536 -0.01206 0.00000 -0.00186 -0.00186 2.06350 R9 2.06540 -0.01985 0.00000 -0.00256 -0.00256 2.06284 R10 2.71754 -0.03797 0.00000 -0.01745 -0.01724 2.70030 R11 2.06540 -0.01903 0.00000 -0.00247 -0.00247 2.06293 R12 2.06536 -0.01278 0.00000 -0.00194 -0.00194 2.06342 R13 2.74229 -0.03230 0.00000 0.00622 0.00631 2.74860 R14 2.06327 -0.01060 0.00000 -0.00114 -0.00114 2.06213 R15 2.06623 -0.01936 0.00000 -0.00168 -0.00168 2.06455 R16 2.06648 -0.01444 0.00000 -0.00100 -0.00100 2.06548 A1 0.97732 -0.00312 0.00000 0.02296 0.02329 1.00061 A2 1.87373 0.01785 0.00000 0.00903 0.00904 1.88277 A3 2.32722 -0.01551 0.00000 -0.00353 -0.00377 2.32345 A4 2.19415 0.00721 0.00000 -0.00209 -0.00255 2.19160 A5 1.63585 -0.00345 0.00000 -0.00294 -0.00276 1.63309 A6 2.08224 -0.00233 0.00000 -0.00546 -0.00549 2.07675 A7 2.17534 0.01540 0.00000 -0.00135 -0.00115 2.17419 A8 2.01041 -0.00579 0.00000 0.00603 0.00588 2.01628 A9 1.99894 -0.00342 0.00000 -0.00176 -0.00179 1.99715 A10 0.95954 0.00492 0.00000 -0.02523 -0.02500 0.93454 A11 1.90092 0.01230 0.00000 0.00312 0.00317 1.90409 A12 2.27122 -0.00858 0.00000 -0.00659 -0.00664 2.26458 A13 2.16709 0.00450 0.00000 0.00640 0.00633 2.17342 A14 1.63587 -0.00121 0.00000 0.00505 0.00488 1.64075 A15 2.11104 -0.00369 0.00000 0.00344 0.00340 2.11444 A16 0.92203 -0.00211 0.00000 -0.02610 -0.02586 0.89618 A17 1.62759 -0.00010 0.00000 0.00570 0.00554 1.63313 A18 2.18878 0.00639 0.00000 0.00566 0.00556 2.19434 A19 2.27223 -0.00915 0.00000 -0.00665 -0.00672 2.26551 A20 1.90473 0.01354 0.00000 0.00273 0.00279 1.90751 A21 2.10527 -0.00403 0.00000 0.00343 0.00339 2.10866 A22 2.25334 0.00778 0.00000 -0.00165 -0.00143 2.25191 A23 1.95926 -0.00074 0.00000 -0.00182 -0.00186 1.95740 A24 1.96548 -0.00132 0.00000 0.00677 0.00662 1.97209 A25 1.00658 0.00732 0.00000 0.02537 0.02568 1.03226 A26 1.61346 0.00010 0.00000 0.00020 0.00036 1.61382 A27 2.14644 0.00404 0.00000 -0.00208 -0.00253 2.14391 A28 2.22290 -0.00295 0.00000 -0.00158 -0.00185 2.22105 A29 1.94535 0.00613 0.00000 0.00775 0.00771 1.95307 A30 2.11463 -0.00350 0.00000 -0.00679 -0.00681 2.10781 D1 1.05449 0.00659 0.00000 0.02429 0.02447 1.07896 D2 -1.59755 -0.00627 0.00000 0.01778 0.01787 -1.57968 D3 -3.10292 0.00475 0.00000 0.01519 0.01548 -3.08745 D4 0.52822 -0.00812 0.00000 0.00868 0.00887 0.53709 D5 0.04084 -0.00333 0.00000 -0.01003 -0.00996 0.03088 D6 -2.61120 -0.01620 0.00000 -0.01654 -0.01657 -2.62777 D7 3.01647 0.00677 0.00000 0.00391 0.00393 3.02040 D8 0.68168 0.01470 0.00000 0.02002 0.01998 0.70166 D9 -1.59026 0.01686 0.00000 0.03017 0.03024 -1.56001 D10 1.48751 -0.01115 0.00000 -0.02755 -0.02760 1.45990 D11 -0.84729 -0.00321 0.00000 -0.01144 -0.01156 -0.85884 D12 -3.11922 -0.00106 0.00000 -0.00129 -0.00129 -3.12051 D13 -0.79210 -0.00944 0.00000 -0.01539 -0.01535 -0.80745 D14 -3.12689 -0.00151 0.00000 0.00072 0.00070 -3.12619 D15 0.88436 0.00065 0.00000 0.01087 0.01096 0.89532 D16 -1.08509 -0.01015 0.00000 0.02023 0.02034 -1.06474 D17 3.12121 -0.00814 0.00000 0.01441 0.01437 3.13558 D18 -0.02285 0.00523 0.00000 0.00361 0.00369 -0.01916 D19 1.56977 0.00201 0.00000 0.02862 0.02877 1.59855 D20 -0.50711 0.00402 0.00000 0.02280 0.02280 -0.48431 D21 2.63201 0.01739 0.00000 0.01200 0.01212 2.64413 D22 3.11297 -0.00213 0.00000 -0.00166 -0.00166 3.11132 D23 -0.72364 -0.01400 0.00000 0.00344 0.00360 -0.72003 D24 1.57653 -0.01527 0.00000 0.01805 0.01815 1.59468 D25 -1.59666 0.01523 0.00000 -0.01884 -0.01895 -1.61561 D26 0.84992 0.00336 0.00000 -0.01375 -0.01369 0.83623 D27 -3.13310 0.00209 0.00000 0.00086 0.00086 -3.13224 D28 0.70455 0.01204 0.00000 -0.00470 -0.00486 0.69968 D29 -3.13206 0.00017 0.00000 0.00039 0.00040 -3.13166 D30 -0.83190 -0.00110 0.00000 0.01501 0.01495 -0.81695 D31 1.00819 0.00639 0.00000 -0.02033 -0.02046 0.98773 D32 -1.61394 -0.00593 0.00000 -0.02990 -0.03006 -1.64400 D33 0.01650 -0.00357 0.00000 -0.00191 -0.00200 0.01450 D34 -2.60563 -0.01589 0.00000 -0.01148 -0.01160 -2.61724 D35 3.11019 0.00536 0.00000 -0.01394 -0.01390 3.09630 D36 0.48806 -0.00695 0.00000 -0.02351 -0.02350 0.46456 D37 -1.12223 -0.00584 0.00000 -0.02159 -0.02176 -1.14399 D38 0.01547 0.00572 0.00000 0.00916 0.00911 0.02458 D39 3.13073 -0.00843 0.00000 -0.01833 -0.01860 3.11213 D40 1.49843 0.00666 0.00000 -0.01403 -0.01412 1.48431 D41 2.63613 0.01822 0.00000 0.01672 0.01675 2.65288 D42 -0.53179 0.00407 0.00000 -0.01078 -0.01096 -0.54274 Item Value Threshold Converged? Maximum Force 0.046860 0.000450 NO RMS Force 0.012869 0.000300 NO Maximum Displacement 0.122116 0.001800 NO RMS Displacement 0.045025 0.001200 NO Predicted change in Energy=-1.352864D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.746498 -0.261058 0.241890 2 6 0 -1.217217 0.410715 -0.935208 3 6 0 -0.370206 -0.205673 -1.909596 4 6 0 0.429946 0.267550 1.950824 5 6 0 1.222981 -0.368031 0.946335 6 6 0 1.715693 0.173797 -0.310332 7 1 0 -2.400428 0.442348 0.764039 8 1 0 -1.086394 1.489885 -0.841637 9 1 0 1.053193 -1.445316 0.908627 10 1 0 1.575178 1.186996 -0.694083 11 1 0 2.324486 -0.551463 -0.856249 12 1 0 -1.625091 -1.269522 0.644018 13 1 0 -0.128830 0.523614 -2.685644 14 1 0 0.027649 -1.221543 -1.946009 15 1 0 0.020446 1.279020 1.981664 16 1 0 0.205094 -0.451319 2.741360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454984 0.000000 3 C 2.554631 1.430662 0.000000 4 C 2.817231 3.326082 3.970771 0.000000 5 C 3.053767 3.178241 3.274285 1.428939 0.000000 6 C 3.532819 3.008082 2.655676 2.602837 1.454494 7 H 1.093181 2.070853 3.419073 3.074090 3.717397 8 H 2.162306 1.091090 2.127999 3.404589 3.461489 9 H 3.112118 3.464007 3.391926 2.099648 1.091234 10 H 3.742518 2.908303 2.683564 3.025305 2.287602 11 H 4.226482 3.670923 2.913841 3.484211 2.120441 12 H 1.092450 2.341690 3.037673 2.879845 3.002598 13 H 3.435552 2.064306 1.091958 4.677033 3.976644 14 H 2.976077 2.288160 1.091607 4.191008 3.243911 15 H 2.919031 3.285408 4.183160 1.091657 2.287089 16 H 3.176832 4.035248 4.692835 1.091915 2.065223 6 7 8 9 10 6 C 0.000000 7 H 4.262493 0.000000 8 H 3.141029 2.324267 0.000000 9 H 2.132204 3.938488 4.031955 0.000000 10 H 1.092511 4.299543 2.682812 3.125734 0.000000 11 H 1.093004 5.092917 3.975100 2.351584 1.900000 12 H 3.762285 1.883096 3.179889 2.697059 4.250496 13 H 3.027663 4.131232 2.291500 4.265284 2.703708 14 H 2.733479 4.001057 3.132503 3.041507 3.124617 15 H 3.057552 2.836065 3.039833 3.104832 3.096011 16 H 3.462008 3.390750 4.274819 2.250825 4.045179 11 12 13 14 15 11 H 0.000000 12 H 4.285507 0.000000 13 H 3.243645 4.067036 0.000000 14 H 2.629077 3.072799 1.901872 0.000000 15 H 4.088156 3.315442 4.730400 4.656124 0.000000 16 H 4.176679 2.901358 5.523982 4.753543 1.898764 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 -0.855141 -1.537604 -0.310562 2 6 0 -1.489075 -0.418580 0.369798 3 6 0 -1.742883 0.856382 -0.227570 4 6 0 1.808805 -0.842851 0.287348 5 6 0 1.498854 0.407591 -0.330867 6 6 0 0.782125 1.547944 0.218176 7 1 0 -0.847503 -2.387530 0.376905 8 1 0 -1.358138 -0.391482 1.452664 9 1 0 1.388952 0.315694 -1.412656 10 1 0 0.370154 1.647808 1.225096 11 1 0 0.728779 2.376632 -0.492520 12 1 0 -0.440127 -1.663878 -1.313191 13 1 0 -2.231655 1.502840 0.504253 14 1 0 -1.510891 1.215181 -1.232084 15 1 0 1.565440 -1.207490 1.287111 16 1 0 2.318875 -1.485072 -0.433525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1903533 2.7462475 1.8770104 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 211.8330409444 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.32D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-ts-QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997624 -0.001406 -0.000507 -0.068877 Ang= -7.90 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723708. 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) = -231.499618371 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0063 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 0.021357464 0.064796850 -0.023092439 2 6 0.025693053 -0.080942508 0.042874039 3 6 0.012052010 0.045110543 0.040699265 4 6 0.001598761 -0.044411952 -0.047067257 5 6 -0.035530133 0.053057852 -0.030449027 6 6 -0.034515723 -0.033413320 0.018443351 7 1 0.005555065 -0.019077160 0.008749231 8 1 -0.025456615 -0.008433724 -0.012823030 9 1 0.027068113 0.005630872 0.013355585 10 1 0.015014710 -0.011488791 0.017780628 11 1 -0.005357567 0.018404867 -0.002003886 12 1 -0.006951924 0.011049247 -0.023861691 13 1 0.010164784 -0.020337647 0.000055811 14 1 -0.023691619 0.011023431 -0.003166160 15 1 0.021994285 -0.010566822 0.001948955 16 1 -0.008994663 0.019598262 -0.001443374 ------------------------------------------------------------------- Cartesian Forces: Max 0.080942508 RMS 0.027490984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050973224 RMS 0.012650330 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 --- 0.00420 0.00947 0.01046 0.01613 0.01624 Eigenvalues --- 0.02026 0.02189 0.02233 0.02325 0.02470 Eigenvalues --- 0.02766 0.02883 0.03199 0.03679 0.06151 Eigenvalues --- 0.06731 0.10020 0.10492 0.10995 0.11397 Eigenvalues --- 0.11902 0.12543 0.13679 0.13818 0.14562 Eigenvalues --- 0.14676 0.17698 0.21654 0.34436 0.34436 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34443 0.34597 0.34598 0.35810 0.37330 Eigenvalues --- 0.38914 0.389491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D25 D24 D26 D30 1 0.23944 0.23484 0.23444 0.23083 0.23009 D22 D23 D28 D29 D12 1 0.22984 0.22583 0.22549 0.22148 0.21570 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03888 -0.03888 0.01259 0.02325 2 R2 -0.65778 0.65778 -0.00083 0.00947 3 R3 0.00181 -0.00181 -0.01324 0.01046 4 R4 0.00136 -0.00136 -0.01464 0.01613 5 R5 -0.03843 0.03843 -0.00529 0.01624 6 R6 0.00004 -0.00004 -0.00499 0.02026 7 R7 0.65746 -0.65746 0.00260 0.02189 8 R8 -0.00174 0.00174 -0.00305 0.02233 9 R9 -0.00125 0.00125 0.00038 0.00420 10 R10 -0.04109 0.04109 0.00126 0.02470 11 R11 -0.00125 0.00125 0.00216 0.02766 12 R12 -0.00174 0.00174 0.00211 0.02883 13 R13 0.03217 -0.03217 0.00270 0.03199 14 R14 0.00003 -0.00003 -0.00314 0.03679 15 R15 0.00136 -0.00136 -0.02500 0.06151 16 R16 0.00182 -0.00182 -0.00097 0.06731 17 A1 0.08467 -0.08467 0.00955 0.10020 18 A2 0.00902 -0.00902 0.00116 0.10492 19 A3 0.00510 -0.00510 0.01435 0.10995 20 A4 -0.01149 0.01149 0.00542 0.11397 21 A5 -0.01075 0.01075 0.00330 0.11902 22 A6 -0.01553 0.01553 -0.00202 0.12543 23 A7 -0.01112 0.01112 -0.00732 0.13679 24 A8 0.02081 -0.02081 0.00014 0.13818 25 A9 -0.00514 0.00514 0.00257 0.14562 26 A10 -0.07585 0.07585 -0.00088 0.14676 27 A11 -0.00604 0.00604 0.00490 0.17698 28 A12 -0.00805 0.00805 0.00780 0.21654 29 A13 0.01728 -0.01728 -0.01204 0.34436 30 A14 0.01156 -0.01156 -0.00175 0.34436 31 A15 0.01357 -0.01357 -0.00021 0.34437 32 A16 -0.07276 0.07276 -0.00257 0.34437 33 A17 0.01325 -0.01325 -0.00125 0.34441 34 A18 0.01512 -0.01512 -0.00150 0.34441 35 A19 -0.00869 0.00869 0.00010 0.34441 36 A20 -0.00652 0.00652 -0.01872 0.34443 37 A21 0.01297 -0.01297 -0.00575 0.34597 38 A22 -0.00570 0.00570 -0.00574 0.34598 39 A23 -0.00794 0.00794 -0.03483 0.35810 40 A24 0.01855 -0.01855 0.00546 0.37330 41 A25 0.08602 -0.08602 0.00534 0.38914 42 A26 -0.00430 0.00430 0.00572 0.38949 43 A27 -0.01256 0.01256 0.000001000.00000 44 A28 0.00319 -0.00319 0.000001000.00000 45 A29 0.01266 -0.01266 0.000001000.00000 46 A30 -0.01934 0.01934 0.000001000.00000 47 D1 0.08291 -0.08291 0.000001000.00000 48 D2 0.07269 -0.07269 0.000001000.00000 49 D3 0.06322 -0.06322 0.000001000.00000 50 D4 0.05300 -0.05300 0.000001000.00000 51 D5 -0.01322 0.01322 0.000001000.00000 52 D6 -0.02344 0.02344 0.000001000.00000 53 D7 0.00629 -0.00629 0.000001000.00000 54 D8 0.04154 -0.04154 0.000001000.00000 55 D9 0.07839 -0.07839 0.000001000.00000 56 D10 -0.07482 0.07482 0.000001000.00000 57 D11 -0.03957 0.03957 0.000001000.00000 58 D12 -0.00272 0.00272 0.000001000.00000 59 D13 -0.03462 0.03462 0.000001000.00000 60 D14 0.00064 -0.00064 0.000001000.00000 61 D15 0.03749 -0.03749 0.000001000.00000 62 D16 0.06277 -0.06277 0.000001000.00000 63 D17 0.03596 -0.03596 0.000001000.00000 64 D18 -0.01031 0.01031 0.000001000.00000 65 D19 0.07924 -0.07924 0.000001000.00000 66 D20 0.05243 -0.05243 0.000001000.00000 67 D21 0.00615 -0.00615 0.000001000.00000 68 D22 -0.00328 0.00328 0.000001000.00000 69 D23 0.03102 -0.03102 0.000001000.00000 70 D24 0.07471 -0.07471 0.000001000.00000 71 D25 -0.07784 0.07784 0.000001000.00000 72 D26 -0.04354 0.04354 0.000001000.00000 73 D27 0.00015 -0.00015 0.000001000.00000 74 D28 -0.03446 0.03446 0.000001000.00000 75 D29 -0.00016 0.00016 0.000001000.00000 76 D30 0.04353 -0.04353 0.000001000.00000 77 D31 -0.06200 0.06200 0.000001000.00000 78 D32 -0.07864 0.07864 0.000001000.00000 79 D33 0.01095 -0.01095 0.000001000.00000 80 D34 -0.00570 0.00570 0.000001000.00000 81 D35 -0.03284 0.03284 0.000001000.00000 82 D36 -0.04949 0.04949 0.000001000.00000 83 D37 -0.07257 0.07257 0.000001000.00000 84 D38 0.01046 -0.01046 0.000001000.00000 85 D39 -0.06518 0.06518 0.000001000.00000 86 D40 -0.06205 0.06205 0.000001000.00000 87 D41 0.02099 -0.02099 0.000001000.00000 88 D42 -0.05466 0.05466 0.000001000.00000 RFO step: Lambda0=2.875683333D-02 Lambda=-2.69420990D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.136 Iteration 1 RMS(Cart)= 0.04132227 RMS(Int)= 0.00400583 Iteration 2 RMS(Cart)= 0.00609090 RMS(Int)= 0.00019377 Iteration 3 RMS(Cart)= 0.00000448 RMS(Int)= 0.00019374 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019374 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74952 -0.05097 0.00000 0.00178 0.00178 2.75130 R2 6.67606 -0.01845 0.00000 -0.23888 -0.23874 6.43732 R3 2.06581 -0.01142 0.00000 -0.00154 -0.00154 2.06428 R4 2.06443 -0.01976 0.00000 -0.00318 -0.00318 2.06125 R5 2.70356 -0.01765 0.00000 -0.01669 -0.01645 2.68711 R6 2.06186 -0.01249 0.00000 -0.00227 -0.00227 2.05959 R7 7.50367 -0.03590 0.00000 0.16862 0.16831 7.67198 R8 2.06350 -0.01138 0.00000 -0.00264 -0.00264 2.06086 R9 2.06284 -0.01879 0.00000 -0.00383 -0.00383 2.05901 R10 2.70030 -0.03147 0.00000 -0.01985 -0.01959 2.68071 R11 2.06293 -0.01799 0.00000 -0.00369 -0.00369 2.05925 R12 2.06342 -0.01210 0.00000 -0.00277 -0.00277 2.06065 R13 2.74860 -0.03474 0.00000 0.00235 0.00239 2.75099 R14 2.06213 -0.01023 0.00000 -0.00186 -0.00186 2.06027 R15 2.06455 -0.01883 0.00000 -0.00302 -0.00302 2.06153 R16 2.06548 -0.01420 0.00000 -0.00203 -0.00203 2.06344 A1 1.00061 -0.00230 0.00000 0.02215 0.02255 1.02316 A2 1.88277 0.01689 0.00000 0.01389 0.01387 1.89664 A3 2.32345 -0.01533 0.00000 -0.00833 -0.00864 2.31481 A4 2.19160 0.00724 0.00000 -0.00091 -0.00151 2.19010 A5 1.63309 -0.00410 0.00000 -0.00169 -0.00136 1.63173 A6 2.07675 -0.00171 0.00000 -0.00613 -0.00617 2.07058 A7 2.17419 0.01467 0.00000 -0.00187 -0.00165 2.17254 A8 2.01628 -0.00625 0.00000 0.00665 0.00642 2.02271 A9 1.99715 -0.00257 0.00000 0.00036 0.00035 1.99750 A10 0.93454 0.00459 0.00000 -0.02450 -0.02430 0.91024 A11 1.90409 0.01236 0.00000 0.00718 0.00724 1.91134 A12 2.26458 -0.00815 0.00000 -0.00939 -0.00940 2.25518 A13 2.17342 0.00448 0.00000 0.00822 0.00828 2.18170 A14 1.64075 -0.00080 0.00000 0.00612 0.00585 1.64660 A15 2.11444 -0.00406 0.00000 0.00216 0.00210 2.11654 A16 0.89618 -0.00240 0.00000 -0.02669 -0.02649 0.86969 A17 1.63313 0.00045 0.00000 0.00692 0.00667 1.63980 A18 2.19434 0.00633 0.00000 0.00751 0.00754 2.20188 A19 2.26551 -0.00875 0.00000 -0.00944 -0.00948 2.25603 A20 1.90751 0.01370 0.00000 0.00681 0.00690 1.91441 A21 2.10866 -0.00450 0.00000 0.00230 0.00223 2.11088 A22 2.25191 0.00754 0.00000 -0.00397 -0.00370 2.24820 A23 1.95740 0.00012 0.00000 0.00127 0.00123 1.95863 A24 1.97209 -0.00211 0.00000 0.00854 0.00829 1.98038 A25 1.03226 0.00730 0.00000 0.02592 0.02624 1.05849 A26 1.61382 -0.00037 0.00000 0.00256 0.00286 1.61669 A27 2.14391 0.00443 0.00000 -0.00023 -0.00079 2.14312 A28 2.22105 -0.00322 0.00000 -0.00402 -0.00440 2.21666 A29 1.95307 0.00560 0.00000 0.01017 0.01007 1.96314 A30 2.10781 -0.00304 0.00000 -0.00777 -0.00783 2.09999 D1 1.07896 0.00516 0.00000 0.02546 0.02572 1.10468 D2 -1.57968 -0.00744 0.00000 0.01296 0.01310 -1.56658 D3 -3.08745 0.00443 0.00000 0.01641 0.01678 -3.07067 D4 0.53709 -0.00817 0.00000 0.00391 0.00416 0.54126 D5 0.03088 -0.00343 0.00000 -0.01415 -0.01402 0.01686 D6 -2.62777 -0.01603 0.00000 -0.02665 -0.02663 -2.65439 D7 3.02040 0.00678 0.00000 0.00609 0.00613 3.02653 D8 0.70166 0.01419 0.00000 0.02600 0.02599 0.72765 D9 -1.56001 0.01593 0.00000 0.03422 0.03435 -1.52567 D10 1.45990 -0.01034 0.00000 -0.02980 -0.02989 1.43001 D11 -0.85884 -0.00293 0.00000 -0.00989 -0.01002 -0.86886 D12 -3.12051 -0.00119 0.00000 -0.00167 -0.00166 -3.12218 D13 -0.80745 -0.00882 0.00000 -0.01891 -0.01891 -0.82635 D14 -3.12619 -0.00142 0.00000 0.00100 0.00096 -3.12523 D15 0.89532 0.00033 0.00000 0.00922 0.00932 0.90464 D16 -1.06474 -0.01051 0.00000 0.01927 0.01952 -1.04522 D17 3.13558 -0.00792 0.00000 0.01330 0.01336 -3.13424 D18 -0.01916 0.00527 0.00000 0.00919 0.00931 -0.00985 D19 1.59855 0.00101 0.00000 0.03320 0.03347 1.63201 D20 -0.48431 0.00359 0.00000 0.02723 0.02731 -0.45700 D21 2.64413 0.01678 0.00000 0.02312 0.02325 2.66738 D22 3.11132 -0.00210 0.00000 -0.00202 -0.00204 3.10928 D23 -0.72003 -0.01410 0.00000 -0.00156 -0.00136 -0.72139 D24 1.59468 -0.01538 0.00000 0.01452 0.01470 1.60938 D25 -1.61561 0.01538 0.00000 -0.01506 -0.01524 -1.63085 D26 0.83623 0.00338 0.00000 -0.01460 -0.01457 0.82166 D27 -3.13224 0.00210 0.00000 0.00149 0.00149 -3.13075 D28 0.69968 0.01209 0.00000 0.00012 -0.00008 0.69960 D29 -3.13166 0.00010 0.00000 0.00058 0.00060 -3.13107 D30 -0.81695 -0.00119 0.00000 0.01666 0.01665 -0.80030 D31 0.98773 0.00723 0.00000 -0.01910 -0.01937 0.96836 D32 -1.64400 -0.00476 0.00000 -0.03545 -0.03573 -1.67973 D33 0.01450 -0.00338 0.00000 -0.00608 -0.00621 0.00828 D34 -2.61724 -0.01537 0.00000 -0.02243 -0.02257 -2.63981 D35 3.09630 0.00561 0.00000 -0.01253 -0.01260 3.08370 D36 0.46456 -0.00637 0.00000 -0.02889 -0.02896 0.43561 D37 -1.14399 -0.00479 0.00000 -0.02319 -0.02346 -1.16745 D38 0.02458 0.00565 0.00000 0.01280 0.01269 0.03727 D39 3.11213 -0.00850 0.00000 -0.02217 -0.02250 3.08963 D40 1.48431 0.00783 0.00000 -0.00845 -0.00863 1.47569 D41 2.65288 0.01826 0.00000 0.02753 0.02752 2.68040 D42 -0.54274 0.00411 0.00000 -0.00743 -0.00767 -0.55042 Item Value Threshold Converged? Maximum Force 0.050973 0.000450 NO RMS Force 0.012650 0.000300 NO Maximum Displacement 0.127246 0.001800 NO RMS Displacement 0.045046 0.001200 NO Predicted change in Energy=-2.131302D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.687213 -0.257402 0.229454 2 6 0 -1.187939 0.411506 -0.963445 3 6 0 -0.377382 -0.207982 -1.954000 4 6 0 0.440708 0.267164 1.994067 5 6 0 1.192855 -0.369947 0.973913 6 6 0 1.650706 0.173432 -0.296656 7 1 0 -2.338076 0.432882 0.770891 8 1 0 -1.058362 1.490811 -0.884880 9 1 0 1.026571 -1.447190 0.950739 10 1 0 1.512577 1.191551 -0.663322 11 1 0 2.257150 -0.538110 -0.860784 12 1 0 -1.563518 -1.270285 0.614856 13 1 0 -0.138304 0.515827 -2.733910 14 1 0 0.001368 -1.228813 -1.994475 15 1 0 0.049848 1.283727 2.029979 16 1 0 0.219011 -0.447171 2.787573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455926 0.000000 3 C 2.546678 1.421959 0.000000 4 C 2.813730 3.379378 4.059836 0.000000 5 C 2.976857 3.167365 3.326342 1.418573 0.000000 6 C 3.406482 2.925609 2.646773 2.592353 1.455759 7 H 1.092367 2.081152 3.417610 3.040602 3.626737 8 H 2.166435 1.089890 2.119587 3.468840 3.462009 9 H 3.049667 3.467405 3.456042 2.090640 1.090247 10 H 3.624247 2.826893 2.682627 3.010832 2.284959 11 H 4.101880 3.575045 2.871388 3.478232 2.127702 12 H 1.090765 2.336774 3.022321 2.878002 2.921835 13 H 3.431987 2.060865 1.090559 4.769785 4.037887 14 H 2.956486 2.273351 1.089580 4.282457 3.311891 15 H 2.938426 3.354619 4.275489 1.089707 2.270766 16 H 3.195885 4.097190 4.784915 1.090448 2.060024 6 7 8 9 10 6 C 0.000000 7 H 4.137312 0.000000 8 H 3.069291 2.344879 0.000000 9 H 2.138213 3.858479 4.043301 0.000000 10 H 1.090913 4.178525 2.597763 3.131189 0.000000 11 H 1.091928 4.972051 3.887123 2.371153 1.893439 12 H 3.639562 1.877515 3.182458 2.617761 4.142068 13 H 3.042696 4.138781 2.283860 4.334398 2.733010 14 H 2.751218 3.985157 3.122593 3.126182 3.148632 15 H 3.034589 2.830445 3.125286 3.094616 3.066258 16 H 3.456497 3.373454 4.344464 2.241908 4.033287 11 12 13 14 15 11 H 0.000000 12 H 4.160660 0.000000 13 H 3.218320 4.054092 0.000000 14 H 2.617418 3.042893 1.900011 0.000000 15 H 4.067896 3.335940 4.829048 4.744622 0.000000 16 H 4.180047 2.928417 5.616210 4.850394 1.896991 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 -0.678337 -1.556763 -0.308821 2 6 0 -1.448357 -0.525425 0.371718 3 6 0 -1.860933 0.697156 -0.225814 4 6 0 1.926630 -0.673110 0.283111 5 6 0 1.458686 0.515478 -0.333846 6 6 0 0.603008 1.554962 0.219798 7 1 0 -0.567211 -2.410816 0.363124 8 1 0 -1.332803 -0.481819 1.454587 9 1 0 1.371263 0.411644 -1.415610 10 1 0 0.200212 1.603582 1.232459 11 1 0 0.449759 2.383450 -0.474773 12 1 0 -0.267156 -1.627585 -1.316632 13 1 0 -2.414883 1.290006 0.502874 14 1 0 -1.680327 1.066017 -1.235026 15 1 0 1.735897 -1.049824 1.287685 16 1 0 2.501068 -1.258442 -0.435558 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3586829 2.6992167 1.8875079 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 212.5493023898 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.30D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-ts-QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998868 -0.001313 -0.000830 -0.047534 Ang= -5.45 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723784. 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) = -231.501683260 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0060 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 0.015082961 0.064013106 -0.024644320 2 6 0.019920221 -0.077922307 0.047657412 3 6 0.015779592 0.042305895 0.040871249 4 6 -0.002511880 -0.041357031 -0.046147247 5 6 -0.031249785 0.049796511 -0.034382016 6 6 -0.027143607 -0.033188791 0.018017950 7 1 0.005686660 -0.017923789 0.007305946 8 1 -0.025501200 -0.007921464 -0.010945975 9 1 0.027111273 0.005339819 0.011110869 10 1 0.014525618 -0.010989780 0.016909652 11 1 -0.004631860 0.017469165 -0.000744030 12 1 -0.006726622 0.010510600 -0.022757388 13 1 0.010047655 -0.019779751 -0.000633468 14 1 -0.022256560 0.010230648 -0.003077780 15 1 0.020571563 -0.009793364 0.001907532 16 1 -0.008704030 0.019210534 -0.000448387 ------------------------------------------------------------------- Cartesian Forces: Max 0.077922307 RMS 0.026553573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054165561 RMS 0.012300974 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 --- 0.00420 0.00951 0.01151 0.01604 0.01618 Eigenvalues --- 0.01986 0.02138 0.02286 0.02421 0.02512 Eigenvalues --- 0.02704 0.02834 0.03262 0.03747 0.06230 Eigenvalues --- 0.06640 0.09799 0.10467 0.11152 0.11317 Eigenvalues --- 0.11836 0.12439 0.13704 0.13886 0.14622 Eigenvalues --- 0.14734 0.17694 0.21535 0.34436 0.34436 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34441 Eigenvalues --- 0.34445 0.34597 0.34598 0.35689 0.37350 Eigenvalues --- 0.38917 0.389501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D25 D24 D26 D30 1 0.24519 0.24015 0.23968 0.23649 0.23552 D22 D23 D28 D29 D12 1 0.23463 0.23097 0.23048 0.22682 0.20980 QST in optimization variable space. Eigenvectors 1 and 9 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03734 0.03734 -0.01947 0.02421 2 R2 -0.65388 -0.65388 -0.00032 0.00951 3 R3 0.00190 0.00190 -0.01074 0.01151 4 R4 0.00152 0.00152 -0.01612 0.01604 5 R5 -0.03880 -0.03880 0.00122 0.01618 6 R6 0.00014 0.00014 -0.00486 0.01986 7 R7 0.65627 0.65627 0.00304 0.02138 8 R8 -0.00164 -0.00164 -0.00268 0.02286 9 R9 -0.00109 -0.00109 0.00022 0.00420 10 R10 -0.04140 -0.04140 0.00052 0.02512 11 R11 -0.00110 -0.00110 0.00156 0.02704 12 R12 -0.00164 -0.00164 0.00280 0.02834 13 R13 0.03078 0.03078 0.00323 0.03262 14 R14 0.00011 0.00011 -0.00377 0.03747 15 R15 0.00151 0.00151 -0.02351 0.06230 16 R16 0.00193 0.00193 0.00014 0.06640 17 A1 0.08806 0.08806 0.00961 0.09799 18 A2 0.00994 0.00994 0.00004 0.10467 19 A3 0.00281 0.00281 0.01411 0.11152 20 A4 -0.01256 -0.01256 0.00440 0.11317 21 A5 -0.00818 -0.00818 0.00269 0.11836 22 A6 -0.01637 -0.01637 -0.00334 0.12439 23 A7 -0.01457 -0.01457 -0.00700 0.13704 24 A8 0.02253 0.02253 -0.00111 0.13886 25 A9 -0.00136 -0.00136 0.00276 0.14622 26 A10 -0.07365 -0.07365 -0.00016 0.14734 27 A11 -0.00489 -0.00489 0.00443 0.17694 28 A12 -0.00808 -0.00808 0.00766 0.21535 29 A13 0.01989 0.01989 -0.01134 0.34436 30 A14 0.01132 0.01132 0.00008 0.34436 31 A15 0.01237 0.01237 -0.00009 0.34437 32 A16 -0.07017 -0.07017 -0.00193 0.34437 33 A17 0.01304 0.01304 0.00094 0.34441 34 A18 0.01762 0.01762 -0.00113 0.34441 35 A19 -0.00892 -0.00892 0.00005 0.34441 36 A20 -0.00497 -0.00497 -0.01769 0.34445 37 A21 0.01178 0.01178 -0.00612 0.34597 38 A22 -0.01001 -0.01001 -0.00463 0.34598 39 A23 -0.00369 -0.00369 -0.03355 0.35689 40 A24 0.02063 0.02063 0.00849 0.37350 41 A25 0.08950 0.08950 0.00528 0.38917 42 A26 -0.00150 -0.00150 0.00568 0.38950 43 A27 -0.01328 -0.01328 0.000001000.00000 44 A28 0.00204 0.00204 0.000001000.00000 45 A29 0.01210 0.01210 0.000001000.00000 46 A30 -0.02045 -0.02045 0.000001000.00000 47 D1 0.08869 0.08869 0.000001000.00000 48 D2 0.07199 0.07199 0.000001000.00000 49 D3 0.07158 0.07158 0.000001000.00000 50 D4 0.05488 0.05488 0.000001000.00000 51 D5 -0.01303 -0.01303 0.000001000.00000 52 D6 -0.02972 -0.02972 0.000001000.00000 53 D7 0.00774 0.00774 0.000001000.00000 54 D8 0.04353 0.04353 0.000001000.00000 55 D9 0.07966 0.07966 0.000001000.00000 56 D10 -0.07466 -0.07466 0.000001000.00000 57 D11 -0.03887 -0.03887 0.000001000.00000 58 D12 -0.00274 -0.00274 0.000001000.00000 59 D13 -0.03557 -0.03557 0.000001000.00000 60 D14 0.00023 0.00023 0.000001000.00000 61 D15 0.03635 0.03635 0.000001000.00000 62 D16 0.06119 0.06119 0.000001000.00000 63 D17 0.03002 0.03002 0.000001000.00000 64 D18 -0.00997 -0.00997 0.000001000.00000 65 D19 0.08343 0.08343 0.000001000.00000 66 D20 0.05226 0.05226 0.000001000.00000 67 D21 0.01227 0.01227 0.000001000.00000 68 D22 -0.00286 -0.00286 0.000001000.00000 69 D23 0.03096 0.03096 0.000001000.00000 70 D24 0.07619 0.07619 0.000001000.00000 71 D25 -0.07901 -0.07901 0.000001000.00000 72 D26 -0.04519 -0.04519 0.000001000.00000 73 D27 0.00003 0.00003 0.000001000.00000 74 D28 -0.03409 -0.03409 0.000001000.00000 75 D29 -0.00027 -0.00027 0.000001000.00000 76 D30 0.04496 0.04496 0.000001000.00000 77 D31 -0.05981 -0.05981 0.000001000.00000 78 D32 -0.08251 -0.08251 0.000001000.00000 79 D33 0.01053 0.01053 0.000001000.00000 80 D34 -0.01217 -0.01217 0.000001000.00000 81 D35 -0.02635 -0.02635 0.000001000.00000 82 D36 -0.04905 -0.04905 0.000001000.00000 83 D37 -0.07778 -0.07778 0.000001000.00000 84 D38 0.00964 0.00964 0.000001000.00000 85 D39 -0.07381 -0.07381 0.000001000.00000 86 D40 -0.06050 -0.06050 0.000001000.00000 87 D41 0.02691 0.02691 0.000001000.00000 88 D42 -0.05653 -0.05653 0.000001000.00000 RFO step: Lambda0=3.503585053D-02 Lambda=-2.51148883D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.173 Iteration 1 RMS(Cart)= 0.04139331 RMS(Int)= 0.00430263 Iteration 2 RMS(Cart)= 0.00652666 RMS(Int)= 0.00024338 Iteration 3 RMS(Cart)= 0.00000507 RMS(Int)= 0.00024334 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75130 -0.05417 0.00000 -0.00228 -0.00232 2.74899 R2 6.43732 -0.01147 0.00000 -0.24179 -0.24154 6.19578 R3 2.06428 -0.01109 0.00000 -0.00202 -0.00202 2.06226 R4 2.06125 -0.01856 0.00000 -0.00383 -0.00383 2.05742 R5 2.68711 -0.01193 0.00000 -0.01675 -0.01646 2.67066 R6 2.05959 -0.01167 0.00000 -0.00267 -0.00267 2.05693 R7 7.67198 -0.03822 0.00000 0.16247 0.16208 7.83406 R8 2.06086 -0.01047 0.00000 -0.00299 -0.00299 2.05786 R9 2.05901 -0.01721 0.00000 -0.00435 -0.00435 2.05466 R10 2.68071 -0.02431 0.00000 -0.02031 -0.02000 2.66072 R11 2.05925 -0.01645 0.00000 -0.00417 -0.00417 2.05507 R12 2.06065 -0.01114 0.00000 -0.00314 -0.00314 2.05751 R13 2.75099 -0.03605 0.00000 -0.00039 -0.00037 2.75062 R14 2.06027 -0.00965 0.00000 -0.00223 -0.00223 2.05804 R15 2.06153 -0.01778 0.00000 -0.00366 -0.00366 2.05787 R16 2.06344 -0.01357 0.00000 -0.00256 -0.00256 2.06088 A1 1.02316 -0.00159 0.00000 0.02270 0.02319 1.04634 A2 1.89664 0.01569 0.00000 0.01675 0.01667 1.91331 A3 2.31481 -0.01493 0.00000 -0.01172 -0.01210 2.30270 A4 2.19010 0.00740 0.00000 -0.00004 -0.00076 2.18933 A5 1.63173 -0.00473 0.00000 -0.00061 -0.00016 1.63157 A6 2.07058 -0.00109 0.00000 -0.00656 -0.00662 2.06396 A7 2.17254 0.01369 0.00000 -0.00256 -0.00230 2.17024 A8 2.02271 -0.00647 0.00000 0.00705 0.00674 2.02944 A9 1.99750 -0.00190 0.00000 0.00232 0.00229 1.99979 A10 0.91024 0.00441 0.00000 -0.02337 -0.02321 0.88703 A11 1.91134 0.01210 0.00000 0.00965 0.00973 1.92107 A12 2.25518 -0.00760 0.00000 -0.01084 -0.01083 2.24435 A13 2.18170 0.00438 0.00000 0.00993 0.01008 2.19177 A14 1.64660 -0.00047 0.00000 0.00653 0.00620 1.65280 A15 2.11654 -0.00431 0.00000 0.00121 0.00111 2.11765 A16 0.86969 -0.00262 0.00000 -0.02678 -0.02660 0.84309 A17 1.63980 0.00092 0.00000 0.00754 0.00722 1.64702 A18 2.20188 0.00623 0.00000 0.00940 0.00951 2.21138 A19 2.25603 -0.00825 0.00000 -0.01093 -0.01095 2.24508 A20 1.91441 0.01361 0.00000 0.00939 0.00952 1.92393 A21 2.11088 -0.00486 0.00000 0.00142 0.00131 2.11219 A22 2.24820 0.00723 0.00000 -0.00567 -0.00535 2.24285 A23 1.95863 0.00083 0.00000 0.00398 0.00391 1.96254 A24 1.98038 -0.00283 0.00000 0.00952 0.00917 1.98955 A25 1.05849 0.00712 0.00000 0.02718 0.02754 1.08603 A26 1.61669 -0.00089 0.00000 0.00451 0.00492 1.62161 A27 2.14312 0.00501 0.00000 0.00140 0.00073 2.14385 A28 2.21666 -0.00352 0.00000 -0.00603 -0.00651 2.21014 A29 1.96314 0.00505 0.00000 0.01141 0.01122 1.97437 A30 2.09999 -0.00259 0.00000 -0.00856 -0.00866 2.09133 D1 1.10468 0.00332 0.00000 0.02671 0.02701 1.13169 D2 -1.56658 -0.00871 0.00000 0.00922 0.00941 -1.55717 D3 -3.07067 0.00395 0.00000 0.01883 0.01925 -3.05142 D4 0.54126 -0.00807 0.00000 0.00134 0.00166 0.54291 D5 0.01686 -0.00353 0.00000 -0.01677 -0.01660 0.00026 D6 -2.65439 -0.01556 0.00000 -0.03426 -0.03419 -2.68859 D7 3.02653 0.00656 0.00000 0.00757 0.00763 3.03416 D8 0.72765 0.01339 0.00000 0.03015 0.03016 0.75781 D9 -1.52567 0.01468 0.00000 0.03676 0.03693 -1.48873 D10 1.43001 -0.00934 0.00000 -0.03112 -0.03123 1.39879 D11 -0.86886 -0.00252 0.00000 -0.00854 -0.00870 -0.87756 D12 -3.12218 -0.00123 0.00000 -0.00193 -0.00193 -3.12410 D13 -0.82635 -0.00812 0.00000 -0.02135 -0.02136 -0.84771 D14 -3.12523 -0.00130 0.00000 0.00123 0.00118 -3.12406 D15 0.90464 -0.00001 0.00000 0.00784 0.00795 0.91259 D16 -1.04522 -0.01065 0.00000 0.01874 0.01911 -1.02612 D17 -3.13424 -0.00767 0.00000 0.01202 0.01216 -3.12208 D18 -0.00985 0.00522 0.00000 0.01320 0.01334 0.00349 D19 1.63201 0.00005 0.00000 0.03715 0.03752 1.66954 D20 -0.45700 0.00304 0.00000 0.03043 0.03057 -0.42643 D21 2.66738 0.01593 0.00000 0.03162 0.03176 2.69915 D22 3.10928 -0.00207 0.00000 -0.00254 -0.00256 3.10672 D23 -0.72139 -0.01399 0.00000 -0.00484 -0.00460 -0.72599 D24 1.60938 -0.01522 0.00000 0.01276 0.01302 1.62240 D25 -1.63085 0.01526 0.00000 -0.01326 -0.01353 -1.64438 D26 0.82166 0.00334 0.00000 -0.01556 -0.01557 0.80610 D27 -3.13075 0.00211 0.00000 0.00204 0.00205 -3.12870 D28 0.69960 0.01193 0.00000 0.00290 0.00266 0.70227 D29 -3.13107 0.00001 0.00000 0.00060 0.00062 -3.13045 D30 -0.80030 -0.00122 0.00000 0.01821 0.01824 -0.78205 D31 0.96836 0.00786 0.00000 -0.01824 -0.01865 0.94972 D32 -1.67973 -0.00362 0.00000 -0.04022 -0.04061 -1.72034 D33 0.00828 -0.00308 0.00000 -0.00872 -0.00889 -0.00061 D34 -2.63981 -0.01457 0.00000 -0.03070 -0.03085 -2.67066 D35 3.08370 0.00580 0.00000 -0.01065 -0.01081 3.07289 D36 0.43561 -0.00569 0.00000 -0.03263 -0.03277 0.40284 D37 -1.16745 -0.00352 0.00000 -0.02527 -0.02559 -1.19304 D38 0.03727 0.00554 0.00000 0.01484 0.01469 0.05196 D39 3.08963 -0.00853 0.00000 -0.02710 -0.02748 3.06215 D40 1.47569 0.00895 0.00000 -0.00439 -0.00463 1.47106 D41 2.68040 0.01801 0.00000 0.03571 0.03566 2.71606 D42 -0.55042 0.00395 0.00000 -0.00623 -0.00652 -0.55694 Item Value Threshold Converged? Maximum Force 0.054166 0.000450 NO RMS Force 0.012301 0.000300 NO Maximum Displacement 0.126258 0.001800 NO RMS Displacement 0.045148 0.001200 NO Predicted change in Energy=-1.195651D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.628288 -0.252544 0.214394 2 6 0 -1.158878 0.412727 -0.991103 3 6 0 -0.385427 -0.210831 -1.996202 4 6 0 0.453240 0.266146 2.035567 5 6 0 1.162361 -0.373102 1.000700 6 6 0 1.584681 0.173495 -0.280528 7 1 0 -2.276870 0.421709 0.776227 8 1 0 -1.034370 1.492241 -0.928404 9 1 0 1.003841 -1.450535 0.991893 10 1 0 1.452174 1.197902 -0.625345 11 1 0 2.190337 -0.521049 -0.863743 12 1 0 -1.504621 -1.271142 0.578423 13 1 0 -0.146980 0.504475 -2.781915 14 1 0 -0.031059 -1.237810 -2.039998 15 1 0 0.086303 1.289068 2.076034 16 1 0 0.233555 -0.440751 2.834001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454701 0.000000 3 C 2.536372 1.413250 0.000000 4 C 2.813978 3.432367 4.145604 0.000000 5 C 2.901816 3.157999 3.376892 1.407992 0.000000 6 C 3.278663 2.844164 2.640563 2.579349 1.455564 7 H 1.091299 2.091278 3.415265 3.010588 3.537008 8 H 2.168641 1.088479 2.112292 3.535735 3.467935 9 H 2.994627 3.475827 3.520745 2.083126 1.089068 10 H 3.506880 2.750977 2.690829 2.991069 2.279488 11 H 3.976981 3.479282 2.830770 3.470329 2.134190 12 H 1.088738 2.327737 3.000924 2.884396 2.845626 13 H 3.427130 2.058972 1.088974 4.860576 4.097888 14 H 2.933287 2.257527 1.087281 4.371117 3.379026 15 H 2.963461 3.424293 4.365242 1.087498 2.253232 16 H 3.219351 4.159172 4.875127 1.088789 2.056271 6 7 8 9 10 6 C 0.000000 7 H 4.011225 0.000000 8 H 3.003043 2.365505 0.000000 9 H 2.143340 3.783501 4.062238 0.000000 10 H 1.088975 4.058652 2.522178 3.135392 0.000000 11 H 1.090573 4.851210 3.802138 2.390628 1.885872 12 H 3.516896 1.871160 3.182444 2.548631 4.035824 13 H 3.060251 4.147730 2.280054 4.403190 2.772892 14 H 2.774551 3.965955 3.113752 3.210706 3.183382 15 H 3.007163 2.833090 3.213073 3.085882 3.028426 16 H 3.450091 3.358646 4.415856 2.237491 4.017125 11 12 13 14 15 11 H 0.000000 12 H 4.036731 0.000000 13 H 3.192826 4.035824 0.000000 14 H 2.613795 3.004767 1.897218 0.000000 15 H 4.042991 3.365792 4.926427 4.831212 0.000000 16 H 4.184346 2.966216 5.707606 4.945825 1.894326 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 -0.560381 -1.537833 -0.305941 2 6 0 -1.420731 -0.582184 0.374271 3 6 0 -1.944091 0.586275 -0.224121 4 6 0 2.010159 -0.552985 0.277901 5 6 0 1.430846 0.572738 -0.338204 6 6 0 0.483287 1.525131 0.221926 7 1 0 -0.372693 -2.391695 0.347225 8 1 0 -1.323050 -0.531464 1.457171 9 1 0 1.365134 0.466859 -1.420119 10 1 0 0.101596 1.538645 1.241728 11 1 0 0.257059 2.351457 -0.452875 12 1 0 -0.165845 -1.568243 -1.320223 13 1 0 -2.540174 1.141400 0.498642 14 1 0 -1.803946 0.949435 -1.239332 15 1 0 1.861300 -0.925621 1.288660 16 1 0 2.626084 -1.097627 -0.435866 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5770128 2.6388168 1.8968561 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 213.3587928625 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.28D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-ts-QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999521 -0.001267 -0.001055 -0.030891 Ang= -3.55 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723868. 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) = -231.502780716 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0056 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 0.007153723 0.062426602 -0.025716113 2 6 0.013874246 -0.073852449 0.052354809 3 6 0.019350263 0.039083745 0.039991045 4 6 -0.006294142 -0.037900056 -0.044146235 5 6 -0.026917996 0.045943421 -0.037878918 6 6 -0.017989272 -0.032681467 0.016782163 7 1 0.005636169 -0.016572141 0.005790616 8 1 -0.025087525 -0.007362349 -0.009177589 9 1 0.026625557 0.005084351 0.008909979 10 1 0.013685532 -0.010392085 0.015775169 11 1 -0.003668703 0.016366813 0.000484054 12 1 -0.006262546 0.009869689 -0.021296138 13 1 0.009711943 -0.019025053 -0.001247147 14 1 -0.020461944 0.009360887 -0.002922476 15 1 0.018810087 -0.008950595 0.001805655 16 1 -0.008165391 0.018600687 0.000491124 ------------------------------------------------------------------- Cartesian Forces: Max 0.073852449 RMS 0.025424535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056608632 RMS 0.011940020 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 --- 0.00420 0.00687 0.00959 0.01597 0.01608 Eigenvalues --- 0.01941 0.02083 0.02301 0.02469 0.02550 Eigenvalues --- 0.02703 0.03034 0.03342 0.03830 0.06372 Eigenvalues --- 0.06554 0.09566 0.10449 0.11227 0.11278 Eigenvalues --- 0.11758 0.12330 0.13752 0.13969 0.14710 Eigenvalues --- 0.14820 0.17689 0.21381 0.34436 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34442 Eigenvalues --- 0.34448 0.34597 0.34598 0.35547 0.37664 Eigenvalues --- 0.38930 0.389531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D27 D25 D24 D26 D30 1 0.25089 0.24564 0.24450 0.24239 0.24061 D22 D23 D28 D29 D12 1 0.23924 0.23600 0.23535 0.23211 0.20409 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03589 -0.00010 0.00043 0.00420 2 R2 -0.64782 0.02358 -0.02459 0.00687 3 R3 0.00206 0.00002 0.00118 0.00959 4 R4 0.00181 0.00002 0.03313 0.01597 5 R5 -0.03886 0.00008 0.00013 0.01608 6 R6 0.00032 0.00001 -0.00961 0.01941 7 R7 0.65535 0.01299 0.00657 0.02083 8 R8 -0.00147 0.00000 -0.00383 0.02301 9 R9 -0.00082 0.00001 0.00272 0.02469 10 R10 -0.04136 0.00000 -0.00328 0.02550 11 R11 -0.00084 0.00000 0.00045 0.02703 12 R12 -0.00145 0.00001 0.01471 0.03034 13 R13 0.02946 -0.00017 0.00764 0.03342 14 R14 0.00026 0.00001 -0.00970 0.03830 15 R15 0.00178 0.00003 0.03891 0.06372 16 R16 0.00213 0.00002 0.01342 0.06554 17 A1 0.09199 -0.01007 0.01927 0.09566 18 A2 0.01018 -0.00322 -0.00064 0.10449 19 A3 0.00047 0.00091 0.01056 0.11227 20 A4 -0.01444 -0.00727 0.02622 0.11278 21 A5 -0.00504 0.01157 0.00175 0.11758 22 A6 -0.01724 0.00241 -0.01024 0.12330 23 A7 -0.01769 -0.00045 -0.01386 0.13752 24 A8 0.02363 -0.00378 -0.00405 0.13969 25 A9 0.00242 0.00323 0.00620 0.14710 26 A10 -0.07163 0.00886 0.00206 0.14820 27 A11 -0.00389 0.00309 0.00817 0.17689 28 A12 -0.00770 -0.00054 0.01554 0.21381 29 A13 0.02285 0.00574 -0.01916 0.34436 30 A14 0.01063 -0.01032 0.00047 0.34437 31 A15 0.01111 -0.00258 0.00134 0.34437 32 A16 -0.06771 -0.00640 -0.00662 0.34437 33 A17 0.01242 0.00846 0.00168 0.34441 34 A18 0.02043 -0.00545 0.00024 0.34441 35 A19 -0.00883 0.00101 -0.00385 0.34442 36 A20 -0.00347 -0.00330 -0.03301 0.34448 37 A21 0.01048 0.00239 -0.01253 0.34597 38 A22 -0.01385 -0.00146 -0.00666 0.34598 39 A23 0.00049 -0.00372 -0.06364 0.35547 40 A24 0.02196 0.00318 0.02660 0.37664 41 A25 0.09325 0.00537 0.01028 0.38930 42 A26 0.00172 -0.01116 0.01366 0.38953 43 A27 -0.01483 0.00811 0.000001000.00000 44 A28 0.00061 -0.00145 0.000001000.00000 45 A29 0.01090 0.00339 0.000001000.00000 46 A30 -0.02155 -0.00181 0.000001000.00000 47 D1 0.09490 0.07819 0.000001000.00000 48 D2 0.07205 0.08000 0.000001000.00000 49 D3 0.08036 0.07051 0.000001000.00000 50 D4 0.05751 0.07232 0.000001000.00000 51 D5 -0.01230 0.07206 0.000001000.00000 52 D6 -0.03515 0.07387 0.000001000.00000 53 D7 0.00910 0.19295 0.000001000.00000 54 D8 0.04509 0.18949 0.000001000.00000 55 D9 0.08079 0.19686 0.000001000.00000 56 D10 -0.07440 0.20018 0.000001000.00000 57 D11 -0.03841 0.19672 0.000001000.00000 58 D12 -0.00271 0.20409 0.000001000.00000 59 D13 -0.03627 0.19042 0.000001000.00000 60 D14 -0.00028 0.18696 0.000001000.00000 61 D15 0.03542 0.19433 0.000001000.00000 62 D16 0.06038 0.07962 0.000001000.00000 63 D17 0.02447 0.07491 0.000001000.00000 64 D18 -0.00998 0.07319 0.000001000.00000 65 D19 0.08788 0.07624 0.000001000.00000 66 D20 0.05197 0.07153 0.000001000.00000 67 D21 0.01752 0.06981 0.000001000.00000 68 D22 -0.00243 0.23924 0.000001000.00000 69 D23 0.03162 0.23600 0.000001000.00000 70 D24 0.07850 0.24450 0.000001000.00000 71 D25 -0.08103 0.24564 0.000001000.00000 72 D26 -0.04698 0.24239 0.000001000.00000 73 D27 -0.00010 0.25089 0.000001000.00000 74 D28 -0.03445 0.23535 0.000001000.00000 75 D29 -0.00040 0.23211 0.000001000.00000 76 D30 0.04648 0.24061 0.000001000.00000 77 D31 -0.05845 0.07640 0.000001000.00000 78 D32 -0.08658 0.08071 0.000001000.00000 79 D33 0.01036 0.07068 0.000001000.00000 80 D34 -0.01778 0.07499 0.000001000.00000 81 D35 -0.02028 0.07253 0.000001000.00000 82 D36 -0.04842 0.07683 0.000001000.00000 83 D37 -0.08351 0.08504 0.000001000.00000 84 D38 0.00832 0.07481 0.000001000.00000 85 D39 -0.08255 0.07583 0.000001000.00000 86 D40 -0.05991 0.07914 0.000001000.00000 87 D41 0.03192 0.06891 0.000001000.00000 88 D42 -0.05895 0.06993 0.000001000.00000 RFO step: Lambda0=4.240834944D-03 Lambda=-6.61136935D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.243 Iteration 1 RMS(Cart)= 0.15280582 RMS(Int)= 0.14085311 Iteration 2 RMS(Cart)= 0.12864961 RMS(Int)= 0.04928880 Iteration 3 RMS(Cart)= 0.05906441 RMS(Int)= 0.00964971 Iteration 4 RMS(Cart)= 0.00188908 RMS(Int)= 0.00955669 Iteration 5 RMS(Cart)= 0.00002252 RMS(Int)= 0.00955669 Iteration 6 RMS(Cart)= 0.00000042 RMS(Int)= 0.00955669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74899 -0.05661 0.00000 -0.03385 -0.01743 2.73156 R2 6.19578 -0.00320 0.00000 -0.05899 -0.07431 6.12146 R3 2.06226 -0.01061 0.00000 -0.00623 -0.00623 2.05603 R4 2.05742 -0.01707 0.00000 -0.01015 -0.01015 2.04726 R5 2.67066 -0.00598 0.00000 -0.00685 0.01273 2.68338 R6 2.05693 -0.01070 0.00000 -0.00634 -0.00634 2.05059 R7 7.83406 -0.03983 0.00000 -0.13679 -0.14919 7.68487 R8 2.05786 -0.00947 0.00000 -0.00563 -0.00563 2.05223 R9 2.05466 -0.01539 0.00000 -0.00923 -0.00923 2.04544 R10 2.66072 -0.01697 0.00000 -0.01283 0.00196 2.66268 R11 2.05507 -0.01470 0.00000 -0.00882 -0.00882 2.04626 R12 2.05751 -0.01007 0.00000 -0.00598 -0.00598 2.05153 R13 2.75062 -0.03657 0.00000 -0.02390 -0.00483 2.74578 R14 2.05804 -0.00898 0.00000 -0.00529 -0.00529 2.05275 R15 2.05787 -0.01644 0.00000 -0.00975 -0.00975 2.04811 R16 2.06088 -0.01272 0.00000 -0.00752 -0.00752 2.05336 A1 1.04634 -0.00098 0.00000 0.00970 0.02664 1.07298 A2 1.91331 0.01435 0.00000 0.03289 0.02699 1.94031 A3 2.30270 -0.01437 0.00000 -0.02585 -0.02385 2.27886 A4 2.18933 0.00769 0.00000 0.02662 0.01889 2.20823 A5 1.63157 -0.00540 0.00000 -0.02556 -0.02960 1.60197 A6 2.06396 -0.00051 0.00000 -0.00795 -0.00480 2.05916 A7 2.17024 0.01265 0.00000 0.00804 0.02979 2.20002 A8 2.02944 -0.00648 0.00000 0.00563 -0.00358 2.02587 A9 1.99979 -0.00146 0.00000 -0.00386 -0.01268 1.98711 A10 0.88703 0.00439 0.00000 -0.01602 0.01411 0.90115 A11 1.92107 0.01159 0.00000 0.01330 0.00089 1.92196 A12 2.24435 -0.00699 0.00000 -0.01236 -0.00493 2.23942 A13 2.19177 0.00417 0.00000 -0.00750 -0.01225 2.17952 A14 1.65280 -0.00025 0.00000 0.02710 0.01693 1.66973 A15 2.11765 -0.00443 0.00000 -0.00055 0.00389 2.12154 A16 0.84309 -0.00270 0.00000 0.01168 0.03271 0.87579 A17 1.64702 0.00127 0.00000 -0.01668 -0.02066 1.62636 A18 2.21138 0.00606 0.00000 0.02019 0.01149 2.22287 A19 2.24508 -0.00766 0.00000 -0.01592 -0.01122 2.23386 A20 1.92393 0.01328 0.00000 0.02853 0.02059 1.94452 A21 2.11219 -0.00512 0.00000 -0.01185 -0.00825 2.10394 A22 2.24285 0.00695 0.00000 0.00144 0.01911 2.26197 A23 1.96254 0.00130 0.00000 0.01714 0.00834 1.97088 A24 1.98955 -0.00345 0.00000 -0.00542 -0.01079 1.97876 A25 1.08603 0.00679 0.00000 -0.01822 0.00750 1.09353 A26 1.62161 -0.00152 0.00000 0.03367 0.02412 1.64573 A27 2.14385 0.00576 0.00000 -0.00849 -0.01381 2.13004 A28 2.21014 -0.00386 0.00000 -0.00754 -0.00339 2.20676 A29 1.97437 0.00448 0.00000 0.00459 -0.00506 1.96930 A30 2.09133 -0.00216 0.00000 0.00034 0.00424 2.09557 D1 1.13169 0.00115 0.00000 -0.18943 -0.17596 0.95573 D2 -1.55717 -0.01008 0.00000 -0.21347 -0.20861 -1.76578 D3 -3.05142 0.00336 0.00000 -0.17307 -0.16320 3.06857 D4 0.54291 -0.00787 0.00000 -0.19711 -0.19585 0.34706 D5 0.00026 -0.00361 0.00000 -0.18536 -0.18343 -0.18317 D6 -2.68859 -0.01484 0.00000 -0.20939 -0.21609 -2.90467 D7 3.03416 0.00618 0.00000 -0.45034 -0.44611 2.58804 D8 0.75781 0.01240 0.00000 -0.42646 -0.42434 0.33347 D9 -1.48873 0.01322 0.00000 -0.45119 -0.44272 -1.93145 D10 1.39879 -0.00827 0.00000 -0.48671 -0.49078 0.90801 D11 -0.87756 -0.00205 0.00000 -0.46283 -0.46901 -1.34657 D12 -3.12410 -0.00123 0.00000 -0.48756 -0.48739 2.67170 D13 -0.84771 -0.00736 0.00000 -0.46838 -0.46761 -1.31532 D14 -3.12406 -0.00115 0.00000 -0.44451 -0.44584 2.71329 D15 0.91259 -0.00032 0.00000 -0.46923 -0.46422 0.44837 D16 -1.02612 -0.01071 0.00000 -0.20010 -0.21032 -1.23643 D17 -3.12208 -0.00742 0.00000 -0.18150 -0.19345 2.96765 D18 0.00349 0.00504 0.00000 -0.15318 -0.15264 -0.14914 D19 1.66954 -0.00089 0.00000 -0.17430 -0.17649 1.49305 D20 -0.42643 0.00241 0.00000 -0.15570 -0.15962 -0.58605 D21 2.69915 0.01487 0.00000 -0.12739 -0.11881 2.58034 D22 3.10672 -0.00206 0.00000 -0.57261 -0.56734 2.53938 D23 -0.72599 -0.01374 0.00000 -0.58822 -0.58939 -1.31539 D24 1.62240 -0.01491 0.00000 -0.60778 -0.61527 1.00713 D25 -1.64438 0.01499 0.00000 -0.55843 -0.54565 -2.19003 D26 0.80610 0.00331 0.00000 -0.57404 -0.56771 0.23839 D27 -3.12870 0.00214 0.00000 -0.59360 -0.59358 2.56091 D28 0.70227 0.01158 0.00000 -0.53604 -0.53168 0.17058 D29 -3.13045 -0.00009 0.00000 -0.55165 -0.55373 2.59900 D30 -0.78205 -0.00127 0.00000 -0.57121 -0.57961 -1.36166 D31 0.94972 0.00840 0.00000 -0.17306 -0.15405 0.79566 D32 -1.72034 -0.00250 0.00000 -0.20546 -0.19550 -1.91584 D33 -0.00061 -0.00265 0.00000 -0.18344 -0.18079 -0.18140 D34 -2.67066 -0.01356 0.00000 -0.21585 -0.22224 -2.89290 D35 3.07289 0.00599 0.00000 -0.17064 -0.15758 2.91531 D36 0.40284 -0.00492 0.00000 -0.20304 -0.19903 0.20381 D37 -1.19304 -0.00206 0.00000 -0.20257 -0.20848 -1.40152 D38 0.05196 0.00534 0.00000 -0.16404 -0.16338 -0.11142 D39 3.06215 -0.00848 0.00000 -0.18712 -0.19615 2.86600 D40 1.47106 0.01008 0.00000 -0.16478 -0.16262 1.30843 D41 2.71606 0.01748 0.00000 -0.12624 -0.11753 2.59853 D42 -0.55694 0.00366 0.00000 -0.14933 -0.15030 -0.70723 Item Value Threshold Converged? Maximum Force 0.056609 0.000450 NO RMS Force 0.011940 0.000300 NO Maximum Displacement 0.767266 0.001800 NO RMS Displacement 0.291978 0.001200 NO Predicted change in Energy=-2.641270D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.641733 -0.484664 0.138111 2 6 0 -1.191483 0.408509 -0.905404 3 6 0 -0.307646 0.076312 -1.965986 4 6 0 0.540598 0.496192 1.988997 5 6 0 1.090057 -0.385302 1.036932 6 6 0 1.544597 -0.119756 -0.317360 7 1 0 -2.255982 0.040301 0.866712 8 1 0 -1.216318 1.467569 -0.670301 9 1 0 0.796661 -1.418689 1.198223 10 1 0 1.442770 0.813335 -0.859231 11 1 0 2.164724 -0.917044 -0.717934 12 1 0 -1.538591 -1.558320 0.239627 13 1 0 -0.280834 0.880245 -2.695615 14 1 0 0.265352 -0.831790 -2.102407 15 1 0 0.491865 1.577093 1.946528 16 1 0 0.095963 -0.043989 2.819106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445478 0.000000 3 C 2.553764 1.419985 0.000000 4 C 3.024967 3.374219 4.066659 0.000000 5 C 2.877574 3.099714 3.344276 1.409030 0.000000 6 C 3.239339 2.847981 2.487412 2.589727 1.453006 7 H 1.088002 2.099793 3.438240 3.047658 3.377290 8 H 2.155393 1.085126 2.107150 3.331995 3.415719 9 H 2.818156 3.422954 3.669706 2.087501 1.086271 10 H 3.491941 2.665577 2.198196 3.004480 2.270809 11 H 3.925415 3.613358 2.942278 3.458684 2.125374 12 H 1.083366 2.302172 3.008651 3.406514 2.986880 13 H 3.427102 2.063170 1.085994 4.771566 4.172872 14 H 2.962667 2.256884 1.082399 4.310323 3.276422 15 H 3.474688 3.511804 4.266067 1.082832 2.244146 16 H 3.225139 3.966642 4.803591 1.085622 2.069025 6 7 8 9 10 6 C 0.000000 7 H 3.983974 0.000000 8 H 3.204188 2.341026 0.000000 9 H 2.131578 3.399585 3.984212 0.000000 10 H 1.083814 4.154181 2.744897 3.103628 0.000000 11 H 1.086593 4.792729 4.137643 2.407260 1.880265 12 H 3.447571 1.861041 3.176135 2.528201 3.964940 13 H 3.160427 4.158953 2.306941 4.648447 2.519443 14 H 2.308648 3.991659 3.087609 3.394244 2.374497 15 H 3.018730 3.328422 3.126928 3.102833 3.059384 16 H 3.455677 3.057874 4.022791 2.237866 4.009870 11 12 13 14 15 11 H 0.000000 12 H 3.878492 0.000000 13 H 3.622461 4.017984 0.000000 14 H 2.351945 3.044204 1.892427 0.000000 15 H 4.014790 4.106955 4.757326 4.716768 0.000000 16 H 4.189589 3.408619 5.604314 4.987045 1.883092 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 -0.671173 -1.492623 -0.531965 2 6 0 -1.376204 -0.614239 0.374005 3 6 0 -1.867386 0.682450 0.067907 4 6 0 1.993670 -0.514193 0.512885 5 6 0 1.442386 0.451844 -0.352113 6 6 0 0.477068 1.501466 -0.073395 7 1 0 -0.341458 -2.397218 -0.025266 8 1 0 -1.198228 -0.777638 1.431891 9 1 0 1.455302 0.143701 -1.393682 10 1 0 -0.059205 1.652533 0.856252 11 1 0 0.440626 2.258417 -0.852101 12 1 0 -0.516823 -1.424445 -1.602110 13 1 0 -2.503148 1.040585 0.872226 14 1 0 -1.694474 1.272443 -0.822934 15 1 0 1.917276 -0.563818 1.591878 16 1 0 2.509967 -1.292798 -0.040096 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5062019 2.6445311 1.9480541 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 214.1215429491 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.26D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-ts-QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.004722 -0.005224 0.013021 Ang= 1.70 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723784. 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) = -231.486865349 A.U. after 16 cycles NFock= 16 Conv=0.59D-08 -V/T= 2.0050 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 0.003418000 0.077257854 -0.035030048 2 6 0.001415973 -0.079043577 0.053560332 3 6 0.004998774 0.008228878 0.034794536 4 6 0.003256793 -0.053274250 -0.043929090 5 6 -0.034714360 0.045212343 -0.017176334 6 6 -0.002767580 0.003630421 0.015531440 7 1 0.003507961 -0.014451673 -0.000562687 8 1 -0.020381793 -0.005927935 -0.008359761 9 1 0.020554827 0.001538590 0.007914655 10 1 0.026164981 0.000414509 0.022316703 11 1 -0.008268771 0.010443307 -0.008571371 12 1 0.001896113 0.010878284 -0.011571262 13 1 0.022039375 -0.008963886 0.001003294 14 1 -0.030307427 -0.002740669 -0.009865812 15 1 0.006775007 -0.010252346 -0.001346759 16 1 0.002412128 0.017050149 0.001292163 ------------------------------------------------------------------- Cartesian Forces: Max 0.079043577 RMS 0.025484818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084418075 RMS 0.014522722 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 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00137 0.01018 0.01161 0.01595 0.01666 Eigenvalues --- 0.02001 0.02133 0.02308 0.02539 0.02684 Eigenvalues --- 0.02751 0.03142 0.03438 0.04170 0.06439 Eigenvalues --- 0.06963 0.09360 0.10257 0.11042 0.11314 Eigenvalues --- 0.11736 0.12231 0.13636 0.13797 0.14948 Eigenvalues --- 0.15025 0.17639 0.21553 0.34435 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34442 Eigenvalues --- 0.34449 0.34598 0.34598 0.35279 0.37337 Eigenvalues --- 0.38827 0.393481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D27 D24 D26 D23 1 0.43475 -0.25754 -0.25294 -0.25143 -0.24683 D30 D29 D37 D10 D12 1 -0.22944 -0.22333 -0.19916 -0.18956 -0.18174 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04503 -0.02681 -0.00544 -0.00137 2 R2 -0.63950 0.17161 0.00152 0.01018 3 R3 0.00227 -0.00116 -0.00132 0.01161 4 R4 0.00215 0.00145 0.00455 0.01595 5 R5 -0.02828 0.01113 -0.03049 0.01666 6 R6 0.00054 0.00104 -0.00780 0.02001 7 R7 0.65591 0.43475 0.00813 0.02133 8 R8 -0.00127 0.00053 0.00032 0.02308 9 R9 -0.00050 -0.00004 0.00185 0.02539 10 R10 -0.05199 -0.02000 0.00335 0.02684 11 R11 -0.00053 0.00120 0.00280 0.02751 12 R12 -0.00124 -0.00053 0.02611 0.03142 13 R13 0.02043 0.01459 -0.00544 0.03438 14 R14 0.00045 0.00087 -0.00406 0.04170 15 R15 0.00211 -0.00038 -0.00232 0.06439 16 R16 0.00239 0.00045 0.05934 0.06963 17 A1 0.08377 0.05922 0.00977 0.09360 18 A2 0.01659 0.03718 0.01461 0.10257 19 A3 -0.00569 -0.03398 0.01517 0.11042 20 A4 -0.01677 -0.02277 -0.00667 0.11314 21 A5 -0.00156 -0.01111 -0.03249 0.11736 22 A6 -0.01859 -0.00789 0.00690 0.12231 23 A7 -0.04362 -0.00608 0.00011 0.13636 24 A8 0.03287 0.00769 0.00342 0.13797 25 A9 0.01464 0.01540 0.01373 0.14948 26 A10 -0.07062 0.00625 -0.01202 0.15025 27 A11 -0.00319 -0.01691 -0.01641 0.17639 28 A12 -0.00793 0.00930 -0.01419 0.21553 29 A13 0.02181 -0.01947 -0.01591 0.34435 30 A14 0.00675 0.03169 -0.00056 0.34437 31 A15 0.01194 0.00673 -0.00094 0.34437 32 A16 -0.07664 -0.00297 -0.00491 0.34437 33 A17 0.01587 0.01160 -0.00137 0.34441 34 A18 0.01979 -0.01844 -0.00512 0.34441 35 A19 -0.00564 -0.03903 0.00026 0.34442 36 A20 -0.00712 0.04278 -0.02522 0.34449 37 A21 0.01122 -0.00288 -0.00220 0.34598 38 A22 0.00965 -0.01598 -0.01006 0.34598 39 A23 -0.01092 0.01796 -0.06460 0.35279 40 A24 0.00896 0.02490 0.02364 0.37337 41 A25 0.09656 0.02378 0.00740 0.38827 42 A26 -0.00113 0.05661 -0.06953 0.39348 43 A27 -0.01506 -0.02735 0.000001000.00000 44 A28 0.00321 -0.00239 0.000001000.00000 45 A29 0.00558 -0.01284 0.000001000.00000 46 A30 -0.02078 0.00322 0.000001000.00000 47 D1 0.09767 0.07433 0.000001000.00000 48 D2 0.08120 0.02184 0.000001000.00000 49 D3 0.08227 0.04073 0.000001000.00000 50 D4 0.06580 -0.01176 0.000001000.00000 51 D5 -0.00537 -0.01177 0.000001000.00000 52 D6 -0.02184 -0.06426 0.000001000.00000 53 D7 0.04023 -0.08897 0.000001000.00000 54 D8 0.06712 -0.04415 0.000001000.00000 55 D9 0.10510 -0.08115 0.000001000.00000 56 D10 -0.04703 -0.18956 0.000001000.00000 57 D11 -0.02014 -0.14473 0.000001000.00000 58 D12 0.01784 -0.18174 0.000001000.00000 59 D13 -0.00968 -0.15424 0.000001000.00000 60 D14 0.01722 -0.10942 0.000001000.00000 61 D15 0.05520 -0.14642 0.000001000.00000 62 D16 0.06915 -0.10103 0.000001000.00000 63 D17 0.03755 -0.08793 0.000001000.00000 64 D18 -0.00051 -0.04713 0.000001000.00000 65 D19 0.08947 -0.05099 0.000001000.00000 66 D20 0.05787 -0.03789 0.000001000.00000 67 D21 0.01980 0.00291 0.000001000.00000 68 D22 0.01144 -0.17409 0.000001000.00000 69 D23 0.05072 -0.24683 0.000001000.00000 70 D24 0.10042 -0.25294 0.000001000.00000 71 D25 -0.06093 -0.17870 0.000001000.00000 72 D26 -0.02165 -0.25143 0.000001000.00000 73 D27 0.02805 -0.25754 0.000001000.00000 74 D28 -0.01747 -0.15060 0.000001000.00000 75 D29 0.02182 -0.22333 0.000001000.00000 76 D30 0.07152 -0.22944 0.000001000.00000 77 D31 -0.05363 0.09009 0.000001000.00000 78 D32 -0.07689 0.00568 0.000001000.00000 79 D33 0.02150 0.01165 0.000001000.00000 80 D34 -0.00177 -0.07277 0.000001000.00000 81 D35 -0.01874 0.03467 0.000001000.00000 82 D36 -0.04201 -0.04974 0.000001000.00000 83 D37 -0.06988 -0.19916 0.000001000.00000 84 D38 0.01466 -0.09333 0.000001000.00000 85 D39 -0.07177 -0.17780 0.000001000.00000 86 D40 -0.05043 -0.11586 0.000001000.00000 87 D41 0.03411 -0.01003 0.000001000.00000 88 D42 -0.05232 -0.09449 0.000001000.00000 RFO step: Lambda0=4.800825197D-03 Lambda=-7.79878504D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.529 Iteration 1 RMS(Cart)= 0.10570235 RMS(Int)= 0.00563463 Iteration 2 RMS(Cart)= 0.00580690 RMS(Int)= 0.00143993 Iteration 3 RMS(Cart)= 0.00002401 RMS(Int)= 0.00143975 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00143975 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73156 -0.08442 0.00000 -0.11486 -0.11676 2.61479 R2 6.12146 0.00791 0.00000 0.13741 0.13911 6.26057 R3 2.05603 -0.00933 0.00000 -0.01208 -0.01208 2.04394 R4 2.04726 -0.01168 0.00000 -0.01417 -0.01417 2.03309 R5 2.68338 0.00486 0.00000 -0.00118 -0.00314 2.68024 R6 2.05059 -0.00713 0.00000 -0.00857 -0.00857 2.04202 R7 7.68487 -0.02911 0.00000 0.09731 0.09839 7.78326 R8 2.05223 -0.00677 0.00000 -0.00837 -0.00837 2.04386 R9 2.04544 -0.01250 0.00000 -0.01591 -0.01591 2.02953 R10 2.66268 -0.04419 0.00000 -0.06689 -0.06808 2.59460 R11 2.04626 -0.01049 0.00000 -0.01291 -0.01291 2.03335 R12 2.05153 -0.00848 0.00000 -0.01092 -0.01092 2.04061 R13 2.74578 -0.01675 0.00000 -0.02530 -0.02736 2.71843 R14 2.05275 -0.00584 0.00000 -0.00698 -0.00698 2.04578 R15 2.04811 -0.01326 0.00000 -0.01681 -0.01681 2.03130 R16 2.05336 -0.00922 0.00000 -0.01138 -0.01138 2.04199 A1 1.07298 -0.00035 0.00000 0.01013 0.00953 1.08251 A2 1.94031 0.01734 0.00000 0.07985 0.08038 2.02068 A3 2.27886 -0.01881 0.00000 -0.07636 -0.07654 2.20232 A4 2.20823 0.00056 0.00000 -0.00859 -0.00987 2.19835 A5 1.60197 -0.00417 0.00000 -0.00395 -0.00079 1.60118 A6 2.05916 0.00098 0.00000 -0.00724 -0.00813 2.05102 A7 2.20002 -0.00576 0.00000 -0.02125 -0.02192 2.17810 A8 2.02587 -0.00217 0.00000 0.00478 0.00390 2.02977 A9 1.98711 0.01111 0.00000 0.03656 0.03663 2.02374 A10 0.90115 0.01115 0.00000 0.01761 0.01715 0.91830 A11 1.92196 0.00305 0.00000 0.01821 0.01900 1.94096 A12 2.23942 0.00027 0.00000 -0.01056 -0.01291 2.22651 A13 2.17952 -0.00289 0.00000 -0.01683 -0.01619 2.16333 A14 1.66973 0.00368 0.00000 0.03930 0.03995 1.70969 A15 2.12154 -0.00364 0.00000 -0.00924 -0.00998 2.11156 A16 0.87579 -0.00567 0.00000 -0.01518 -0.01842 0.85738 A17 1.62636 0.00242 0.00000 0.01512 0.01752 1.64388 A18 2.22287 0.00245 0.00000 -0.00429 -0.00266 2.22022 A19 2.23386 -0.01298 0.00000 -0.06269 -0.06381 2.17005 A20 1.94452 0.01725 0.00000 0.07708 0.07868 2.02320 A21 2.10394 -0.00401 0.00000 -0.01280 -0.01402 2.08992 A22 2.26197 -0.00974 0.00000 -0.04303 -0.04697 2.21499 A23 1.97088 0.00511 0.00000 0.03274 0.03314 2.00402 A24 1.97876 0.00892 0.00000 0.04082 0.04117 2.01994 A25 1.09353 0.00904 0.00000 -0.00168 -0.00492 1.08862 A26 1.64573 0.01025 0.00000 0.07996 0.08164 1.72738 A27 2.13004 -0.00551 0.00000 -0.02034 -0.01924 2.11081 A28 2.20676 0.00239 0.00000 -0.01607 -0.01919 2.18757 A29 1.96930 -0.00173 0.00000 0.01015 0.01143 1.98073 A30 2.09557 -0.00312 0.00000 -0.00809 -0.01012 2.08545 D1 0.95573 0.01381 0.00000 0.07180 0.07040 1.02613 D2 -1.76578 0.00204 0.00000 0.00527 0.00479 -1.76098 D3 3.06857 0.00745 0.00000 0.03119 0.03109 3.09965 D4 0.34706 -0.00433 0.00000 -0.03534 -0.03452 0.31254 D5 -0.18317 0.00243 0.00000 -0.00960 -0.00828 -0.19145 D6 -2.90467 -0.00934 0.00000 -0.07613 -0.07389 -2.97856 D7 2.58804 0.01672 0.00000 -0.00063 -0.00166 2.58638 D8 0.33347 0.02306 0.00000 0.06611 0.06548 0.39894 D9 -1.93145 0.02164 0.00000 0.01935 0.01777 -1.91369 D10 0.90801 -0.00583 0.00000 -0.11766 -0.11732 0.79069 D11 -1.34657 0.00051 0.00000 -0.05092 -0.05018 -1.39674 D12 2.67170 -0.00090 0.00000 -0.09768 -0.09789 2.57381 D13 -1.31532 -0.00352 0.00000 -0.09866 -0.09960 -1.41492 D14 2.71329 0.00282 0.00000 -0.03192 -0.03246 2.68083 D15 0.44837 0.00140 0.00000 -0.07868 -0.08017 0.36820 D16 -1.23643 -0.00896 0.00000 -0.07308 -0.07070 -1.30713 D17 2.96765 -0.00288 0.00000 -0.03845 -0.03746 2.93020 D18 -0.14914 0.01202 0.00000 0.03558 0.03594 -0.11320 D19 1.49305 -0.00005 0.00000 -0.01402 -0.01198 1.48107 D20 -0.58605 0.00603 0.00000 0.02062 0.02127 -0.56479 D21 2.58034 0.02093 0.00000 0.09464 0.09466 2.67500 D22 2.53938 0.00875 0.00000 -0.06440 -0.06440 2.47497 D23 -1.31539 -0.00958 0.00000 -0.16784 -0.16801 -1.48340 D24 1.00713 -0.01096 0.00000 -0.17366 -0.17172 0.83541 D25 -2.19003 0.02346 0.00000 -0.01178 -0.01297 -2.20300 D26 0.23839 0.00513 0.00000 -0.11522 -0.11658 0.12181 D27 2.56091 0.00376 0.00000 -0.12104 -0.12029 2.44061 D28 0.17058 0.01964 0.00000 0.00317 0.00206 0.17265 D29 2.59900 0.00131 0.00000 -0.10027 -0.10155 2.49746 D30 -1.36166 -0.00007 0.00000 -0.10608 -0.10525 -1.46692 D31 0.79566 0.02132 0.00000 0.10999 0.10704 0.90270 D32 -1.91584 0.00625 0.00000 0.00945 0.00803 -1.90781 D33 -0.18140 0.00515 0.00000 0.00662 0.00738 -0.17401 D34 -2.89290 -0.00992 0.00000 -0.09391 -0.09163 -2.98453 D35 2.91531 0.01207 0.00000 0.04832 0.04586 2.96117 D36 0.20381 -0.00300 0.00000 -0.05222 -0.05315 0.15066 D37 -1.40152 -0.01210 0.00000 -0.13995 -0.13816 -1.53968 D38 -0.11142 0.00928 0.00000 -0.01330 -0.01343 -0.12486 D39 2.86600 -0.00841 0.00000 -0.11248 -0.11058 2.75541 D40 1.30843 0.00224 0.00000 -0.04075 -0.04019 1.26824 D41 2.59853 0.02362 0.00000 0.08590 0.08453 2.68306 D42 -0.70723 0.00593 0.00000 -0.01328 -0.01262 -0.71985 Item Value Threshold Converged? Maximum Force 0.084418 0.000450 NO RMS Force 0.014523 0.000300 NO Maximum Displacement 0.485253 0.001800 NO RMS Displacement 0.105978 0.001200 NO Predicted change in Energy=-3.259873D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.689056 -0.501854 0.056944 2 6 0 -1.234749 0.388088 -0.900243 3 6 0 -0.367867 0.051980 -1.971310 4 6 0 0.624325 0.508937 1.999914 5 6 0 1.068781 -0.387996 1.060179 6 6 0 1.583272 -0.084434 -0.248453 7 1 0 -2.313439 -0.079914 0.832824 8 1 0 -1.280478 1.435838 -0.639845 9 1 0 0.731108 -1.405885 1.208011 10 1 0 1.586233 0.888704 -0.705004 11 1 0 2.207220 -0.865925 -0.657842 12 1 0 -1.588313 -1.572585 0.027426 13 1 0 -0.320650 0.848700 -2.701238 14 1 0 0.129511 -0.884452 -2.142036 15 1 0 0.748650 1.575287 1.927635 16 1 0 0.115451 0.085510 2.853038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383690 0.000000 3 C 2.483161 1.418323 0.000000 4 C 3.185681 3.446980 4.118723 0.000000 5 C 2.936854 3.122789 3.383411 1.373001 0.000000 6 C 3.312950 2.930759 2.606490 2.515318 1.438531 7 H 1.081608 2.094305 3.415525 3.215478 3.403824 8 H 2.099310 1.080593 2.126199 3.384634 3.425708 9 H 2.828324 3.395241 3.666224 2.074863 1.082578 10 H 3.638920 2.871703 2.474297 2.895871 2.239105 11 H 3.977993 3.671302 3.032956 3.385184 2.115670 12 H 1.075865 2.197684 2.850202 3.622046 3.087067 13 H 3.362157 2.071552 1.081567 4.807208 4.196213 14 H 2.879076 2.241119 1.073982 4.397968 3.373853 15 H 3.708964 3.652425 4.332303 1.076003 2.170125 16 H 3.379258 4.000214 4.848614 1.079845 2.085040 6 7 8 9 10 6 C 0.000000 7 H 4.043950 0.000000 8 H 3.265805 2.352289 0.000000 9 H 2.143293 3.341890 3.941629 0.000000 10 H 1.074916 4.302392 2.919184 3.107411 0.000000 11 H 1.080573 4.824547 4.178813 2.439646 1.861874 12 H 3.514208 1.844597 3.096873 2.607927 4.083153 13 H 3.242193 4.162106 2.348477 4.633744 2.760934 14 H 2.517758 3.932566 3.102966 3.443345 2.707616 15 H 2.861228 3.648930 3.275478 3.066847 2.846705 16 H 3.435496 3.163564 3.996528 2.304215 3.932936 11 12 13 14 15 11 H 0.000000 12 H 3.921100 0.000000 13 H 3.674988 3.862020 0.000000 14 H 2.553438 2.851493 1.875945 0.000000 15 H 3.843389 4.356753 4.806017 4.795401 0.000000 16 H 4.196071 3.692719 5.623400 5.088398 1.864604 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 -0.911907 -1.427355 -0.480383 2 6 0 -1.432544 -0.509183 0.414320 3 6 0 -1.833057 0.809603 0.079609 4 6 0 2.012278 -0.609612 0.483463 5 6 0 1.473488 0.284325 -0.408564 6 6 0 0.687757 1.448381 -0.097165 7 1 0 -0.617056 -2.379096 -0.059517 8 1 0 -1.227499 -0.690158 1.459731 9 1 0 1.389722 -0.081450 -1.424028 10 1 0 0.327182 1.711764 0.880619 11 1 0 0.689821 2.191775 -0.881385 12 1 0 -0.895646 -1.331269 -1.551826 13 1 0 -2.397054 1.263117 0.883362 14 1 0 -1.707663 1.313319 -0.860596 15 1 0 2.038835 -0.462450 1.549024 16 1 0 2.423273 -1.512509 0.056934 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6184672 2.5080214 1.8928275 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 213.7920024369 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.27D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-ts-QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998811 0.013262 -0.013542 0.044914 Ang= 5.59 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723491. 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) = -231.516243762 A.U. after 15 cycles NFock= 15 Conv=0.38D-08 -V/T= 2.0038 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 -0.009936009 0.044553135 -0.016400294 2 6 0.004631719 -0.054004101 0.037393864 3 6 0.021062381 0.015437390 0.033729978 4 6 -0.000663425 -0.033818064 -0.026779751 5 6 -0.026629320 0.035097483 -0.009819333 6 6 -0.010075982 -0.003405941 -0.006194705 7 1 0.004291302 -0.008426519 0.000261782 8 1 -0.014742474 -0.001791473 -0.010816802 9 1 0.016204487 -0.000870273 0.004071602 10 1 0.016980666 0.001198598 0.016224655 11 1 -0.004893119 0.007877754 -0.009916731 12 1 0.002047793 0.004453313 -0.005017626 13 1 0.019298315 -0.008052645 -0.001240260 14 1 -0.022715892 -0.004263269 -0.006545157 15 1 0.001879465 -0.004105216 0.000344775 16 1 0.003260093 0.010119828 0.000704002 ------------------------------------------------------------------- Cartesian Forces: Max 0.054004101 RMS 0.017796332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043559499 RMS 0.009814537 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 --- -0.01929 0.01072 0.01336 0.01496 0.01594 Eigenvalues --- 0.02142 0.02228 0.02435 0.02734 0.02840 Eigenvalues --- 0.02969 0.03218 0.03613 0.04582 0.06174 Eigenvalues --- 0.08040 0.09126 0.10131 0.10775 0.10912 Eigenvalues --- 0.11299 0.11970 0.13420 0.13718 0.15169 Eigenvalues --- 0.15272 0.18585 0.22072 0.34427 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34442 Eigenvalues --- 0.34490 0.34596 0.34599 0.36726 0.37108 Eigenvalues --- 0.38855 0.392191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D23 D24 D22 D37 D39 1 0.31254 0.30007 0.28410 0.28121 0.21668 D29 D10 D26 D40 D30 1 0.19721 0.19479 0.19123 0.18642 0.18474 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04473 0.03442 -0.01772 -0.01929 2 R2 -0.63749 -0.03773 0.00388 0.01072 3 R3 0.00273 0.00356 -0.02916 0.01336 4 R4 0.00268 -0.00745 0.02160 0.01496 5 R5 -0.02868 -0.03717 0.00583 0.01594 6 R6 0.00086 -0.00097 0.00862 0.02142 7 R7 0.64583 -0.00543 0.00258 0.02228 8 R8 -0.00094 0.00185 0.00059 0.02435 9 R9 0.00013 -0.00153 -0.00025 0.02734 10 R10 -0.04756 0.01709 0.00550 0.02840 11 R11 -0.00003 -0.00563 0.01499 0.02969 12 R12 -0.00081 0.00251 0.01671 0.03218 13 R13 0.02186 -0.04008 -0.00036 0.03613 14 R14 0.00071 0.00102 -0.00900 0.04582 15 R15 0.00276 -0.00276 0.03426 0.06174 16 R16 0.00281 -0.00054 0.01921 0.08040 17 A1 0.08700 0.09396 0.00579 0.09126 18 A2 0.01623 -0.07547 0.01423 0.10131 19 A3 -0.00712 0.05273 0.00474 0.10775 20 A4 -0.02454 0.00940 0.01012 0.10912 21 A5 0.00552 0.00148 -0.02536 0.11299 22 A6 -0.01973 0.00913 0.00484 0.11970 23 A7 -0.04313 0.01068 0.00067 0.13420 24 A8 0.02894 -0.03218 0.00391 0.13718 25 A9 0.01675 0.00562 0.01151 0.15169 26 A10 -0.07613 -0.09173 -0.00529 0.15272 27 A11 -0.00376 -0.01951 0.02867 0.18585 28 A12 -0.00431 0.02310 0.00896 0.22072 29 A13 0.02908 0.04629 -0.00880 0.34427 30 A14 0.00006 -0.04256 -0.00005 0.34437 31 A15 0.01186 0.00781 -0.00022 0.34437 32 A16 -0.08030 0.11724 0.00038 0.34437 33 A17 0.00879 -0.02451 0.00053 0.34441 34 A18 0.02789 -0.00587 -0.00079 0.34441 35 A19 0.00033 0.05628 -0.00005 0.34442 36 A20 -0.01227 -0.06880 -0.00714 0.34490 37 A21 0.01169 0.01295 -0.00410 0.34596 38 A22 0.01393 0.03032 -0.00293 0.34599 39 A23 -0.00966 -0.04198 -0.01333 0.36726 40 A24 0.00062 -0.01184 0.01736 0.37108 41 A25 0.09944 -0.03985 -0.00299 0.38855 42 A26 0.00347 -0.09559 -0.04253 0.39219 43 A27 -0.02192 0.05723 0.000001000.00000 44 A28 -0.00226 0.03956 0.000001000.00000 45 A29 0.00392 -0.02144 0.000001000.00000 46 A30 -0.02011 0.01049 0.000001000.00000 47 D1 0.09608 0.02659 0.000001000.00000 48 D2 0.08296 0.07896 0.000001000.00000 49 D3 0.08459 0.08756 0.000001000.00000 50 D4 0.07146 0.13992 0.000001000.00000 51 D5 -0.00299 -0.02319 0.000001000.00000 52 D6 -0.01611 0.02918 0.000001000.00000 53 D7 0.04237 0.15220 0.000001000.00000 54 D8 0.06445 0.04930 0.000001000.00000 55 D9 0.10588 0.08254 0.000001000.00000 56 D10 -0.04207 0.19479 0.000001000.00000 57 D11 -0.02000 0.09189 0.000001000.00000 58 D12 0.02144 0.12513 0.000001000.00000 59 D13 -0.00627 0.17562 0.000001000.00000 60 D14 0.01580 0.07272 0.000001000.00000 61 D15 0.05724 0.10596 0.000001000.00000 62 D16 0.08091 0.17184 0.000001000.00000 63 D17 0.04511 0.10465 0.000001000.00000 64 D18 -0.00015 -0.02979 0.000001000.00000 65 D19 0.09626 0.11278 0.000001000.00000 66 D20 0.06046 0.04559 0.000001000.00000 67 D21 0.01520 -0.08886 0.000001000.00000 68 D22 0.01054 0.28410 0.000001000.00000 69 D23 0.05841 0.31254 0.000001000.00000 70 D24 0.10798 0.30007 0.000001000.00000 71 D25 -0.06563 0.16279 0.000001000.00000 72 D26 -0.01776 0.19123 0.000001000.00000 73 D27 0.03181 0.17876 0.000001000.00000 74 D28 -0.02150 0.16877 0.000001000.00000 75 D29 0.02637 0.19721 0.000001000.00000 76 D30 0.07594 0.18474 0.000001000.00000 77 D31 -0.06602 -0.00939 0.000001000.00000 78 D32 -0.08334 0.07990 0.000001000.00000 79 D33 0.01822 -0.03450 0.000001000.00000 80 D34 0.00090 0.05478 0.000001000.00000 81 D35 -0.02750 0.04318 0.000001000.00000 82 D36 -0.04482 0.13246 0.000001000.00000 83 D37 -0.07332 0.28121 0.000001000.00000 84 D38 0.01250 0.09171 0.000001000.00000 85 D39 -0.07071 0.21668 0.000001000.00000 86 D40 -0.05750 0.18642 0.000001000.00000 87 D41 0.02831 -0.00308 0.000001000.00000 88 D42 -0.05490 0.12189 0.000001000.00000 RFO step: Lambda0=1.053099770D-02 Lambda=-5.63358107D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.667 Iteration 1 RMS(Cart)= 0.08039100 RMS(Int)= 0.00673746 Iteration 2 RMS(Cart)= 0.00945397 RMS(Int)= 0.00071950 Iteration 3 RMS(Cart)= 0.00000956 RMS(Int)= 0.00071945 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00071945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61479 -0.04356 0.00000 -0.05572 -0.05434 2.56045 R2 6.26057 -0.00002 0.00000 -0.00226 -0.00342 6.25715 R3 2.04394 -0.00558 0.00000 -0.00806 -0.00806 2.03589 R4 2.03309 -0.00410 0.00000 -0.01050 -0.01050 2.02259 R5 2.68024 0.01203 0.00000 -0.00714 -0.00606 2.67418 R6 2.04202 -0.00372 0.00000 -0.00720 -0.00720 2.03483 R7 7.78326 -0.03146 0.00000 -0.25945 -0.26002 7.52324 R8 2.04386 -0.00425 0.00000 -0.00698 -0.00698 2.03688 R9 2.02953 -0.00576 0.00000 -0.01100 -0.01100 2.01853 R10 2.59460 -0.01886 0.00000 -0.02680 -0.02620 2.56839 R11 2.03335 -0.00387 0.00000 -0.00955 -0.00955 2.02380 R12 2.04061 -0.00495 0.00000 -0.00769 -0.00769 2.03292 R13 2.71843 0.00142 0.00000 -0.02670 -0.02538 2.69305 R14 2.04578 -0.00368 0.00000 -0.00626 -0.00626 2.03952 R15 2.03130 -0.00576 0.00000 -0.01113 -0.01113 2.02016 R16 2.04199 -0.00477 0.00000 -0.00865 -0.00865 2.03334 A1 1.08251 -0.01733 0.00000 -0.04796 -0.04771 1.03481 A2 2.02068 0.01864 0.00000 0.04700 0.04694 2.06763 A3 2.20232 -0.01576 0.00000 -0.04548 -0.04507 2.15725 A4 2.19835 0.00657 0.00000 0.02513 0.02518 2.22353 A5 1.60118 0.00083 0.00000 0.01359 0.01301 1.61419 A6 2.05102 -0.00219 0.00000 -0.00312 -0.00350 2.04753 A7 2.17810 -0.00261 0.00000 -0.00603 -0.00578 2.17233 A8 2.02977 0.00326 0.00000 0.00067 0.00049 2.03025 A9 2.02374 0.00117 0.00000 0.01027 0.01020 2.03394 A10 0.91830 0.01258 0.00000 0.00452 0.00634 0.92464 A11 1.94096 0.00197 0.00000 0.03005 0.02976 1.97071 A12 2.22651 -0.00083 0.00000 -0.01925 -0.01950 2.20702 A13 2.16333 -0.00448 0.00000 0.00439 0.00388 2.16721 A14 1.70969 0.00260 0.00000 0.00647 0.00608 1.71577 A15 2.11156 -0.00225 0.00000 -0.01278 -0.01255 2.09901 A16 0.85738 -0.01845 0.00000 -0.01398 -0.01340 0.84397 A17 1.64388 0.00454 0.00000 0.00999 0.01070 1.65458 A18 2.22022 0.00781 0.00000 0.01816 0.01706 2.23727 A19 2.17005 -0.01214 0.00000 -0.02860 -0.02820 2.14185 A20 2.02320 0.01796 0.00000 0.04005 0.03935 2.06254 A21 2.08992 -0.00583 0.00000 -0.01127 -0.01143 2.07849 A22 2.21499 -0.00294 0.00000 -0.00962 -0.00869 2.20631 A23 2.00402 0.00566 0.00000 0.01079 0.01000 2.01401 A24 2.01994 -0.00043 0.00000 0.00404 0.00395 2.02389 A25 1.08862 0.00662 0.00000 -0.02660 -0.02388 1.06473 A26 1.72738 0.00986 0.00000 0.01835 0.01664 1.74401 A27 2.11081 -0.00716 0.00000 0.01050 0.01070 2.12150 A28 2.18757 0.00009 0.00000 -0.01237 -0.01213 2.17544 A29 1.98073 -0.00009 0.00000 0.01875 0.01801 1.99874 A30 2.08545 -0.00272 0.00000 -0.00864 -0.00839 2.07706 D1 1.02613 0.00044 0.00000 0.00180 0.00297 1.02909 D2 -1.76098 -0.00595 0.00000 -0.01665 -0.01584 -1.77682 D3 3.09965 -0.00276 0.00000 0.00256 0.00264 3.10229 D4 0.31254 -0.00915 0.00000 -0.01589 -0.01617 0.29637 D5 -0.19145 0.00293 0.00000 -0.00975 -0.00961 -0.20106 D6 -2.97856 -0.00346 0.00000 -0.02820 -0.02842 -3.00698 D7 2.58638 0.00885 0.00000 0.10112 0.10118 2.68756 D8 0.39894 0.01514 0.00000 0.12025 0.12000 0.51895 D9 -1.91369 0.01496 0.00000 0.10670 0.10705 -1.80664 D10 0.79069 -0.00196 0.00000 0.07977 0.07987 0.87056 D11 -1.39674 0.00434 0.00000 0.09890 0.09870 -1.29805 D12 2.57381 0.00416 0.00000 0.08535 0.08574 2.65955 D13 -1.41492 -0.00350 0.00000 0.05709 0.05691 -1.35801 D14 2.68083 0.00279 0.00000 0.07622 0.07574 2.75657 D15 0.36820 0.00261 0.00000 0.06267 0.06278 0.43098 D16 -1.30713 -0.01067 0.00000 0.03379 0.03338 -1.27376 D17 2.93020 -0.00428 0.00000 0.04789 0.04727 2.97746 D18 -0.11320 0.00887 0.00000 0.07151 0.07169 -0.04152 D19 1.48107 -0.00392 0.00000 0.05045 0.05045 1.53152 D20 -0.56479 0.00248 0.00000 0.06456 0.06434 -0.50044 D21 2.67500 0.01562 0.00000 0.08818 0.08876 2.76376 D22 2.47497 0.00258 0.00000 0.13372 0.13348 2.60846 D23 -1.48340 -0.00760 0.00000 0.08954 0.08860 -1.39480 D24 0.83541 -0.00501 0.00000 0.09836 0.09760 0.93301 D25 -2.20300 0.01683 0.00000 0.17591 0.17657 -2.02644 D26 0.12181 0.00665 0.00000 0.13173 0.13168 0.25349 D27 2.44061 0.00925 0.00000 0.14056 0.14068 2.58130 D28 0.17265 0.01231 0.00000 0.16785 0.16795 0.34060 D29 2.49746 0.00213 0.00000 0.12367 0.12307 2.62053 D30 -1.46692 0.00473 0.00000 0.13250 0.13207 -1.33485 D31 0.90270 0.00507 0.00000 0.02074 0.02289 0.92559 D32 -1.90781 -0.00338 0.00000 0.00054 0.00202 -1.90579 D33 -0.17401 0.00334 0.00000 -0.01866 -0.01762 -0.19164 D34 -2.98453 -0.00511 0.00000 -0.03886 -0.03850 -3.02302 D35 2.96117 0.00077 0.00000 0.01462 0.01569 2.97686 D36 0.15066 -0.00768 0.00000 -0.00558 -0.00519 0.14547 D37 -1.53968 -0.01359 0.00000 0.07237 0.07293 -1.46675 D38 -0.12486 0.00529 0.00000 0.08441 0.08498 -0.03987 D39 2.75541 -0.00697 0.00000 0.07384 0.07348 2.82889 D40 1.26824 -0.00409 0.00000 0.09380 0.09487 1.36311 D41 2.68306 0.01479 0.00000 0.10583 0.10693 2.78999 D42 -0.71985 0.00253 0.00000 0.09526 0.09542 -0.62443 Item Value Threshold Converged? Maximum Force 0.043559 0.000450 NO RMS Force 0.009815 0.000300 NO Maximum Displacement 0.244882 0.001800 NO RMS Displacement 0.084770 0.001200 NO Predicted change in Energy=-2.645870D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.692768 -0.431641 0.097562 2 6 0 -1.206610 0.391153 -0.862911 3 6 0 -0.333833 -0.016086 -1.899718 4 6 0 0.568857 0.447363 1.949922 5 6 0 1.064582 -0.389254 1.000410 6 6 0 1.570312 -0.013191 -0.277765 7 1 0 -2.322592 -0.010826 0.863661 8 1 0 -1.242304 1.446229 -0.650767 9 1 0 0.801413 -1.429430 1.117000 10 1 0 1.585627 0.986942 -0.655009 11 1 0 2.182717 -0.759499 -0.752903 12 1 0 -1.607107 -1.497958 0.063035 13 1 0 -0.191064 0.743748 -2.650768 14 1 0 0.075477 -0.993020 -2.037672 15 1 0 0.666852 1.512215 1.891430 16 1 0 0.080442 0.013257 2.804493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354934 0.000000 3 C 2.451228 1.415116 0.000000 4 C 3.052676 3.326781 3.981126 0.000000 5 C 2.901708 3.039624 3.241228 1.359134 0.000000 6 C 3.311142 2.866563 2.501301 2.485480 1.425102 7 H 1.077344 2.094768 3.404623 3.122560 3.410990 8 H 2.071065 1.076785 2.126867 3.322894 3.378921 9 H 2.873286 3.356594 3.519505 2.066445 1.079268 10 H 3.650563 2.862652 2.497937 2.847917 2.214907 11 H 3.981227 3.581011 2.863716 3.371398 2.112206 12 H 1.070310 2.141614 2.769399 3.475549 3.040693 13 H 3.345142 2.086167 1.077871 4.672437 4.023858 14 H 2.828615 2.222554 1.068160 4.268376 3.251585 15 H 3.544622 3.514688 4.208310 1.070950 2.137216 16 H 3.266448 3.905017 4.722508 1.075774 2.094102 6 7 8 9 10 6 C 0.000000 7 H 4.056792 0.000000 8 H 3.190587 2.362948 0.000000 9 H 2.131269 3.440352 3.946036 0.000000 10 H 1.069025 4.309997 2.864988 3.097396 0.000000 11 H 1.075998 4.844750 4.075100 2.419370 1.848284 12 H 3.523729 1.834253 3.051366 2.629925 4.108997 13 H 3.050663 4.178996 2.366134 4.461366 2.683063 14 H 2.508360 3.890138 3.099998 3.266404 2.848255 15 H 2.801519 3.508951 3.179937 3.044853 2.757609 16 H 3.423554 3.089010 3.967605 2.334261 3.896382 11 12 13 14 15 11 H 0.000000 12 H 3.946370 0.000000 13 H 3.390645 3.794094 0.000000 14 H 2.479037 2.738434 1.860992 0.000000 15 H 3.801451 4.192262 4.685949 4.697209 0.000000 16 H 4.203781 3.556288 5.510644 4.945622 1.850524 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 -0.894045 -1.440707 -0.417445 2 6 0 -1.390368 -0.493315 0.414395 3 6 0 -1.747968 0.816071 0.014165 4 6 0 1.932894 -0.646267 0.416890 5 6 0 1.424285 0.304345 -0.410695 6 6 0 0.671414 1.449981 -0.021313 7 1 0 -0.619259 -2.395971 -0.001952 8 1 0 -1.219804 -0.644998 1.466709 9 1 0 1.352599 0.022825 -1.450131 10 1 0 0.386921 1.677362 0.983762 11 1 0 0.620032 2.224830 -0.766121 12 1 0 -0.890548 -1.349639 -1.483868 13 1 0 -2.269982 1.362072 0.783054 14 1 0 -1.642719 1.231676 -0.964181 15 1 0 1.958142 -0.533485 1.481585 16 1 0 2.347342 -1.535313 -0.024835 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6372760 2.7058186 1.9777187 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1412405541 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.21D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-ts-QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.001927 -0.000756 0.003611 Ang= -0.48 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723882. 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) = -231.544186601 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0029 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 -0.013888891 0.024834600 -0.006325779 2 6 0.001844299 -0.031602123 0.024463739 3 6 0.033745197 0.018209936 0.037186098 4 6 0.001146216 -0.023798603 -0.020284582 5 6 -0.023233869 0.021802802 -0.003461385 6 6 -0.018933156 -0.007225254 -0.021310692 7 1 0.003454058 -0.004881205 0.001051211 8 1 -0.011752089 0.001224995 -0.011175461 9 1 0.013990259 -0.001452102 0.003465917 10 1 0.016142862 0.004362243 0.013238805 11 1 -0.000072546 0.007159229 -0.007217083 12 1 0.001319057 -0.001240951 -0.001658203 13 1 0.014012800 -0.007957987 -0.001992195 14 1 -0.019989938 -0.006659892 -0.007904169 15 1 0.000263893 0.000901250 0.000736078 16 1 0.001951849 0.006323061 0.001187701 ------------------------------------------------------------------- Cartesian Forces: Max 0.037186098 RMS 0.014481812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031125810 RMS 0.008285925 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 --- -0.00518 -0.00192 0.01062 0.01451 0.01581 Eigenvalues --- 0.02111 0.02241 0.02428 0.02692 0.02793 Eigenvalues --- 0.02855 0.03099 0.03509 0.04609 0.05567 Eigenvalues --- 0.08196 0.09129 0.09941 0.10618 0.10875 Eigenvalues --- 0.11163 0.12038 0.13423 0.13734 0.15192 Eigenvalues --- 0.15341 0.18227 0.22156 0.34415 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34442 Eigenvalues --- 0.34501 0.34596 0.34601 0.36881 0.37177 Eigenvalues --- 0.38853 0.391161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D23 D24 D22 D37 D29 1 0.32737 0.31201 0.26847 0.25672 0.25055 D30 D26 D10 D27 D28 1 0.23519 0.20984 0.20646 0.19448 0.19165 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04467 0.03724 -0.00290 -0.00518 2 R2 -0.63620 -0.08341 -0.05726 -0.00192 3 R3 0.00288 0.00098 -0.00118 0.01062 4 R4 0.00286 0.00093 0.00337 0.01451 5 R5 -0.02857 -0.01054 -0.00054 0.01581 6 R6 0.00100 0.00174 0.00316 0.02111 7 R7 0.65241 -0.12030 0.00163 0.02241 8 R8 -0.00080 0.00013 0.00098 0.02428 9 R9 0.00033 0.00354 0.00617 0.02692 10 R10 -0.04374 0.02233 0.00945 0.02793 11 R11 0.00014 0.00105 0.00285 0.02855 12 R12 -0.00066 0.00117 0.00725 0.03099 13 R13 0.02421 -0.01291 -0.00142 0.03509 14 R14 0.00084 0.00083 -0.00634 0.04609 15 R15 0.00294 0.00269 0.02352 0.05567 16 R16 0.00296 -0.00034 0.01111 0.08196 17 A1 0.08840 0.02714 0.00514 0.09129 18 A2 0.01239 -0.04651 0.01015 0.09941 19 A3 -0.00446 0.03768 0.01074 0.10618 20 A4 -0.02740 0.03625 -0.00305 0.10875 21 A5 0.00718 0.00630 0.01294 0.11163 22 A6 -0.01895 -0.00059 -0.00075 0.12038 23 A7 -0.03519 0.00640 0.00037 0.13423 24 A8 0.02399 -0.02081 0.00253 0.13734 25 A9 0.01338 -0.00851 0.00834 0.15192 26 A10 -0.07540 -0.04408 -0.00327 0.15341 27 A11 -0.00678 -0.03289 0.02516 0.18227 28 A12 -0.00145 0.02673 0.00998 0.22156 29 A13 0.02989 0.06266 -0.00520 0.34415 30 A14 -0.00309 -0.02540 -0.00003 0.34437 31 A15 0.01321 0.00835 -0.00011 0.34437 32 A16 -0.07820 0.06412 0.00013 0.34437 33 A17 0.00447 -0.02810 0.00000 0.34441 34 A18 0.02780 0.02199 -0.00022 0.34441 35 A19 0.00235 0.04691 0.00003 0.34442 36 A20 -0.01353 -0.04667 -0.00087 0.34501 37 A21 0.01229 -0.00105 -0.00146 0.34596 38 A22 0.01367 0.03642 -0.00100 0.34601 39 A23 -0.00936 -0.03804 0.01240 0.36881 40 A24 -0.00054 -0.02237 0.00019 0.37177 41 A25 0.09596 -0.00923 0.00235 0.38853 42 A26 0.00532 -0.05861 -0.01973 0.39116 43 A27 -0.02351 0.08433 0.000001000.00000 44 A28 -0.00377 0.03223 0.000001000.00000 45 A29 0.00491 -0.03367 0.000001000.00000 46 A30 -0.01943 0.00152 0.000001000.00000 47 D1 0.09394 -0.00677 0.000001000.00000 48 D2 0.08283 0.07522 0.000001000.00000 49 D3 0.08221 0.06230 0.000001000.00000 50 D4 0.07110 0.14429 0.000001000.00000 51 D5 -0.00147 -0.00833 0.000001000.00000 52 D6 -0.01258 0.07366 0.000001000.00000 53 D7 0.03427 0.14684 0.000001000.00000 54 D8 0.05746 0.07577 0.000001000.00000 55 D9 0.09912 0.06369 0.000001000.00000 56 D10 -0.05018 0.20646 0.000001000.00000 57 D11 -0.02698 0.13538 0.000001000.00000 58 D12 0.01467 0.12331 0.000001000.00000 59 D13 -0.01286 0.17760 0.000001000.00000 60 D14 0.01033 0.10652 0.000001000.00000 61 D15 0.05199 0.09445 0.000001000.00000 62 D16 0.08005 0.15506 0.000001000.00000 63 D17 0.04555 0.05984 0.000001000.00000 64 D18 -0.00253 0.03901 0.000001000.00000 65 D19 0.09300 0.07079 0.000001000.00000 66 D20 0.05850 -0.02443 0.000001000.00000 67 D21 0.01042 -0.04526 0.000001000.00000 68 D22 0.00308 0.26847 0.000001000.00000 69 D23 0.05267 0.32737 0.000001000.00000 70 D24 0.10061 0.31201 0.000001000.00000 71 D25 -0.07436 0.15094 0.000001000.00000 72 D26 -0.02477 0.20984 0.000001000.00000 73 D27 0.02317 0.19448 0.000001000.00000 74 D28 -0.03090 0.19165 0.000001000.00000 75 D29 0.01868 0.25055 0.000001000.00000 76 D30 0.06662 0.23519 0.000001000.00000 77 D31 -0.06894 -0.04356 0.000001000.00000 78 D32 -0.08298 0.05487 0.000001000.00000 79 D33 0.01602 -0.00655 0.000001000.00000 80 D34 0.00198 0.09188 0.000001000.00000 81 D35 -0.03272 0.02880 0.000001000.00000 82 D36 -0.04677 0.12723 0.000001000.00000 83 D37 -0.07671 0.25672 0.000001000.00000 84 D38 0.00785 0.14718 0.000001000.00000 85 D39 -0.07152 0.14670 0.000001000.00000 86 D40 -0.06394 0.15546 0.000001000.00000 87 D41 0.02062 0.04593 0.000001000.00000 88 D42 -0.05875 0.04544 0.000001000.00000 RFO step: Lambda0=1.294990284D-03 Lambda=-6.61499579D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.07116982 RMS(Int)= 0.00565255 Iteration 2 RMS(Cart)= 0.00766049 RMS(Int)= 0.00063497 Iteration 3 RMS(Cart)= 0.00000798 RMS(Int)= 0.00063491 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00063491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56045 -0.01712 0.00000 -0.01500 -0.01445 2.54601 R2 6.25715 -0.00202 0.00000 -0.01264 -0.01293 6.24422 R3 2.03589 -0.00318 0.00000 -0.00460 -0.00460 2.03129 R4 2.02259 0.00140 0.00000 0.00376 0.00376 2.02636 R5 2.67418 0.01472 0.00000 0.01642 0.01644 2.69062 R6 2.03483 -0.00061 0.00000 -0.00009 -0.00009 2.03474 R7 7.52324 -0.03113 0.00000 -0.25056 -0.25058 7.27266 R8 2.03688 -0.00237 0.00000 -0.00375 -0.00375 2.03313 R9 2.01853 -0.00055 0.00000 0.00067 0.00067 2.01920 R10 2.56839 -0.00605 0.00000 -0.00637 -0.00658 2.56181 R11 2.02380 0.00088 0.00000 0.00251 0.00251 2.02632 R12 2.03292 -0.00249 0.00000 -0.00358 -0.00358 2.02934 R13 2.69305 0.01118 0.00000 0.01131 0.01169 2.70474 R14 2.03952 -0.00164 0.00000 -0.00222 -0.00222 2.03730 R15 2.02016 -0.00036 0.00000 0.00116 0.00116 2.02132 R16 2.03334 -0.00182 0.00000 -0.00250 -0.00250 2.03084 A1 1.03481 -0.02198 0.00000 -0.08379 -0.08247 0.95234 A2 2.06763 0.01684 0.00000 0.04984 0.04998 2.11760 A3 2.15725 -0.01197 0.00000 -0.03599 -0.03632 2.12093 A4 2.22353 0.00969 0.00000 0.03328 0.03407 2.25760 A5 1.61419 0.00158 0.00000 0.01029 0.00864 1.62283 A6 2.04753 -0.00369 0.00000 -0.00924 -0.00960 2.03793 A7 2.17233 -0.00182 0.00000 -0.00607 -0.00574 2.16659 A8 2.03025 0.00544 0.00000 0.01481 0.01486 2.04511 A9 2.03394 -0.00259 0.00000 -0.00611 -0.00650 2.02745 A10 0.92464 0.01250 0.00000 0.04427 0.04441 0.96905 A11 1.97071 0.00062 0.00000 0.01665 0.01634 1.98706 A12 2.20702 -0.00021 0.00000 -0.01736 -0.02006 2.18696 A13 2.16721 -0.00427 0.00000 0.00022 -0.00126 2.16596 A14 1.71577 0.00341 0.00000 0.02342 0.02564 1.74141 A15 2.09901 -0.00191 0.00000 -0.00952 -0.01057 2.08844 A16 0.84397 -0.02032 0.00000 -0.05417 -0.05397 0.79000 A17 1.65458 0.00368 0.00000 0.00927 0.00896 1.66354 A18 2.23727 0.00951 0.00000 0.02650 0.02672 2.26399 A19 2.14185 -0.01013 0.00000 -0.02901 -0.02896 2.11288 A20 2.06254 0.01615 0.00000 0.04384 0.04403 2.10657 A21 2.07849 -0.00590 0.00000 -0.01456 -0.01485 2.06364 A22 2.20631 -0.00046 0.00000 -0.00435 -0.00455 2.20175 A23 2.01401 0.00484 0.00000 0.01382 0.01379 2.02780 A24 2.02389 -0.00285 0.00000 -0.00298 -0.00296 2.02093 A25 1.06473 0.00547 0.00000 0.00183 0.00297 1.06771 A26 1.74401 0.00929 0.00000 0.04235 0.04216 1.78617 A27 2.12150 -0.00442 0.00000 0.01576 0.01528 2.13678 A28 2.17544 -0.00018 0.00000 -0.01972 -0.02056 2.15487 A29 1.99874 0.00013 0.00000 0.01036 0.00937 2.00811 A30 2.07706 -0.00304 0.00000 -0.01133 -0.01282 2.06425 D1 1.02909 -0.00582 0.00000 -0.03774 -0.03755 0.99154 D2 -1.77682 -0.00901 0.00000 -0.04606 -0.04593 -1.82276 D3 3.10229 -0.00702 0.00000 -0.04124 -0.04168 3.06061 D4 0.29637 -0.01022 0.00000 -0.04957 -0.05006 0.24631 D5 -0.20106 0.00160 0.00000 -0.00742 -0.00829 -0.20935 D6 -3.00698 -0.00160 0.00000 -0.01574 -0.01667 -3.02365 D7 2.68756 0.00454 0.00000 0.03380 0.03355 2.72110 D8 0.51895 0.01077 0.00000 0.08023 0.07992 0.59887 D9 -1.80664 0.00937 0.00000 0.04087 0.04033 -1.76631 D10 0.87056 0.00031 0.00000 0.03519 0.03553 0.90609 D11 -1.29805 0.00654 0.00000 0.08162 0.08191 -1.21614 D12 2.65955 0.00515 0.00000 0.04227 0.04231 2.70186 D13 -1.35801 -0.00231 0.00000 0.01650 0.01708 -1.34094 D14 2.75657 0.00392 0.00000 0.06293 0.06345 2.82002 D15 0.43098 0.00252 0.00000 0.02358 0.02385 0.45483 D16 -1.27376 -0.00965 0.00000 -0.01092 -0.01105 -1.28481 D17 2.97746 -0.00511 0.00000 -0.00499 -0.00550 2.97197 D18 -0.04152 0.00926 0.00000 0.09216 0.09142 0.04990 D19 1.53152 -0.00505 0.00000 0.00105 0.00096 1.53248 D20 -0.50044 -0.00052 0.00000 0.00699 0.00652 -0.49392 D21 2.76376 0.01386 0.00000 0.10413 0.10343 2.86719 D22 2.60846 0.00042 0.00000 0.03351 0.03391 2.64237 D23 -1.39480 -0.00546 0.00000 0.01546 0.01573 -1.37907 D24 0.93301 -0.00207 0.00000 0.02664 0.02715 0.96015 D25 -2.02644 0.01206 0.00000 0.08419 0.08418 -1.94226 D26 0.25349 0.00619 0.00000 0.06614 0.06599 0.31948 D27 2.58130 0.00958 0.00000 0.07731 0.07741 2.65871 D28 0.34060 0.00915 0.00000 0.09626 0.09611 0.43671 D29 2.62053 0.00328 0.00000 0.07821 0.07793 2.69846 D30 -1.33485 0.00666 0.00000 0.08939 0.08935 -1.24550 D31 0.92559 -0.00149 0.00000 -0.01133 -0.01026 0.91533 D32 -1.90579 -0.00702 0.00000 -0.03634 -0.03557 -1.94136 D33 -0.19164 0.00216 0.00000 -0.00327 -0.00315 -0.19479 D34 -3.02302 -0.00337 0.00000 -0.02828 -0.02845 -3.05148 D35 2.97686 -0.00324 0.00000 -0.01502 -0.01513 2.96173 D36 0.14547 -0.00877 0.00000 -0.04002 -0.04043 0.10504 D37 -1.46675 -0.01149 0.00000 0.00216 0.00237 -1.46438 D38 -0.03987 0.00573 0.00000 0.07518 0.07488 0.03501 D39 2.82889 -0.00766 0.00000 -0.01258 -0.01256 2.81633 D40 1.36311 -0.00475 0.00000 0.02988 0.03018 1.39329 D41 2.78999 0.01248 0.00000 0.10290 0.10269 2.89268 D42 -0.62443 -0.00091 0.00000 0.01514 0.01525 -0.60919 Item Value Threshold Converged? Maximum Force 0.031126 0.000450 NO RMS Force 0.008286 0.000300 NO Maximum Displacement 0.298027 0.001800 NO RMS Displacement 0.074900 0.001200 NO Predicted change in Energy=-2.772587D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.737293 -0.408350 0.108308 2 6 0 -1.180222 0.388430 -0.824429 3 6 0 -0.246870 -0.058105 -1.802544 4 6 0 0.568027 0.419717 1.928242 5 6 0 1.038918 -0.385068 0.944181 6 6 0 1.505794 0.037472 -0.341147 7 1 0 -2.380700 -0.009955 0.871683 8 1 0 -1.209043 1.449777 -0.645341 9 1 0 0.813009 -1.434927 1.039315 10 1 0 1.556000 1.062476 -0.642759 11 1 0 2.119215 -0.676399 -0.859824 12 1 0 -1.654676 -1.476147 0.055255 13 1 0 -0.033355 0.670604 -2.564733 14 1 0 0.077163 -1.068151 -1.931104 15 1 0 0.675795 1.485015 1.870704 16 1 0 0.088237 0.003611 2.794194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347288 0.000000 3 C 2.448549 1.423815 0.000000 4 C 3.051615 3.261066 3.848524 0.000000 5 C 2.899409 2.941234 3.050353 1.355653 0.000000 6 C 3.304297 2.751620 2.283997 2.485084 1.431287 7 H 1.074910 2.115811 3.421556 3.161633 3.440894 8 H 2.073565 1.076736 2.130400 3.292770 3.308559 9 H 2.902530 3.281942 3.330938 2.071210 1.078095 10 H 3.684184 2.823871 2.418913 2.828299 2.209329 11 H 3.985196 3.467189 2.620948 3.373569 2.122816 12 H 1.072302 2.115561 2.728402 3.470272 3.039093 13 H 3.348536 2.103232 1.075888 4.539981 3.817942 14 H 2.808343 2.219769 1.068512 4.165243 3.107867 15 H 3.537494 3.451237 4.089655 1.072280 2.118376 16 H 3.273569 3.853765 4.609350 1.073878 2.115990 6 7 8 9 10 6 C 0.000000 7 H 4.071614 0.000000 8 H 3.075301 2.409349 0.000000 9 H 2.133914 3.501204 3.904905 0.000000 10 H 1.069636 4.352154 2.792037 3.101359 0.000000 11 H 1.074674 4.867392 3.955241 2.426576 1.840656 12 H 3.526577 1.828493 3.041456 2.656980 4.152140 13 H 2.777439 4.216888 2.381894 4.258962 2.524598 14 H 2.406523 3.875111 3.106038 3.082108 2.895922 15 H 2.770661 3.546144 3.143937 3.039094 2.696441 16 H 3.441072 3.129198 3.950283 2.382076 3.884349 11 12 13 14 15 11 H 0.000000 12 H 3.964747 0.000000 13 H 3.058544 3.755204 0.000000 14 H 2.339036 2.666711 1.853906 0.000000 15 H 3.769742 4.182753 4.565003 4.618524 0.000000 16 H 4.235461 3.567803 5.401644 4.845332 1.841905 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 -0.930146 -1.476034 -0.364046 2 6 0 -1.341703 -0.472618 0.435307 3 6 0 -1.609953 0.850516 -0.017028 4 6 0 1.913986 -0.647555 0.368684 5 6 0 1.361612 0.298830 -0.429458 6 6 0 0.599288 1.429669 0.004878 7 1 0 -0.669925 -2.438939 0.036617 8 1 0 -1.180163 -0.589023 1.493472 9 1 0 1.275825 0.048752 -1.474633 10 1 0 0.414321 1.656355 1.033723 11 1 0 0.511173 2.222787 -0.714930 12 1 0 -0.958090 -1.389089 -1.432452 13 1 0 -2.084111 1.474511 0.720088 14 1 0 -1.557519 1.178433 -1.032626 15 1 0 1.962302 -0.515321 1.431682 16 1 0 2.327681 -1.545313 -0.050961 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6080766 2.8987153 2.0622086 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.7307982620 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-ts-QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.005516 -0.007162 0.004009 Ang= 1.13 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723974. 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) = -231.573668169 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0028 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 -0.009023827 0.016866262 -0.015210925 2 6 -0.012416608 -0.024654717 0.027683640 3 6 0.050745048 0.013744309 0.045930939 4 6 0.009571561 -0.019359837 -0.025296313 5 6 -0.024613546 0.018730649 0.015187298 6 6 -0.031886259 -0.004040076 -0.040498426 7 1 0.003249267 -0.000732852 0.000206456 8 1 -0.008862132 0.000822735 -0.009521814 9 1 0.010615605 -0.000986309 0.002175287 10 1 0.017513832 0.003830989 0.013676869 11 1 0.004785679 0.007348333 -0.003072277 12 1 0.000210807 -0.001115406 0.000236077 13 1 0.009779464 -0.007827343 -0.002846746 14 1 -0.021406317 -0.005810414 -0.010652999 15 1 -0.001164365 0.001125992 0.001419215 16 1 0.002901792 0.002057685 0.000583718 ------------------------------------------------------------------- Cartesian Forces: Max 0.050745048 RMS 0.016863300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032312624 RMS 0.009698574 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 --- -0.03325 -0.00291 0.01035 0.01442 0.01570 Eigenvalues --- 0.02043 0.02346 0.02456 0.02638 0.02770 Eigenvalues --- 0.02975 0.03118 0.03490 0.04717 0.05156 Eigenvalues --- 0.08670 0.09132 0.09889 0.10422 0.10855 Eigenvalues --- 0.11070 0.12017 0.13480 0.13964 0.15207 Eigenvalues --- 0.15436 0.17959 0.22178 0.34414 0.34437 Eigenvalues --- 0.34437 0.34437 0.34441 0.34441 0.34442 Eigenvalues --- 0.34484 0.34595 0.34599 0.36597 0.36997 Eigenvalues --- 0.38773 0.388921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D18 D21 D41 D30 1 0.47377 -0.24813 -0.24179 -0.21427 -0.20925 D11 A1 D39 A16 A10 1 -0.20815 0.20805 0.17447 0.16796 -0.16624 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04355 0.06241 -0.07756 -0.03325 2 R2 -0.63368 0.03818 -0.01086 -0.00291 3 R3 0.00281 0.00411 0.00068 0.01035 4 R4 0.00247 -0.00302 0.00147 0.01442 5 R5 -0.02652 -0.05979 -0.00017 0.01570 6 R6 0.00083 0.00125 0.00116 0.02043 7 R7 0.65496 0.47377 0.00322 0.02346 8 R8 -0.00085 0.00237 -0.00288 0.02456 9 R9 0.00003 -0.00282 0.00087 0.02638 10 R10 -0.04251 0.04734 -0.00229 0.02770 11 R11 -0.00017 -0.00269 -0.00026 0.02975 12 R12 -0.00074 0.00345 0.00836 0.03118 13 R13 0.02252 -0.07814 0.00659 0.03490 14 R14 0.00076 0.00202 -0.00433 0.04717 15 R15 0.00262 -0.00462 -0.01522 0.05156 16 R16 0.00282 -0.00021 0.01134 0.08670 17 A1 0.08800 0.20805 0.00378 0.09132 18 A2 0.01034 -0.06586 -0.00816 0.09889 19 A3 -0.00150 0.04815 -0.01257 0.10422 20 A4 -0.02988 -0.06826 -0.00348 0.10855 21 A5 0.00805 -0.03958 0.00582 0.11070 22 A6 -0.01715 0.00778 0.00025 0.12017 23 A7 -0.03429 0.02863 -0.00106 0.13480 24 A8 0.02194 -0.02677 0.00157 0.13964 25 A9 0.01396 0.00141 0.00644 0.15207 26 A10 -0.07536 -0.16624 -0.00265 0.15436 27 A11 -0.00868 -0.00384 0.02091 0.17959 28 A12 0.00335 0.05234 0.00924 0.22178 29 A13 0.03128 0.01745 -0.00382 0.34414 30 A14 -0.00931 -0.09477 -0.00003 0.34437 31 A15 0.01515 0.01635 0.00010 0.34437 32 A16 -0.07491 0.16796 0.00000 0.34437 33 A17 0.00117 -0.03717 0.00002 0.34441 34 A18 0.02751 -0.05558 -0.00001 0.34441 35 A19 0.00185 0.04714 0.00005 0.34442 36 A20 -0.01324 -0.06251 -0.00084 0.34484 37 A21 0.01201 0.01463 -0.00137 0.34595 38 A22 0.01918 0.00994 -0.00072 0.34599 39 A23 -0.01147 -0.02342 0.01490 0.36597 40 A24 -0.00491 0.00273 0.00199 0.36997 41 A25 0.09017 -0.07790 0.01260 0.38773 42 A26 0.01003 -0.12351 -0.01898 0.38892 43 A27 -0.02571 -0.04457 0.000001000.00000 44 A28 -0.00710 0.06646 0.000001000.00000 45 A29 0.00442 0.01698 0.000001000.00000 46 A30 -0.01954 0.02465 0.000001000.00000 47 D1 0.09573 0.12688 0.000001000.00000 48 D2 0.08658 0.11557 0.000001000.00000 49 D3 0.07989 0.13571 0.000001000.00000 50 D4 0.07074 0.12441 0.000001000.00000 51 D5 -0.00036 0.04186 0.000001000.00000 52 D6 -0.00951 0.03055 0.000001000.00000 53 D7 0.03484 0.02046 0.000001000.00000 54 D8 0.05545 -0.12513 0.000001000.00000 55 D9 0.09858 0.01952 0.000001000.00000 56 D10 -0.05418 -0.06255 0.000001000.00000 57 D11 -0.03357 -0.20815 0.000001000.00000 58 D12 0.00956 -0.06349 0.000001000.00000 59 D13 -0.01590 0.01865 0.000001000.00000 60 D14 0.00471 -0.12695 0.000001000.00000 61 D15 0.04784 0.01771 0.000001000.00000 62 D16 0.08039 0.08909 0.000001000.00000 63 D17 0.04911 0.09154 0.000001000.00000 64 D18 -0.00392 -0.24813 0.000001000.00000 65 D19 0.09093 0.09543 0.000001000.00000 66 D20 0.05965 0.09788 0.000001000.00000 67 D21 0.00662 -0.24179 0.000001000.00000 68 D22 -0.00614 0.04642 0.000001000.00000 69 D23 0.04769 0.04808 0.000001000.00000 70 D24 0.09402 -0.02663 0.000001000.00000 71 D25 -0.08159 -0.06816 0.000001000.00000 72 D26 -0.02777 -0.06649 0.000001000.00000 73 D27 0.01856 -0.14120 0.000001000.00000 74 D28 -0.03907 -0.13621 0.000001000.00000 75 D29 0.01476 -0.13455 0.000001000.00000 76 D30 0.06108 -0.20925 0.000001000.00000 77 D31 -0.07471 0.07294 0.000001000.00000 78 D32 -0.08531 0.11891 0.000001000.00000 79 D33 0.01295 0.01154 0.000001000.00000 80 D34 0.00235 0.05752 0.000001000.00000 81 D35 -0.03683 0.07121 0.000001000.00000 82 D36 -0.04743 0.11719 0.000001000.00000 83 D37 -0.07779 0.09530 0.000001000.00000 84 D38 0.00320 -0.16472 0.000001000.00000 85 D39 -0.06951 0.17447 0.000001000.00000 86 D40 -0.06818 0.04575 0.000001000.00000 87 D41 0.01281 -0.21427 0.000001000.00000 88 D42 -0.05990 0.12491 0.000001000.00000 RFO step: Lambda0=6.270148613D-02 Lambda=-2.09810191D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.600 Iteration 1 RMS(Cart)= 0.05827025 RMS(Int)= 0.00526885 Iteration 2 RMS(Cart)= 0.00575830 RMS(Int)= 0.00241934 Iteration 3 RMS(Cart)= 0.00002345 RMS(Int)= 0.00241922 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00241922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54601 -0.02098 0.00000 -0.01052 -0.01098 2.53503 R2 6.24422 -0.00358 0.00000 0.06839 0.06878 6.31300 R3 2.03129 -0.00207 0.00000 -0.00235 -0.00235 2.02894 R4 2.02636 0.00112 0.00000 0.00056 0.00056 2.02691 R5 2.69062 0.01980 0.00000 -0.00407 -0.00480 2.68582 R6 2.03474 -0.00054 0.00000 -0.00081 -0.00081 2.03393 R7 7.27266 -0.03231 0.00000 0.21648 0.21703 7.48969 R8 2.03313 -0.00134 0.00000 -0.00181 -0.00181 2.03132 R9 2.01920 0.00028 0.00000 -0.00268 -0.00268 2.01652 R10 2.56181 -0.01119 0.00000 0.00160 0.00093 2.56274 R11 2.02632 0.00093 0.00000 0.00000 0.00000 2.02632 R12 2.02934 -0.00162 0.00000 -0.00189 -0.00189 2.02745 R13 2.70474 0.02227 0.00000 -0.01294 -0.01357 2.69117 R14 2.03730 -0.00107 0.00000 -0.00142 -0.00142 2.03589 R15 2.02132 0.00064 0.00000 -0.00273 -0.00273 2.01859 R16 2.03084 -0.00067 0.00000 -0.00181 -0.00181 2.02903 A1 0.95234 -0.02562 0.00000 0.03619 0.03653 0.98887 A2 2.11760 0.01548 0.00000 0.04924 0.05091 2.16851 A3 2.12093 -0.00996 0.00000 -0.03030 -0.03053 2.09040 A4 2.25760 0.01146 0.00000 -0.02737 -0.02925 2.22835 A5 1.62283 0.00254 0.00000 -0.02586 -0.02586 1.59697 A6 2.03793 -0.00436 0.00000 -0.01641 -0.01807 2.01986 A7 2.16659 -0.00271 0.00000 0.00743 0.00660 2.17319 A8 2.04511 0.00587 0.00000 0.01580 0.01478 2.05989 A9 2.02745 -0.00274 0.00000 -0.00085 -0.00195 2.02550 A10 0.96905 0.01760 0.00000 -0.04291 -0.04055 0.92849 A11 1.98706 -0.00275 0.00000 0.02511 0.02030 2.00736 A12 2.18696 0.00035 0.00000 0.02997 0.02270 2.20966 A13 2.16596 -0.00657 0.00000 -0.04413 -0.04475 2.12120 A14 1.74141 0.00516 0.00000 -0.05291 -0.05268 1.68873 A15 2.08844 -0.00127 0.00000 -0.01283 -0.02227 2.06617 A16 0.79000 -0.02413 0.00000 0.00884 0.00774 0.79774 A17 1.66354 0.00412 0.00000 -0.00181 -0.00103 1.66251 A18 2.26399 0.01094 0.00000 -0.01745 -0.01758 2.24641 A19 2.11288 -0.00935 0.00000 -0.03058 -0.03120 2.08168 A20 2.10657 0.01555 0.00000 0.04636 0.04776 2.15433 A21 2.06364 -0.00609 0.00000 -0.01564 -0.01647 2.04717 A22 2.20175 0.00054 0.00000 -0.01491 -0.01647 2.18529 A23 2.02780 0.00439 0.00000 0.02154 0.02188 2.04968 A24 2.02093 -0.00391 0.00000 0.00345 0.00383 2.02475 A25 1.06771 0.01061 0.00000 -0.02980 -0.02782 1.03989 A26 1.78617 0.00988 0.00000 -0.03331 -0.03527 1.75091 A27 2.13678 -0.00486 0.00000 -0.09660 -0.09633 2.04045 A28 2.15487 -0.00054 0.00000 0.03350 0.02766 2.18253 A29 2.00811 -0.00274 0.00000 0.04703 0.04205 2.05015 A30 2.06425 -0.00271 0.00000 -0.00752 -0.02081 2.04344 D1 0.99154 -0.00979 0.00000 0.07305 0.07217 1.06371 D2 -1.82276 -0.01091 0.00000 -0.00764 -0.00873 -1.83148 D3 3.06061 -0.01054 0.00000 0.02592 0.02632 3.08693 D4 0.24631 -0.01166 0.00000 -0.05477 -0.05458 0.19173 D5 -0.20935 0.00026 0.00000 0.04880 0.04946 -0.15989 D6 -3.02365 -0.00086 0.00000 -0.03188 -0.03143 -3.05508 D7 2.72110 0.00141 0.00000 -0.01757 -0.01844 2.70266 D8 0.59887 0.00795 0.00000 -0.07537 -0.07351 0.52536 D9 -1.76631 0.00558 0.00000 0.06636 0.06315 -1.70317 D10 0.90609 0.00295 0.00000 -0.12501 -0.12438 0.78171 D11 -1.21614 0.00949 0.00000 -0.18281 -0.17945 -1.39559 D12 2.70186 0.00712 0.00000 -0.04108 -0.04279 2.65906 D13 -1.34094 -0.00167 0.00000 -0.05258 -0.05332 -1.39425 D14 2.82002 0.00487 0.00000 -0.11039 -0.10839 2.71163 D15 0.45483 0.00250 0.00000 0.03134 0.02827 0.48310 D16 -1.28481 -0.01169 0.00000 -0.04471 -0.04393 -1.32874 D17 2.97197 -0.00791 0.00000 0.02970 0.03080 3.00276 D18 0.04990 0.01151 0.00000 -0.18905 -0.18970 -0.13980 D19 1.53248 -0.00911 0.00000 0.03805 0.03834 1.57083 D20 -0.49392 -0.00533 0.00000 0.11246 0.11307 -0.38085 D21 2.86719 0.01408 0.00000 -0.10629 -0.10743 2.75977 D22 2.64237 -0.00152 0.00000 -0.05855 -0.05854 2.58383 D23 -1.37907 -0.00434 0.00000 -0.11060 -0.11066 -1.48973 D24 0.96015 0.00124 0.00000 -0.15415 -0.15314 0.80701 D25 -1.94226 0.00919 0.00000 -0.02343 -0.02514 -1.96741 D26 0.31948 0.00638 0.00000 -0.07547 -0.07727 0.24222 D27 2.65871 0.01196 0.00000 -0.11902 -0.11975 2.53896 D28 0.43671 0.00692 0.00000 -0.14689 -0.14617 0.29055 D29 2.69846 0.00411 0.00000 -0.19893 -0.19829 2.50017 D30 -1.24550 0.00969 0.00000 -0.24248 -0.24077 -1.48627 D31 0.91533 -0.00602 0.00000 0.06681 0.06633 0.98166 D32 -1.94136 -0.00984 0.00000 0.02268 0.02248 -1.91888 D33 -0.19479 0.00141 0.00000 0.01687 0.01735 -0.17743 D34 -3.05148 -0.00241 0.00000 -0.02726 -0.02650 -3.07797 D35 2.96173 -0.00691 0.00000 0.00599 0.00532 2.96705 D36 0.10504 -0.01073 0.00000 -0.03814 -0.03854 0.06651 D37 -1.46438 -0.01377 0.00000 -0.08457 -0.08400 -1.54838 D38 0.03501 0.00724 0.00000 -0.17018 -0.17139 -0.13638 D39 2.81633 -0.01192 0.00000 0.05469 0.05732 2.87365 D40 1.39329 -0.00879 0.00000 -0.03800 -0.03807 1.35523 D41 2.89268 0.01222 0.00000 -0.12361 -0.12545 2.76723 D42 -0.60919 -0.00694 0.00000 0.10126 0.10326 -0.50593 Item Value Threshold Converged? Maximum Force 0.032313 0.000450 NO RMS Force 0.009699 0.000300 NO Maximum Displacement 0.228050 0.001800 NO RMS Displacement 0.060727 0.001200 NO Predicted change in Energy= 2.191142D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.730176 -0.432677 0.091064 2 6 0 -1.194638 0.381653 -0.830690 3 6 0 -0.319201 -0.041018 -1.867506 4 6 0 0.591955 0.442656 1.959266 5 6 0 1.022303 -0.392815 0.981558 6 6 0 1.560079 0.017860 -0.271524 7 1 0 -2.352474 -0.101915 0.901066 8 1 0 -1.246582 1.442943 -0.659207 9 1 0 0.749100 -1.431936 1.060678 10 1 0 1.576977 1.023271 -0.631940 11 1 0 2.090603 -0.716821 -0.847416 12 1 0 -1.624445 -1.495153 -0.011062 13 1 0 -0.086341 0.710254 -2.600200 14 1 0 0.114791 -1.009540 -1.978466 15 1 0 0.796474 1.492235 1.879627 16 1 0 0.051577 0.111004 2.824753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341478 0.000000 3 C 2.445453 1.421277 0.000000 4 C 3.106233 3.313531 3.963373 0.000000 5 C 2.893218 2.966289 3.168684 1.356143 0.000000 6 C 3.340693 2.834339 2.466235 2.468631 1.424104 7 H 1.073668 2.138551 3.435535 3.175848 3.388248 8 H 2.077190 1.076309 2.126537 3.352193 3.348127 9 H 2.843498 3.262590 3.413236 2.084766 1.077345 10 H 3.685076 2.851846 2.500965 2.832266 2.217282 11 H 3.944596 3.464063 2.702675 3.386412 2.142753 12 H 1.072597 2.092588 2.695283 3.542559 3.034092 13 H 3.354309 2.113638 1.074930 4.617404 3.908305 14 H 2.831895 2.228769 1.067096 4.224014 3.156845 15 H 3.645299 3.541713 4.199595 1.072281 2.100224 16 H 3.308065 3.871507 4.709340 1.072879 2.143248 6 7 8 9 10 6 C 0.000000 7 H 4.086244 0.000000 8 H 3.171515 2.458463 0.000000 9 H 2.129403 3.378490 3.899446 0.000000 10 H 1.068193 4.365403 2.854708 3.094896 0.000000 11 H 1.073714 4.814170 3.979548 2.439640 1.827063 12 H 3.535285 1.817448 3.032372 2.605060 4.120322 13 H 2.934764 4.248982 2.377066 4.323074 2.595892 14 H 2.461312 3.899088 3.099750 3.133236 2.843139 15 H 2.717412 3.662618 3.259170 3.037054 2.671532 16 H 3.445459 3.086320 3.949336 2.445233 3.886876 11 12 13 14 15 11 H 0.000000 12 H 3.886755 0.000000 13 H 3.138134 3.732723 0.000000 14 H 2.295385 2.670476 1.839754 0.000000 15 H 3.740516 4.284861 4.632462 4.648489 0.000000 16 H 4.281091 3.664783 5.459692 4.932599 1.831921 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 -0.944643 -1.458518 -0.373856 2 6 0 -1.355959 -0.474945 0.440372 3 6 0 -1.708131 0.832852 0.009481 4 6 0 1.953140 -0.637413 0.385963 5 6 0 1.376533 0.267162 -0.443730 6 6 0 0.682327 1.438448 -0.026312 7 1 0 -0.633788 -2.430024 -0.038731 8 1 0 -1.208596 -0.600134 1.499170 9 1 0 1.245657 -0.017475 -1.474519 10 1 0 0.434452 1.677000 0.984968 11 1 0 0.494549 2.193093 -0.766659 12 1 0 -1.004409 -1.329776 -1.437020 13 1 0 -2.143095 1.459267 0.767034 14 1 0 -1.581570 1.235524 -0.970587 15 1 0 2.044174 -0.408249 1.429506 16 1 0 2.333032 -1.584744 0.055332 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6399400 2.7505250 1.9982233 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0155201722 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-ts-QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.002578 -0.002267 0.000602 Ang= 0.40 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723868. 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) = -231.549884954 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0027 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 -0.008301456 0.003311815 -0.004464548 2 6 -0.007095690 -0.016683536 0.010901343 3 6 0.043857610 0.020418664 0.044418188 4 6 0.003898663 -0.012025569 -0.024772453 5 6 -0.014523229 0.017427956 0.006963478 6 6 -0.029203112 -0.008468845 -0.033528573 7 1 0.002602244 0.003662360 -0.002113490 8 1 -0.008358182 0.000714895 -0.007745627 9 1 0.009265000 -0.001336633 0.003279951 10 1 0.015886648 0.006008011 0.014414038 11 1 0.005260202 0.004764196 0.000768948 12 1 -0.000439012 -0.002095773 0.001150508 13 1 0.006847544 -0.005686959 -0.002529028 14 1 -0.021929221 -0.009771199 -0.008525358 15 1 -0.001645785 0.002232506 0.002177377 16 1 0.003877776 -0.002471885 -0.000394756 ------------------------------------------------------------------- Cartesian Forces: Max 0.044418188 RMS 0.014303992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027321676 RMS 0.006993596 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 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03329 0.00637 0.01087 0.01413 0.01551 Eigenvalues --- 0.02144 0.02264 0.02519 0.02748 0.03002 Eigenvalues --- 0.03066 0.03164 0.03550 0.04513 0.05957 Eigenvalues --- 0.08213 0.09082 0.09728 0.10474 0.10555 Eigenvalues --- 0.11261 0.12247 0.13588 0.13925 0.15497 Eigenvalues --- 0.15585 0.17937 0.22085 0.34410 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34441 0.34442 Eigenvalues --- 0.34523 0.34596 0.34603 0.36775 0.36973 Eigenvalues --- 0.38816 0.389171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D18 D21 D41 A1 1 0.46105 -0.25802 -0.24578 -0.21289 0.21196 D30 D11 D39 A16 D38 1 -0.20710 -0.19356 0.18327 0.16919 -0.16918 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04229 0.06456 -0.06143 -0.03329 2 R2 -0.63341 0.03869 -0.00344 0.00637 3 R3 0.00299 0.00342 0.00129 0.01087 4 R4 0.00258 -0.00208 0.00199 0.01413 5 R5 -0.02813 -0.06041 0.00013 0.01551 6 R6 0.00094 0.00135 0.00375 0.02144 7 R7 0.64837 0.46105 -0.00458 0.02264 8 R8 -0.00070 0.00223 0.00089 0.02519 9 R9 0.00025 -0.00235 -0.00230 0.02748 10 R10 -0.04193 0.04542 0.00286 0.03002 11 R11 -0.00006 -0.00186 0.00361 0.03066 12 R12 -0.00057 0.00294 0.00348 0.03164 13 R13 0.02402 -0.07789 -0.00157 0.03550 14 R14 0.00088 0.00180 -0.00329 0.04513 15 R15 0.00284 -0.00412 -0.00400 0.05957 16 R16 0.00299 -0.00076 0.00687 0.08213 17 A1 0.08893 0.21196 0.00101 0.09082 18 A2 0.01288 -0.06181 0.00548 0.09728 19 A3 -0.00136 0.04851 0.00499 0.10474 20 A4 -0.03384 -0.06753 -0.00010 0.10555 21 A5 0.01154 -0.04148 0.00474 0.11261 22 A6 -0.01849 0.00434 -0.00019 0.12247 23 A7 -0.03546 0.02977 -0.00053 0.13588 24 A8 0.01931 -0.02748 0.00197 0.13925 25 A9 0.01705 0.00110 0.00426 0.15497 26 A10 -0.07552 -0.15853 0.00022 0.15585 27 A11 -0.01220 -0.02169 0.01150 0.17937 28 A12 -0.00409 0.02665 0.00495 0.22085 29 A13 0.03680 0.01365 -0.00275 0.34410 30 A14 -0.00342 -0.08691 -0.00004 0.34437 31 A15 0.01625 -0.00525 0.00003 0.34437 32 A16 -0.07734 0.16919 0.00055 0.34438 33 A17 -0.00099 -0.03363 0.00006 0.34441 34 A18 0.03303 -0.05851 -0.00005 0.34441 35 A19 0.00467 0.04498 0.00017 0.34442 36 A20 -0.01811 -0.05701 0.00250 0.34523 37 A21 0.01355 0.01186 -0.00048 0.34596 38 A22 0.01802 0.01173 0.00052 0.34603 39 A23 -0.00977 -0.02413 0.00070 0.36775 40 A24 -0.00592 0.00432 0.00229 0.36973 41 A25 0.09425 -0.07027 0.00585 0.38816 42 A26 0.00823 -0.12691 0.00709 0.38917 43 A27 -0.02905 -0.04908 0.000001000.00000 44 A28 -0.00132 0.04646 0.000001000.00000 45 A29 0.01059 -0.00336 0.000001000.00000 46 A30 -0.01806 -0.00501 0.000001000.00000 47 D1 0.09317 0.12008 0.000001000.00000 48 D2 0.08587 0.10380 0.000001000.00000 49 D3 0.08376 0.15145 0.000001000.00000 50 D4 0.07647 0.13517 0.000001000.00000 51 D5 -0.00026 0.04548 0.000001000.00000 52 D6 -0.00755 0.02920 0.000001000.00000 53 D7 0.03560 0.01802 0.000001000.00000 54 D8 0.05950 -0.12425 0.000001000.00000 55 D9 0.09430 0.01195 0.000001000.00000 56 D10 -0.04744 -0.05129 0.000001000.00000 57 D11 -0.02354 -0.19356 0.000001000.00000 58 D12 0.01126 -0.05736 0.000001000.00000 59 D13 -0.01374 0.02062 0.000001000.00000 60 D14 0.01016 -0.12165 0.000001000.00000 61 D15 0.04496 0.01455 0.000001000.00000 62 D16 0.08740 0.09062 0.000001000.00000 63 D17 0.04861 0.09211 0.000001000.00000 64 D18 0.00308 -0.25802 0.000001000.00000 65 D19 0.09504 0.10286 0.000001000.00000 66 D20 0.05625 0.10435 0.000001000.00000 67 D21 0.01072 -0.24578 0.000001000.00000 68 D22 0.00037 0.05140 0.000001000.00000 69 D23 0.05581 0.05533 0.000001000.00000 70 D24 0.10295 -0.01413 0.000001000.00000 71 D25 -0.07804 -0.06604 0.000001000.00000 72 D26 -0.02260 -0.06211 0.000001000.00000 73 D27 0.02454 -0.13157 0.000001000.00000 74 D28 -0.03505 -0.14157 0.000001000.00000 75 D29 0.02039 -0.13764 0.000001000.00000 76 D30 0.06752 -0.20710 0.000001000.00000 77 D31 -0.07607 0.07878 0.000001000.00000 78 D32 -0.08676 0.11947 0.000001000.00000 79 D33 0.01203 0.02064 0.000001000.00000 80 D34 0.00134 0.06133 0.000001000.00000 81 D35 -0.03747 0.08887 0.000001000.00000 82 D36 -0.04817 0.12956 0.000001000.00000 83 D37 -0.08021 0.09931 0.000001000.00000 84 D38 0.00816 -0.16918 0.000001000.00000 85 D39 -0.07462 0.18327 0.000001000.00000 86 D40 -0.07019 0.05561 0.000001000.00000 87 D41 0.01819 -0.21289 0.000001000.00000 88 D42 -0.06460 0.13957 0.000001000.00000 RFO step: Lambda0=4.699799437D-02 Lambda=-6.49540851D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.636 Iteration 1 RMS(Cart)= 0.06395107 RMS(Int)= 0.00334383 Iteration 2 RMS(Cart)= 0.00405506 RMS(Int)= 0.00186419 Iteration 3 RMS(Cart)= 0.00000875 RMS(Int)= 0.00186418 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00186418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53503 -0.00990 0.00000 0.01822 0.01826 2.55329 R2 6.31300 0.00065 0.00000 0.12577 0.12589 6.43888 R3 2.02894 -0.00197 0.00000 -0.00323 -0.00323 2.02571 R4 2.02691 0.00192 0.00000 0.00412 0.00412 2.03104 R5 2.68582 0.00699 0.00000 -0.02567 -0.02590 2.65992 R6 2.03393 -0.00013 0.00000 0.00043 0.00043 2.03436 R7 7.48969 -0.02732 0.00000 0.20950 0.20960 7.69929 R8 2.03132 -0.00077 0.00000 -0.00073 -0.00073 2.03059 R9 2.01652 0.00084 0.00000 0.00029 0.00029 2.01681 R10 2.56274 -0.00963 0.00000 0.00240 0.00212 2.56485 R11 2.02632 0.00171 0.00000 0.00345 0.00345 2.02977 R12 2.02745 -0.00151 0.00000 -0.00242 -0.00242 2.02503 R13 2.69117 0.00883 0.00000 -0.03221 -0.03230 2.65887 R14 2.03589 -0.00082 0.00000 -0.00114 -0.00114 2.03475 R15 2.01859 0.00104 0.00000 -0.00002 -0.00002 2.01857 R16 2.02903 -0.00107 0.00000 -0.00358 -0.00358 2.02544 A1 0.98887 -0.01729 0.00000 0.06464 0.06510 1.05397 A2 2.16851 0.00770 0.00000 -0.00497 -0.00545 2.16306 A3 2.09040 -0.00505 0.00000 0.01264 0.01300 2.10339 A4 2.22835 0.00893 0.00000 -0.00069 -0.00077 2.22758 A5 1.59697 0.00174 0.00000 -0.03196 -0.03293 1.56404 A6 2.01986 -0.00206 0.00000 -0.00979 -0.00995 2.00992 A7 2.17319 -0.00144 0.00000 0.01704 0.01648 2.18967 A8 2.05989 0.00332 0.00000 0.00185 0.00118 2.06107 A9 2.02550 -0.00174 0.00000 -0.00477 -0.00564 2.01985 A10 0.92849 0.01379 0.00000 -0.04301 -0.04155 0.88694 A11 2.00736 -0.00109 0.00000 -0.00227 -0.00633 2.00103 A12 2.20966 0.00128 0.00000 0.02504 0.01770 2.22735 A13 2.12120 -0.00439 0.00000 -0.03463 -0.03603 2.08518 A14 1.68873 0.00381 0.00000 -0.05321 -0.05108 1.63766 A15 2.06617 -0.00017 0.00000 -0.02295 -0.03013 2.03604 A16 0.79774 -0.01538 0.00000 0.04892 0.04869 0.84642 A17 1.66251 0.00258 0.00000 -0.01186 -0.01190 1.65061 A18 2.24641 0.00821 0.00000 -0.00409 -0.00447 2.24194 A19 2.08168 -0.00467 0.00000 0.00698 0.00650 2.08818 A20 2.15433 0.00837 0.00000 0.00300 0.00341 2.15774 A21 2.04717 -0.00369 0.00000 -0.01004 -0.01027 2.03690 A22 2.18529 0.00136 0.00000 0.00610 0.00563 2.19092 A23 2.04968 0.00180 0.00000 -0.00064 -0.00050 2.04918 A24 2.02475 -0.00247 0.00000 -0.00057 -0.00052 2.02423 A25 1.03989 0.00759 0.00000 -0.02753 -0.02594 1.01394 A26 1.75091 0.00847 0.00000 -0.04638 -0.04655 1.70436 A27 2.04045 -0.00266 0.00000 -0.07630 -0.07686 1.96359 A28 2.18253 -0.00005 0.00000 0.03110 0.02588 2.20841 A29 2.05015 -0.00127 0.00000 0.01424 0.00926 2.05941 A30 2.04344 -0.00064 0.00000 -0.02153 -0.03115 2.01229 D1 1.06371 -0.00813 0.00000 0.05700 0.05632 1.12003 D2 -1.83148 -0.00860 0.00000 -0.01171 -0.01249 -1.84398 D3 3.08693 -0.00739 0.00000 0.08637 0.08648 -3.10978 D4 0.19173 -0.00786 0.00000 0.01766 0.01766 0.20940 D5 -0.15989 -0.00063 0.00000 0.06060 0.06031 -0.09957 D6 -3.05508 -0.00109 0.00000 -0.00810 -0.00850 -3.06358 D7 2.70266 -0.00052 0.00000 -0.01520 -0.01503 2.68764 D8 0.52536 0.00593 0.00000 -0.08411 -0.08220 0.44316 D9 -1.70317 0.00178 0.00000 0.02723 0.02594 -1.67722 D10 0.78171 0.00303 0.00000 -0.04648 -0.04667 0.73504 D11 -1.39559 0.00948 0.00000 -0.11540 -0.11384 -1.50944 D12 2.65906 0.00533 0.00000 -0.00405 -0.00570 2.65336 D13 -1.39425 -0.00083 0.00000 -0.00195 -0.00203 -1.39628 D14 2.71163 0.00562 0.00000 -0.07086 -0.06920 2.64243 D15 0.48310 0.00147 0.00000 0.04048 0.03894 0.52205 D16 -1.32874 -0.00757 0.00000 -0.00691 -0.00680 -1.33554 D17 3.00276 -0.00550 0.00000 0.04424 0.04379 3.04655 D18 -0.13980 0.01254 0.00000 -0.17050 -0.17095 -0.31075 D19 1.57083 -0.00647 0.00000 0.06134 0.06135 1.63218 D20 -0.38085 -0.00439 0.00000 0.11249 0.11194 -0.26891 D21 2.75977 0.01364 0.00000 -0.10224 -0.10280 2.65697 D22 2.58383 -0.00234 0.00000 -0.01461 -0.01410 2.56972 D23 -1.48973 -0.00304 0.00000 -0.02021 -0.01968 -1.50942 D24 0.80701 0.00114 0.00000 -0.05267 -0.05214 0.75488 D25 -1.96741 0.00597 0.00000 -0.01637 -0.01716 -1.98457 D26 0.24222 0.00527 0.00000 -0.02198 -0.02274 0.21948 D27 2.53896 0.00946 0.00000 -0.05443 -0.05519 2.48377 D28 0.29055 0.00625 0.00000 -0.11738 -0.11677 0.17378 D29 2.50017 0.00555 0.00000 -0.12299 -0.12235 2.37782 D30 -1.48627 0.00974 0.00000 -0.15544 -0.15480 -1.64107 D31 0.98166 -0.00500 0.00000 0.05954 0.05916 1.04082 D32 -1.91888 -0.00819 0.00000 0.03496 0.03463 -1.88425 D33 -0.17743 0.00035 0.00000 0.03855 0.03840 -0.13904 D34 -3.07797 -0.00285 0.00000 0.01398 0.01387 -3.06411 D35 2.96705 -0.00426 0.00000 0.06565 0.06566 3.03271 D36 0.06651 -0.00745 0.00000 0.04108 0.04113 0.10764 D37 -1.54838 -0.00985 0.00000 -0.01757 -0.01748 -1.56586 D38 -0.13638 0.00826 0.00000 -0.12716 -0.12792 -0.26430 D39 2.87365 -0.00998 0.00000 0.09186 0.09223 2.96588 D40 1.35523 -0.00617 0.00000 0.00667 0.00673 1.36195 D41 2.76723 0.01193 0.00000 -0.10292 -0.10372 2.66351 D42 -0.50593 -0.00630 0.00000 0.11609 0.11643 -0.38949 Item Value Threshold Converged? Maximum Force 0.027322 0.000450 NO RMS Force 0.006994 0.000300 NO Maximum Displacement 0.207984 0.001800 NO RMS Displacement 0.065844 0.001200 NO Predicted change in Energy= 2.297502D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.716176 -0.445545 0.087541 2 6 0 -1.222546 0.381955 -0.859642 3 6 0 -0.416744 -0.008548 -1.945664 4 6 0 0.594599 0.456965 1.973559 5 6 0 1.048706 -0.398868 1.023034 6 6 0 1.653679 -0.025916 -0.191297 7 1 0 -2.351432 -0.125667 0.889552 8 1 0 -1.313724 1.443148 -0.703155 9 1 0 0.760188 -1.432726 1.108287 10 1 0 1.639763 0.944803 -0.636856 11 1 0 2.115364 -0.793452 -0.779966 12 1 0 -1.583132 -1.508961 0.006328 13 1 0 -0.196402 0.776629 -2.645371 14 1 0 0.135028 -0.915598 -2.054436 15 1 0 0.800457 1.507409 1.884701 16 1 0 0.052370 0.144372 2.843384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351141 0.000000 3 C 2.452226 1.407571 0.000000 4 C 3.116291 3.366700 4.074289 0.000000 5 C 2.919229 3.051678 3.333626 1.357262 0.000000 6 C 3.407311 2.980892 2.713809 2.457931 1.407013 7 H 1.071958 2.142835 3.434412 3.192747 3.413707 8 H 2.086703 1.076537 2.110882 3.432062 3.457430 9 H 2.854615 3.331223 3.569324 2.084957 1.076741 10 H 3.704071 2.925619 2.617457 2.853877 2.215859 11 H 3.943895 3.539714 2.895945 3.384992 2.131728 12 H 1.074779 2.110803 2.724330 3.532333 3.031925 13 H 3.357415 2.097039 1.074543 4.697061 4.048368 14 H 2.869839 2.225800 1.067251 4.280172 3.251559 15 H 3.657493 3.590349 4.295509 1.074107 2.106653 16 H 3.327225 3.923552 4.814399 1.071598 2.145104 6 7 8 9 10 6 C 0.000000 7 H 4.149591 0.000000 8 H 3.350467 2.464697 0.000000 9 H 2.113376 3.382075 3.981593 0.000000 10 H 1.068181 4.405163 2.995968 3.077631 0.000000 11 H 1.071819 4.815132 4.094743 2.410534 1.807818 12 H 3.565869 1.812147 3.048097 2.590613 4.101425 13 H 3.176375 4.237213 2.337704 4.459401 2.726521 14 H 2.563030 3.933642 3.080345 3.265128 2.781160 15 H 2.718242 3.686687 3.342288 3.041189 2.716469 16 H 3.435474 3.109445 4.016338 2.449246 3.908014 11 12 13 14 15 11 H 0.000000 12 H 3.848257 0.000000 13 H 3.359933 3.765428 0.000000 14 H 2.358161 2.747890 1.822823 0.000000 15 H 3.758110 4.278816 4.695670 4.672318 0.000000 16 H 4.273655 3.668415 5.530648 5.011887 1.826630 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 -0.967122 -1.420263 -0.414436 2 6 0 -1.415060 -0.454737 0.417846 3 6 0 -1.813202 0.838213 0.029239 4 6 0 1.943513 -0.688433 0.424549 5 6 0 1.434501 0.239250 -0.425436 6 6 0 0.829359 1.451407 -0.045744 7 1 0 -0.696434 -2.407168 -0.095313 8 1 0 -1.322032 -0.616185 1.478135 9 1 0 1.309289 -0.048087 -1.455548 10 1 0 0.483761 1.710975 0.931085 11 1 0 0.616924 2.169532 -0.812531 12 1 0 -0.974832 -1.270187 -1.478658 13 1 0 -2.226649 1.436549 0.820251 14 1 0 -1.589846 1.341384 -0.885067 15 1 0 2.016838 -0.465169 1.472634 16 1 0 2.311043 -1.644264 0.108905 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6268591 2.5778754 1.9091476 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 215.5495061782 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-ts-QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 -0.004369 0.006897 0.011113 Ang= -1.58 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723739. 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) = -231.527006014 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0026 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 -0.003637706 0.001389809 0.002937784 2 6 -0.003002620 -0.016153621 0.003292062 3 6 0.036301087 0.025889229 0.037210794 4 6 -0.004757368 -0.004194288 -0.019089131 5 6 -0.006518124 0.012313095 -0.004930671 6 6 -0.023904124 -0.010810412 -0.023918765 7 1 0.001866903 0.004630623 -0.001216682 8 1 -0.010403406 -0.000187374 -0.006494443 9 1 0.010590437 -0.002404055 0.005477193 10 1 0.013044037 0.008671068 0.014978089 11 1 0.004255817 0.001140537 0.000246424 12 1 0.000134292 0.000270221 -0.000534542 13 1 0.005328959 -0.004126749 -0.003668141 14 1 -0.020684613 -0.013605250 -0.005302791 15 1 -0.000588359 0.000444742 0.001667395 16 1 0.001974789 -0.003267575 -0.000654576 ------------------------------------------------------------------- Cartesian Forces: Max 0.037210794 RMS 0.012156330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023082610 RMS 0.004954616 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 --- -0.03707 0.00744 0.01123 0.01388 0.01540 Eigenvalues --- 0.02102 0.02346 0.02549 0.02793 0.03087 Eigenvalues --- 0.03229 0.03348 0.03678 0.04371 0.06314 Eigenvalues --- 0.07791 0.09202 0.09613 0.10346 0.10690 Eigenvalues --- 0.11463 0.12303 0.13762 0.13896 0.15637 Eigenvalues --- 0.15760 0.18265 0.21963 0.34417 0.34437 Eigenvalues --- 0.34438 0.34439 0.34441 0.34442 0.34446 Eigenvalues --- 0.34535 0.34596 0.34606 0.36940 0.37222 Eigenvalues --- 0.38859 0.389671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D18 A1 D39 D21 1 0.41761 -0.24308 0.23264 0.21983 -0.21935 D30 A16 D41 D11 D42 1 -0.20869 0.18880 -0.18837 -0.18524 0.18502 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04213 0.06387 -0.04329 -0.03707 2 R2 -0.63842 0.03858 0.00057 0.00744 3 R3 0.00316 0.00435 0.00165 0.01123 4 R4 0.00250 -0.00498 0.00218 0.01388 5 R5 -0.02961 -0.06291 0.00010 0.01540 6 R6 0.00097 0.00106 -0.00589 0.02102 7 R7 0.64260 0.41761 -0.00183 0.02346 8 R8 -0.00063 0.00561 -0.00039 0.02549 9 R9 0.00031 0.00283 -0.00384 0.02793 10 R10 -0.04241 0.05505 -0.00369 0.03087 11 R11 -0.00012 -0.00296 0.00213 0.03229 12 R12 -0.00044 0.00336 -0.00064 0.03348 13 R13 0.02735 -0.08653 -0.00237 0.03678 14 R14 0.00095 0.00298 -0.00494 0.04371 15 R15 0.00291 0.00094 0.00426 0.06314 16 R16 0.00317 0.00476 0.00597 0.07791 17 A1 0.08875 0.23264 -0.00151 0.09202 18 A2 0.01227 -0.05997 0.00592 0.09613 19 A3 -0.00176 0.03985 0.00089 0.10346 20 A4 -0.03392 -0.04762 0.00256 0.10690 21 A5 0.01083 -0.06789 0.00270 0.11463 22 A6 -0.01937 0.00639 -0.00201 0.12303 23 A7 -0.03385 0.03765 0.00039 0.13762 24 A8 0.01669 -0.03712 -0.00307 0.13896 25 A9 0.01760 0.00352 -0.00003 0.15637 26 A10 -0.07629 -0.15888 0.00076 0.15760 27 A11 -0.01325 -0.03203 -0.00459 0.18265 28 A12 -0.01157 -0.00332 0.00073 0.21963 29 A13 0.03790 0.02204 0.00012 0.34417 30 A14 0.00548 -0.07480 -0.00009 0.34437 31 A15 0.01799 -0.02407 0.00060 0.34438 32 A16 -0.08270 0.18880 0.00025 0.34439 33 A17 0.00114 -0.04376 0.00001 0.34441 34 A18 0.03464 -0.05230 0.00013 0.34442 35 A19 0.00559 0.04111 -0.00218 0.34446 36 A20 -0.01897 -0.05055 0.00160 0.34535 37 A21 0.01467 0.00727 0.00018 0.34596 38 A22 0.01198 0.01534 0.00038 0.34606 39 A23 -0.00663 -0.02685 -0.00016 0.36940 40 A24 -0.00336 0.00590 -0.00507 0.37222 41 A25 0.09893 -0.07672 -0.00041 0.38859 42 A26 0.00328 -0.12492 0.00112 0.38967 43 A27 -0.02848 -0.05606 0.000001000.00000 44 A28 0.00506 0.02746 0.000001000.00000 45 A29 0.01687 -0.02492 0.000001000.00000 46 A30 -0.01553 -0.02843 0.000001000.00000 47 D1 0.08777 0.10479 0.000001000.00000 48 D2 0.08257 0.07668 0.000001000.00000 49 D3 0.08316 0.17054 0.000001000.00000 50 D4 0.07796 0.14243 0.000001000.00000 51 D5 -0.00326 0.03958 0.000001000.00000 52 D6 -0.00846 0.01147 0.000001000.00000 53 D7 0.03389 0.03610 0.000001000.00000 54 D8 0.06213 -0.10850 0.000001000.00000 55 D9 0.08996 0.01846 0.000001000.00000 56 D10 -0.04580 -0.04064 0.000001000.00000 57 D11 -0.01756 -0.18524 0.000001000.00000 58 D12 0.01028 -0.05828 0.000001000.00000 59 D13 -0.01332 0.03492 0.000001000.00000 60 D14 0.01492 -0.10968 0.000001000.00000 61 D15 0.04275 0.01728 0.000001000.00000 62 D16 0.08856 0.11636 0.000001000.00000 63 D17 0.04542 0.09770 0.000001000.00000 64 D18 0.00885 -0.24308 0.000001000.00000 65 D19 0.09373 0.14009 0.000001000.00000 66 D20 0.05058 0.12143 0.000001000.00000 67 D21 0.01401 -0.21935 0.000001000.00000 68 D22 0.00621 0.07157 0.000001000.00000 69 D23 0.05860 0.07251 0.000001000.00000 70 D24 0.10817 -0.00474 0.000001000.00000 71 D25 -0.07346 -0.05859 0.000001000.00000 72 D26 -0.02107 -0.05765 0.000001000.00000 73 D27 0.02849 -0.13489 0.000001000.00000 74 D28 -0.02995 -0.13239 0.000001000.00000 75 D29 0.02244 -0.13145 0.000001000.00000 76 D30 0.07201 -0.20869 0.000001000.00000 77 D31 -0.07340 0.07976 0.000001000.00000 78 D32 -0.08405 0.11133 0.000001000.00000 79 D33 0.01242 0.01617 0.000001000.00000 80 D34 0.00178 0.04774 0.000001000.00000 81 D35 -0.04049 0.10451 0.000001000.00000 82 D36 -0.05113 0.13609 0.000001000.00000 83 D37 -0.08020 0.13021 0.000001000.00000 84 D38 0.01348 -0.15356 0.000001000.00000 85 D39 -0.07769 0.21983 0.000001000.00000 86 D40 -0.07008 0.09540 0.000001000.00000 87 D41 0.02360 -0.18837 0.000001000.00000 88 D42 -0.06758 0.18502 0.000001000.00000 RFO step: Lambda0=2.855974268D-02 Lambda=-4.99981104D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.837 Iteration 1 RMS(Cart)= 0.10927314 RMS(Int)= 0.00587002 Iteration 2 RMS(Cart)= 0.00744096 RMS(Int)= 0.00270509 Iteration 3 RMS(Cart)= 0.00002992 RMS(Int)= 0.00270498 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00270498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55329 -0.00587 0.00000 0.02810 0.02805 2.58134 R2 6.43888 0.00016 0.00000 0.07058 0.07179 6.51067 R3 2.02571 -0.00063 0.00000 0.00075 0.00075 2.02645 R4 2.03104 -0.00021 0.00000 -0.00164 -0.00164 2.02940 R5 2.65992 0.00212 0.00000 -0.02857 -0.02828 2.63165 R6 2.03436 -0.00025 0.00000 0.00059 0.00059 2.03495 R7 7.69929 -0.02308 0.00000 0.13602 0.13477 7.83406 R8 2.03059 0.00047 0.00000 0.00482 0.00482 2.03541 R9 2.01681 0.00141 0.00000 0.00719 0.00719 2.02401 R10 2.56485 -0.00214 0.00000 0.02749 0.02798 2.59283 R11 2.02977 0.00018 0.00000 0.00037 0.00037 2.03014 R12 2.02503 -0.00058 0.00000 0.00040 0.00040 2.02542 R13 2.65887 0.00097 0.00000 -0.04334 -0.04334 2.61553 R14 2.03475 -0.00010 0.00000 0.00169 0.00169 2.03644 R15 2.01857 0.00146 0.00000 0.00645 0.00645 2.02502 R16 2.02544 0.00088 0.00000 0.00552 0.00552 2.03096 A1 1.05397 -0.00935 0.00000 0.11556 0.11730 1.17128 A2 2.16306 0.00450 0.00000 -0.02365 -0.02821 2.13485 A3 2.10339 -0.00440 0.00000 0.01759 0.01874 2.12214 A4 2.22758 0.00552 0.00000 0.02756 0.02832 2.25590 A5 1.56404 -0.00046 0.00000 -0.06723 -0.06903 1.49501 A6 2.00992 0.00028 0.00000 -0.00237 -0.00176 2.00816 A7 2.18967 -0.00023 0.00000 0.03383 0.03283 2.22250 A8 2.06107 0.00032 0.00000 -0.02095 -0.02186 2.03921 A9 2.01985 0.00003 0.00000 -0.00095 -0.00193 2.01792 A10 0.88694 0.00753 0.00000 -0.07022 -0.06863 0.81831 A11 2.00103 0.00215 0.00000 -0.02785 -0.02967 1.97136 A12 2.22735 0.00012 0.00000 0.01807 0.00640 2.23376 A13 2.08518 -0.00027 0.00000 0.00752 0.00388 2.08906 A14 1.63766 0.00274 0.00000 -0.05781 -0.05074 1.58692 A15 2.03604 0.00040 0.00000 -0.02800 -0.03288 2.00317 A16 0.84642 -0.00765 0.00000 0.10817 0.10893 0.95535 A17 1.65061 0.00127 0.00000 -0.03656 -0.03855 1.61206 A18 2.24194 0.00409 0.00000 0.00026 0.00058 2.24252 A19 2.08818 -0.00301 0.00000 0.01763 0.01689 2.10507 A20 2.15774 0.00449 0.00000 -0.00804 -0.00866 2.14908 A21 2.03690 -0.00143 0.00000 -0.01121 -0.01167 2.02523 A22 2.19092 0.00026 0.00000 0.01593 0.01641 2.20733 A23 2.04918 0.00070 0.00000 -0.01297 -0.01285 2.03633 A24 2.02423 -0.00039 0.00000 -0.00005 -0.00073 2.02350 A25 1.01394 0.00249 0.00000 -0.04870 -0.04637 0.96758 A26 1.70436 0.00620 0.00000 -0.06987 -0.06700 1.63736 A27 1.96359 0.00068 0.00000 -0.06754 -0.07061 1.89297 A28 2.20841 -0.00075 0.00000 0.02689 0.01787 2.22627 A29 2.05941 0.00050 0.00000 -0.01491 -0.02242 2.03700 A30 2.01229 0.00122 0.00000 -0.03076 -0.04169 1.97060 D1 1.12003 -0.00589 0.00000 0.02989 0.02944 1.14947 D2 -1.84398 -0.00672 0.00000 -0.05306 -0.05323 -1.89720 D3 -3.10978 -0.00467 0.00000 0.12426 0.12401 -2.98577 D4 0.20940 -0.00550 0.00000 0.04130 0.04135 0.25075 D5 -0.09957 -0.00104 0.00000 0.04333 0.04238 -0.05720 D6 -3.06358 -0.00187 0.00000 -0.03963 -0.04028 -3.10386 D7 2.68764 0.00042 0.00000 0.04312 0.04580 2.73344 D8 0.44316 0.00642 0.00000 -0.05373 -0.05018 0.39298 D9 -1.67722 0.00121 0.00000 0.04937 0.05102 -1.62620 D10 0.73504 0.00190 0.00000 0.01255 0.01128 0.74631 D11 -1.50944 0.00789 0.00000 -0.08431 -0.08470 -1.59414 D12 2.65336 0.00268 0.00000 0.01880 0.01650 2.66986 D13 -1.39628 -0.00070 0.00000 0.06353 0.06372 -1.33256 D14 2.64243 0.00529 0.00000 -0.03332 -0.03226 2.61017 D15 0.52205 0.00008 0.00000 0.06978 0.06894 0.59099 D16 -1.33554 -0.00341 0.00000 0.08160 0.08143 -1.25412 D17 3.04655 -0.00310 0.00000 0.06660 0.06431 3.11086 D18 -0.31075 0.01214 0.00000 -0.15211 -0.15228 -0.46303 D19 1.63218 -0.00258 0.00000 0.16090 0.16137 1.79355 D20 -0.26891 -0.00226 0.00000 0.14590 0.14425 -0.12466 D21 2.65697 0.01297 0.00000 -0.07281 -0.07234 2.58463 D22 2.56972 -0.00157 0.00000 0.06203 0.06445 2.63417 D23 -1.50942 -0.00303 0.00000 0.06595 0.06844 -1.44098 D24 0.75488 -0.00064 0.00000 0.00928 0.01107 0.76595 D25 -1.98457 0.00488 0.00000 -0.01255 -0.01255 -1.99711 D26 0.21948 0.00342 0.00000 -0.00863 -0.00855 0.21093 D27 2.48377 0.00581 0.00000 -0.06530 -0.06592 2.41785 D28 0.17378 0.00723 0.00000 -0.08555 -0.08614 0.08763 D29 2.37782 0.00578 0.00000 -0.08163 -0.08215 2.29567 D30 -1.64107 0.00817 0.00000 -0.13830 -0.13952 -1.78058 D31 1.04082 -0.00201 0.00000 0.04154 0.03897 1.07980 D32 -1.88425 -0.00521 0.00000 0.02531 0.02266 -1.86158 D33 -0.13904 -0.00020 0.00000 0.01708 0.01592 -0.12312 D34 -3.06411 -0.00341 0.00000 0.00085 -0.00039 -3.06450 D35 3.03271 -0.00193 0.00000 0.08326 0.08317 3.11587 D36 0.10764 -0.00514 0.00000 0.06703 0.06686 0.17449 D37 -1.56586 -0.00405 0.00000 0.10282 0.10100 -1.46486 D38 -0.26430 0.00827 0.00000 -0.07116 -0.07179 -0.33610 D39 2.96588 -0.00569 0.00000 0.20022 0.19777 -3.11954 D40 1.36195 -0.00076 0.00000 0.11738 0.11585 1.47780 D41 2.66351 0.01156 0.00000 -0.05659 -0.05694 2.60657 D42 -0.38949 -0.00241 0.00000 0.21478 0.21262 -0.17688 Item Value Threshold Converged? Maximum Force 0.023083 0.000450 NO RMS Force 0.004955 0.000300 NO Maximum Displacement 0.338282 0.001800 NO RMS Displacement 0.108992 0.001200 NO Predicted change in Energy= 1.570935D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.636035 -0.403795 0.133867 2 6 0 -1.244251 0.401101 -0.897912 3 6 0 -0.535715 0.028851 -2.037545 4 6 0 0.523019 0.436656 1.949789 5 6 0 1.105597 -0.430429 1.060218 6 6 0 1.787222 -0.089116 -0.095014 7 1 0 -2.298501 -0.064621 0.905904 8 1 0 -1.429271 1.456294 -0.788653 9 1 0 0.865549 -1.474726 1.174772 10 1 0 1.737912 0.836154 -0.633302 11 1 0 2.164426 -0.900138 -0.690855 12 1 0 -1.457766 -1.462721 0.120253 13 1 0 -0.375413 0.847750 -2.718599 14 1 0 0.144811 -0.790205 -2.152424 15 1 0 0.661751 1.497333 1.850549 16 1 0 -0.013335 0.111613 2.818952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365986 0.000000 3 C 2.472431 1.392608 0.000000 4 C 2.943713 3.351703 4.145607 0.000000 5 C 2.894025 3.169779 3.535672 1.372068 0.000000 6 C 3.445300 3.174080 3.030409 2.460866 1.384076 7 H 1.072353 2.140582 3.432207 3.049910 3.427173 8 H 2.086558 1.076848 2.096608 3.514280 3.661093 9 H 2.913468 3.502285 3.813563 2.090779 1.077637 10 H 3.675533 3.025325 2.791597 2.882347 2.207276 11 H 3.920462 3.654473 3.157111 3.384410 2.099524 12 H 1.073914 2.134498 2.780478 3.298234 2.918902 13 H 3.360371 2.066222 1.077092 4.771795 4.255184 14 H 2.923670 2.218671 1.071058 4.298416 3.372479 15 H 3.441090 3.519745 4.325233 1.074305 2.130232 16 H 3.179384 3.926072 4.885212 1.071808 2.153826 6 7 8 9 10 6 C 0.000000 7 H 4.206610 0.000000 8 H 3.635278 2.437266 0.000000 9 H 2.093263 3.474464 4.208576 0.000000 10 H 1.071592 4.412843 3.231061 3.061097 0.000000 11 H 1.074740 4.813049 4.298487 2.344737 1.788837 12 H 3.530308 1.810737 3.057380 2.551460 4.008121 13 H 3.526741 4.203297 2.281585 4.700236 2.968963 14 H 2.724330 3.981157 3.063390 3.472501 2.736923 15 H 2.751130 3.477807 3.367409 3.054724 2.786539 16 H 3.431253 2.985431 4.102177 2.447905 3.938260 11 12 13 14 15 11 H 0.000000 12 H 3.754286 0.000000 13 H 3.690209 3.816916 0.000000 14 H 2.495419 2.861047 1.809443 0.000000 15 H 3.803239 4.030905 4.730198 4.639380 0.000000 16 H 4.252649 3.442076 5.597988 5.054985 1.820375 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 -0.884569 -1.358401 -0.470867 2 6 0 -1.488422 -0.450685 0.352135 3 6 0 -1.955144 0.816945 0.013546 4 6 0 1.845577 -0.776235 0.463386 5 6 0 1.514275 0.257716 -0.375516 6 6 0 1.000123 1.487405 -0.002451 7 1 0 -0.681274 -2.365226 -0.162781 8 1 0 -1.541392 -0.702392 1.397812 9 1 0 1.487237 0.035693 -1.429687 10 1 0 0.518054 1.741063 0.920359 11 1 0 0.776369 2.178020 -0.794948 12 1 0 -0.759561 -1.169945 -1.520699 13 1 0 -2.420863 1.327549 0.839691 14 1 0 -1.612502 1.456930 -0.773968 15 1 0 1.822949 -0.644556 1.529350 16 1 0 2.219945 -1.717605 0.113467 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6107461 2.4556302 1.8346640 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 213.5423398891 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.17D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-ts-QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999618 -0.017979 0.019837 0.006828 Ang= -3.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723596. 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) = -231.514141841 A.U. after 16 cycles NFock= 16 Conv=0.13D-08 -V/T= 2.0026 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 0.004255590 0.000968395 0.021711418 2 6 0.003942041 -0.010689867 -0.014511237 3 6 0.026072101 0.035685867 0.035261936 4 6 -0.020828284 -0.000871964 -0.018086553 5 6 0.005384775 0.005903533 -0.016979430 6 6 -0.022800438 -0.018003098 -0.014923898 7 1 0.000379366 0.003045220 -0.002210821 8 1 -0.011137387 -0.001681683 -0.005928209 9 1 0.012112657 -0.000974552 0.007964128 10 1 0.010441676 0.010546167 0.016777893 11 1 0.005548179 0.000648952 0.001286274 12 1 0.001218200 0.001091756 -0.001730907 13 1 0.002995932 -0.005272160 -0.005788422 14 1 -0.020001439 -0.016393319 -0.001579331 15 1 0.000508103 -0.000672219 -0.000233693 16 1 0.001908927 -0.003331029 -0.001029147 ------------------------------------------------------------------- Cartesian Forces: Max 0.035685867 RMS 0.012823992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022719858 RMS 0.004941511 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 --- -0.05185 0.00570 0.01149 0.01466 0.01550 Eigenvalues --- 0.01752 0.02532 0.02582 0.02677 0.03122 Eigenvalues --- 0.03312 0.03526 0.03866 0.04267 0.06567 Eigenvalues --- 0.07218 0.09099 0.09494 0.10625 0.11000 Eigenvalues --- 0.11530 0.12234 0.13626 0.14527 0.15728 Eigenvalues --- 0.16005 0.18585 0.21808 0.34418 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34442 0.34444 Eigenvalues --- 0.34550 0.34596 0.34613 0.37272 0.37496 Eigenvalues --- 0.38865 0.390301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A1 D39 A16 D19 D37 1 0.27250 0.25243 0.24829 0.22395 0.22285 D42 R7 D3 D40 D16 1 0.22244 0.20865 0.19676 0.19286 0.18900 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04082 0.09994 -0.00580 -0.05185 2 R2 -0.64468 -0.01377 0.01215 0.00570 3 R3 0.00317 0.00255 -0.00186 0.01149 4 R4 0.00258 -0.00584 0.00356 0.01466 5 R5 -0.03243 -0.07184 -0.00182 0.01550 6 R6 0.00097 0.00105 -0.01206 0.01752 7 R7 0.64125 0.20865 -0.00127 0.02532 8 R8 -0.00077 0.00601 -0.00181 0.02582 9 R9 0.00009 0.00368 -0.00639 0.02677 10 R10 -0.04269 0.07701 -0.00365 0.03122 11 R11 -0.00012 -0.00347 -0.00218 0.03312 12 R12 -0.00043 0.00182 -0.00329 0.03526 13 R13 0.03304 -0.09799 -0.00689 0.03866 14 R14 0.00092 0.00034 0.00376 0.04267 15 R15 0.00273 0.00284 0.01415 0.06567 16 R16 0.00302 0.00796 0.00092 0.07218 17 A1 0.08674 0.27250 0.00502 0.09099 18 A2 0.00795 -0.07670 -0.00464 0.09494 19 A3 -0.00113 0.03689 0.00099 0.10625 20 A4 -0.03265 -0.00800 0.00042 0.11000 21 A5 0.00962 -0.11383 -0.00336 0.11530 22 A6 -0.02130 0.01021 -0.00224 0.12234 23 A7 -0.02784 0.05670 -0.00508 0.13626 24 A8 0.01212 -0.04498 -0.00269 0.14527 25 A9 0.01588 -0.00887 0.00428 0.15728 26 A10 -0.07426 -0.18144 0.00678 0.16005 27 A11 -0.01067 -0.02181 0.03021 0.18585 28 A12 -0.01903 -0.04420 0.00098 0.21808 29 A13 0.03238 0.07089 -0.00018 0.34418 30 A14 0.01663 -0.03732 -0.00018 0.34437 31 A15 0.01890 -0.03024 0.00110 0.34437 32 A16 -0.09117 0.24829 0.00064 0.34439 33 A17 0.00678 -0.08065 0.00008 0.34441 34 A18 0.03464 -0.04188 -0.00008 0.34442 35 A19 0.00587 0.03333 -0.00123 0.34444 36 A20 -0.01820 -0.05366 -0.00085 0.34550 37 A21 0.01691 0.00979 -0.00065 0.34596 38 A22 0.00032 0.02682 -0.00091 0.34613 39 A23 -0.00132 -0.03433 -0.00737 0.37272 40 A24 0.00260 0.00330 -0.00811 0.37496 41 A25 0.10431 -0.11776 -0.01158 0.38865 42 A26 -0.00511 -0.10644 0.01143 0.39030 43 A27 -0.02357 -0.00473 0.000001000.00000 44 A28 0.01426 -0.00854 0.000001000.00000 45 A29 0.02580 -0.04498 0.000001000.00000 46 A30 -0.01174 -0.04032 0.000001000.00000 47 D1 0.07914 0.06841 0.000001000.00000 48 D2 0.07588 0.03133 0.000001000.00000 49 D3 0.08128 0.19676 0.000001000.00000 50 D4 0.07803 0.15967 0.000001000.00000 51 D5 -0.00576 0.02533 0.000001000.00000 52 D6 -0.00902 -0.01176 0.000001000.00000 53 D7 0.02535 0.08813 0.000001000.00000 54 D8 0.06157 -0.06331 0.000001000.00000 55 D9 0.08184 0.02419 0.000001000.00000 56 D10 -0.04953 -0.00591 0.000001000.00000 57 D11 -0.01330 -0.15735 0.000001000.00000 58 D12 0.00697 -0.06985 0.000001000.00000 59 D13 -0.01749 0.08498 0.000001000.00000 60 D14 0.01873 -0.06646 0.000001000.00000 61 D15 0.03900 0.02104 0.000001000.00000 62 D16 0.08311 0.18900 0.000001000.00000 63 D17 0.03789 0.09340 0.000001000.00000 64 D18 0.01321 -0.17704 0.000001000.00000 65 D19 0.08619 0.22395 0.000001000.00000 66 D20 0.04097 0.12835 0.000001000.00000 67 D21 0.01629 -0.14209 0.000001000.00000 68 D22 0.01460 0.13636 0.000001000.00000 69 D23 0.05959 0.13139 0.000001000.00000 70 D24 0.11278 0.03646 0.000001000.00000 71 D25 -0.06669 -0.04871 0.000001000.00000 72 D26 -0.02170 -0.05368 0.000001000.00000 73 D27 0.03148 -0.14861 0.000001000.00000 74 D28 -0.02194 -0.08566 0.000001000.00000 75 D29 0.02305 -0.09062 0.000001000.00000 76 D30 0.07623 -0.18556 0.000001000.00000 77 D31 -0.06415 0.06610 0.000001000.00000 78 D32 -0.07425 0.09247 0.000001000.00000 79 D33 0.01396 -0.00324 0.000001000.00000 80 D34 0.00386 0.02312 0.000001000.00000 81 D35 -0.04558 0.13053 0.000001000.00000 82 D36 -0.05568 0.15690 0.000001000.00000 83 D37 -0.08044 0.22285 0.000001000.00000 84 D38 0.01760 -0.08609 0.000001000.00000 85 D39 -0.07984 0.25243 0.000001000.00000 86 D40 -0.07080 0.19286 0.000001000.00000 87 D41 0.02725 -0.11608 0.000001000.00000 88 D42 -0.07019 0.22244 0.000001000.00000 RFO step: Lambda0=6.415307505D-04 Lambda=-2.11185571D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.752 Iteration 1 RMS(Cart)= 0.06976550 RMS(Int)= 0.00703943 Iteration 2 RMS(Cart)= 0.01067593 RMS(Int)= 0.00051447 Iteration 3 RMS(Cart)= 0.00001982 RMS(Int)= 0.00051435 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00051435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58134 0.00907 0.00000 0.02072 0.02016 2.60150 R2 6.51067 -0.00250 0.00000 -0.05245 -0.05159 6.45908 R3 2.02645 -0.00086 0.00000 -0.00152 -0.00152 2.02494 R4 2.02940 -0.00085 0.00000 0.00035 0.00035 2.02975 R5 2.63165 -0.00593 0.00000 0.00245 0.00222 2.63387 R6 2.03495 -0.00034 0.00000 0.00030 0.00030 2.03525 R7 7.83406 -0.02272 0.00000 -0.26304 -0.26331 7.57075 R8 2.03541 0.00010 0.00000 0.00039 0.00039 2.03580 R9 2.02401 0.00000 0.00000 0.00221 0.00221 2.02622 R10 2.59283 0.00608 0.00000 0.01048 0.01048 2.60332 R11 2.03014 -0.00058 0.00000 0.00058 0.00058 2.03073 R12 2.02542 -0.00078 0.00000 -0.00125 -0.00125 2.02417 R13 2.61553 -0.00835 0.00000 0.00409 0.00353 2.61906 R14 2.03644 -0.00091 0.00000 -0.00176 -0.00176 2.03468 R15 2.02502 0.00020 0.00000 0.00317 0.00317 2.02819 R16 2.03096 0.00074 0.00000 0.00276 0.00276 2.03372 A1 1.17128 0.00166 0.00000 0.00483 0.00390 1.17518 A2 2.13485 0.00065 0.00000 -0.00684 -0.00709 2.12776 A3 2.12214 -0.00319 0.00000 0.00478 0.00443 2.12657 A4 2.25590 0.00129 0.00000 0.06081 0.06085 2.31675 A5 1.49501 -0.00343 0.00000 -0.03785 -0.03675 1.45825 A6 2.00816 0.00229 0.00000 -0.00207 -0.00167 2.00649 A7 2.22250 0.00305 0.00000 0.01703 0.01606 2.23857 A8 2.03921 -0.00179 0.00000 -0.00376 -0.00361 2.03560 A9 2.01792 -0.00121 0.00000 -0.01040 -0.01018 2.00774 A10 0.81831 -0.00258 0.00000 -0.01048 -0.01080 0.80751 A11 1.97136 0.00743 0.00000 -0.00760 -0.00646 1.96490 A12 2.23376 -0.00325 0.00000 0.01461 0.01377 2.24753 A13 2.08906 0.00762 0.00000 0.05148 0.05180 2.14086 A14 1.58692 0.00299 0.00000 0.00203 0.00211 1.58902 A15 2.00317 0.00030 0.00000 0.00364 0.00273 2.00589 A16 0.95535 0.00441 0.00000 0.04306 0.04180 0.99715 A17 1.61206 -0.00199 0.00000 -0.03305 -0.03298 1.57908 A18 2.24252 -0.00127 0.00000 0.02668 0.02740 2.26992 A19 2.10507 -0.00193 0.00000 -0.00202 -0.00172 2.10335 A20 2.14908 -0.00014 0.00000 0.00301 0.00203 2.15111 A21 2.02523 0.00183 0.00000 -0.00407 -0.00399 2.02124 A22 2.20733 0.00089 0.00000 0.01211 0.01255 2.21987 A23 2.03633 -0.00111 0.00000 -0.00675 -0.00692 2.02941 A24 2.02350 0.00070 0.00000 -0.00456 -0.00486 2.01864 A25 0.96758 -0.00648 0.00000 -0.03818 -0.03783 0.92975 A26 1.63736 0.00455 0.00000 0.00354 0.00393 1.64129 A27 1.89297 0.00928 0.00000 0.04185 0.04112 1.93410 A28 2.22627 -0.00347 0.00000 0.00228 0.00182 2.22809 A29 2.03700 0.00368 0.00000 -0.00715 -0.00627 2.03073 A30 1.97060 0.00264 0.00000 0.00473 0.00432 1.97492 D1 1.14947 -0.00251 0.00000 -0.05098 -0.05023 1.09924 D2 -1.89720 -0.00319 0.00000 -0.08869 -0.08778 -1.98498 D3 -2.98577 -0.00024 0.00000 0.02414 0.02409 -2.96168 D4 0.25075 -0.00093 0.00000 -0.01357 -0.01346 0.23729 D5 -0.05720 -0.00140 0.00000 -0.00018 0.00006 -0.05714 D6 -3.10386 -0.00208 0.00000 -0.03789 -0.03750 -3.14136 D7 2.73344 0.00238 0.00000 0.06554 0.06593 2.79937 D8 0.39298 0.00739 0.00000 0.04371 0.04392 0.43690 D9 -1.62620 0.00053 0.00000 0.02736 0.02715 -1.59905 D10 0.74631 0.00049 0.00000 0.07709 0.07720 0.82351 D11 -1.59414 0.00550 0.00000 0.05526 0.05519 -1.53895 D12 2.66986 -0.00136 0.00000 0.03891 0.03842 2.70828 D13 -1.33256 0.00001 0.00000 0.09129 0.09161 -1.24095 D14 2.61017 0.00501 0.00000 0.06945 0.06959 2.67977 D15 0.59099 -0.00185 0.00000 0.05310 0.05283 0.64381 D16 -1.25412 0.00344 0.00000 0.08046 0.08158 -1.17253 D17 3.11086 -0.00048 0.00000 0.00447 0.00540 3.11626 D18 -0.46303 0.01231 0.00000 0.03368 0.03391 -0.42912 D19 1.79355 0.00409 0.00000 0.11807 0.11891 1.91246 D20 -0.12466 0.00017 0.00000 0.04208 0.04272 -0.08194 D21 2.58463 0.01296 0.00000 0.07129 0.07123 2.65587 D22 2.63417 0.00113 0.00000 0.08234 0.08245 2.71662 D23 -1.44098 -0.00179 0.00000 0.08743 0.08767 -1.35331 D24 0.76595 -0.00202 0.00000 0.06497 0.06510 0.83105 D25 -1.99711 0.00387 0.00000 0.02009 0.01925 -1.97786 D26 0.21093 0.00095 0.00000 0.02518 0.02447 0.23540 D27 2.41785 0.00073 0.00000 0.00272 0.00190 2.41976 D28 0.08763 0.00881 0.00000 0.04333 0.04332 0.13096 D29 2.29567 0.00589 0.00000 0.04842 0.04854 2.34422 D30 -1.78058 0.00567 0.00000 0.02596 0.02597 -1.75461 D31 1.07980 0.00200 0.00000 -0.02657 -0.02766 1.05214 D32 -1.86158 -0.00108 0.00000 -0.03079 -0.03167 -1.89325 D33 -0.12312 -0.00087 0.00000 -0.01724 -0.01723 -0.14035 D34 -3.06450 -0.00394 0.00000 -0.02146 -0.02124 -3.08574 D35 3.11587 0.00210 0.00000 0.02238 0.02210 3.13797 D36 0.17449 -0.00098 0.00000 0.01816 0.01809 0.19258 D37 -1.46486 0.00492 0.00000 0.11964 0.11954 -1.34531 D38 -0.33610 0.00890 0.00000 0.07814 0.07810 -0.25800 D39 -3.11954 -0.00180 0.00000 0.07791 0.07792 -3.04162 D40 1.47780 0.00780 0.00000 0.12359 0.12331 1.60112 D41 2.60657 0.01178 0.00000 0.08209 0.08187 2.68843 D42 -0.17688 0.00108 0.00000 0.08187 0.08169 -0.09519 Item Value Threshold Converged? Maximum Force 0.022720 0.000450 NO RMS Force 0.004942 0.000300 NO Maximum Displacement 0.291618 0.001800 NO RMS Displacement 0.074157 0.001200 NO Predicted change in Energy=-1.216828D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.590895 -0.343217 0.212868 2 6 0 -1.218876 0.424020 -0.867930 3 6 0 -0.505383 0.032683 -1.999484 4 6 0 0.430308 0.385050 1.880015 5 6 0 1.105727 -0.454113 1.021273 6 6 0 1.801703 -0.098090 -0.123152 7 1 0 -2.276173 0.016604 0.953910 8 1 0 -1.462896 1.472049 -0.822866 9 1 0 0.938122 -1.509158 1.155756 10 1 0 1.757964 0.833673 -0.654017 11 1 0 2.186411 -0.907201 -0.719430 12 1 0 -1.388936 -1.397276 0.255948 13 1 0 -0.374436 0.836666 -2.704490 14 1 0 0.181687 -0.782857 -2.111305 15 1 0 0.507433 1.451610 1.773732 16 1 0 -0.091761 0.039556 2.749170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376654 0.000000 3 C 2.492817 1.393783 0.000000 4 C 2.719377 3.205079 4.006269 0.000000 5 C 2.817372 3.121535 3.457978 1.377616 0.000000 6 C 3.417999 3.154551 2.976637 2.475243 1.385945 7 H 1.071550 2.145452 3.443616 2.884175 3.415166 8 H 2.093877 1.077006 2.091181 3.474385 3.702536 9 H 2.940133 3.533429 3.796909 2.090563 1.076707 10 H 3.653959 3.012499 2.752200 2.895730 2.211425 11 H 3.931322 3.659259 3.125327 3.392775 2.098383 12 H 1.074097 2.146891 2.812902 3.020585 2.774639 13 H 3.373852 2.063082 1.077298 4.676458 4.211687 14 H 2.955861 2.228028 1.072228 4.166108 3.282524 15 H 3.171857 3.318804 4.156478 1.074614 2.134463 16 H 2.970984 3.808099 4.766639 1.071146 2.159471 6 7 8 9 10 6 C 0.000000 7 H 4.219276 0.000000 8 H 3.689518 2.436529 0.000000 9 H 2.091051 3.563760 4.308994 0.000000 10 H 1.073271 4.418970 3.287852 3.071852 0.000000 11 H 1.076200 4.854702 4.357633 2.331716 1.794014 12 H 3.465802 1.809254 3.066323 2.497473 3.963351 13 H 3.503235 4.203926 2.264722 4.703956 2.958307 14 H 2.654450 4.009459 3.073976 3.431238 2.687286 15 H 2.770357 3.237254 3.259591 3.055084 2.799936 16 H 3.443021 2.827568 4.085522 2.449110 3.953958 11 12 13 14 15 11 H 0.000000 12 H 3.738267 0.000000 13 H 3.679602 3.844984 0.000000 14 H 2.443705 2.906588 1.812180 0.000000 15 H 3.820839 3.743800 4.605467 4.493603 0.000000 16 H 4.256477 3.156471 5.518850 4.937140 1.817804 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 -0.785344 -1.364520 -0.462261 2 6 0 -1.464699 -0.455425 0.316970 3 6 0 -1.907596 0.819328 -0.031566 4 6 0 1.717036 -0.817564 0.450946 5 6 0 1.494785 0.286053 -0.343069 6 6 0 0.985829 1.513254 0.051629 7 1 0 -0.633481 -2.377774 -0.148455 8 1 0 -1.640015 -0.734297 1.342366 9 1 0 1.563999 0.130134 -1.406176 10 1 0 0.481525 1.749592 0.969089 11 1 0 0.794220 2.225385 -0.732184 12 1 0 -0.565140 -1.172213 -1.495804 13 1 0 -2.436713 1.306987 0.770179 14 1 0 -1.531272 1.476790 -0.790379 15 1 0 1.614764 -0.751094 1.518614 16 1 0 2.112053 -1.740263 0.076859 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5448550 2.6333760 1.9031000 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 215.3702036402 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.18D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-ts-QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999881 -0.007766 0.013295 -0.000291 Ang= -1.76 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723711. 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) = -231.530788947 A.U. after 14 cycles NFock= 14 Conv=0.99D-08 -V/T= 2.0029 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 0.016686546 0.003466124 0.029645302 2 6 0.006120456 -0.012017818 -0.028012872 3 6 0.015783196 0.037253491 0.040672800 4 6 -0.031109409 0.001982491 -0.022659463 5 6 0.019093677 0.002984862 -0.027278699 6 6 -0.028448904 -0.020052620 -0.002956510 7 1 -0.002170934 0.002523080 -0.003340142 8 1 -0.009389167 -0.002553469 -0.004225896 9 1 0.010816946 -0.000517430 0.007307273 10 1 0.009260126 0.008640824 0.017266006 11 1 0.006207635 0.001758449 0.002190321 12 1 0.000035470 0.001778322 -0.003007369 13 1 0.003650997 -0.005375326 -0.005432111 14 1 -0.020583135 -0.015084721 -0.000045646 15 1 0.000559393 -0.001025268 -0.000296084 16 1 0.003487107 -0.003760991 0.000173089 ------------------------------------------------------------------- Cartesian Forces: Max 0.040672800 RMS 0.015016258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024676988 RMS 0.006525517 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 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07167 -0.00121 0.01121 0.01314 0.01529 Eigenvalues --- 0.01859 0.02456 0.02508 0.02552 0.03063 Eigenvalues --- 0.03252 0.03303 0.03718 0.04278 0.06076 Eigenvalues --- 0.07061 0.08820 0.09671 0.10826 0.11166 Eigenvalues --- 0.11665 0.12324 0.13597 0.14664 0.15633 Eigenvalues --- 0.15928 0.17095 0.21917 0.34417 0.34436 Eigenvalues --- 0.34437 0.34438 0.34441 0.34442 0.34445 Eigenvalues --- 0.34546 0.34597 0.34611 0.36746 0.37463 Eigenvalues --- 0.38521 0.389501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D37 A16 D19 A1 D40 1 0.28400 0.26650 0.26276 0.25586 0.25334 D39 D16 D42 D3 A10 1 0.24894 0.22906 0.21828 0.18999 -0.18002 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03915 0.11271 0.02817 -0.07167 2 R2 -0.64469 -0.07938 -0.03015 -0.00121 3 R3 0.00301 0.00326 -0.00256 0.01121 4 R4 0.00239 -0.00766 -0.00715 0.01314 5 R5 -0.03386 -0.08760 -0.00046 0.01529 6 R6 0.00082 0.00056 0.01183 0.01859 7 R7 0.65073 -0.05898 -0.00103 0.02456 8 R8 -0.00093 0.00519 0.00171 0.02508 9 R9 -0.00017 -0.00013 -0.00024 0.02552 10 R10 -0.04196 0.09214 -0.00379 0.03063 11 R11 -0.00030 -0.00360 -0.00088 0.03252 12 R12 -0.00059 0.00181 0.00315 0.03303 13 R13 0.03454 -0.11545 -0.00373 0.03718 14 R14 0.00084 0.00056 0.00024 0.04278 15 R15 0.00243 0.00031 0.00973 0.06076 16 R16 0.00275 0.00630 -0.00026 0.07061 17 A1 0.08426 0.25586 0.00321 0.08820 18 A2 0.00418 -0.08823 -0.00365 0.09671 19 A3 0.00134 0.03536 -0.00086 0.10826 20 A4 -0.03045 0.02900 -0.00051 0.11166 21 A5 0.00647 -0.11748 -0.00217 0.11665 22 A6 -0.02102 0.01615 0.00192 0.12324 23 A7 -0.02227 0.06261 -0.00631 0.13597 24 A8 0.00834 -0.04619 -0.00402 0.14664 25 A9 0.01400 -0.01481 0.01346 0.15633 26 A10 -0.07186 -0.18002 -0.00925 0.15928 27 A11 -0.00853 0.00288 -0.02489 0.17095 28 A12 -0.01944 -0.04996 0.00051 0.21917 29 A13 0.02463 0.10107 0.00097 0.34417 30 A14 0.01793 -0.01576 -0.00068 0.34436 31 A15 0.01682 -0.01777 -0.00028 0.34437 32 A16 -0.09101 0.26650 0.00043 0.34438 33 A17 0.00866 -0.09673 0.00043 0.34441 34 A18 0.03109 -0.02327 0.00004 0.34442 35 A19 0.00444 0.03015 0.00010 0.34445 36 A20 -0.01529 -0.06096 -0.00203 0.34546 37 A21 0.01763 0.01282 -0.00004 0.34597 38 A22 -0.00234 0.02901 -0.00108 0.34611 39 A23 -0.00049 -0.03270 -0.02249 0.36746 40 A24 0.00409 -0.00053 0.00414 0.37463 41 A25 0.10150 -0.14614 0.01388 0.38521 42 A26 -0.00840 -0.07714 -0.00315 0.38950 43 A27 -0.02207 0.05542 0.000001000.00000 44 A28 0.01421 -0.02058 0.000001000.00000 45 A29 0.02445 -0.03127 0.000001000.00000 46 A30 -0.01210 -0.02137 0.000001000.00000 47 D1 0.07452 0.03246 0.000001000.00000 48 D2 0.07241 -0.00263 0.000001000.00000 49 D3 0.07757 0.18999 0.000001000.00000 50 D4 0.07545 0.15490 0.000001000.00000 51 D5 -0.00611 0.00035 0.000001000.00000 52 D6 -0.00823 -0.03475 0.000001000.00000 53 D7 0.01843 0.13462 0.000001000.00000 54 D8 0.05657 -0.00851 0.000001000.00000 55 D9 0.07974 0.03566 0.000001000.00000 56 D10 -0.05867 0.04513 0.000001000.00000 57 D11 -0.02053 -0.09800 0.000001000.00000 58 D12 0.00264 -0.05384 0.000001000.00000 59 D13 -0.02419 0.12778 0.000001000.00000 60 D14 0.01396 -0.01535 0.000001000.00000 61 D15 0.03713 0.02882 0.000001000.00000 62 D16 0.07666 0.22906 0.000001000.00000 63 D17 0.03699 0.09610 0.000001000.00000 64 D18 0.00809 -0.09898 0.000001000.00000 65 D19 0.07861 0.26276 0.000001000.00000 66 D20 0.03894 0.12980 0.000001000.00000 67 D21 0.01004 -0.06528 0.000001000.00000 68 D22 0.01323 0.17696 0.000001000.00000 69 D23 0.05504 0.16695 0.000001000.00000 70 D24 0.10809 0.07133 0.000001000.00000 71 D25 -0.06785 -0.02656 0.000001000.00000 72 D26 -0.02603 -0.03657 0.000001000.00000 73 D27 0.02701 -0.13219 0.000001000.00000 74 D28 -0.02321 -0.01997 0.000001000.00000 75 D29 0.01861 -0.02999 0.000001000.00000 76 D30 0.07165 -0.12560 0.000001000.00000 77 D31 -0.05841 0.04174 0.000001000.00000 78 D32 -0.06694 0.06941 0.000001000.00000 79 D33 0.01393 -0.02383 0.000001000.00000 80 D34 0.00540 0.00383 0.000001000.00000 81 D35 -0.04909 0.13855 0.000001000.00000 82 D36 -0.05762 0.16622 0.000001000.00000 83 D37 -0.08086 0.28400 0.000001000.00000 84 D38 0.01474 -0.01193 0.000001000.00000 85 D39 -0.07617 0.24894 0.000001000.00000 86 D40 -0.07281 0.25334 0.000001000.00000 87 D41 0.02278 -0.04259 0.000001000.00000 88 D42 -0.06813 0.21828 0.000001000.00000 RFO step: Lambda0=9.747184229D-03 Lambda=-3.72055295D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.378 Iteration 1 RMS(Cart)= 0.05419019 RMS(Int)= 0.00665955 Iteration 2 RMS(Cart)= 0.00998286 RMS(Int)= 0.00071572 Iteration 3 RMS(Cart)= 0.00001515 RMS(Int)= 0.00071565 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60150 0.01298 0.00000 -0.01077 -0.01093 2.59056 R2 6.45908 -0.00554 0.00000 -0.06287 -0.06251 6.39657 R3 2.02494 -0.00007 0.00000 0.00007 0.00007 2.02501 R4 2.02975 -0.00186 0.00000 -0.00040 -0.00040 2.02935 R5 2.63387 -0.01571 0.00000 0.00232 0.00206 2.63593 R6 2.03525 -0.00053 0.00000 -0.00061 -0.00061 2.03463 R7 7.57075 -0.02468 0.00000 -0.26243 -0.26243 7.30832 R8 2.03580 -0.00001 0.00000 -0.00188 -0.00188 2.03391 R9 2.02622 -0.00171 0.00000 -0.00386 -0.00386 2.02236 R10 2.60332 0.01246 0.00000 -0.00468 -0.00490 2.59841 R11 2.03073 -0.00095 0.00000 0.00043 0.00043 2.03115 R12 2.02417 -0.00035 0.00000 -0.00035 -0.00035 2.02382 R13 2.61906 -0.02029 0.00000 0.00687 0.00664 2.62570 R14 2.03468 -0.00026 0.00000 0.00008 0.00008 2.03476 R15 2.02819 -0.00142 0.00000 -0.00268 -0.00268 2.02551 R16 2.03372 -0.00032 0.00000 -0.00285 -0.00285 2.03087 A1 1.17518 0.00852 0.00000 -0.06538 -0.06500 1.11018 A2 2.12776 -0.00255 0.00000 0.01211 0.01290 2.14066 A3 2.12657 -0.00181 0.00000 -0.01221 -0.01221 2.11436 A4 2.31675 -0.00122 0.00000 0.02903 0.02846 2.34521 A5 1.45825 -0.00398 0.00000 0.02303 0.02249 1.48075 A6 2.00649 0.00317 0.00000 0.00240 0.00157 2.00806 A7 2.23857 0.00451 0.00000 -0.00634 -0.00642 2.23215 A8 2.03560 -0.00325 0.00000 0.00811 0.00806 2.04366 A9 2.00774 -0.00125 0.00000 -0.00268 -0.00272 2.00502 A10 0.80751 -0.00721 0.00000 0.03165 0.03146 0.83897 A11 1.96490 0.00924 0.00000 0.01838 0.01760 1.98250 A12 2.24753 -0.00608 0.00000 0.00502 0.00177 2.24930 A13 2.14086 0.00904 0.00000 0.01293 0.01215 2.15300 A14 1.58902 0.00302 0.00000 0.02172 0.02296 1.61199 A15 2.00589 0.00004 0.00000 0.01514 0.01344 2.01933 A16 0.99715 0.01114 0.00000 -0.03623 -0.03666 0.96049 A17 1.57908 -0.00299 0.00000 0.00746 0.00740 1.58648 A18 2.26992 -0.00401 0.00000 0.02114 0.02112 2.29104 A19 2.10335 -0.00061 0.00000 -0.01098 -0.01116 2.09220 A20 2.15111 -0.00310 0.00000 0.00878 0.00939 2.16050 A21 2.02124 0.00297 0.00000 0.00238 0.00198 2.02321 A22 2.21987 0.00105 0.00000 -0.00562 -0.00608 2.21379 A23 2.02941 -0.00135 0.00000 0.00820 0.00842 2.03783 A24 2.01864 0.00068 0.00000 -0.00299 -0.00278 2.01585 A25 0.92975 -0.00954 0.00000 -0.00363 -0.00317 0.92658 A26 1.64129 0.00312 0.00000 0.04053 0.03986 1.68115 A27 1.93410 0.01290 0.00000 0.05557 0.05483 1.98893 A28 2.22809 -0.00492 0.00000 -0.00523 -0.00698 2.22111 A29 2.03073 0.00504 0.00000 0.01781 0.01657 2.04730 A30 1.97492 0.00231 0.00000 0.02391 0.02023 1.99515 D1 1.09924 0.00030 0.00000 -0.04603 -0.04640 1.05284 D2 -1.98498 0.00022 0.00000 -0.02556 -0.02573 -2.01071 D3 -2.96168 0.00294 0.00000 -0.04279 -0.04280 -3.00448 D4 0.23729 0.00287 0.00000 -0.02232 -0.02213 0.21516 D5 -0.05714 -0.00286 0.00000 -0.03045 -0.03051 -0.08765 D6 -3.14136 -0.00293 0.00000 -0.00998 -0.00984 3.13198 D7 2.79937 0.00421 0.00000 0.00392 0.00363 2.80299 D8 0.43690 0.00798 0.00000 0.04906 0.04943 0.48633 D9 -1.59905 0.00051 0.00000 -0.01099 -0.01195 -1.61100 D10 0.82351 0.00057 0.00000 0.04313 0.04349 0.86701 D11 -1.53895 0.00434 0.00000 0.08826 0.08930 -1.44965 D12 2.70828 -0.00313 0.00000 0.02821 0.02792 2.73620 D13 -1.24095 0.00049 0.00000 0.00627 0.00606 -1.23489 D14 2.67977 0.00426 0.00000 0.05141 0.05187 2.73164 D15 0.64381 -0.00321 0.00000 -0.00864 -0.00951 0.63430 D16 -1.17253 0.00611 0.00000 -0.00774 -0.00730 -1.17983 D17 3.11626 0.00174 0.00000 -0.01057 -0.01087 3.10539 D18 -0.42912 0.01186 0.00000 0.10821 0.10851 -0.32061 D19 1.91246 0.00612 0.00000 -0.02763 -0.02728 1.88518 D20 -0.08194 0.00175 0.00000 -0.03046 -0.03085 -0.11279 D21 2.65587 0.01188 0.00000 0.08832 0.08853 2.74440 D22 2.71662 0.00271 0.00000 -0.00449 -0.00418 2.71244 D23 -1.35331 -0.00094 0.00000 -0.00739 -0.00697 -1.36028 D24 0.83105 -0.00218 0.00000 0.01649 0.01725 0.84830 D25 -1.97786 0.00369 0.00000 0.03094 0.03061 -1.94725 D26 0.23540 0.00004 0.00000 0.02804 0.02782 0.26321 D27 2.41976 -0.00120 0.00000 0.05192 0.05204 2.47179 D28 0.13096 0.00967 0.00000 0.07160 0.07107 0.20203 D29 2.34422 0.00602 0.00000 0.06870 0.06827 2.41249 D30 -1.75461 0.00478 0.00000 0.09258 0.09249 -1.66212 D31 1.05214 0.00450 0.00000 -0.02677 -0.02690 1.02523 D32 -1.89325 0.00203 0.00000 -0.02394 -0.02398 -1.91723 D33 -0.14035 -0.00153 0.00000 -0.01580 -0.01578 -0.15613 D34 -3.08574 -0.00401 0.00000 -0.01297 -0.01285 -3.09859 D35 3.13797 0.00495 0.00000 -0.01760 -0.01781 3.12016 D36 0.19258 0.00248 0.00000 -0.01477 -0.01489 0.17770 D37 -1.34531 0.00926 0.00000 0.00678 0.00692 -1.33839 D38 -0.25800 0.00888 0.00000 0.08069 0.08073 -0.17727 D39 -3.04162 -0.00033 0.00000 -0.05237 -0.05241 -3.09403 D40 1.60112 0.01152 0.00000 0.00505 0.00513 1.60624 D41 2.68843 0.01115 0.00000 0.07896 0.07893 2.76736 D42 -0.09519 0.00193 0.00000 -0.05410 -0.05421 -0.14940 Item Value Threshold Converged? Maximum Force 0.024677 0.000450 NO RMS Force 0.006526 0.000300 NO Maximum Displacement 0.227154 0.001800 NO RMS Displacement 0.061297 0.001200 NO Predicted change in Energy=-1.238048D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.610209 -0.340831 0.236845 2 6 0 -1.190966 0.420783 -0.823088 3 6 0 -0.420705 0.019696 -1.914648 4 6 0 0.413393 0.378025 1.844692 5 6 0 1.071991 -0.450400 0.966830 6 6 0 1.736603 -0.074654 -0.194077 7 1 0 -2.302383 0.020769 0.970633 8 1 0 -1.420013 1.472368 -0.792278 9 1 0 0.918466 -1.508872 1.091161 10 1 0 1.718298 0.885298 -0.670554 11 1 0 2.163089 -0.858106 -0.793475 12 1 0 -1.424307 -1.398012 0.269065 13 1 0 -0.254232 0.801895 -2.634977 14 1 0 0.202220 -0.844612 -2.015813 15 1 0 0.499264 1.444433 1.741334 16 1 0 -0.100509 0.032220 2.718352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370867 0.000000 3 C 2.484718 1.394875 0.000000 4 C 2.682702 3.113334 3.867397 0.000000 5 C 2.781920 3.013924 3.279031 1.375020 0.000000 6 C 3.384921 3.035091 2.761022 2.472324 1.389460 7 H 1.071590 2.147718 3.444643 2.875248 3.407113 8 H 2.093552 1.076682 2.090117 3.393019 3.605770 9 H 2.913481 3.440584 3.628331 2.093630 1.076750 10 H 3.661383 2.950061 2.621521 2.878640 2.209712 11 H 3.945492 3.589724 2.950179 3.398438 2.110780 12 H 1.073885 2.134306 2.790290 3.002341 2.759773 13 H 3.375183 2.075009 1.076301 4.548937 4.037341 14 H 2.934819 2.228180 1.070186 4.054989 3.131783 15 H 3.146510 3.237437 4.030189 1.074841 2.125621 16 H 2.928520 3.725839 4.644068 1.070961 2.162292 6 7 8 9 10 6 C 0.000000 7 H 4.204648 0.000000 8 H 3.565859 2.448177 0.000000 9 H 2.092407 3.567660 4.231267 0.000000 10 H 1.071855 4.427955 3.195069 3.078217 0.000000 11 H 1.074693 4.881080 4.274310 2.350411 1.803443 12 H 3.457909 1.810015 3.060319 2.485300 3.996543 13 H 3.269519 4.219658 2.281254 4.538609 2.785101 14 H 2.503175 3.992591 3.081733 3.256921 2.664733 15 H 2.753988 3.235742 3.178615 3.052943 2.759688 16 H 3.445090 2.811210 4.017417 2.461915 3.939605 11 12 13 14 15 11 H 0.000000 12 H 3.780198 0.000000 13 H 3.462683 3.826504 0.000000 14 H 2.310692 2.858761 1.817333 0.000000 15 H 3.807263 3.734594 4.486949 4.409548 0.000000 16 H 4.271941 3.130017 5.410560 4.824188 1.818966 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 -0.770666 -1.401886 -0.443323 2 6 0 -1.405384 -0.463750 0.328890 3 6 0 -1.791054 0.826493 -0.034715 4 6 0 1.688440 -0.793636 0.439692 5 6 0 1.429337 0.298463 -0.354578 6 6 0 0.882575 1.510649 0.048234 7 1 0 -0.621209 -2.412314 -0.119284 8 1 0 -1.575730 -0.713130 1.362348 9 1 0 1.493851 0.149958 -1.419085 10 1 0 0.439355 1.739301 0.996996 11 1 0 0.703579 2.247882 -0.712957 12 1 0 -0.575685 -1.224624 -1.484375 13 1 0 -2.307998 1.357556 0.745775 14 1 0 -1.450296 1.423309 -0.855076 15 1 0 1.599559 -0.712015 1.507738 16 1 0 2.095091 -1.713922 0.072722 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5000181 2.8540972 2.0065552 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0762631803 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.16D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-ts-QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.004406 -0.002890 -0.004253 Ang= 0.78 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723899. 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) = -231.542515474 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0028 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 0.014930097 0.003770980 0.022670381 2 6 0.001405414 -0.010796571 -0.025086936 3 6 0.015433783 0.030346262 0.038725815 4 6 -0.024072231 -0.000772662 -0.023608995 5 6 0.017260739 0.003776864 -0.020089924 6 6 -0.026764124 -0.014718042 -0.003307818 7 1 -0.001544960 0.003281634 -0.003303961 8 1 -0.008228765 -0.001849048 -0.003577158 9 1 0.009649078 -0.000317432 0.006830442 10 1 0.010096270 0.007082034 0.016167715 11 1 0.004934958 0.001750044 0.001806393 12 1 0.000109975 0.001239531 -0.001619884 13 1 0.004973747 -0.004431610 -0.003738410 14 1 -0.021148775 -0.013317738 -0.001925463 15 1 -0.000768438 -0.000771995 -0.000029398 16 1 0.003733234 -0.004272252 0.000087201 ------------------------------------------------------------------- Cartesian Forces: Max 0.038725815 RMS 0.013206034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020981704 RMS 0.005542022 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 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06896 0.00224 0.01165 0.01463 0.01548 Eigenvalues --- 0.01784 0.02388 0.02432 0.02487 0.02979 Eigenvalues --- 0.03146 0.03296 0.03575 0.04261 0.05944 Eigenvalues --- 0.07253 0.08852 0.09593 0.10678 0.11134 Eigenvalues --- 0.11756 0.12486 0.13583 0.14299 0.15614 Eigenvalues --- 0.15897 0.17015 0.22198 0.34417 0.34436 Eigenvalues --- 0.34437 0.34438 0.34441 0.34442 0.34445 Eigenvalues --- 0.34543 0.34597 0.34610 0.36684 0.37336 Eigenvalues --- 0.38541 0.389721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D37 D19 D40 A16 D39 1 0.29543 0.26303 0.25836 0.25551 0.25260 A1 D16 D42 A10 D3 1 0.23546 0.23346 0.21554 -0.18372 0.18253 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03965 0.11057 0.02385 -0.06896 2 R2 -0.64276 -0.10588 -0.02693 0.00224 3 R3 0.00280 0.00349 0.00345 0.01165 4 R4 0.00221 -0.00791 -0.01141 0.01463 5 R5 -0.03226 -0.08291 -0.00659 0.01548 6 R6 0.00070 0.00015 0.01012 0.01784 7 R7 0.65597 -0.12451 -0.00026 0.02388 8 R8 -0.00101 0.00476 0.00025 0.02432 9 R9 -0.00026 -0.00065 0.00098 0.02487 10 R10 -0.04256 0.09380 0.00006 0.02979 11 R11 -0.00047 -0.00338 -0.00167 0.03146 12 R12 -0.00077 0.00194 -0.00256 0.03296 13 R13 0.03285 -0.10910 -0.00109 0.03575 14 R14 0.00070 0.00079 -0.00117 0.04261 15 R15 0.00231 -0.00024 0.00716 0.05944 16 R16 0.00266 0.00589 0.00065 0.07253 17 A1 0.08316 0.23546 0.00295 0.08852 18 A2 0.00438 -0.08497 -0.00254 0.09593 19 A3 0.00126 0.03304 -0.00018 0.10678 20 A4 -0.02928 0.04133 -0.00091 0.11134 21 A5 0.00515 -0.10901 -0.00052 0.11756 22 A6 -0.01978 0.01734 -0.00208 0.12486 23 A7 -0.02171 0.06207 -0.00544 0.13583 24 A8 0.00868 -0.04311 -0.00358 0.14299 25 A9 0.01313 -0.01699 0.01033 0.15614 26 A10 -0.07156 -0.18372 -0.00674 0.15897 27 A11 -0.01027 0.00346 -0.01871 0.17015 28 A12 -0.01521 -0.03496 -0.00359 0.22198 29 A13 0.02408 0.11060 0.00083 0.34417 30 A14 0.01310 -0.02269 -0.00054 0.34436 31 A15 0.01617 -0.01220 -0.00024 0.34437 32 A16 -0.08671 0.25551 0.00030 0.34438 33 A17 0.00569 -0.09309 0.00027 0.34441 34 A18 0.02935 -0.01498 -0.00010 0.34442 35 A19 0.00396 0.02979 0.00012 0.34445 36 A20 -0.01411 -0.06190 -0.00086 0.34543 37 A21 0.01680 0.01439 -0.00004 0.34597 38 A22 0.00221 0.03200 -0.00014 0.34610 39 A23 -0.00280 -0.03214 -0.02083 0.36684 40 A24 0.00175 -0.00518 0.00069 0.37336 41 A25 0.09641 -0.15753 0.00644 0.38541 42 A26 -0.00528 -0.07475 -0.00045 0.38972 43 A27 -0.02417 0.06737 0.000001000.00000 44 A28 0.00923 -0.01100 0.000001000.00000 45 A29 0.01971 -0.02287 0.000001000.00000 46 A30 -0.01379 -0.01075 0.000001000.00000 47 D1 0.07538 0.02129 0.000001000.00000 48 D2 0.07314 -0.00996 0.000001000.00000 49 D3 0.07529 0.18253 0.000001000.00000 50 D4 0.07306 0.15128 0.000001000.00000 51 D5 -0.00518 -0.00589 0.000001000.00000 52 D6 -0.00741 -0.03713 0.000001000.00000 53 D7 0.01949 0.13769 0.000001000.00000 54 D8 0.05441 -0.00165 0.000001000.00000 55 D9 0.08280 0.02802 0.000001000.00000 56 D10 -0.06260 0.06186 0.000001000.00000 57 D11 -0.02768 -0.07748 0.000001000.00000 58 D12 0.00071 -0.04781 0.000001000.00000 59 D13 -0.02522 0.13475 0.000001000.00000 60 D14 0.00970 -0.00459 0.000001000.00000 61 D15 0.03809 0.02508 0.000001000.00000 62 D16 0.07606 0.23346 0.000001000.00000 63 D17 0.04063 0.10034 0.000001000.00000 64 D18 0.00294 -0.09030 0.000001000.00000 65 D19 0.07813 0.26303 0.000001000.00000 66 D20 0.04270 0.12991 0.000001000.00000 67 D21 0.00500 -0.06073 0.000001000.00000 68 D22 0.00753 0.17459 0.000001000.00000 69 D23 0.05128 0.16598 0.000001000.00000 70 D24 0.10224 0.07462 0.000001000.00000 71 D25 -0.07225 -0.02836 0.000001000.00000 72 D26 -0.02850 -0.03696 0.000001000.00000 73 D27 0.02247 -0.12832 0.000001000.00000 74 D28 -0.02920 -0.00954 0.000001000.00000 75 D29 0.01455 -0.01815 0.000001000.00000 76 D30 0.06551 -0.10951 0.000001000.00000 77 D31 -0.06139 0.03326 0.000001000.00000 78 D32 -0.06882 0.06797 0.000001000.00000 79 D33 0.01260 -0.02760 0.000001000.00000 80 D34 0.00517 0.00711 0.000001000.00000 81 D35 -0.05000 0.13440 0.000001000.00000 82 D36 -0.05743 0.16911 0.000001000.00000 83 D37 -0.08058 0.29543 0.000001000.00000 84 D38 0.01121 -0.00123 0.000001000.00000 85 D39 -0.07289 0.25260 0.000001000.00000 86 D40 -0.07368 0.25836 0.000001000.00000 87 D41 0.01812 -0.03829 0.000001000.00000 88 D42 -0.06598 0.21554 0.000001000.00000 RFO step: Lambda0=7.445293013D-03 Lambda=-3.20968009D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.571 Iteration 1 RMS(Cart)= 0.06558266 RMS(Int)= 0.00600980 Iteration 2 RMS(Cart)= 0.00754215 RMS(Int)= 0.00154162 Iteration 3 RMS(Cart)= 0.00001176 RMS(Int)= 0.00154157 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00154157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59056 0.00732 0.00000 -0.02114 -0.02084 2.56973 R2 6.39657 -0.00310 0.00000 -0.02315 -0.02311 6.37347 R3 2.02501 -0.00016 0.00000 -0.00039 -0.00039 2.02462 R4 2.02935 -0.00125 0.00000 0.00092 0.00092 2.03027 R5 2.63593 -0.01442 0.00000 -0.00445 -0.00444 2.63150 R6 2.03463 -0.00016 0.00000 0.00047 0.00047 2.03510 R7 7.30832 -0.02098 0.00000 -0.25022 -0.25043 7.05790 R8 2.03391 0.00005 0.00000 -0.00215 -0.00215 2.03176 R9 2.02236 -0.00137 0.00000 -0.00457 -0.00457 2.01779 R10 2.59841 0.00541 0.00000 -0.02060 -0.02068 2.57773 R11 2.03115 -0.00082 0.00000 0.00054 0.00054 2.03170 R12 2.02382 -0.00034 0.00000 -0.00075 -0.00075 2.02307 R13 2.62570 -0.01806 0.00000 0.00166 0.00189 2.62759 R14 2.03476 -0.00028 0.00000 -0.00037 -0.00037 2.03439 R15 2.02551 -0.00102 0.00000 -0.00247 -0.00247 2.02304 R16 2.03087 -0.00032 0.00000 -0.00375 -0.00375 2.02713 A1 1.11018 0.00784 0.00000 -0.07184 -0.07059 1.03960 A2 2.14066 -0.00269 0.00000 0.01792 0.01802 2.15868 A3 2.11436 -0.00107 0.00000 -0.01243 -0.01249 2.10187 A4 2.34521 -0.00169 0.00000 0.01953 0.01925 2.36446 A5 1.48075 -0.00326 0.00000 0.02509 0.02407 1.50482 A6 2.00806 0.00281 0.00000 -0.00044 -0.00087 2.00719 A7 2.23215 0.00174 0.00000 -0.01782 -0.01758 2.21456 A8 2.04366 -0.00236 0.00000 0.01102 0.01074 2.05440 A9 2.00502 0.00060 0.00000 0.00483 0.00444 2.00947 A10 0.83897 -0.00398 0.00000 0.05840 0.05947 0.89843 A11 1.98250 0.00654 0.00000 0.02568 0.02428 2.00678 A12 2.24930 -0.00441 0.00000 -0.00195 -0.00982 2.23948 A13 2.15300 0.00658 0.00000 0.00243 -0.00040 2.15260 A14 1.61199 0.00240 0.00000 0.03440 0.03853 1.65052 A15 2.01933 0.00007 0.00000 0.01619 0.01306 2.03239 A16 0.96049 0.01013 0.00000 -0.04196 -0.04158 0.91891 A17 1.58648 -0.00291 0.00000 0.00627 0.00595 1.59243 A18 2.29104 -0.00332 0.00000 0.02091 0.02069 2.31173 A19 2.09220 -0.00038 0.00000 -0.01340 -0.01368 2.07851 A20 2.16050 -0.00290 0.00000 0.01405 0.01451 2.17501 A21 2.02321 0.00262 0.00000 0.00044 0.00021 2.02342 A22 2.21379 -0.00107 0.00000 -0.01674 -0.01696 2.19683 A23 2.03783 -0.00080 0.00000 0.01126 0.01142 2.04925 A24 2.01585 0.00215 0.00000 0.00632 0.00641 2.02226 A25 0.92658 -0.00592 0.00000 0.02117 0.02269 0.94927 A26 1.68115 0.00223 0.00000 0.05103 0.05059 1.73174 A27 1.98893 0.01019 0.00000 0.06470 0.06285 2.05178 A28 2.22111 -0.00349 0.00000 -0.00893 -0.01359 2.20752 A29 2.04730 0.00367 0.00000 0.02148 0.01740 2.06470 A30 1.99515 0.00147 0.00000 0.02226 0.01558 2.01073 D1 1.05284 0.00048 0.00000 -0.05389 -0.05469 0.99815 D2 -2.01071 0.00088 0.00000 -0.02171 -0.02241 -2.03312 D3 -3.00448 0.00217 0.00000 -0.06361 -0.06362 -3.06809 D4 0.21516 0.00257 0.00000 -0.03142 -0.03134 0.18382 D5 -0.08765 -0.00274 0.00000 -0.03587 -0.03632 -0.12397 D6 3.13198 -0.00235 0.00000 -0.00368 -0.00404 3.12794 D7 2.80299 0.00396 0.00000 -0.00084 -0.00072 2.80227 D8 0.48633 0.00756 0.00000 0.06980 0.07050 0.55683 D9 -1.61100 0.00064 0.00000 -0.01056 -0.01117 -1.62217 D10 0.86701 0.00076 0.00000 0.03862 0.03878 0.90579 D11 -1.44965 0.00436 0.00000 0.10925 0.10999 -1.33966 D12 2.73620 -0.00256 0.00000 0.02890 0.02833 2.76452 D13 -1.23489 0.00094 0.00000 0.00295 0.00312 -1.23177 D14 2.73164 0.00454 0.00000 0.07359 0.07433 2.80597 D15 0.63430 -0.00239 0.00000 -0.00677 -0.00733 0.62697 D16 -1.17983 0.00548 0.00000 -0.01457 -0.01421 -1.19404 D17 3.10539 0.00207 0.00000 -0.00175 -0.00293 3.10246 D18 -0.32061 0.01193 0.00000 0.17486 0.17460 -0.14601 D19 1.88518 0.00498 0.00000 -0.04590 -0.04550 1.83968 D20 -0.11279 0.00156 0.00000 -0.03307 -0.03422 -0.14701 D21 2.74440 0.01143 0.00000 0.14353 0.14331 2.88771 D22 2.71244 0.00276 0.00000 -0.00946 -0.00803 2.70441 D23 -1.36028 -0.00031 0.00000 -0.01152 -0.01015 -1.37043 D24 0.84830 -0.00184 0.00000 0.01007 0.01147 0.85977 D25 -1.94725 0.00429 0.00000 0.06208 0.06203 -1.88522 D26 0.26321 0.00122 0.00000 0.06003 0.05991 0.32312 D27 2.47179 -0.00031 0.00000 0.08162 0.08153 2.55332 D28 0.20203 0.00949 0.00000 0.11211 0.11130 0.31333 D29 2.41249 0.00642 0.00000 0.11006 0.10918 2.52167 D30 -1.66212 0.00489 0.00000 0.13164 0.13080 -1.53131 D31 1.02523 0.00355 0.00000 -0.03492 -0.03472 0.99051 D32 -1.91723 0.00151 0.00000 -0.04123 -0.04121 -1.95845 D33 -0.15613 -0.00160 0.00000 -0.01965 -0.01976 -0.17589 D34 -3.09859 -0.00364 0.00000 -0.02596 -0.02625 -3.12485 D35 3.12016 0.00428 0.00000 -0.02964 -0.02958 3.09058 D36 0.17770 0.00223 0.00000 -0.03596 -0.03607 0.14163 D37 -1.33839 0.00807 0.00000 -0.00016 -0.00020 -1.33859 D38 -0.17727 0.00904 0.00000 0.12146 0.12103 -0.05623 D39 -3.09403 -0.00054 0.00000 -0.07862 -0.07909 3.11006 D40 1.60624 0.00980 0.00000 0.00661 0.00675 1.61299 D41 2.76736 0.01078 0.00000 0.12824 0.12798 2.89535 D42 -0.14940 0.00120 0.00000 -0.07185 -0.07214 -0.22154 Item Value Threshold Converged? Maximum Force 0.020982 0.000450 NO RMS Force 0.005542 0.000300 NO Maximum Displacement 0.278546 0.001800 NO RMS Displacement 0.068890 0.001200 NO Predicted change in Energy=-1.390854D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.660625 -0.340846 0.230494 2 6 0 -1.181412 0.417868 -0.791208 3 6 0 -0.337941 0.000806 -1.817731 4 6 0 0.429616 0.369488 1.818783 5 6 0 1.052418 -0.446064 0.920067 6 6 0 1.662402 -0.040529 -0.261817 7 1 0 -2.360290 0.016830 0.958776 8 1 0 -1.388475 1.474495 -0.770141 9 1 0 0.922475 -1.507854 1.041247 10 1 0 1.688211 0.954506 -0.655911 11 1 0 2.143672 -0.784165 -0.866871 12 1 0 -1.490448 -1.401528 0.246860 13 1 0 -0.106832 0.753696 -2.549660 14 1 0 0.171552 -0.932196 -1.918015 15 1 0 0.528424 1.434906 1.713801 16 1 0 -0.072748 0.030588 2.701327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359841 0.000000 3 C 2.462000 1.392527 0.000000 4 C 2.719622 3.067541 3.734878 0.000000 5 C 2.801283 2.943610 3.102955 1.364074 0.000000 6 C 3.372694 2.928764 2.534551 2.452911 1.390463 7 H 1.071381 2.147797 3.434988 2.940673 3.444176 8 H 2.090646 1.076930 2.091130 3.350974 3.536002 9 H 2.948158 3.390079 3.469649 2.090905 1.076554 10 H 3.698426 2.922502 2.522829 2.837327 2.202166 11 H 3.984146 3.536494 2.771050 3.388457 2.120918 12 H 1.074372 2.117379 2.749064 3.048620 2.798622 13 H 3.367722 2.087979 1.075163 4.417996 3.849972 14 H 2.884902 2.218756 1.067770 3.965431 3.011139 15 H 3.185189 3.198902 3.908830 1.075128 2.107755 16 H 2.960462 3.684688 4.526931 1.070563 2.160112 6 7 8 9 10 6 C 0.000000 7 H 4.204186 0.000000 8 H 3.444059 2.461375 0.000000 9 H 2.097262 3.620499 4.185215 0.000000 10 H 1.070548 4.458342 3.122409 3.087056 0.000000 11 H 1.072710 4.925470 4.193682 2.378226 1.809676 12 H 3.471531 1.809748 3.052245 2.542549 4.058296 13 H 2.999201 4.234403 2.308430 4.366771 2.617019 14 H 2.400145 3.948012 3.089249 3.106847 2.729983 15 H 2.714015 3.305400 3.137840 3.044247 2.681684 16 H 3.434534 2.875678 3.983353 2.472476 3.902006 11 12 13 14 15 11 H 0.000000 12 H 3.850761 0.000000 13 H 3.203367 3.792085 0.000000 14 H 2.239660 2.769332 1.821731 0.000000 15 H 3.767383 3.777978 4.364023 4.349784 0.000000 16 H 4.278829 3.175727 5.300652 4.724930 1.818990 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 -0.856879 -1.414412 -0.414297 2 6 0 -1.380629 -0.421151 0.352701 3 6 0 -1.630112 0.892322 -0.036760 4 6 0 1.660987 -0.813443 0.419689 5 6 0 1.388631 0.259941 -0.376782 6 6 0 0.837428 1.465949 0.041676 7 1 0 -0.746111 -2.426670 -0.081247 8 1 0 -1.538489 -0.626103 1.398098 9 1 0 1.445298 0.113886 -1.441876 10 1 0 0.506146 1.705053 1.031198 11 1 0 0.701138 2.242400 -0.685824 12 1 0 -0.692971 -1.261549 -1.465031 13 1 0 -2.084575 1.510666 0.716293 14 1 0 -1.348788 1.378269 -0.944970 15 1 0 1.597173 -0.701862 1.487105 16 1 0 2.044621 -1.749322 0.068887 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4889772 3.0339193 2.0927258 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5264751897 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-ts-QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999836 0.006653 -0.006781 0.015430 Ang= 2.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724070. 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) = -231.557669334 A.U. after 14 cycles NFock= 14 Conv=0.75D-08 -V/T= 2.0025 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 0.008861157 0.002209413 0.010434564 2 6 -0.009886653 -0.007313870 -0.010753959 3 6 0.027659715 0.019404109 0.032007280 4 6 -0.011986013 -0.001191786 -0.019781301 5 6 0.008466113 0.002776973 -0.002450155 6 6 -0.024520819 -0.006026628 -0.018006276 7 1 -0.000087857 0.004550986 -0.002371386 8 1 -0.006107446 -0.001421537 -0.002772987 9 1 0.007499495 -0.000239402 0.004866543 10 1 0.011022838 0.005313327 0.015176411 11 1 0.004622714 0.001616226 0.001418655 12 1 0.000608339 0.000905363 0.000019648 13 1 0.005098251 -0.004309494 -0.002631700 14 1 -0.021676242 -0.011006092 -0.005179061 15 1 -0.002662456 -0.000244235 0.000307460 16 1 0.003088864 -0.005023354 -0.000283735 ------------------------------------------------------------------- Cartesian Forces: Max 0.032007280 RMS 0.010685649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017077916 RMS 0.003797612 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 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08685 0.00245 0.01141 0.01489 0.01580 Eigenvalues --- 0.01728 0.02321 0.02374 0.02444 0.02848 Eigenvalues --- 0.03048 0.03254 0.03551 0.04371 0.05805 Eigenvalues --- 0.07461 0.08870 0.09352 0.10354 0.11120 Eigenvalues --- 0.11640 0.12534 0.13566 0.13752 0.15660 Eigenvalues --- 0.15875 0.17048 0.22230 0.34416 0.34436 Eigenvalues --- 0.34437 0.34438 0.34441 0.34442 0.34444 Eigenvalues --- 0.34535 0.34596 0.34607 0.36540 0.37198 Eigenvalues --- 0.38435 0.389401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D37 D39 D19 A16 A1 1 0.27092 0.25857 0.25332 0.25034 0.23780 D40 D42 D16 A10 D3 1 0.23650 0.22416 0.21705 -0.20374 0.18690 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04009 0.11865 -0.00446 -0.08685 2 R2 -0.64160 -0.08442 -0.02810 0.00245 3 R3 0.00257 0.00322 0.00335 0.01141 4 R4 0.00199 -0.00721 0.00796 0.01489 5 R5 -0.02913 -0.09543 -0.00984 0.01580 6 R6 0.00053 0.00059 -0.00831 0.01728 7 R7 0.65719 -0.03120 -0.00052 0.02321 8 R8 -0.00114 0.00546 -0.00043 0.02374 9 R9 -0.00040 -0.00097 -0.00009 0.02444 10 R10 -0.04243 0.09984 0.00096 0.02848 11 R11 -0.00066 -0.00312 0.00063 0.03048 12 R12 -0.00097 0.00175 -0.00185 0.03254 13 R13 0.03024 -0.12260 -0.00079 0.03551 14 R14 0.00055 0.00079 -0.00079 0.04371 15 R15 0.00212 -0.00014 0.00462 0.05805 16 R16 0.00252 0.00548 0.00130 0.07461 17 A1 0.08271 0.23780 0.00278 0.08870 18 A2 0.00520 -0.08971 -0.00125 0.09352 19 A3 0.00108 0.04132 0.00050 0.10354 20 A4 -0.02922 0.02592 -0.00087 0.11120 21 A5 0.00407 -0.09928 -0.00006 0.11640 22 A6 -0.01825 0.01928 -0.00195 0.12534 23 A7 -0.02144 0.07147 -0.00391 0.13566 24 A8 0.00956 -0.04354 -0.00129 0.13752 25 A9 0.01202 -0.02441 0.00358 0.15660 26 A10 -0.07337 -0.20374 0.00221 0.15875 27 A11 -0.01267 0.00147 -0.00930 0.17048 28 A12 -0.00796 -0.01232 -0.00534 0.22230 29 A13 0.02569 0.11197 0.00027 0.34416 30 A14 0.00600 -0.05255 -0.00020 0.34436 31 A15 0.01642 -0.01038 -0.00013 0.34437 32 A16 -0.08337 0.25034 0.00032 0.34438 33 A17 0.00238 -0.08152 -0.00005 0.34441 34 A18 0.02911 -0.02609 -0.00014 0.34442 35 A19 0.00330 0.03808 0.00047 0.34444 36 A20 -0.01309 -0.07253 -0.00051 0.34535 37 A21 0.01595 0.01880 -0.00007 0.34596 38 A22 0.00857 0.04333 -0.00036 0.34607 39 A23 -0.00555 -0.03770 -0.00463 0.36540 40 A24 -0.00210 -0.01032 0.00104 0.37198 41 A25 0.09089 -0.16926 -0.00063 0.38435 42 A26 0.00016 -0.08940 0.00137 0.38940 43 A27 -0.02695 0.05282 0.000001000.00000 44 A28 0.00214 0.00932 0.000001000.00000 45 A29 0.01477 -0.01047 0.000001000.00000 46 A30 -0.01541 -0.00472 0.000001000.00000 47 D1 0.07801 0.04110 0.000001000.00000 48 D2 0.07545 0.00274 0.000001000.00000 49 D3 0.07342 0.18690 0.000001000.00000 50 D4 0.07086 0.14854 0.000001000.00000 51 D5 -0.00436 0.00533 0.000001000.00000 52 D6 -0.00692 -0.03303 0.000001000.00000 53 D7 0.02211 0.11390 0.000001000.00000 54 D8 0.05266 -0.03021 0.000001000.00000 55 D9 0.08708 0.01306 0.000001000.00000 56 D10 -0.06588 0.04339 0.000001000.00000 57 D11 -0.03533 -0.10071 0.000001000.00000 58 D12 -0.00091 -0.05745 0.000001000.00000 59 D13 -0.02598 0.11452 0.000001000.00000 60 D14 0.00458 -0.02959 0.000001000.00000 61 D15 0.03900 0.01367 0.000001000.00000 62 D16 0.07573 0.21705 0.000001000.00000 63 D17 0.04580 0.10595 0.000001000.00000 64 D18 -0.00265 -0.14377 0.000001000.00000 65 D19 0.07817 0.25332 0.000001000.00000 66 D20 0.04824 0.14222 0.000001000.00000 67 D21 -0.00021 -0.10750 0.000001000.00000 68 D22 -0.00079 0.14180 0.000001000.00000 69 D23 0.04639 0.13525 0.000001000.00000 70 D24 0.09523 0.04931 0.000001000.00000 71 D25 -0.07843 -0.05188 0.000001000.00000 72 D26 -0.03125 -0.05843 0.000001000.00000 73 D27 0.01759 -0.14438 0.000001000.00000 74 D28 -0.03660 -0.04693 0.000001000.00000 75 D29 0.01058 -0.05348 0.000001000.00000 76 D30 0.05942 -0.13942 0.000001000.00000 77 D31 -0.06686 0.04729 0.000001000.00000 78 D32 -0.07243 0.07936 0.000001000.00000 79 D33 0.01062 -0.01767 0.000001000.00000 80 D34 0.00506 0.01439 0.000001000.00000 81 D35 -0.05200 0.13650 0.000001000.00000 82 D36 -0.05756 0.16857 0.000001000.00000 83 D37 -0.08031 0.27092 0.000001000.00000 84 D38 0.00729 -0.04542 0.000001000.00000 85 D39 -0.07003 0.25857 0.000001000.00000 86 D40 -0.07518 0.23650 0.000001000.00000 87 D41 0.01242 -0.07983 0.000001000.00000 88 D42 -0.06491 0.22416 0.000001000.00000 RFO step: Lambda0=2.281886789D-04 Lambda=-3.04680915D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.576 Iteration 1 RMS(Cart)= 0.05247690 RMS(Int)= 0.00699807 Iteration 2 RMS(Cart)= 0.01060262 RMS(Int)= 0.00068170 Iteration 3 RMS(Cart)= 0.00001711 RMS(Int)= 0.00068160 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00068160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56973 -0.00140 0.00000 -0.00269 -0.00274 2.56699 R2 6.37347 -0.00164 0.00000 -0.06569 -0.06556 6.30791 R3 2.02462 -0.00004 0.00000 0.00089 0.00089 2.02551 R4 2.03027 -0.00080 0.00000 -0.00186 -0.00186 2.02841 R5 2.63150 -0.00114 0.00000 -0.00263 -0.00264 2.62885 R6 2.03510 -0.00027 0.00000 -0.00025 -0.00025 2.03485 R7 7.05790 -0.01708 0.00000 -0.26558 -0.26567 6.79222 R8 2.03176 -0.00013 0.00000 -0.00125 -0.00125 2.03051 R9 2.01779 -0.00024 0.00000 -0.00222 -0.00222 2.01558 R10 2.57773 -0.00091 0.00000 -0.00157 -0.00155 2.57618 R11 2.03170 -0.00052 0.00000 -0.00065 -0.00065 2.03105 R12 2.02307 -0.00009 0.00000 0.00032 0.00032 2.02340 R13 2.62759 -0.00279 0.00000 -0.00264 -0.00267 2.62492 R14 2.03439 -0.00012 0.00000 -0.00001 -0.00001 2.03438 R15 2.02304 -0.00038 0.00000 -0.00155 -0.00155 2.02149 R16 2.02713 0.00015 0.00000 -0.00050 -0.00050 2.02663 A1 1.03960 0.00051 0.00000 -0.00779 -0.00820 1.03139 A2 2.15868 0.00052 0.00000 0.00729 0.00738 2.16605 A3 2.10187 -0.00211 0.00000 -0.01082 -0.01095 2.09092 A4 2.36446 0.00036 0.00000 0.03750 0.03732 2.40178 A5 1.50482 -0.00157 0.00000 -0.01407 -0.01382 1.49099 A6 2.00719 0.00147 0.00000 -0.00010 -0.00024 2.00696 A7 2.21456 -0.00259 0.00000 -0.01318 -0.01353 2.20103 A8 2.05440 -0.00019 0.00000 0.00034 0.00032 2.05472 A9 2.00947 0.00266 0.00000 0.01040 0.01045 2.01991 A10 0.89843 0.00143 0.00000 0.01214 0.01259 0.91102 A11 2.00678 0.00290 0.00000 0.01105 0.00978 2.01656 A12 2.23948 -0.00194 0.00000 -0.00854 -0.01080 2.22867 A13 2.15260 0.00272 0.00000 0.03598 0.03559 2.18819 A14 1.65052 0.00292 0.00000 0.03065 0.03036 1.68088 A15 2.03239 0.00005 0.00000 0.00823 0.00541 2.03779 A16 0.91891 0.00231 0.00000 0.02528 0.02458 0.94350 A17 1.59243 -0.00169 0.00000 -0.02716 -0.02681 1.56562 A18 2.31173 0.00003 0.00000 0.02425 0.02415 2.33588 A19 2.07851 -0.00152 0.00000 -0.00957 -0.00943 2.06908 A20 2.17501 0.00036 0.00000 0.00927 0.00872 2.18374 A21 2.02342 0.00097 0.00000 -0.00243 -0.00230 2.02112 A22 2.19683 -0.00360 0.00000 -0.01649 -0.01639 2.18044 A23 2.04925 0.00112 0.00000 0.00573 0.00557 2.05482 A24 2.02226 0.00257 0.00000 0.00774 0.00764 2.02990 A25 0.94927 -0.00070 0.00000 -0.00875 -0.00755 0.94173 A26 1.73174 0.00244 0.00000 0.01910 0.01763 1.74937 A27 2.05178 0.00564 0.00000 0.07200 0.07113 2.12291 A28 2.20752 -0.00218 0.00000 -0.01202 -0.01313 2.19439 A29 2.06470 0.00152 0.00000 0.00424 0.00335 2.06805 A30 2.01073 0.00087 0.00000 0.01008 0.00648 2.01721 D1 0.99815 -0.00186 0.00000 -0.05063 -0.05032 0.94783 D2 -2.03312 -0.00068 0.00000 -0.02328 -0.02298 -2.05611 D3 -3.06809 -0.00134 0.00000 -0.00948 -0.00943 -3.07752 D4 0.18382 -0.00016 0.00000 0.01787 0.01791 0.20173 D5 -0.12397 -0.00198 0.00000 -0.03250 -0.03234 -0.15631 D6 3.12794 -0.00080 0.00000 -0.00514 -0.00500 3.12294 D7 2.80227 0.00242 0.00000 0.05506 0.05491 2.85718 D8 0.55683 0.00689 0.00000 0.08232 0.08290 0.63973 D9 -1.62217 0.00079 0.00000 0.01491 0.01410 -1.60807 D10 0.90579 0.00133 0.00000 0.06166 0.06168 0.96746 D11 -1.33966 0.00579 0.00000 0.08892 0.08967 -1.24999 D12 2.76452 -0.00031 0.00000 0.02151 0.02087 2.78539 D13 -1.23177 0.00069 0.00000 0.05685 0.05676 -1.17501 D14 2.80597 0.00515 0.00000 0.08412 0.08475 2.89072 D15 0.62697 -0.00094 0.00000 0.01670 0.01595 0.64292 D16 -1.19404 0.00209 0.00000 0.06701 0.06759 -1.12645 D17 3.10246 0.00028 0.00000 0.02609 0.02637 3.12883 D18 -0.14601 0.01219 0.00000 0.15283 0.15282 0.00681 D19 1.83968 0.00079 0.00000 0.03975 0.04021 1.87989 D20 -0.14701 -0.00102 0.00000 -0.00116 -0.00100 -0.14801 D21 2.88771 0.01089 0.00000 0.12558 0.12544 3.01315 D22 2.70441 0.00169 0.00000 0.06538 0.06542 2.76983 D23 -1.37043 -0.00005 0.00000 0.06403 0.06397 -1.30646 D24 0.85977 -0.00052 0.00000 0.04625 0.04613 0.90590 D25 -1.88522 0.00458 0.00000 0.06172 0.06138 -1.82383 D26 0.32312 0.00284 0.00000 0.06037 0.05994 0.38306 D27 2.55332 0.00237 0.00000 0.04260 0.04209 2.59542 D28 0.31333 0.00876 0.00000 0.12007 0.12032 0.43365 D29 2.52167 0.00702 0.00000 0.11872 0.11888 2.64055 D30 -1.53131 0.00655 0.00000 0.10094 0.10103 -1.43028 D31 0.99051 -0.00018 0.00000 -0.03807 -0.03812 0.95239 D32 -1.95845 -0.00109 0.00000 -0.01974 -0.01981 -1.97826 D33 -0.17589 -0.00130 0.00000 -0.02933 -0.02912 -0.20501 D34 -3.12485 -0.00221 0.00000 -0.01101 -0.01081 -3.13566 D35 3.09058 0.00050 0.00000 -0.00190 -0.00175 3.08883 D36 0.14163 -0.00041 0.00000 0.01642 0.01656 0.15818 D37 -1.33859 0.00363 0.00000 0.10306 0.10319 -1.23540 D38 -0.05623 0.00890 0.00000 0.13616 0.13601 0.07978 D39 3.11006 -0.00245 0.00000 0.01642 0.01673 3.12679 D40 1.61299 0.00439 0.00000 0.08484 0.08496 1.69795 D41 2.89535 0.00966 0.00000 0.11794 0.11778 3.01313 D42 -0.22154 -0.00168 0.00000 -0.00181 -0.00150 -0.22304 Item Value Threshold Converged? Maximum Force 0.017078 0.000450 NO RMS Force 0.003798 0.000300 NO Maximum Displacement 0.186050 0.001800 NO RMS Displacement 0.058487 0.001200 NO Predicted change in Energy=-1.670513D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.634527 -0.296639 0.276276 2 6 0 -1.166143 0.437856 -0.766010 3 6 0 -0.301095 -0.008097 -1.760021 4 6 0 0.368656 0.327985 1.755289 5 6 0 1.052292 -0.465614 0.882760 6 6 0 1.643094 -0.027416 -0.295543 7 1 0 -2.345169 0.062937 0.993606 8 1 0 -1.380254 1.493137 -0.771497 9 1 0 0.977144 -1.531856 1.010951 10 1 0 1.695166 0.987925 -0.628234 11 1 0 2.169037 -0.740263 -0.900004 12 1 0 -1.455193 -1.354506 0.306635 13 1 0 -0.048693 0.715378 -2.513298 14 1 0 0.122569 -0.981020 -1.867535 15 1 0 0.429970 1.394366 1.635969 16 1 0 -0.126853 -0.014173 2.640656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358391 0.000000 3 C 2.451082 1.391129 0.000000 4 C 2.567173 2.953749 3.594290 0.000000 5 C 2.759597 2.907947 3.004208 1.363255 0.000000 6 C 3.338002 2.886109 2.434119 2.440576 1.389050 7 H 1.071854 2.151027 3.430124 2.831123 3.440115 8 H 2.089445 1.076797 2.096537 3.286474 3.534197 9 H 2.980995 3.410430 3.410868 2.093635 1.076547 10 H 3.681725 2.916959 2.501611 2.806481 2.192981 11 H 4.005937 3.539681 2.716108 3.381287 2.121508 12 H 1.073389 2.108715 2.723201 2.873290 2.722045 13 H 3.364636 2.092541 1.074500 4.306401 3.760335 14 H 2.855116 2.210733 1.066597 3.859910 2.948584 15 H 2.995066 3.038420 3.746213 1.074787 2.100984 16 H 2.818361 3.590240 4.404129 1.070735 2.164343 6 7 8 9 10 6 C 0.000000 7 H 4.192411 0.000000 8 H 3.417491 2.468222 0.000000 9 H 2.100894 3.685299 4.229069 0.000000 10 H 1.069726 4.450874 3.119931 3.090596 0.000000 11 H 1.072446 4.960740 4.195480 2.387253 1.812470 12 H 3.423911 1.809179 3.045825 2.538460 4.035558 13 H 2.886576 4.242389 2.326335 4.303804 2.582400 14 H 2.385899 3.919911 3.095356 3.052769 2.808144 15 H 2.687726 3.144318 3.013729 3.041846 2.625364 16 H 3.428432 2.763990 3.935197 2.485581 3.874222 11 12 13 14 15 11 H 0.000000 12 H 3.868890 0.000000 13 H 3.104824 3.770237 0.000000 14 H 2.276425 2.712165 1.823213 0.000000 15 H 3.743281 3.588491 4.231615 4.243995 0.000000 16 H 4.281890 3.001438 5.205919 4.617443 1.817534 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 -0.838654 -1.397691 -0.397767 2 6 0 -1.371763 -0.388481 0.338791 3 6 0 -1.533116 0.930428 -0.073135 4 6 0 1.542053 -0.868172 0.403620 5 6 0 1.377617 0.246204 -0.364230 6 6 0 0.840495 1.447113 0.081616 7 1 0 -0.780818 -2.416179 -0.068818 8 1 0 -1.584280 -0.583578 1.376222 9 1 0 1.495810 0.142654 -1.429246 10 1 0 0.555786 1.668408 1.088732 11 1 0 0.771288 2.264393 -0.609327 12 1 0 -0.629730 -1.245060 -1.439506 13 1 0 -1.986994 1.587939 0.645352 14 1 0 -1.275403 1.355027 -1.017025 15 1 0 1.421580 -0.780887 1.468060 16 1 0 1.912968 -1.809125 0.052188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4862285 3.2499802 2.1811338 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 223.0733175329 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-ts-QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 -0.002747 0.008595 0.013379 Ang= -1.85 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724169. 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) = -231.574534349 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0023 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 0.010251994 0.000594463 0.013588349 2 6 -0.009209757 -0.003977576 -0.014234280 3 6 0.024556912 0.016975254 0.029959690 4 6 -0.014774817 -0.000224149 -0.018239022 5 6 0.011897400 0.001038360 -0.001501349 6 6 -0.023183807 -0.005575103 -0.015756134 7 1 -0.000343061 0.004558144 -0.003025502 8 1 -0.004664942 -0.001228580 -0.002865356 9 1 0.006396766 0.000224784 0.003995714 10 1 0.009397830 0.004150192 0.013413808 11 1 0.003885904 0.001726846 0.000693849 12 1 -0.000575761 0.000051127 0.000418712 13 1 0.004841117 -0.004302612 -0.002520327 14 1 -0.019826448 -0.008816125 -0.005060700 15 1 -0.002952934 -0.000020116 0.000904231 16 1 0.004303604 -0.005174909 0.000228317 ------------------------------------------------------------------- Cartesian Forces: Max 0.029959690 RMS 0.010121634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014591759 RMS 0.003445547 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 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08690 0.00244 0.01113 0.01466 0.01577 Eigenvalues --- 0.01697 0.02298 0.02321 0.02448 0.02748 Eigenvalues --- 0.02941 0.03204 0.03529 0.04487 0.05693 Eigenvalues --- 0.07325 0.08637 0.09244 0.10273 0.11503 Eigenvalues --- 0.11609 0.12509 0.13458 0.13649 0.15605 Eigenvalues --- 0.15824 0.17030 0.22185 0.34416 0.34436 Eigenvalues --- 0.34437 0.34438 0.34441 0.34442 0.34444 Eigenvalues --- 0.34535 0.34596 0.34607 0.36457 0.37233 Eigenvalues --- 0.38410 0.389401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D37 D39 D19 A16 D40 1 0.27277 0.25843 0.25566 0.24934 0.23568 A1 D42 D16 A10 D3 1 0.23346 0.22134 0.22132 -0.20442 0.18639 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03839 0.11873 -0.00078 -0.08690 2 R2 -0.64331 -0.08280 -0.02794 0.00244 3 R3 0.00233 0.00320 0.00406 0.01113 4 R4 0.00182 -0.00709 0.00729 0.01466 5 R5 -0.02887 -0.09565 -0.00719 0.01577 6 R6 0.00039 0.00057 -0.00381 0.01697 7 R7 0.65906 -0.03805 0.00043 0.02298 8 R8 -0.00129 0.00547 0.00087 0.02321 9 R9 -0.00062 -0.00074 0.00269 0.02448 10 R10 -0.04060 0.10063 0.00008 0.02748 11 R11 -0.00083 -0.00310 0.00143 0.02941 12 R12 -0.00119 0.00176 -0.00138 0.03204 13 R13 0.03036 -0.12329 -0.00091 0.03529 14 R14 0.00040 0.00078 -0.00060 0.04487 15 R15 0.00191 -0.00002 0.00273 0.05693 16 R16 0.00232 0.00557 0.00051 0.07325 17 A1 0.08068 0.23346 0.00172 0.08637 18 A2 0.00374 -0.09286 -0.00054 0.09244 19 A3 0.00129 0.04069 0.00056 0.10273 20 A4 -0.02790 0.02581 -0.00034 0.11503 21 A5 0.00289 -0.09559 0.00102 0.11609 22 A6 -0.01794 0.01981 -0.00105 0.12509 23 A7 -0.01606 0.06877 -0.00336 0.13458 24 A8 0.00814 -0.04169 0.00024 0.13649 25 A9 0.00812 -0.02280 0.00265 0.15605 26 A10 -0.07301 -0.20442 0.00204 0.15824 27 A11 -0.01192 0.00925 -0.00616 0.17030 28 A12 -0.00306 0.00048 -0.00400 0.22185 29 A13 0.02281 0.11548 0.00007 0.34416 30 A14 0.00299 -0.06163 -0.00026 0.34436 31 A15 0.01583 -0.00587 -0.00021 0.34437 32 A16 -0.08209 0.24934 0.00019 0.34438 33 A17 0.00138 -0.08305 0.00037 0.34441 34 A18 0.02829 -0.02319 -0.00018 0.34442 35 A19 0.00249 0.03877 0.00075 0.34444 36 A20 -0.01145 -0.07615 0.00021 0.34535 37 A21 0.01669 0.01822 -0.00009 0.34596 38 A22 0.00806 0.04174 -0.00017 0.34607 39 A23 -0.00607 -0.03698 -0.00355 0.36457 40 A24 -0.00122 -0.01040 0.00017 0.37233 41 A25 0.08662 -0.16975 0.00325 0.38410 42 A26 0.00176 -0.08974 -0.00003 0.38940 43 A27 -0.02594 0.05351 0.000001000.00000 44 A28 -0.00144 0.01686 0.000001000.00000 45 A29 0.01171 0.00165 0.000001000.00000 46 A30 -0.01563 0.00390 0.000001000.00000 47 D1 0.07505 0.04456 0.000001000.00000 48 D2 0.07241 0.00809 0.000001000.00000 49 D3 0.07103 0.18639 0.000001000.00000 50 D4 0.06839 0.14992 0.000001000.00000 51 D5 -0.00411 0.00675 0.000001000.00000 52 D6 -0.00675 -0.02972 0.000001000.00000 53 D7 0.01796 0.12078 0.000001000.00000 54 D8 0.04916 -0.02523 0.000001000.00000 55 D9 0.08795 0.01443 0.000001000.00000 56 D10 -0.07230 0.04449 0.000001000.00000 57 D11 -0.04111 -0.10153 0.000001000.00000 58 D12 -0.00231 -0.06186 0.000001000.00000 59 D13 -0.03013 0.11660 0.000001000.00000 60 D14 0.00106 -0.02942 0.000001000.00000 61 D15 0.03986 0.01025 0.000001000.00000 62 D16 0.07307 0.22132 0.000001000.00000 63 D17 0.04752 0.11081 0.000001000.00000 64 D18 -0.00673 -0.13599 0.000001000.00000 65 D19 0.07571 0.25566 0.000001000.00000 66 D20 0.05016 0.14515 0.000001000.00000 67 D21 -0.00409 -0.10164 0.000001000.00000 68 D22 -0.00315 0.14149 0.000001000.00000 69 D23 0.04344 0.13385 0.000001000.00000 70 D24 0.09120 0.04654 0.000001000.00000 71 D25 -0.08130 -0.05315 0.000001000.00000 72 D26 -0.03471 -0.06079 0.000001000.00000 73 D27 0.01305 -0.14809 0.000001000.00000 74 D28 -0.03920 -0.03995 0.000001000.00000 75 D29 0.00739 -0.04759 0.000001000.00000 76 D30 0.05515 -0.13490 0.000001000.00000 77 D31 -0.06621 0.04031 0.000001000.00000 78 D32 -0.07038 0.07483 0.000001000.00000 79 D33 0.00912 -0.01966 0.000001000.00000 80 D34 0.00495 0.01486 0.000001000.00000 81 D35 -0.05560 0.13473 0.000001000.00000 82 D36 -0.05977 0.16925 0.000001000.00000 83 D37 -0.07941 0.27277 0.000001000.00000 84 D38 0.00554 -0.04064 0.000001000.00000 85 D39 -0.06659 0.25843 0.000001000.00000 86 D40 -0.07584 0.23568 0.000001000.00000 87 D41 0.00911 -0.07772 0.000001000.00000 88 D42 -0.06302 0.22134 0.000001000.00000 RFO step: Lambda0=6.964269465D-06 Lambda=-2.88660866D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.626 Iteration 1 RMS(Cart)= 0.05278994 RMS(Int)= 0.00637927 Iteration 2 RMS(Cart)= 0.00912650 RMS(Int)= 0.00096136 Iteration 3 RMS(Cart)= 0.00001322 RMS(Int)= 0.00096130 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00096130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56699 0.00278 0.00000 0.00892 0.00884 2.57583 R2 6.30791 -0.00220 0.00000 -0.07048 -0.07032 6.23759 R3 2.02551 -0.00027 0.00000 -0.00014 -0.00014 2.02537 R4 2.02841 -0.00013 0.00000 -0.00002 -0.00002 2.02839 R5 2.62885 -0.00213 0.00000 -0.00298 -0.00298 2.62587 R6 2.03485 -0.00026 0.00000 -0.00064 -0.00064 2.03421 R7 6.79222 -0.01459 0.00000 -0.25687 -0.25698 6.53525 R8 2.03051 0.00001 0.00000 -0.00102 -0.00102 2.02949 R9 2.01558 0.00068 0.00000 0.00158 0.00158 2.01715 R10 2.57618 0.00150 0.00000 0.00495 0.00499 2.58116 R11 2.03105 -0.00029 0.00000 -0.00048 -0.00048 2.03058 R12 2.02340 -0.00015 0.00000 0.00005 0.00005 2.02345 R13 2.62492 -0.00275 0.00000 -0.00010 -0.00015 2.62477 R14 2.03438 -0.00019 0.00000 -0.00048 -0.00048 2.03390 R15 2.02149 0.00022 0.00000 0.00047 0.00047 2.02195 R16 2.02663 0.00037 0.00000 0.00062 0.00062 2.02725 A1 1.03139 0.00064 0.00000 -0.00888 -0.00911 1.02229 A2 2.16605 0.00002 0.00000 0.00533 0.00540 2.17146 A3 2.09092 -0.00114 0.00000 -0.01082 -0.01091 2.08001 A4 2.40178 0.00049 0.00000 0.03281 0.03268 2.43446 A5 1.49099 -0.00075 0.00000 -0.00158 -0.00158 1.48942 A6 2.00696 0.00085 0.00000 -0.00073 -0.00118 2.00578 A7 2.20103 -0.00215 0.00000 -0.01813 -0.01836 2.18268 A8 2.05472 0.00040 0.00000 0.00498 0.00463 2.05935 A9 2.01991 0.00153 0.00000 0.00830 0.00803 2.02794 A10 0.91102 0.00092 0.00000 0.02112 0.02187 0.93289 A11 2.01656 0.00250 0.00000 0.01540 0.01309 2.02965 A12 2.22867 -0.00241 0.00000 -0.02220 -0.02580 2.20288 A13 2.18819 0.00292 0.00000 0.04235 0.04157 2.22977 A14 1.68088 0.00228 0.00000 0.03406 0.03430 1.71518 A15 2.03779 -0.00025 0.00000 0.00429 -0.00005 2.03775 A16 0.94350 0.00263 0.00000 0.02545 0.02484 0.96834 A17 1.56562 -0.00174 0.00000 -0.02459 -0.02431 1.54132 A18 2.33588 0.00077 0.00000 0.03477 0.03481 2.37069 A19 2.06908 -0.00095 0.00000 -0.00959 -0.00963 2.05945 A20 2.18374 -0.00004 0.00000 0.00582 0.00491 2.18865 A21 2.02112 0.00065 0.00000 -0.00199 -0.00193 2.01918 A22 2.18044 -0.00290 0.00000 -0.01964 -0.01993 2.16051 A23 2.05482 0.00094 0.00000 0.00632 0.00627 2.06109 A24 2.02990 0.00189 0.00000 0.00807 0.00801 2.03791 A25 0.94173 -0.00048 0.00000 0.00625 0.00752 0.94924 A26 1.74937 0.00095 0.00000 0.01000 0.00868 1.75805 A27 2.12291 0.00545 0.00000 0.08117 0.08018 2.20309 A28 2.19439 -0.00256 0.00000 -0.02454 -0.02639 2.16800 A29 2.06805 0.00143 0.00000 0.00776 0.00561 2.07366 A30 2.01721 0.00042 0.00000 0.00584 0.00133 2.01854 D1 0.94783 -0.00224 0.00000 -0.05990 -0.05981 0.88802 D2 -2.05611 -0.00048 0.00000 -0.01650 -0.01634 -2.07245 D3 -3.07752 -0.00140 0.00000 -0.02421 -0.02427 -3.10179 D4 0.20173 0.00037 0.00000 0.01919 0.01920 0.22093 D5 -0.15631 -0.00281 0.00000 -0.05954 -0.05940 -0.21571 D6 3.12294 -0.00105 0.00000 -0.01614 -0.01593 3.10701 D7 2.85718 0.00210 0.00000 0.05140 0.05094 2.90812 D8 0.63973 0.00596 0.00000 0.09255 0.09317 0.73290 D9 -1.60807 0.00053 0.00000 0.01614 0.01551 -1.59256 D10 0.96746 0.00160 0.00000 0.06066 0.06047 1.02793 D11 -1.24999 0.00546 0.00000 0.10181 0.10270 -1.14729 D12 2.78539 0.00002 0.00000 0.02541 0.02504 2.81043 D13 -1.17501 0.00087 0.00000 0.04381 0.04335 -1.13166 D14 2.89072 0.00473 0.00000 0.08496 0.08559 2.97631 D15 0.64292 -0.00071 0.00000 0.00855 0.00792 0.65084 D16 -1.12645 0.00288 0.00000 0.07383 0.07483 -1.05163 D17 3.12883 0.00059 0.00000 0.02637 0.02681 -3.12754 D18 0.00681 0.01094 0.00000 0.18633 0.18573 0.19254 D19 1.87989 0.00107 0.00000 0.03102 0.03187 1.91176 D20 -0.14801 -0.00122 0.00000 -0.01645 -0.01615 -0.16416 D21 3.01315 0.00913 0.00000 0.14351 0.14277 -3.12726 D22 2.76983 0.00192 0.00000 0.06556 0.06582 2.83565 D23 -1.30646 0.00079 0.00000 0.06108 0.06112 -1.24534 D24 0.90590 0.00026 0.00000 0.05334 0.05318 0.95908 D25 -1.82383 0.00397 0.00000 0.07093 0.07067 -1.75316 D26 0.38306 0.00284 0.00000 0.06646 0.06596 0.44902 D27 2.59542 0.00232 0.00000 0.05871 0.05803 2.65345 D28 0.43365 0.00804 0.00000 0.14210 0.14267 0.57632 D29 2.64055 0.00692 0.00000 0.13763 0.13796 2.77851 D30 -1.43028 0.00639 0.00000 0.12988 0.13003 -1.30025 D31 0.95239 -0.00148 0.00000 -0.05561 -0.05563 0.89676 D32 -1.97826 -0.00132 0.00000 -0.02646 -0.02658 -2.00484 D33 -0.20501 -0.00219 0.00000 -0.05095 -0.05078 -0.25579 D34 -3.13566 -0.00202 0.00000 -0.02181 -0.02173 3.12580 D35 3.08883 0.00050 0.00000 -0.00365 -0.00351 3.08533 D36 0.15818 0.00067 0.00000 0.02549 0.02554 0.18373 D37 -1.23540 0.00472 0.00000 0.11294 0.11292 -1.12248 D38 0.07978 0.00816 0.00000 0.15735 0.15680 0.23658 D39 3.12679 -0.00125 0.00000 0.01193 0.01230 3.13909 D40 1.69795 0.00447 0.00000 0.08404 0.08409 1.78204 D41 3.01313 0.00790 0.00000 0.12845 0.12797 3.14110 D42 -0.22304 -0.00151 0.00000 -0.01697 -0.01653 -0.23957 Item Value Threshold Converged? Maximum Force 0.014592 0.000450 NO RMS Force 0.003446 0.000300 NO Maximum Displacement 0.172603 0.001800 NO RMS Displacement 0.057391 0.001200 NO Predicted change in Energy=-1.733958D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.612931 -0.254169 0.317512 2 6 0 -1.153876 0.458269 -0.750037 3 6 0 -0.258127 -0.016089 -1.700545 4 6 0 0.312101 0.285489 1.697065 5 6 0 1.060451 -0.483483 0.851891 6 6 0 1.614361 -0.014747 -0.332469 7 1 0 -2.330753 0.109899 1.025248 8 1 0 -1.368358 1.512604 -0.783739 9 1 0 1.046628 -1.550594 0.991495 10 1 0 1.688687 1.020171 -0.593739 11 1 0 2.191312 -0.688632 -0.935669 12 1 0 -1.437687 -1.312494 0.354696 13 1 0 0.019434 0.671447 -2.477492 14 1 0 0.057215 -1.028869 -1.819906 15 1 0 0.338633 1.351639 1.565740 16 1 0 -0.167090 -0.060440 2.589948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363070 0.000000 3 C 2.442280 1.389550 0.000000 4 C 2.429021 2.857840 3.458304 0.000000 5 C 2.735894 2.890729 2.910676 1.365894 0.000000 6 C 3.300789 2.839233 2.319018 2.430027 1.388970 7 H 1.071777 2.158249 3.426603 2.732553 3.447089 8 H 2.096201 1.076458 2.100012 3.237922 3.543834 9 H 3.034505 3.451185 3.362168 2.099657 1.076293 10 H 3.654449 2.901780 2.467577 2.771738 2.178417 11 H 4.028831 3.541203 2.652753 3.378111 2.125159 12 H 1.073380 2.106321 2.701119 2.723465 2.678648 13 H 3.366516 2.099096 1.073961 4.202565 3.674558 14 H 2.821011 2.196119 1.067431 3.763189 2.905585 15 H 2.818739 2.896294 3.591020 1.074535 2.097206 16 H 2.700361 3.521123 4.291688 1.070762 2.169485 6 7 8 9 10 6 C 0.000000 7 H 4.174070 0.000000 8 H 3.381281 2.483187 0.000000 9 H 2.105713 3.763652 4.285650 0.000000 10 H 1.069972 4.427823 3.102276 3.087724 0.000000 11 H 1.072774 4.993187 4.188051 2.401508 1.813713 12 H 3.386937 1.808428 3.046641 2.575660 4.014358 13 H 2.759670 4.255339 2.345702 4.245759 2.540972 14 H 2.380255 3.885111 3.092731 3.025741 2.892014 15 H 2.664149 2.993271 2.908570 3.042033 2.568243 16 H 3.422890 2.675583 3.911429 2.499744 3.840246 11 12 13 14 15 11 H 0.000000 12 H 3.901778 0.000000 13 H 2.990667 3.752401 0.000000 14 H 2.334953 2.654066 1.823436 0.000000 15 H 3.721850 3.423382 4.112454 4.148326 0.000000 16 H 4.287966 2.859792 5.123417 4.520507 1.816239 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 -0.853587 -1.368942 -0.379472 2 6 0 -1.378001 -0.326204 0.324551 3 6 0 -1.410069 0.993645 -0.108831 4 6 0 1.411731 -0.943260 0.386862 5 6 0 1.382205 0.207565 -0.348254 6 6 0 0.860474 1.407938 0.116653 7 1 0 -0.865483 -2.388903 -0.050468 8 1 0 -1.645914 -0.495121 1.353361 9 1 0 1.571857 0.138634 -1.405461 10 1 0 0.627069 1.605590 1.141980 11 1 0 0.880192 2.264683 -0.528672 12 1 0 -0.609616 -1.230706 -1.415578 13 1 0 -1.845913 1.705691 0.566759 14 1 0 -1.187820 1.339561 -1.093898 15 1 0 1.236850 -0.870792 1.444591 16 1 0 1.762259 -1.893095 0.038333 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4926266 3.4623302 2.2641899 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 225.4394050851 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-ts-QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999688 -0.001488 0.009323 0.023108 Ang= -2.86 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724329. 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) = -231.591435233 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012479070 0.000988548 0.009413947 2 6 -0.010502809 -0.002878127 -0.009919599 3 6 0.022582468 0.010802407 0.025381175 4 6 -0.012796380 -0.000678200 -0.017777834 5 6 0.010341883 0.000649767 0.002072729 6 6 -0.020731221 -0.002799651 -0.014148392 7 1 -0.000828834 0.004769050 -0.003321605 8 1 -0.003574368 -0.000898169 -0.001967272 9 1 0.004815175 0.000384514 0.003165293 10 1 0.007821463 0.002668795 0.010815236 11 1 0.002677873 0.001617128 0.000227536 12 1 -0.001563025 -0.000046059 0.000624919 13 1 0.004046090 -0.004026623 -0.002345170 14 1 -0.016758172 -0.005486149 -0.004730052 15 1 -0.003095040 0.000022912 0.001683565 16 1 0.005085827 -0.005090143 0.000825524 ------------------------------------------------------------------- Cartesian Forces: Max 0.025381175 RMS 0.008758787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011923791 RMS 0.002894153 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 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08565 0.00514 0.01073 0.01482 0.01579 Eigenvalues --- 0.01685 0.02265 0.02287 0.02463 0.02639 Eigenvalues --- 0.02854 0.03158 0.03535 0.04632 0.05599 Eigenvalues --- 0.07182 0.08384 0.09095 0.10025 0.11377 Eigenvalues --- 0.12087 0.12459 0.13316 0.13640 0.15520 Eigenvalues --- 0.15729 0.17067 0.22105 0.34416 0.34436 Eigenvalues --- 0.34437 0.34438 0.34441 0.34442 0.34446 Eigenvalues --- 0.34537 0.34596 0.34607 0.36430 0.37292 Eigenvalues --- 0.38410 0.389391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D37 D39 D19 A16 A1 1 0.26217 0.25735 0.25383 0.24509 0.22954 D40 D42 D16 A10 D3 1 0.22480 0.21997 0.21733 -0.20844 0.18840 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03659 0.11659 -0.00402 -0.08565 2 R2 -0.64654 -0.07387 0.02392 0.00514 3 R3 0.00212 0.00325 0.00427 0.01073 4 R4 0.00163 -0.00708 0.00628 0.01482 5 R5 -0.02818 -0.09560 -0.00590 0.01579 6 R6 0.00025 0.00063 -0.00314 0.01685 7 R7 0.65915 -0.01742 -0.00049 0.02265 8 R8 -0.00146 0.00562 0.00088 0.02287 9 R9 -0.00088 -0.00064 0.00360 0.02463 10 R10 -0.03852 0.10024 0.00081 0.02639 11 R11 -0.00100 -0.00308 -0.00146 0.02854 12 R12 -0.00141 0.00182 -0.00019 0.03158 13 R13 0.02974 -0.12449 -0.00026 0.03535 14 R14 0.00025 0.00084 -0.00027 0.04632 15 R15 0.00168 0.00010 0.00147 0.05599 16 R16 0.00211 0.00563 0.00008 0.07182 17 A1 0.07874 0.22954 0.00124 0.08384 18 A2 0.00267 -0.09618 -0.00020 0.09095 19 A3 0.00031 0.03977 0.00070 0.10025 20 A4 -0.02607 0.02282 -0.00112 0.11377 21 A5 0.00190 -0.09133 -0.00027 0.12087 22 A6 -0.01753 0.01979 -0.00055 0.12459 23 A7 -0.01149 0.06707 -0.00162 0.13316 24 A8 0.00774 -0.04000 -0.00057 0.13640 25 A9 0.00402 -0.02088 0.00080 0.15520 26 A10 -0.07326 -0.20844 0.00071 0.15729 27 A11 -0.01067 0.01668 -0.00275 0.17067 28 A12 0.00320 0.02059 -0.00319 0.22105 29 A13 0.02025 0.11665 0.00017 0.34416 30 A14 -0.00058 -0.07845 -0.00013 0.34436 31 A15 0.01588 0.00019 -0.00011 0.34437 32 A16 -0.08030 0.24509 0.00005 0.34438 33 A17 0.00002 -0.08175 -0.00019 0.34441 34 A18 0.02701 -0.02199 0.00010 0.34442 35 A19 0.00224 0.03954 0.00084 0.34446 36 A20 -0.00904 -0.08181 0.00033 0.34537 37 A21 0.01724 0.01775 -0.00001 0.34596 38 A22 0.00756 0.03961 -0.00001 0.34607 39 A23 -0.00714 -0.03576 -0.00077 0.36430 40 A24 0.00015 -0.01036 0.00056 0.37292 41 A25 0.08212 -0.17247 0.00011 0.38410 42 A26 0.00429 -0.09270 0.00039 0.38939 43 A27 -0.02402 0.04652 0.000001000.00000 44 A28 -0.00554 0.02999 0.000001000.00000 45 A29 0.00868 0.01533 0.000001000.00000 46 A30 -0.01601 0.01421 0.000001000.00000 47 D1 0.07171 0.05409 0.000001000.00000 48 D2 0.06931 0.01497 0.000001000.00000 49 D3 0.06857 0.18840 0.000001000.00000 50 D4 0.06617 0.14928 0.000001000.00000 51 D5 -0.00433 0.01506 0.000001000.00000 52 D6 -0.00674 -0.02406 0.000001000.00000 53 D7 0.01461 0.12054 0.000001000.00000 54 D8 0.04646 -0.03136 0.000001000.00000 55 D9 0.08918 0.01204 0.000001000.00000 56 D10 -0.07789 0.03975 0.000001000.00000 57 D11 -0.04604 -0.11215 0.000001000.00000 58 D12 -0.00332 -0.06875 0.000001000.00000 59 D13 -0.03312 0.11436 0.000001000.00000 60 D14 -0.00127 -0.03754 0.000001000.00000 61 D15 0.04145 0.00586 0.000001000.00000 62 D16 0.07004 0.21733 0.000001000.00000 63 D17 0.04985 0.11280 0.000001000.00000 64 D18 -0.00924 -0.14386 0.000001000.00000 65 D19 0.07279 0.25383 0.000001000.00000 66 D20 0.05259 0.14930 0.000001000.00000 67 D21 -0.00649 -0.10737 0.000001000.00000 68 D22 -0.00551 0.13383 0.000001000.00000 69 D23 0.04077 0.12554 0.000001000.00000 70 D24 0.08791 0.03556 0.000001000.00000 71 D25 -0.08429 -0.06184 0.000001000.00000 72 D26 -0.03802 -0.07013 0.000001000.00000 73 D27 0.00913 -0.16011 0.000001000.00000 74 D28 -0.04110 -0.04706 0.000001000.00000 75 D29 0.00518 -0.05534 0.000001000.00000 76 D30 0.05232 -0.14533 0.000001000.00000 77 D31 -0.06561 0.03868 0.000001000.00000 78 D32 -0.06839 0.07314 0.000001000.00000 79 D33 0.00785 -0.01682 0.000001000.00000 80 D34 0.00507 0.01764 0.000001000.00000 81 D35 -0.05894 0.13231 0.000001000.00000 82 D36 -0.06171 0.16677 0.000001000.00000 83 D37 -0.07626 0.26217 0.000001000.00000 84 D38 0.00478 -0.04928 0.000001000.00000 85 D39 -0.06315 0.25735 0.000001000.00000 86 D40 -0.07446 0.22480 0.000001000.00000 87 D41 0.00658 -0.08666 0.000001000.00000 88 D42 -0.06135 0.21997 0.000001000.00000 RFO step: Lambda0=1.880412782D-04 Lambda=-2.33197747D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.655 Iteration 1 RMS(Cart)= 0.05510821 RMS(Int)= 0.00503334 Iteration 2 RMS(Cart)= 0.00700780 RMS(Int)= 0.00084321 Iteration 3 RMS(Cart)= 0.00000847 RMS(Int)= 0.00084319 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57583 -0.00030 0.00000 0.00551 0.00537 2.58120 R2 6.23759 -0.00319 0.00000 -0.10424 -0.10407 6.13352 R3 2.02537 -0.00002 0.00000 0.00075 0.00075 2.02611 R4 2.02839 -0.00019 0.00000 -0.00114 -0.00114 2.02726 R5 2.62587 0.00030 0.00000 -0.00185 -0.00176 2.62411 R6 2.03421 -0.00011 0.00000 -0.00035 -0.00035 2.03386 R7 6.53525 -0.01192 0.00000 -0.24265 -0.24281 6.29244 R8 2.02949 0.00016 0.00000 0.00005 0.00005 2.02954 R9 2.01715 0.00078 0.00000 0.00290 0.00290 2.02005 R10 2.58116 -0.00004 0.00000 0.00637 0.00652 2.58768 R11 2.03058 -0.00026 0.00000 -0.00122 -0.00122 2.02935 R12 2.02345 0.00006 0.00000 0.00088 0.00088 2.02433 R13 2.62477 -0.00031 0.00000 -0.00209 -0.00218 2.62259 R14 2.03390 -0.00003 0.00000 0.00000 0.00000 2.03390 R15 2.02195 0.00048 0.00000 0.00169 0.00169 2.02364 R16 2.02725 0.00030 0.00000 0.00114 0.00114 2.02838 A1 1.02229 -0.00007 0.00000 0.00459 0.00423 1.02652 A2 2.17146 0.00005 0.00000 -0.00328 -0.00355 2.16791 A3 2.08001 -0.00065 0.00000 -0.00897 -0.00928 2.07073 A4 2.43446 0.00088 0.00000 0.03288 0.03278 2.46724 A5 1.48942 0.00004 0.00000 0.00463 0.00476 1.49418 A6 2.00578 0.00024 0.00000 -0.00068 -0.00164 2.00413 A7 2.18268 -0.00230 0.00000 -0.02082 -0.02092 2.16176 A8 2.05935 0.00036 0.00000 0.00082 0.00024 2.05958 A9 2.02794 0.00164 0.00000 0.01259 0.01215 2.04009 A10 0.93289 0.00180 0.00000 0.01332 0.01416 0.94705 A11 2.02965 0.00121 0.00000 0.00955 0.00756 2.03721 A12 2.20288 -0.00212 0.00000 -0.02780 -0.03019 2.17268 A13 2.22977 0.00226 0.00000 0.05386 0.05337 2.28314 A14 1.71518 0.00156 0.00000 0.02388 0.02317 1.73835 A15 2.03775 -0.00039 0.00000 -0.00292 -0.00714 2.03061 A16 0.96834 0.00137 0.00000 0.03411 0.03346 1.00181 A17 1.54132 -0.00103 0.00000 -0.02221 -0.02194 1.51938 A18 2.37069 0.00169 0.00000 0.04444 0.04474 2.41543 A19 2.05945 -0.00052 0.00000 -0.00525 -0.00549 2.05396 A20 2.18865 0.00013 0.00000 -0.00250 -0.00415 2.18450 A21 2.01918 -0.00006 0.00000 -0.00386 -0.00411 2.01507 A22 2.16051 -0.00275 0.00000 -0.02356 -0.02411 2.13639 A23 2.06109 0.00083 0.00000 0.00418 0.00414 2.06522 A24 2.03791 0.00173 0.00000 0.01157 0.01147 2.04939 A25 0.94924 0.00111 0.00000 0.00898 0.01005 0.95929 A26 1.75805 0.00009 0.00000 -0.00579 -0.00682 1.75123 A27 2.20309 0.00380 0.00000 0.07832 0.07763 2.28072 A28 2.16800 -0.00206 0.00000 -0.02616 -0.02752 2.14048 A29 2.07366 0.00027 0.00000 0.00172 0.00008 2.07374 A30 2.01854 0.00025 0.00000 0.00057 -0.00272 2.01582 D1 0.88802 -0.00252 0.00000 -0.05658 -0.05630 0.83172 D2 -2.07245 -0.00069 0.00000 -0.00777 -0.00751 -2.07996 D3 -3.10179 -0.00148 0.00000 -0.01372 -0.01383 -3.11562 D4 0.22093 0.00036 0.00000 0.03509 0.03496 0.25589 D5 -0.21571 -0.00315 0.00000 -0.07648 -0.07605 -0.29176 D6 3.10701 -0.00131 0.00000 -0.02766 -0.02726 3.07976 D7 2.90812 0.00176 0.00000 0.05845 0.05787 2.96599 D8 0.73290 0.00471 0.00000 0.08946 0.08984 0.82274 D9 -1.59256 0.00060 0.00000 0.02110 0.02069 -1.57188 D10 1.02793 0.00199 0.00000 0.06762 0.06738 1.09532 D11 -1.14729 0.00494 0.00000 0.09863 0.09935 -1.04794 D12 2.81043 0.00083 0.00000 0.03027 0.03020 2.84063 D13 -1.13166 0.00091 0.00000 0.04004 0.03936 -1.09229 D14 2.97631 0.00387 0.00000 0.07105 0.07133 3.04764 D15 0.65084 -0.00024 0.00000 0.00269 0.00218 0.65302 D16 -1.05163 0.00246 0.00000 0.09028 0.09147 -0.96016 D17 -3.12754 0.00005 0.00000 0.02615 0.02704 -3.10050 D18 0.19254 0.00901 0.00000 0.17108 0.17055 0.36309 D19 1.91176 0.00055 0.00000 0.04123 0.04211 1.95387 D20 -0.16416 -0.00186 0.00000 -0.02290 -0.02231 -0.18647 D21 -3.12726 0.00710 0.00000 0.12203 0.12119 -3.00607 D22 2.83565 0.00185 0.00000 0.07557 0.07588 2.91153 D23 -1.24534 0.00131 0.00000 0.06959 0.06951 -1.17583 D24 0.95908 0.00113 0.00000 0.06748 0.06717 1.02625 D25 -1.75316 0.00333 0.00000 0.06327 0.06310 -1.69006 D26 0.44902 0.00280 0.00000 0.05730 0.05673 0.50575 D27 2.65345 0.00262 0.00000 0.05519 0.05439 2.70784 D28 0.57632 0.00670 0.00000 0.13778 0.13861 0.71493 D29 2.77851 0.00617 0.00000 0.13181 0.13224 2.91075 D30 -1.30025 0.00599 0.00000 0.12970 0.12990 -1.17035 D31 0.89676 -0.00227 0.00000 -0.06081 -0.06069 0.83607 D32 -2.00484 -0.00161 0.00000 -0.02362 -0.02373 -2.02857 D33 -0.25579 -0.00246 0.00000 -0.06288 -0.06259 -0.31838 D34 3.12580 -0.00180 0.00000 -0.02570 -0.02563 3.10017 D35 3.08533 0.00036 0.00000 0.00967 0.00975 3.09507 D36 0.18373 0.00102 0.00000 0.04686 0.04670 0.23043 D37 -1.12248 0.00407 0.00000 0.12818 0.12788 -0.99460 D38 0.23658 0.00696 0.00000 0.15015 0.14966 0.38623 D39 3.13909 -0.00086 0.00000 0.02818 0.02857 -3.11553 D40 1.78204 0.00331 0.00000 0.09059 0.09037 1.87241 D41 3.14110 0.00620 0.00000 0.11256 0.11215 -3.02994 D42 -0.23957 -0.00162 0.00000 -0.00941 -0.00895 -0.24852 Item Value Threshold Converged? Maximum Force 0.011924 0.000450 NO RMS Force 0.002894 0.000300 NO Maximum Displacement 0.197585 0.001800 NO RMS Displacement 0.058251 0.001200 NO Predicted change in Energy=-1.410963D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.571131 -0.204980 0.361618 2 6 0 -1.139288 0.478767 -0.739160 3 6 0 -0.221390 -0.024370 -1.651615 4 6 0 0.246062 0.235891 1.634935 5 6 0 1.071395 -0.501323 0.828437 6 6 0 1.586877 -0.004907 -0.360629 7 1 0 -2.296469 0.168673 1.057193 8 1 0 -1.357818 1.530955 -0.798420 9 1 0 1.120789 -1.565132 0.984240 10 1 0 1.672383 1.043779 -0.559878 11 1 0 2.209039 -0.641452 -0.960510 12 1 0 -1.409714 -1.264664 0.404837 13 1 0 0.067142 0.626843 -2.455429 14 1 0 -0.003597 -1.062889 -1.780970 15 1 0 0.234075 1.300737 1.496393 16 1 0 -0.208356 -0.115930 2.538959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365910 0.000000 3 C 2.430541 1.388617 0.000000 4 C 2.262276 2.759440 3.329814 0.000000 5 C 2.699756 2.881849 2.837152 1.369343 0.000000 6 C 3.245717 2.794494 2.221903 2.416205 1.387814 7 H 1.072174 2.159192 3.417727 2.608212 3.441473 8 H 2.098728 1.076274 2.106762 3.189175 3.560603 9 H 3.079628 3.500797 3.335135 2.105288 1.076292 10 H 3.595683 2.873478 2.432942 2.739395 2.162393 11 H 4.028426 3.537680 2.601039 3.370363 2.124665 12 H 1.072778 2.102715 2.679448 2.550764 2.630215 13 H 3.363275 2.103088 1.073986 4.112898 3.614561 14 H 2.789956 2.179877 1.068966 3.663000 2.877494 15 H 2.610300 2.749447 3.445767 1.073888 2.096352 16 H 2.570194 3.459243 4.191594 1.071229 2.170755 6 7 8 9 10 6 C 0.000000 7 H 4.137720 0.000000 8 H 3.349890 2.485996 0.000000 9 H 2.111922 3.832631 4.348232 0.000000 10 H 1.070866 4.374074 3.078370 3.081392 0.000000 11 H 1.073375 5.002703 4.179485 2.412369 1.813425 12 H 3.339533 1.807307 3.044011 2.613319 3.969749 13 H 2.663998 4.258531 2.365080 4.212630 2.518679 14 H 2.380400 3.850867 3.086639 3.027025 2.956015 15 H 2.642595 2.806799 2.802372 3.043316 2.522500 16 H 3.412154 2.576208 3.895073 2.506784 3.805903 11 12 13 14 15 11 H 0.000000 12 H 3.917645 0.000000 13 H 2.903632 3.733634 0.000000 14 H 2.397191 2.606843 1.820740 0.000000 15 H 3.702560 3.236483 4.012342 4.047756 0.000000 16 H 4.285587 2.705056 5.056829 4.427239 1.813735 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 -0.861080 -1.324964 -0.358086 2 6 0 -1.388230 -0.251019 0.301056 3 6 0 -1.288181 1.058650 -0.149516 4 6 0 1.260799 -1.021108 0.365232 5 6 0 1.396009 0.155877 -0.321444 6 6 0 0.892208 1.357636 0.156035 7 1 0 -0.954534 -2.340558 -0.027343 8 1 0 -1.717904 -0.392844 1.315731 9 1 0 1.671424 0.111957 -1.360974 10 1 0 0.686052 1.526104 1.193278 11 1 0 1.009792 2.241707 -0.441229 12 1 0 -0.582512 -1.210349 -1.387705 13 1 0 -1.711461 1.819415 0.479385 14 1 0 -1.089613 1.336750 -1.162393 15 1 0 1.023956 -0.964151 1.411128 16 1 0 1.595653 -1.978466 0.020458 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5332199 3.6839284 2.3497055 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 228.0967296089 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-ts-QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999559 -0.001800 0.012484 0.026898 Ang= -3.40 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724463. 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) = -231.604762217 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0020 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 0.012263360 -0.002947293 0.010903410 2 6 -0.007561486 0.000126420 -0.011322838 3 6 0.015248306 0.006969371 0.019025418 4 6 -0.013856396 0.002005289 -0.014245175 5 6 0.009889538 -0.000834442 0.001148344 6 6 -0.015142729 -0.001406501 -0.009392826 7 1 -0.001381905 0.004279436 -0.003518071 8 1 -0.002219009 -0.000522876 -0.001630148 9 1 0.003440981 0.000587918 0.002162990 10 1 0.005941114 0.001333373 0.007791972 11 1 0.001616474 0.001529817 -0.000527494 12 1 -0.003724587 -0.000759574 0.000096103 13 1 0.003562715 -0.003520777 -0.002060411 14 1 -0.012476418 -0.002818506 -0.003422525 15 1 -0.001339566 0.000324179 0.003461479 16 1 0.005739607 -0.004345836 0.001529774 ------------------------------------------------------------------- Cartesian Forces: Max 0.019025418 RMS 0.007029968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007190916 RMS 0.002254811 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 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08369 0.00768 0.01037 0.01492 0.01622 Eigenvalues --- 0.01672 0.02206 0.02276 0.02511 0.02737 Eigenvalues --- 0.02786 0.03063 0.03583 0.04752 0.05551 Eigenvalues --- 0.06990 0.08153 0.09039 0.09770 0.11243 Eigenvalues --- 0.12134 0.12790 0.13212 0.13945 0.15380 Eigenvalues --- 0.15592 0.17115 0.22025 0.34418 0.34436 Eigenvalues --- 0.34437 0.34438 0.34441 0.34442 0.34446 Eigenvalues --- 0.34541 0.34597 0.34608 0.36434 0.37349 Eigenvalues --- 0.38569 0.389661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 D19 D37 A16 A1 1 0.25363 0.25255 0.25231 0.24190 0.22633 D42 D40 D16 A10 D3 1 0.21650 0.21518 0.21412 -0.20956 0.18930 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03449 0.11676 -0.00388 -0.08369 2 R2 -0.65031 -0.06401 0.01638 0.00768 3 R3 0.00196 0.00332 0.00533 0.01037 4 R4 0.00148 -0.00688 0.00436 0.01492 5 R5 -0.02820 -0.09607 -0.00597 0.01622 6 R6 0.00014 0.00069 -0.00117 0.01672 7 R7 0.65866 -0.00211 -0.00035 0.02206 8 R8 -0.00160 0.00577 0.00031 0.02276 9 R9 -0.00109 -0.00060 -0.00161 0.02511 10 R10 -0.03578 0.10117 0.00509 0.02737 11 R11 -0.00113 -0.00299 -0.00015 0.02786 12 R12 -0.00158 0.00191 -0.00007 0.03063 13 R13 0.02940 -0.12566 -0.00065 0.03583 14 R14 0.00014 0.00082 -0.00013 0.04752 15 R15 0.00150 0.00013 0.00096 0.05551 16 R16 0.00195 0.00571 -0.00024 0.06990 17 A1 0.07710 0.22633 0.00128 0.08153 18 A2 0.00091 -0.10075 -0.00041 0.09039 19 A3 -0.00154 0.03742 0.00079 0.09770 20 A4 -0.02355 0.02193 -0.00193 0.11243 21 A5 0.00134 -0.08675 -0.00010 0.12134 22 A6 -0.01722 0.01831 0.00015 0.12790 23 A7 -0.00695 0.06485 0.00053 0.13212 24 A8 0.00784 -0.03725 -0.00003 0.13945 25 A9 -0.00058 -0.01905 0.00077 0.15380 26 A10 -0.07356 -0.20956 0.00106 0.15592 27 A11 -0.00810 0.02644 -0.00168 0.17115 28 A12 0.00823 0.03708 -0.00415 0.22025 29 A13 0.01732 0.11629 0.00040 0.34418 30 A14 -0.00282 -0.09178 -0.00010 0.34436 31 A15 0.01596 0.00677 -0.00018 0.34437 32 A16 -0.07841 0.24190 -0.00007 0.34438 33 A17 -0.00096 -0.08008 -0.00028 0.34441 34 A18 0.02508 -0.01912 -0.00004 0.34442 35 A19 0.00256 0.03910 0.00043 0.34446 36 A20 -0.00561 -0.08908 0.00006 0.34541 37 A21 0.01768 0.01673 -0.00010 0.34597 38 A22 0.00543 0.03651 -0.00004 0.34608 39 A23 -0.00807 -0.03344 -0.00054 0.36434 40 A24 0.00297 -0.01062 0.00031 0.37349 41 A25 0.07859 -0.17373 0.00423 0.38569 42 A26 0.00570 -0.09336 -0.00154 0.38966 43 A27 -0.02097 0.04020 0.000001000.00000 44 A28 -0.00875 0.04034 0.000001000.00000 45 A29 0.00595 0.02838 0.000001000.00000 46 A30 -0.01626 0.02387 0.000001000.00000 47 D1 0.06724 0.06189 0.000001000.00000 48 D2 0.06555 0.02068 0.000001000.00000 49 D3 0.06612 0.18930 0.000001000.00000 50 D4 0.06443 0.14808 0.000001000.00000 51 D5 -0.00526 0.02176 0.000001000.00000 52 D6 -0.00695 -0.01946 0.000001000.00000 53 D7 0.01086 0.12242 0.000001000.00000 54 D8 0.04428 -0.03545 0.000001000.00000 55 D9 0.08999 0.01042 0.000001000.00000 56 D10 -0.08294 0.03709 0.000001000.00000 57 D11 -0.04952 -0.12079 0.000001000.00000 58 D12 -0.00381 -0.07491 0.000001000.00000 59 D13 -0.03547 0.11528 0.000001000.00000 60 D14 -0.00205 -0.04259 0.000001000.00000 61 D15 0.04366 0.00328 0.000001000.00000 62 D16 0.06719 0.21412 0.000001000.00000 63 D17 0.05150 0.11275 0.000001000.00000 64 D18 -0.01013 -0.14593 0.000001000.00000 65 D19 0.06990 0.25255 0.000001000.00000 66 D20 0.05421 0.15118 0.000001000.00000 67 D21 -0.00742 -0.10750 0.000001000.00000 68 D22 -0.00579 0.13224 0.000001000.00000 69 D23 0.03948 0.12214 0.000001000.00000 70 D24 0.08706 0.02715 0.000001000.00000 71 D25 -0.08654 -0.06743 0.000001000.00000 72 D26 -0.04126 -0.07753 0.000001000.00000 73 D27 0.00631 -0.17252 0.000001000.00000 74 D28 -0.04131 -0.05040 0.000001000.00000 75 D29 0.00396 -0.06050 0.000001000.00000 76 D30 0.05153 -0.15549 0.000001000.00000 77 D31 -0.06381 0.03771 0.000001000.00000 78 D32 -0.06558 0.07162 0.000001000.00000 79 D33 0.00713 -0.01584 0.000001000.00000 80 D34 0.00537 0.01807 0.000001000.00000 81 D35 -0.06139 0.12940 0.000001000.00000 82 D36 -0.06315 0.16331 0.000001000.00000 83 D37 -0.07196 0.25231 0.000001000.00000 84 D38 0.00551 -0.05386 0.000001000.00000 85 D39 -0.05999 0.25363 0.000001000.00000 86 D40 -0.07187 0.21518 0.000001000.00000 87 D41 0.00559 -0.09099 0.000001000.00000 88 D42 -0.05990 0.21650 0.000001000.00000 RFO step: Lambda0=1.797087371D-04 Lambda=-1.54178195D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.861 Iteration 1 RMS(Cart)= 0.05819503 RMS(Int)= 0.00347900 Iteration 2 RMS(Cart)= 0.00320819 RMS(Int)= 0.00128933 Iteration 3 RMS(Cart)= 0.00000991 RMS(Int)= 0.00128930 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00128930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58120 0.00348 0.00000 0.02998 0.02988 2.61108 R2 6.13352 -0.00194 0.00000 -0.10486 -0.10479 6.02873 R3 2.02611 0.00014 0.00000 0.00196 0.00196 2.02807 R4 2.02726 0.00019 0.00000 0.00026 0.00026 2.02752 R5 2.62411 -0.00112 0.00000 -0.00943 -0.00905 2.61506 R6 2.03386 0.00003 0.00000 0.00025 0.00025 2.03412 R7 6.29244 -0.00719 0.00000 -0.20906 -0.20943 6.08300 R8 2.02954 0.00036 0.00000 0.00176 0.00176 2.03130 R9 2.02005 0.00061 0.00000 0.00426 0.00426 2.02431 R10 2.58768 0.00269 0.00000 0.02687 0.02731 2.61499 R11 2.02935 -0.00011 0.00000 -0.00108 -0.00108 2.02827 R12 2.02433 0.00028 0.00000 0.00259 0.00259 2.02692 R13 2.62259 -0.00044 0.00000 -0.00598 -0.00600 2.61658 R14 2.03390 -0.00011 0.00000 -0.00041 -0.00041 2.03349 R15 2.02364 0.00033 0.00000 0.00235 0.00235 2.02599 R16 2.02838 0.00032 0.00000 0.00252 0.00252 2.03090 A1 1.02652 0.00010 0.00000 0.01919 0.01987 1.04639 A2 2.16791 -0.00045 0.00000 -0.02556 -0.02705 2.14086 A3 2.07073 0.00031 0.00000 -0.00696 -0.00943 2.06130 A4 2.46724 0.00062 0.00000 0.04136 0.04091 2.50815 A5 1.49418 0.00153 0.00000 0.03757 0.03727 1.53145 A6 2.00413 -0.00059 0.00000 -0.00427 -0.00859 1.99554 A7 2.16176 -0.00318 0.00000 -0.03282 -0.03259 2.12916 A8 2.05958 0.00141 0.00000 0.00870 0.00764 2.06723 A9 2.04009 0.00142 0.00000 0.01319 0.01249 2.05257 A10 0.94705 0.00188 0.00000 0.01482 0.01602 0.96307 A11 2.03721 0.00071 0.00000 0.01313 0.01055 2.04775 A12 2.17268 -0.00208 0.00000 -0.04201 -0.04431 2.12838 A13 2.28314 0.00161 0.00000 0.06752 0.06703 2.35017 A14 1.73835 0.00077 0.00000 0.01271 0.01161 1.74996 A15 2.03061 -0.00042 0.00000 -0.01163 -0.01621 2.01440 A16 1.00181 0.00100 0.00000 0.04665 0.04695 1.04875 A17 1.51938 0.00063 0.00000 0.00555 0.00510 1.52448 A18 2.41543 0.00181 0.00000 0.06991 0.07084 2.48626 A19 2.05396 0.00027 0.00000 -0.00312 -0.00575 2.04821 A20 2.18450 -0.00027 0.00000 -0.02378 -0.02801 2.15649 A21 2.01507 -0.00092 0.00000 -0.00895 -0.01292 2.00214 A22 2.13639 -0.00314 0.00000 -0.03166 -0.03219 2.10420 A23 2.06522 0.00132 0.00000 0.00732 0.00714 2.07237 A24 2.04939 0.00161 0.00000 0.01292 0.01257 2.06196 A25 0.95929 0.00128 0.00000 0.01800 0.01861 0.97790 A26 1.75123 0.00012 0.00000 -0.01592 -0.01630 1.73494 A27 2.28072 0.00223 0.00000 0.07877 0.07801 2.35873 A28 2.14048 -0.00175 0.00000 -0.03670 -0.03807 2.10240 A29 2.07374 0.00008 0.00000 0.00739 0.00520 2.07894 A30 2.01582 -0.00006 0.00000 -0.00699 -0.00974 2.00608 D1 0.83172 -0.00176 0.00000 -0.05293 -0.05228 0.77944 D2 -2.07996 -0.00016 0.00000 0.00197 0.00263 -2.07732 D3 -3.11562 -0.00088 0.00000 0.00937 0.00865 -3.10697 D4 0.25589 0.00071 0.00000 0.06427 0.06355 0.31945 D5 -0.29176 -0.00381 0.00000 -0.13196 -0.13088 -0.42263 D6 3.07976 -0.00222 0.00000 -0.07706 -0.07597 3.00379 D7 2.96599 0.00085 0.00000 0.06438 0.06330 3.02930 D8 0.82274 0.00342 0.00000 0.10284 0.10293 0.92567 D9 -1.57188 0.00069 0.00000 0.04431 0.04405 -1.52783 D10 1.09532 0.00163 0.00000 0.09448 0.09429 1.18960 D11 -1.04794 0.00419 0.00000 0.13294 0.13392 -0.91403 D12 2.84063 0.00146 0.00000 0.07441 0.07503 2.91566 D13 -1.09229 -0.00006 0.00000 0.01374 0.01254 -1.07975 D14 3.04764 0.00250 0.00000 0.05220 0.05217 3.09980 D15 0.65302 -0.00023 0.00000 -0.00634 -0.00672 0.64630 D16 -0.96016 0.00166 0.00000 0.10871 0.11027 -0.84989 D17 -3.10050 -0.00021 0.00000 0.02996 0.03099 -3.06952 D18 0.36309 0.00641 0.00000 0.17970 0.17897 0.54206 D19 1.95387 0.00009 0.00000 0.05391 0.05528 2.00915 D20 -0.18647 -0.00178 0.00000 -0.02483 -0.02401 -0.21048 D21 -3.00607 0.00484 0.00000 0.12490 0.12398 -2.88209 D22 2.91153 0.00128 0.00000 0.09542 0.09572 3.00725 D23 -1.17583 0.00059 0.00000 0.06229 0.06185 -1.11398 D24 1.02625 0.00127 0.00000 0.10782 0.10760 1.13385 D25 -1.69006 0.00279 0.00000 0.08392 0.08399 -1.60608 D26 0.50575 0.00210 0.00000 0.05079 0.05012 0.55587 D27 2.70784 0.00278 0.00000 0.09633 0.09587 2.80371 D28 0.71493 0.00510 0.00000 0.16315 0.16404 0.87897 D29 2.91075 0.00441 0.00000 0.13002 0.13017 3.04092 D30 -1.17035 0.00510 0.00000 0.17555 0.17592 -0.99443 D31 0.83607 -0.00165 0.00000 -0.06709 -0.06663 0.76943 D32 -2.02857 -0.00109 0.00000 -0.02130 -0.02120 -2.04978 D33 -0.31838 -0.00318 0.00000 -0.11809 -0.11714 -0.43551 D34 3.10017 -0.00262 0.00000 -0.07229 -0.07171 3.02846 D35 3.09507 0.00106 0.00000 0.04409 0.04324 3.13831 D36 0.23043 0.00162 0.00000 0.08989 0.08867 0.31910 D37 -0.99460 0.00239 0.00000 0.14646 0.14593 -0.84866 D38 0.38623 0.00504 0.00000 0.16822 0.16746 0.55369 D39 -3.11553 -0.00061 0.00000 0.04849 0.04859 -3.06694 D40 1.87241 0.00179 0.00000 0.10030 0.10001 1.97242 D41 -3.02994 0.00444 0.00000 0.12206 0.12153 -2.90841 D42 -0.24852 -0.00121 0.00000 0.00232 0.00267 -0.24585 Item Value Threshold Converged? Maximum Force 0.007191 0.000450 NO RMS Force 0.002255 0.000300 NO Maximum Displacement 0.192114 0.001800 NO RMS Displacement 0.058664 0.001200 NO Predicted change in Energy=-1.098148D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520375 -0.154524 0.406476 2 6 0 -1.131625 0.502161 -0.745389 3 6 0 -0.198851 -0.033995 -1.615707 4 6 0 0.173662 0.179593 1.574511 5 6 0 1.098484 -0.517294 0.816924 6 6 0 1.568269 0.005186 -0.376196 7 1 0 -2.265199 0.236582 1.072849 8 1 0 -1.354636 1.551169 -0.837600 9 1 0 1.222452 -1.571596 0.993043 10 1 0 1.661522 1.065319 -0.505942 11 1 0 2.232712 -0.585452 -0.980068 12 1 0 -1.412928 -1.221499 0.440729 13 1 0 0.099114 0.570296 -2.453258 14 1 0 -0.091080 -1.091269 -1.750128 15 1 0 0.142696 1.245960 1.456590 16 1 0 -0.224216 -0.180637 2.503165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381723 0.000000 3 C 2.418714 1.383829 0.000000 4 C 2.084634 2.681373 3.218987 0.000000 5 C 2.675536 2.907490 2.798991 1.383795 0.000000 6 C 3.190267 2.769966 2.158850 2.404289 1.384637 7 H 1.073210 2.159054 3.401667 2.490573 3.456616 8 H 2.117684 1.076408 2.110458 3.167837 3.610234 9 H 3.142491 3.586683 3.345130 2.122435 1.076075 10 H 3.527746 2.859397 2.429209 2.706756 2.138142 11 H 4.024160 3.543549 2.573060 3.369103 2.126099 12 H 1.072918 2.111164 2.667035 2.401206 2.635264 13 H 3.365441 2.106223 1.074915 4.047361 3.588271 14 H 2.751603 2.152035 1.071220 3.569091 2.886914 15 H 2.414519 2.650630 3.345735 1.073314 2.105177 16 H 2.465120 3.441324 4.121560 1.072600 2.169397 6 7 8 9 10 6 C 0.000000 7 H 4.104723 0.000000 8 H 3.338612 2.491402 0.000000 9 H 2.116754 3.929324 4.443455 0.000000 10 H 1.072107 4.312601 3.072987 3.064810 0.000000 11 H 1.074709 5.012127 4.177859 2.426164 1.810000 12 H 3.325606 1.803314 3.053720 2.715298 3.946893 13 H 2.606137 4.258495 2.384503 4.210295 2.545232 14 H 2.417300 3.802524 3.067859 3.079135 3.044747 15 H 2.632657 2.638951 2.756530 3.052764 2.488171 16 H 3.396800 2.526953 3.929086 2.511589 3.763395 11 12 13 14 15 11 H 0.000000 12 H 3.964077 0.000000 13 H 2.838711 3.724508 0.000000 14 H 2.499770 2.562049 1.814211 0.000000 15 H 3.695881 3.088737 3.968039 3.974963 0.000000 16 H 4.281738 2.598090 5.023403 4.351722 1.806966 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 -0.900281 -1.254115 -0.328540 2 6 0 -1.415672 -0.125261 0.279092 3 6 0 -1.147664 1.148034 -0.191943 4 6 0 1.072571 -1.123060 0.332049 5 6 0 1.429618 0.060624 -0.289479 6 6 0 0.972680 1.275158 0.193567 7 1 0 -1.126002 -2.247641 0.008708 8 1 0 -1.811892 -0.215175 1.275876 9 1 0 1.802069 0.023388 -1.298355 10 1 0 0.795349 1.410988 1.242146 11 1 0 1.206822 2.174245 -0.346636 12 1 0 -0.626021 -1.190258 -1.363845 13 1 0 -1.530866 1.975523 0.377144 14 1 0 -0.978710 1.343944 -1.231455 15 1 0 0.805775 -1.073848 1.370510 16 1 0 1.395969 -2.089453 -0.002568 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908315 3.8433008 2.4086900 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 230.0254690147 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-ts-QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999026 -0.000477 0.012726 0.042251 Ang= -5.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724550. 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) = -231.614782488 A.U. after 13 cycles NFock= 13 Conv=0.23D-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 0.013197150 -0.005987170 0.012314145 2 6 0.000102178 -0.000325785 -0.010359494 3 6 -0.001326336 0.004303291 0.007283601 4 6 -0.016365286 0.005634246 -0.009979883 5 6 0.005862063 -0.000754304 -0.006863660 6 6 -0.002562789 -0.001044656 0.002791167 7 1 -0.001533860 0.003191054 -0.002797023 8 1 -0.000686076 -0.000409442 0.000318201 9 1 0.000891974 0.000513195 0.001207873 10 1 0.001530281 0.000232439 0.002160015 11 1 0.000028267 0.000933106 -0.000825067 12 1 -0.005627952 -0.001213293 -0.001434480 13 1 0.003409678 -0.002453561 -0.000865942 14 1 -0.004037179 -0.000596145 -0.000057680 15 1 0.002197449 0.001094206 0.005532022 16 1 0.004920438 -0.003117183 0.001576206 ------------------------------------------------------------------- Cartesian Forces: Max 0.016365286 RMS 0.005030323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007220376 RMS 0.002099607 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 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08268 0.00773 0.00976 0.01496 0.01597 Eigenvalues --- 0.01656 0.02142 0.02266 0.02472 0.02736 Eigenvalues --- 0.02900 0.03324 0.03604 0.04850 0.05583 Eigenvalues --- 0.06931 0.07981 0.09088 0.09386 0.11062 Eigenvalues --- 0.11981 0.12757 0.12983 0.14881 0.15162 Eigenvalues --- 0.15383 0.17369 0.21818 0.34420 0.34437 Eigenvalues --- 0.34437 0.34438 0.34441 0.34442 0.34447 Eigenvalues --- 0.34548 0.34597 0.34612 0.36528 0.37406 Eigenvalues --- 0.38677 0.390011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D37 D19 D39 A16 D16 1 0.26345 0.25689 0.25384 0.24391 0.22874 A1 D40 D42 A10 D3 1 0.22435 0.21900 0.20939 -0.20535 0.18572 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03169 0.11981 0.00667 -0.08268 2 R2 -0.65438 -0.07935 0.01032 0.00773 3 R3 0.00183 0.00374 0.00281 0.00976 4 R4 0.00137 -0.00655 -0.00271 0.01496 5 R5 -0.02896 -0.09648 -0.00205 0.01597 6 R6 0.00005 0.00065 -0.00018 0.01656 7 R7 0.65765 -0.03344 0.00008 0.02142 8 R8 -0.00172 0.00592 -0.00025 0.02266 9 R9 -0.00124 -0.00007 0.00018 0.02472 10 R10 -0.03182 0.10558 -0.00124 0.02736 11 R11 -0.00125 -0.00288 -0.00047 0.02900 12 R12 -0.00171 0.00242 0.00056 0.03324 13 R13 0.02915 -0.12652 -0.00024 0.03604 14 R14 0.00005 0.00076 -0.00090 0.04850 15 R15 0.00137 0.00044 0.00024 0.05583 16 R16 0.00183 0.00591 0.00059 0.06931 17 A1 0.07592 0.22435 0.00031 0.07981 18 A2 -0.00321 -0.11248 0.00132 0.09088 19 A3 -0.00596 0.02682 0.00073 0.09386 20 A4 -0.01975 0.02948 -0.00475 0.11062 21 A5 0.00248 -0.07266 -0.00024 0.11981 22 A6 -0.01680 0.01279 0.00045 0.12757 23 A7 -0.00210 0.05761 0.00290 0.12983 24 A8 0.00843 -0.03453 0.00142 0.14881 25 A9 -0.00604 -0.01459 -0.00177 0.15162 26 A10 -0.07470 -0.20535 0.00231 0.15383 27 A11 -0.00440 0.03855 -0.00844 0.17369 28 A12 0.01322 0.04477 -0.00063 0.21818 29 A13 0.01456 0.12648 0.00063 0.34420 30 A14 -0.00464 -0.10157 0.00018 0.34437 31 A15 0.01608 0.01084 0.00006 0.34437 32 A16 -0.07594 0.24391 -0.00014 0.34438 33 A17 -0.00316 -0.07374 -0.00007 0.34441 34 A18 0.02154 -0.00155 0.00000 0.34442 35 A19 0.00567 0.03154 -0.00036 0.34447 36 A20 0.00074 -0.10677 0.00021 0.34548 37 A21 0.01773 0.01297 -0.00010 0.34597 38 A22 0.00175 0.02891 -0.00032 0.34612 39 A23 -0.00922 -0.03027 -0.00242 0.36528 40 A24 0.00747 -0.00976 0.00201 0.37406 41 A25 0.07615 -0.17179 0.00802 0.38677 42 A26 0.00655 -0.09556 0.00484 0.39001 43 A27 -0.01756 0.04875 0.000001000.00000 44 A28 -0.01267 0.04412 0.000001000.00000 45 A29 0.00364 0.04124 0.000001000.00000 46 A30 -0.01667 0.03093 0.000001000.00000 47 D1 0.06202 0.06119 0.000001000.00000 48 D2 0.06174 0.02955 0.000001000.00000 49 D3 0.06303 0.18572 0.000001000.00000 50 D4 0.06275 0.15408 0.000001000.00000 51 D5 -0.00682 0.00672 0.000001000.00000 52 D6 -0.00710 -0.02492 0.000001000.00000 53 D7 0.00597 0.13501 0.000001000.00000 54 D8 0.04156 -0.01960 0.000001000.00000 55 D9 0.09013 0.01513 0.000001000.00000 56 D10 -0.08813 0.05222 0.000001000.00000 57 D11 -0.05254 -0.10238 0.000001000.00000 58 D12 -0.00397 -0.06766 0.000001000.00000 59 D13 -0.03711 0.12110 0.000001000.00000 60 D14 -0.00152 -0.03351 0.000001000.00000 61 D15 0.04705 0.00122 0.000001000.00000 62 D16 0.06404 0.22874 0.000001000.00000 63 D17 0.05314 0.11731 0.000001000.00000 64 D18 -0.01018 -0.10972 0.000001000.00000 65 D19 0.06657 0.25689 0.000001000.00000 66 D20 0.05567 0.14547 0.000001000.00000 67 D21 -0.00765 -0.08156 0.000001000.00000 68 D22 -0.00396 0.15079 0.000001000.00000 69 D23 0.03890 0.13534 0.000001000.00000 70 D24 0.08892 0.03831 0.000001000.00000 71 D25 -0.08844 -0.05596 0.000001000.00000 72 D26 -0.04559 -0.07141 0.000001000.00000 73 D27 0.00444 -0.16844 0.000001000.00000 74 D28 -0.04004 -0.02164 0.000001000.00000 75 D29 0.00281 -0.03709 0.000001000.00000 76 D30 0.05283 -0.13412 0.000001000.00000 77 D31 -0.06074 0.02683 0.000001000.00000 78 D32 -0.06209 0.06776 0.000001000.00000 79 D33 0.00707 -0.03391 0.000001000.00000 80 D34 0.00572 0.00702 0.000001000.00000 81 D35 -0.06217 0.12815 0.000001000.00000 82 D36 -0.06351 0.16908 0.000001000.00000 83 D37 -0.06594 0.26345 0.000001000.00000 84 D38 0.00731 -0.02705 0.000001000.00000 85 D39 -0.05734 0.25384 0.000001000.00000 86 D40 -0.06760 0.21900 0.000001000.00000 87 D41 0.00564 -0.07151 0.000001000.00000 88 D42 -0.05900 0.20939 0.000001000.00000 RFO step: Lambda0=5.345946280D-04 Lambda=-8.53241151D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.955 Iteration 1 RMS(Cart)= 0.05625398 RMS(Int)= 0.00371262 Iteration 2 RMS(Cart)= 0.00306831 RMS(Int)= 0.00216131 Iteration 3 RMS(Cart)= 0.00000526 RMS(Int)= 0.00216130 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00216130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61108 0.00660 0.00000 0.01743 0.01734 2.62842 R2 6.02873 -0.00237 0.00000 -0.09952 -0.09906 5.92967 R3 2.02807 0.00049 0.00000 0.00304 0.00304 2.03111 R4 2.02752 0.00060 0.00000 0.00427 0.00427 2.03179 R5 2.61506 -0.00448 0.00000 -0.00720 -0.00784 2.60721 R6 2.03412 -0.00028 0.00000 -0.00099 -0.00099 2.03312 R7 6.08300 -0.00407 0.00000 -0.18854 -0.18831 5.89469 R8 2.03130 0.00024 0.00000 0.00063 0.00063 2.03193 R9 2.02431 0.00019 0.00000 0.00289 0.00289 2.02720 R10 2.61499 0.00722 0.00000 0.02217 0.02151 2.63650 R11 2.02827 0.00042 0.00000 0.00225 0.00225 2.03052 R12 2.02692 0.00059 0.00000 0.00388 0.00388 2.03080 R13 2.61658 -0.00388 0.00000 0.00193 0.00178 2.61836 R14 2.03349 -0.00020 0.00000 -0.00092 -0.00092 2.03256 R15 2.02599 0.00010 0.00000 0.00168 0.00168 2.02767 R16 2.03090 -0.00003 0.00000 0.00002 0.00002 2.03093 A1 1.04639 0.00246 0.00000 -0.01463 -0.01202 1.03437 A2 2.14086 -0.00244 0.00000 -0.04064 -0.04272 2.09814 A3 2.06130 0.00142 0.00000 -0.02249 -0.02631 2.03499 A4 2.50815 -0.00148 0.00000 0.01160 0.00828 2.51643 A5 1.53145 0.00296 0.00000 0.10530 0.10339 1.63484 A6 1.99554 -0.00064 0.00000 -0.00402 -0.01180 1.98374 A7 2.12916 -0.00142 0.00000 -0.04546 -0.04660 2.08257 A8 2.06723 -0.00017 0.00000 0.00568 0.00509 2.07231 A9 2.05257 0.00136 0.00000 0.02256 0.02186 2.07444 A10 0.96307 -0.00339 0.00000 0.01379 0.01396 0.97703 A11 2.04775 0.00323 0.00000 0.03629 0.03601 2.08376 A12 2.12838 -0.00200 0.00000 -0.04721 -0.04833 2.08005 A13 2.35017 0.00143 0.00000 0.01402 0.01331 2.36349 A14 1.74996 0.00044 0.00000 0.01562 0.01654 1.76650 A15 2.01440 -0.00094 0.00000 -0.01815 -0.01875 1.99564 A16 1.04875 0.00196 0.00000 -0.01340 -0.01095 1.03780 A17 1.52448 0.00363 0.00000 0.09426 0.09039 1.61487 A18 2.48626 -0.00073 0.00000 0.05523 0.05140 2.53767 A19 2.04821 0.00153 0.00000 -0.01965 -0.02435 2.02386 A20 2.15649 -0.00191 0.00000 -0.04750 -0.04723 2.10926 A21 2.00214 -0.00152 0.00000 -0.00861 -0.02173 1.98042 A22 2.10420 -0.00050 0.00000 -0.02632 -0.02730 2.07690 A23 2.07237 -0.00043 0.00000 0.00350 0.00367 2.07604 A24 2.06196 0.00104 0.00000 0.01784 0.01834 2.08030 A25 0.97790 -0.00426 0.00000 -0.00648 -0.00637 0.97154 A26 1.73494 0.00116 0.00000 0.01026 0.00928 1.74421 A27 2.35873 0.00137 0.00000 0.04208 0.04221 2.40094 A28 2.10240 -0.00116 0.00000 -0.03563 -0.03627 2.06613 A29 2.07894 0.00272 0.00000 0.01777 0.01749 2.09643 A30 2.00608 -0.00110 0.00000 -0.01478 -0.01633 1.98975 D1 0.77944 0.00123 0.00000 -0.02138 -0.02148 0.75796 D2 -2.07732 0.00192 0.00000 0.04474 0.04410 -2.03323 D3 -3.10697 0.00063 0.00000 -0.00572 -0.00629 -3.11326 D4 0.31945 0.00132 0.00000 0.06040 0.05929 0.37873 D5 -0.42263 -0.00371 0.00000 -0.17604 -0.17409 -0.59673 D6 3.00379 -0.00302 0.00000 -0.10992 -0.10852 2.89527 D7 3.02930 0.00032 0.00000 0.02874 0.02825 3.05755 D8 0.92567 0.00166 0.00000 0.07801 0.07774 1.00341 D9 -1.52783 -0.00017 0.00000 0.02761 0.02703 -1.50080 D10 1.18960 0.00107 0.00000 0.11894 0.11962 1.30922 D11 -0.91403 0.00241 0.00000 0.16821 0.16911 -0.74491 D12 2.91566 0.00059 0.00000 0.11781 0.11840 3.03406 D13 -1.07975 -0.00118 0.00000 -0.06940 -0.07009 -1.14985 D14 3.09980 0.00016 0.00000 -0.02013 -0.02060 3.07920 D15 0.64630 -0.00167 0.00000 -0.07053 -0.07131 0.57499 D16 -0.84989 0.00126 0.00000 0.03385 0.03466 -0.81522 D17 -3.06952 0.00147 0.00000 0.03247 0.03241 -3.03711 D18 0.54206 0.00096 0.00000 0.10544 0.10510 0.64715 D19 2.00915 0.00034 0.00000 -0.03424 -0.03361 1.97554 D20 -0.21048 0.00055 0.00000 -0.03562 -0.03587 -0.24635 D21 -2.88209 0.00004 0.00000 0.03735 0.03682 -2.84527 D22 3.00725 0.00032 0.00000 0.03977 0.03869 3.04594 D23 -1.11398 -0.00128 0.00000 -0.04683 -0.04874 -1.16272 D24 1.13385 0.00102 0.00000 0.14499 0.14669 1.28055 D25 -1.60608 0.00127 0.00000 0.09956 0.09891 -1.50717 D26 0.55587 -0.00033 0.00000 0.01296 0.01148 0.56735 D27 2.80371 0.00197 0.00000 0.20478 0.20691 3.01062 D28 0.87897 0.00237 0.00000 0.11229 0.11160 0.99057 D29 3.04092 0.00077 0.00000 0.02569 0.02417 3.06509 D30 -0.99443 0.00307 0.00000 0.21751 0.21961 -0.77483 D31 0.76943 0.00231 0.00000 -0.00374 -0.00403 0.76540 D32 -2.04978 0.00171 0.00000 0.01030 0.01032 -2.03946 D33 -0.43551 -0.00300 0.00000 -0.14033 -0.13748 -0.57300 D34 3.02846 -0.00360 0.00000 -0.12629 -0.12313 2.90533 D35 3.13831 0.00241 0.00000 0.06501 0.06242 -3.08245 D36 0.31910 0.00181 0.00000 0.07906 0.07678 0.39588 D37 -0.84866 0.00059 0.00000 0.03140 0.03280 -0.81587 D38 0.55369 0.00008 0.00000 0.06907 0.06933 0.62302 D39 -3.06694 0.00088 0.00000 -0.01122 -0.01037 -3.07731 D40 1.97242 0.00092 0.00000 0.01491 0.01574 1.98816 D41 -2.90841 0.00041 0.00000 0.05258 0.05227 -2.85614 D42 -0.24585 0.00121 0.00000 -0.02770 -0.02743 -0.27328 Item Value Threshold Converged? Maximum Force 0.007220 0.000450 NO RMS Force 0.002100 0.000300 NO Maximum Displacement 0.177388 0.001800 NO RMS Displacement 0.055494 0.001200 NO Predicted change in Energy=-5.770251D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.489541 -0.160370 0.426901 2 6 0 -1.117039 0.498793 -0.739866 3 6 0 -0.166611 -0.069400 -1.562880 4 6 0 0.128410 0.178069 1.532598 5 6 0 1.081857 -0.510921 0.782435 6 6 0 1.528744 0.042158 -0.406774 7 1 0 -2.247250 0.256354 1.065219 8 1 0 -1.311991 1.553610 -0.822786 9 1 0 1.219515 -1.563466 0.955879 10 1 0 1.633370 1.108409 -0.465804 11 1 0 2.218093 -0.499848 -1.028104 12 1 0 -1.498985 -1.234896 0.390662 13 1 0 0.192984 0.482121 -2.412986 14 1 0 -0.153589 -1.134610 -1.689172 15 1 0 0.181209 1.250410 1.489542 16 1 0 -0.199176 -0.196412 2.485135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390898 0.000000 3 C 2.391160 1.379678 0.000000 4 C 1.988686 2.611149 3.119337 0.000000 5 C 2.619424 2.858683 2.693347 1.395175 0.000000 6 C 3.137846 2.705482 2.055056 2.395948 1.385576 7 H 1.074817 2.143475 3.367801 2.422464 3.428066 8 H 2.128607 1.075881 2.119858 3.084591 3.545354 9 H 3.096367 3.547950 3.240020 2.134493 1.075586 10 H 3.487018 2.830458 2.414693 2.669091 2.117663 11 H 3.997354 3.493347 2.481549 3.373950 2.137570 12 H 1.075179 2.104675 2.636272 2.439037 2.708943 13 H 3.362832 2.125034 1.075250 3.957808 3.462217 14 H 2.685456 2.120713 1.072750 3.490337 2.832695 15 H 2.431237 2.687124 3.343675 1.074504 2.100823 16 H 2.429541 3.424385 4.050138 1.074652 2.153868 6 7 8 9 10 6 C 0.000000 7 H 4.058420 0.000000 8 H 3.244585 2.474296 0.000000 9 H 2.128491 3.916908 4.391849 0.000000 10 H 1.072997 4.257845 3.000132 3.054731 0.000000 11 H 1.074721 4.989302 4.089052 2.462647 1.801271 12 H 3.381407 1.799655 3.046833 2.796010 4.004530 13 H 2.450043 4.254835 2.437576 4.072769 2.501693 14 H 2.420656 3.728923 3.052712 3.010919 3.117850 15 H 2.621400 2.658122 2.769194 3.046437 2.439736 16 H 3.377241 2.532936 3.904264 2.494022 3.710637 11 12 13 14 15 11 H 0.000000 12 H 4.045969 0.000000 13 H 2.642580 3.697479 0.000000 14 H 2.542599 2.479084 1.804948 0.000000 15 H 3.681147 3.194893 3.977453 3.988062 0.000000 16 H 4.275291 2.674840 4.960422 4.278684 1.796996 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 -1.050213 -1.100974 -0.311135 2 6 0 -1.394430 0.101341 0.297593 3 6 0 -0.892193 1.282728 -0.207970 4 6 0 0.830765 -1.264805 0.313330 5 6 0 1.388907 -0.145962 -0.305685 6 6 0 1.113525 1.111967 0.205783 7 1 0 -1.453910 -2.027494 0.054681 8 1 0 -1.758705 0.082959 1.309762 9 1 0 1.747534 -0.234569 -1.315843 10 1 0 1.017156 1.220377 1.268932 11 1 0 1.485153 1.989392 -0.291251 12 1 0 -0.916990 -1.079640 -1.377815 13 1 0 -1.077589 2.202531 0.317152 14 1 0 -0.784801 1.393549 -1.269562 15 1 0 0.696634 -1.195789 1.377193 16 1 0 1.067350 -2.257081 -0.024743 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6270110 4.0549329 2.5105426 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.5106547056 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-ts-QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996889 0.001181 -0.003634 0.078724 Ang= 9.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724677. 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) = -231.617547070 A.U. after 14 cycles NFock= 14 Conv=0.17D-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 0.002871708 0.003125030 0.008680483 2 6 0.000068548 0.003057364 -0.009503499 3 6 -0.005107670 0.004445497 -0.005710712 4 6 -0.006315385 -0.004251542 -0.002546718 5 6 0.009269094 0.000365394 -0.004139887 6 6 0.003020831 -0.004313389 0.010467187 7 1 -0.001345165 0.001423893 -0.001084067 8 1 0.000472276 -0.000201514 0.000496186 9 1 -0.000308262 0.000197264 -0.000342164 10 1 -0.001670889 0.000868240 -0.001843723 11 1 0.000042640 -0.001129394 0.000176236 12 1 0.001531694 -0.000292704 0.004481944 13 1 -0.001636683 -0.000721760 -0.001618662 14 1 0.002311155 -0.000905810 0.001386510 15 1 -0.004636990 0.000990905 0.000792874 16 1 0.001433098 -0.002657475 0.000308014 ------------------------------------------------------------------- Cartesian Forces: Max 0.010467187 RMS 0.003705836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009971222 RMS 0.003396325 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 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07858 0.00584 0.00971 0.01502 0.01630 Eigenvalues --- 0.02003 0.02096 0.02248 0.02700 0.02768 Eigenvalues --- 0.02960 0.03297 0.03570 0.05605 0.05930 Eigenvalues --- 0.07680 0.08189 0.09019 0.09635 0.10922 Eigenvalues --- 0.11854 0.12502 0.12811 0.14998 0.15036 Eigenvalues --- 0.15249 0.17327 0.21765 0.34421 0.34437 Eigenvalues --- 0.34437 0.34439 0.34441 0.34442 0.34447 Eigenvalues --- 0.34558 0.34597 0.34613 0.36504 0.37289 Eigenvalues --- 0.38626 0.390581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D37 D16 D39 D19 A16 1 0.28346 0.25022 0.24290 0.23404 0.23199 D40 A1 D36 A10 D42 1 0.22527 0.21135 0.19999 -0.18858 0.18471 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02948 0.12164 0.02317 -0.07858 2 R2 -0.65705 -0.12999 0.00192 0.00584 3 R3 0.00174 0.00513 0.00026 0.00971 4 R4 0.00127 -0.00489 -0.00007 0.01502 5 R5 -0.02791 -0.09391 0.00015 0.01630 6 R6 -0.00003 0.00022 0.00004 0.02003 7 R7 0.65485 -0.13268 -0.00118 0.02096 8 R8 -0.00181 0.00594 -0.00162 0.02248 9 R9 -0.00134 0.00147 -0.00190 0.02700 10 R10 -0.02977 0.10944 0.00099 0.02768 11 R11 -0.00134 -0.00208 0.00063 0.02960 12 R12 -0.00181 0.00418 0.00208 0.03297 13 R13 0.02822 -0.12139 0.00183 0.03570 14 R14 -0.00003 0.00034 0.00452 0.05605 15 R15 0.00127 0.00130 0.00985 0.05930 16 R16 0.00174 0.00591 0.00014 0.07680 17 A1 0.07309 0.21135 0.00433 0.08189 18 A2 -0.00481 -0.13900 0.00149 0.09019 19 A3 -0.01334 -0.00875 0.01343 0.09635 20 A4 -0.01721 0.03770 0.00307 0.10922 21 A5 0.00963 -0.00911 -0.00023 0.11854 22 A6 -0.01725 -0.00313 -0.00165 0.12502 23 A7 -0.00034 0.03248 -0.00171 0.12811 24 A8 0.00982 -0.03250 0.00076 0.14998 25 A9 -0.00936 -0.00303 0.00152 0.15036 26 A10 -0.07466 -0.18858 0.00007 0.15249 27 A11 -0.00475 0.05157 -0.00343 0.17327 28 A12 0.01649 0.02930 0.00511 0.21765 29 A13 0.01754 0.13975 0.00099 0.34421 30 A14 -0.00942 -0.10314 0.00016 0.34437 31 A15 0.01717 0.00279 0.00011 0.34437 32 A16 -0.07220 0.23199 0.00023 0.34439 33 A17 -0.01063 -0.02032 -0.00026 0.34441 34 A18 0.01826 0.03813 0.00038 0.34442 35 A19 0.01196 -0.00190 -0.00033 0.34447 36 A20 0.00619 -0.14696 0.00238 0.34558 37 A21 0.01738 -0.00381 -0.00010 0.34597 38 A22 0.00045 0.01405 0.00099 0.34613 39 A23 -0.00933 -0.02794 -0.00573 0.36504 40 A24 0.00852 -0.00227 0.00085 0.37289 41 A25 0.07294 -0.16430 0.00407 0.38626 42 A26 0.01014 -0.09578 -0.00501 0.39058 43 A27 -0.01726 0.07503 0.000001000.00000 44 A28 -0.01552 0.03096 0.000001000.00000 45 A29 0.00303 0.05041 0.000001000.00000 46 A30 -0.01717 0.02634 0.000001000.00000 47 D1 0.06311 0.04819 0.000001000.00000 48 D2 0.06462 0.05845 0.000001000.00000 49 D3 0.05918 0.17033 0.000001000.00000 50 D4 0.06069 0.18059 0.000001000.00000 51 D5 -0.00628 -0.08191 0.000001000.00000 52 D6 -0.00477 -0.07166 0.000001000.00000 53 D7 0.00267 0.14858 0.000001000.00000 54 D8 0.04024 0.01928 0.000001000.00000 55 D9 0.08943 0.02422 0.000001000.00000 56 D10 -0.09015 0.12962 0.000001000.00000 57 D11 -0.05258 0.00031 0.000001000.00000 58 D12 -0.00339 0.00525 0.000001000.00000 59 D13 -0.03809 0.09005 0.000001000.00000 60 D14 -0.00052 -0.03926 0.000001000.00000 61 D15 0.04867 -0.03432 0.000001000.00000 62 D16 0.06535 0.25022 0.000001000.00000 63 D17 0.05639 0.13763 0.000001000.00000 64 D18 -0.00711 -0.03186 0.000001000.00000 65 D19 0.06770 0.23404 0.000001000.00000 66 D20 0.05874 0.12145 0.000001000.00000 67 D21 -0.00476 -0.04804 0.000001000.00000 68 D22 -0.00375 0.16656 0.000001000.00000 69 D23 0.03726 0.11375 0.000001000.00000 70 D24 0.08922 0.12575 0.000001000.00000 71 D25 -0.08872 -0.00134 0.000001000.00000 72 D26 -0.04771 -0.05416 0.000001000.00000 73 D27 0.00425 -0.04215 0.000001000.00000 74 D28 -0.03976 0.03832 0.000001000.00000 75 D29 0.00125 -0.01450 0.000001000.00000 76 D30 0.05321 -0.00249 0.000001000.00000 77 D31 -0.06467 0.01802 0.000001000.00000 78 D32 -0.06518 0.07109 0.000001000.00000 79 D33 0.00425 -0.10486 0.000001000.00000 80 D34 0.00375 -0.05179 0.000001000.00000 81 D35 -0.06087 0.14692 0.000001000.00000 82 D36 -0.06138 0.19999 0.000001000.00000 83 D37 -0.06451 0.28346 0.000001000.00000 84 D38 0.00753 0.02447 0.000001000.00000 85 D39 -0.05584 0.24290 0.000001000.00000 86 D40 -0.06748 0.22527 0.000001000.00000 87 D41 0.00455 -0.03372 0.000001000.00000 88 D42 -0.05882 0.18471 0.000001000.00000 RFO step: Lambda0=6.322314187D-03 Lambda=-5.23287794D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05639966 RMS(Int)= 0.00204460 Iteration 2 RMS(Cart)= 0.00312322 RMS(Int)= 0.00092750 Iteration 3 RMS(Cart)= 0.00000437 RMS(Int)= 0.00092749 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62842 0.00682 0.00000 -0.01126 -0.01096 2.61746 R2 5.92967 0.00285 0.00000 0.09869 0.09833 6.02800 R3 2.03111 0.00086 0.00000 0.00172 0.00172 2.03283 R4 2.03179 0.00013 0.00000 0.00009 0.00009 2.03188 R5 2.60721 -0.00309 0.00000 0.02786 0.02820 2.63542 R6 2.03312 -0.00032 0.00000 -0.00107 -0.00107 2.03205 R7 5.89469 0.00484 0.00000 0.20841 0.20821 6.10290 R8 2.03193 0.00036 0.00000 -0.00077 -0.00077 2.03115 R9 2.02720 0.00076 0.00000 0.00080 0.00080 2.02800 R10 2.63650 0.00112 0.00000 -0.01790 -0.01758 2.61891 R11 2.03052 0.00073 0.00000 0.00096 0.00096 2.03148 R12 2.03080 0.00076 0.00000 0.00159 0.00159 2.03239 R13 2.61836 -0.00997 0.00000 0.02064 0.02095 2.63931 R14 2.03256 -0.00029 0.00000 -0.00042 -0.00042 2.03214 R15 2.02767 0.00080 0.00000 0.00050 0.00050 2.02817 R16 2.03093 0.00050 0.00000 -0.00041 -0.00041 2.03052 A1 1.03437 0.00742 0.00000 -0.02127 -0.02093 1.01344 A2 2.09814 -0.00554 0.00000 0.01861 0.01710 2.11524 A3 2.03499 0.00301 0.00000 0.04455 0.04296 2.07795 A4 2.51643 -0.00105 0.00000 -0.04925 -0.04974 2.46669 A5 1.63484 -0.00174 0.00000 -0.00403 -0.00374 1.63110 A6 1.98374 0.00108 0.00000 0.00592 0.00188 1.98562 A7 2.08257 0.00547 0.00000 0.02402 0.02385 2.10641 A8 2.07231 -0.00397 0.00000 -0.02213 -0.02249 2.04982 A9 2.07444 -0.00198 0.00000 -0.01320 -0.01313 2.06131 A10 0.97703 -0.00497 0.00000 0.05838 0.05925 1.03628 A11 2.08376 0.00199 0.00000 -0.00540 -0.00510 2.07866 A12 2.08005 0.00093 0.00000 -0.00708 -0.00881 2.07124 A13 2.36349 0.00603 0.00000 -0.00962 -0.01008 2.35341 A14 1.76650 -0.00316 0.00000 0.00783 0.00785 1.77434 A15 1.99564 -0.00142 0.00000 -0.01279 -0.01300 1.98264 A16 1.03780 0.00774 0.00000 -0.04428 -0.04428 0.99353 A17 1.61487 -0.00130 0.00000 0.00364 0.00554 1.62041 A18 2.53767 -0.00166 0.00000 -0.03988 -0.04079 2.49688 A19 2.02386 0.00382 0.00000 0.04763 0.04598 2.06984 A20 2.10926 -0.00640 0.00000 0.00305 -0.00001 2.10925 A21 1.98042 0.00124 0.00000 0.01543 0.01349 1.99391 A22 2.07690 0.00429 0.00000 0.02863 0.02951 2.10640 A23 2.07604 -0.00332 0.00000 -0.01713 -0.01776 2.05827 A24 2.08030 -0.00174 0.00000 -0.01266 -0.01278 2.06752 A25 0.97154 -0.00415 0.00000 0.06028 0.06147 1.03300 A26 1.74421 -0.00273 0.00000 0.00433 0.00407 1.74828 A27 2.40094 0.00425 0.00000 0.01581 0.01652 2.41746 A28 2.06613 0.00156 0.00000 -0.00366 -0.00542 2.06071 A29 2.09643 0.00095 0.00000 -0.02731 -0.02900 2.06743 A30 1.98975 -0.00060 0.00000 -0.01258 -0.01333 1.97642 D1 0.75796 -0.00097 0.00000 -0.02866 -0.02811 0.72985 D2 -2.03323 0.00096 0.00000 0.00953 0.00991 -2.02332 D3 -3.11326 0.00068 0.00000 -0.09579 -0.09651 3.07341 D4 0.37873 0.00261 0.00000 -0.05761 -0.05849 0.32024 D5 -0.59673 -0.00126 0.00000 0.02240 0.02405 -0.57267 D6 2.89527 0.00067 0.00000 0.06058 0.06207 2.95734 D7 3.05755 0.00291 0.00000 -0.01599 -0.01629 3.04126 D8 1.00341 -0.00152 0.00000 0.00112 0.00068 1.00410 D9 -1.50080 -0.00198 0.00000 -0.00682 -0.00656 -1.50736 D10 1.30922 0.00255 0.00000 -0.03830 -0.03802 1.27120 D11 -0.74491 -0.00187 0.00000 -0.02120 -0.02105 -0.76596 D12 3.03406 -0.00233 0.00000 -0.02913 -0.02830 3.00576 D13 -1.14985 0.00572 0.00000 0.04510 0.04407 -1.10577 D14 3.07920 0.00130 0.00000 0.06221 0.06105 3.14025 D15 0.57499 0.00084 0.00000 0.05427 0.05380 0.62879 D16 -0.81522 0.00825 0.00000 -0.01982 -0.01886 -0.83409 D17 -3.03711 0.00268 0.00000 -0.02164 -0.02171 -3.05881 D18 0.64715 0.00010 0.00000 0.03317 0.03352 0.68068 D19 1.97554 0.00592 0.00000 -0.05983 -0.05894 1.91660 D20 -0.24635 0.00035 0.00000 -0.06165 -0.06178 -0.30813 D21 -2.84527 -0.00224 0.00000 -0.00683 -0.00655 -2.85182 D22 3.04594 0.00213 0.00000 -0.03334 -0.03322 3.01272 D23 -1.16272 0.00540 0.00000 0.03329 0.03290 -1.12982 D24 1.28055 0.00252 0.00000 0.00888 0.00866 1.28920 D25 -1.50717 -0.00256 0.00000 0.01715 0.01734 -1.48983 D26 0.56735 0.00071 0.00000 0.08378 0.08347 0.65082 D27 3.01062 -0.00217 0.00000 0.05936 0.05922 3.06984 D28 0.99057 -0.00174 0.00000 -0.01193 -0.01222 0.97835 D29 3.06509 0.00154 0.00000 0.05470 0.05390 3.11899 D30 -0.77483 -0.00135 0.00000 0.03029 0.02965 -0.74517 D31 0.76540 -0.00158 0.00000 -0.02175 -0.02159 0.74381 D32 -2.03946 0.00127 0.00000 -0.01551 -0.01561 -2.05506 D33 -0.57300 -0.00205 0.00000 0.03613 0.03771 -0.53529 D34 2.90533 0.00081 0.00000 0.04236 0.04369 2.94903 D35 -3.08245 -0.00045 0.00000 -0.07971 -0.07941 3.12132 D36 0.39588 0.00241 0.00000 -0.07348 -0.07343 0.32245 D37 -0.81587 0.00854 0.00000 -0.04781 -0.04736 -0.86323 D38 0.62302 0.00098 0.00000 -0.00079 -0.00064 0.62238 D39 -3.07731 0.00450 0.00000 -0.08963 -0.08933 3.11655 D40 1.98816 0.00537 0.00000 -0.05491 -0.05429 1.93387 D41 -2.85614 -0.00219 0.00000 -0.00788 -0.00757 -2.86371 D42 -0.27328 0.00133 0.00000 -0.09672 -0.09626 -0.36954 Item Value Threshold Converged? Maximum Force 0.009971 0.000450 NO RMS Force 0.003396 0.000300 NO Maximum Displacement 0.192289 0.001800 NO RMS Displacement 0.058102 0.001200 NO Predicted change in Energy= 5.545415D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.578804 -0.151506 0.366527 2 6 0 -1.157165 0.483874 -0.789765 3 6 0 -0.151019 -0.070807 -1.580280 4 6 0 0.217715 0.175432 1.618654 5 6 0 1.113932 -0.497721 0.803611 6 6 0 1.505621 0.042061 -0.423533 7 1 0 -2.309593 0.298777 1.014898 8 1 0 -1.338862 1.540764 -0.868963 9 1 0 1.248432 -1.552216 0.965958 10 1 0 1.616604 1.107217 -0.494364 11 1 0 2.220189 -0.499014 -1.016147 12 1 0 -1.568421 -1.225974 0.405462 13 1 0 0.210117 0.480304 -2.429479 14 1 0 -0.133189 -1.134769 -1.719447 15 1 0 0.204380 1.250012 1.591297 16 1 0 -0.099937 -0.246433 2.555571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385099 0.000000 3 C 2.415603 1.394602 0.000000 4 C 2.214090 2.790325 3.229516 0.000000 5 C 2.749861 2.942832 2.732269 1.385869 0.000000 6 C 3.189881 2.723923 2.023675 2.418060 1.396663 7 H 1.075728 2.149223 3.395730 2.601350 3.521303 8 H 2.108977 1.075314 2.124641 3.236557 3.601267 9 H 3.211631 3.607648 3.261344 2.114984 1.075364 10 H 3.540643 2.858253 2.385675 2.699992 2.124440 11 H 4.057697 3.524747 2.474719 3.377419 2.129631 12 H 1.075224 2.126330 2.699372 2.574113 2.807827 13 H 3.378916 2.134979 1.074841 4.059604 3.496611 14 H 2.721745 2.129047 1.073173 3.603148 2.885648 15 H 2.577608 2.847847 3.453950 1.075011 2.121864 16 H 2.643477 3.583622 4.139893 1.075493 2.146156 6 7 8 9 10 6 C 0.000000 7 H 4.085443 0.000000 8 H 3.245859 2.456376 0.000000 9 H 2.130388 4.010999 4.430299 0.000000 10 H 1.073262 4.283278 3.010492 3.056252 0.000000 11 H 1.074506 5.027976 4.104778 2.445871 1.793475 12 H 3.427081 1.801559 3.054782 2.890545 4.049426 13 H 2.427799 4.271490 2.441131 4.091238 2.473034 14 H 2.397921 3.777358 3.055396 3.048695 3.096629 15 H 2.685500 2.749026 2.918735 3.055091 2.522845 16 H 3.396484 2.748364 4.056653 2.459683 3.752463 11 12 13 14 15 11 H 0.000000 12 H 4.111327 0.000000 13 H 2.645177 3.756524 0.000000 14 H 2.537165 2.565822 1.797350 0.000000 15 H 3.731132 3.267956 4.093791 4.094162 0.000000 16 H 4.266609 2.781891 5.047277 4.366466 1.806040 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 -0.952662 -1.276790 -0.308051 2 6 0 -1.443084 -0.129670 0.293696 3 6 0 -1.097562 1.131609 -0.190767 4 6 0 1.167237 -1.115503 0.310176 5 6 0 1.428957 0.097845 -0.306203 6 6 0 0.883698 1.282994 0.192577 7 1 0 -1.163179 -2.251375 0.095755 8 1 0 -1.772572 -0.207479 1.314326 9 1 0 1.774404 0.081386 -1.324438 10 1 0 0.782308 1.383835 1.256270 11 1 0 1.129009 2.206236 -0.299368 12 1 0 -0.777274 -1.275898 -1.368874 13 1 0 -1.429587 2.004745 0.340906 14 1 0 -1.030084 1.274773 -1.252206 15 1 0 0.996870 -1.127225 1.371537 16 1 0 1.570605 -2.031913 -0.082474 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5661519 3.7873037 2.3827902 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 228.9608334318 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-ts-QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996274 -0.001419 -0.005468 -0.086061 Ang= -9.90 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724524. 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) = -231.618113417 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005150712 0.005652410 -0.017381203 2 6 -0.005604521 0.000462342 0.027500316 3 6 0.024568964 -0.006436543 0.004471069 4 6 0.019812490 -0.008236844 -0.006938907 5 6 -0.019344639 0.004406341 0.015913353 6 6 -0.011355831 0.004971494 -0.015756158 7 1 0.001659340 0.002379806 -0.001193532 8 1 -0.001137252 0.000394708 -0.001687578 9 1 0.001817481 -0.000090415 0.000412075 10 1 0.001555739 0.001634999 0.001440245 11 1 0.000016178 -0.001018323 -0.001396209 12 1 0.005013764 0.001308601 0.003114623 13 1 -0.003058016 -0.000177777 -0.002374944 14 1 -0.001364767 -0.001530068 -0.000642080 15 1 -0.005268702 -0.001223066 -0.002794417 16 1 -0.002159516 -0.002497663 -0.002686653 ------------------------------------------------------------------- Cartesian Forces: Max 0.027500316 RMS 0.008551317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020018347 RMS 0.005095209 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 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 --- -0.15972 0.00330 0.00987 0.01545 0.01639 Eigenvalues --- 0.02075 0.02195 0.02312 0.02641 0.02799 Eigenvalues --- 0.03146 0.03299 0.03789 0.05539 0.07125 Eigenvalues --- 0.07869 0.08133 0.08678 0.10280 0.11371 Eigenvalues --- 0.11635 0.12562 0.12832 0.14911 0.15135 Eigenvalues --- 0.15160 0.18568 0.22083 0.34422 0.34437 Eigenvalues --- 0.34438 0.34439 0.34442 0.34442 0.34453 Eigenvalues --- 0.34555 0.34597 0.34613 0.37153 0.37497 Eigenvalues --- 0.38933 0.395941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 D39 A1 D37 D36 1 0.25887 0.23706 0.23345 0.23188 0.22567 D3 D19 A10 D42 D4 1 0.21066 0.19958 -0.19825 0.19816 0.19733 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03241 0.15302 -0.02719 -0.15972 2 R2 -0.65397 -0.05129 0.00500 0.00330 3 R3 0.00185 0.00672 0.00056 0.00987 4 R4 0.00138 0.00115 -0.00067 0.01545 5 R5 -0.02549 -0.15872 0.00018 0.01639 6 R6 0.00007 -0.00168 -0.00030 0.02075 7 R7 0.65832 -0.11086 0.00061 0.02195 8 R8 -0.00170 0.00247 0.00214 0.02312 9 R9 -0.00122 -0.00443 -0.00214 0.02641 10 R10 -0.03351 0.15005 -0.00089 0.02799 11 R11 -0.00123 0.00307 -0.00455 0.03146 12 R12 -0.00170 0.00537 -0.00131 0.03299 13 R13 0.02666 -0.16394 -0.00145 0.03789 14 R14 0.00007 -0.00078 -0.00534 0.05539 15 R15 0.00139 -0.00441 -0.00381 0.07125 16 R16 0.00185 0.00076 0.00045 0.07869 17 A1 0.07595 0.23345 -0.00279 0.08133 18 A2 -0.00080 -0.14532 -0.00252 0.08678 19 A3 -0.01115 -0.00775 0.00213 0.10280 20 A4 -0.01882 0.04361 -0.00477 0.11371 21 A5 0.00503 -0.00951 0.00116 0.11635 22 A6 -0.01635 0.01096 -0.00261 0.12562 23 A7 -0.00354 -0.00553 -0.00099 0.12832 24 A8 0.01320 -0.00938 0.00123 0.14911 25 A9 -0.00903 0.01820 -0.00116 0.15135 26 A10 -0.07603 -0.19825 0.00208 0.15160 27 A11 -0.00491 0.06110 0.01253 0.18568 28 A12 0.01894 0.02683 0.01746 0.22083 29 A13 0.01756 0.10377 0.00009 0.34422 30 A14 -0.00929 -0.08177 -0.00005 0.34437 31 A15 0.01850 0.01227 0.00034 0.34438 32 A16 -0.07444 0.25887 -0.00009 0.34439 33 A17 -0.00499 -0.02528 0.00019 0.34442 34 A18 0.01653 0.04521 -0.00035 0.34442 35 A19 0.01032 -0.01088 -0.00234 0.34453 36 A20 0.00295 -0.13458 0.00083 0.34555 37 A21 0.01569 -0.00064 0.00000 0.34597 38 A22 0.00357 -0.02307 0.00080 0.34613 39 A23 -0.01109 -0.00719 0.01056 0.37153 40 A24 0.00757 0.01871 0.00501 0.37497 41 A25 0.07569 -0.18392 -0.00331 0.38933 42 A26 0.00998 -0.07486 -0.02770 0.39594 43 A27 -0.01648 0.04824 0.000001000.00000 44 A28 -0.01686 0.02498 0.000001000.00000 45 A29 -0.00116 0.08490 0.000001000.00000 46 A30 -0.01773 0.02581 0.000001000.00000 47 D1 0.06568 0.06197 0.000001000.00000 48 D2 0.06580 0.04864 0.000001000.00000 49 D3 0.06135 0.21066 0.000001000.00000 50 D4 0.06146 0.19733 0.000001000.00000 51 D5 -0.00703 -0.10548 0.000001000.00000 52 D6 -0.00692 -0.11880 0.000001000.00000 53 D7 0.00715 0.09357 0.000001000.00000 54 D8 0.04013 0.00287 0.000001000.00000 55 D9 0.09151 0.01373 0.000001000.00000 56 D10 -0.08602 0.08123 0.000001000.00000 57 D11 -0.05303 -0.00947 0.000001000.00000 58 D12 -0.00166 0.00139 0.000001000.00000 59 D13 -0.03460 0.01514 0.000001000.00000 60 D14 -0.00162 -0.07556 0.000001000.00000 61 D15 0.04975 -0.06470 0.000001000.00000 62 D16 0.05845 0.19217 0.000001000.00000 63 D17 0.05483 0.13745 0.000001000.00000 64 D18 -0.00960 -0.04597 0.000001000.00000 65 D19 0.06315 0.19958 0.000001000.00000 66 D20 0.05953 0.14486 0.000001000.00000 67 D21 -0.00490 -0.03856 0.000001000.00000 68 D22 -0.00888 0.11369 0.000001000.00000 69 D23 0.03436 0.02612 0.000001000.00000 70 D24 0.08625 0.04397 0.000001000.00000 71 D25 -0.09070 -0.01426 0.000001000.00000 72 D26 -0.04746 -0.10183 0.000001000.00000 73 D27 0.00443 -0.08398 0.000001000.00000 74 D28 -0.04107 0.02386 0.000001000.00000 75 D29 0.00216 -0.06372 0.000001000.00000 76 D30 0.05405 -0.04586 0.000001000.00000 77 D31 -0.06383 0.04703 0.000001000.00000 78 D32 -0.06539 0.08073 0.000001000.00000 79 D33 0.00888 -0.12427 0.000001000.00000 80 D34 0.00731 -0.09057 0.000001000.00000 81 D35 -0.05848 0.19197 0.000001000.00000 82 D36 -0.06004 0.22567 0.000001000.00000 83 D37 -0.06230 0.23188 0.000001000.00000 84 D38 0.00592 0.01041 0.000001000.00000 85 D39 -0.05778 0.23706 0.000001000.00000 86 D40 -0.06431 0.19299 0.000001000.00000 87 D41 0.00391 -0.02849 0.000001000.00000 88 D42 -0.05979 0.19816 0.000001000.00000 RFO step: Lambda0=4.500305998D-03 Lambda=-8.61556731D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08683204 RMS(Int)= 0.00262331 Iteration 2 RMS(Cart)= 0.00299765 RMS(Int)= 0.00060328 Iteration 3 RMS(Cart)= 0.00000520 RMS(Int)= 0.00060327 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00060327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61746 -0.01505 0.00000 0.00695 0.00675 2.62421 R2 6.02800 -0.00942 0.00000 -0.17378 -0.17386 5.85414 R3 2.03283 -0.00085 0.00000 0.00160 0.00160 2.03444 R4 2.03188 -0.00115 0.00000 -0.00472 -0.00472 2.02716 R5 2.63542 0.02002 0.00000 0.01412 0.01398 2.64940 R6 2.03205 0.00070 0.00000 0.00053 0.00053 2.03258 R7 6.10290 -0.01145 0.00000 -0.11794 -0.11757 5.98533 R8 2.03115 0.00076 0.00000 0.00341 0.00341 2.03456 R9 2.02800 0.00158 0.00000 0.00466 0.00466 2.03267 R10 2.61891 -0.01733 0.00000 -0.00215 -0.00228 2.61663 R11 2.03148 -0.00109 0.00000 -0.00383 -0.00383 2.02765 R12 2.03239 -0.00072 0.00000 0.00190 0.00190 2.03429 R13 2.63931 0.01549 0.00000 -0.00462 -0.00482 2.63449 R14 2.03214 0.00038 0.00000 0.00037 0.00037 2.03251 R15 2.02817 0.00169 0.00000 0.00367 0.00367 2.03185 R16 2.03052 0.00129 0.00000 0.00414 0.00414 2.03466 A1 1.01344 -0.01224 0.00000 0.01310 0.01247 1.02591 A2 2.11524 0.00758 0.00000 -0.01659 -0.01652 2.09873 A3 2.07795 -0.00235 0.00000 0.00963 0.00967 2.08762 A4 2.46669 0.00368 0.00000 -0.01235 -0.01222 2.45447 A5 1.63110 -0.00058 0.00000 0.01537 0.01557 1.64667 A6 1.98562 -0.00119 0.00000 -0.00038 -0.00049 1.98513 A7 2.10641 0.00419 0.00000 0.00690 0.00679 2.11320 A8 2.04982 -0.00028 0.00000 -0.02375 -0.02453 2.02529 A9 2.06131 -0.00340 0.00000 -0.00453 -0.00538 2.05593 A10 1.03628 0.00291 0.00000 -0.03344 -0.03146 1.00483 A11 2.07866 -0.00344 0.00000 0.00097 0.00263 2.08130 A12 2.07124 0.00155 0.00000 0.00486 0.00350 2.07474 A13 2.35341 0.00034 0.00000 0.08314 0.08228 2.43568 A14 1.77434 0.00024 0.00000 -0.03844 -0.03860 1.73575 A15 1.98264 0.00005 0.00000 -0.01330 -0.01373 1.96891 A16 0.99353 -0.01157 0.00000 0.01172 0.01141 1.00494 A17 1.62041 -0.00028 0.00000 0.00713 0.00742 1.62783 A18 2.49688 0.00222 0.00000 0.00095 0.00057 2.49744 A19 2.06984 -0.00173 0.00000 0.02178 0.02178 2.09162 A20 2.10925 0.00745 0.00000 -0.03289 -0.03274 2.07651 A21 1.99391 -0.00111 0.00000 0.00378 0.00366 1.99757 A22 2.10640 0.00364 0.00000 0.00508 0.00386 2.11027 A23 2.05827 -0.00058 0.00000 -0.01539 -0.01523 2.04305 A24 2.06752 -0.00314 0.00000 -0.00092 -0.00050 2.06703 A25 1.03300 0.00346 0.00000 -0.01843 -0.01690 1.01610 A26 1.74828 0.00052 0.00000 -0.04506 -0.04525 1.70303 A27 2.41746 -0.00177 0.00000 0.07503 0.07446 2.49193 A28 2.06071 0.00155 0.00000 0.00952 0.00822 2.06893 A29 2.06743 -0.00356 0.00000 -0.02013 -0.01769 2.04974 A30 1.97642 0.00093 0.00000 0.00065 -0.00020 1.97622 D1 0.72985 -0.00379 0.00000 -0.00973 -0.00970 0.72015 D2 -2.02332 -0.00443 0.00000 0.05198 0.05181 -1.97151 D3 3.07341 -0.00439 0.00000 -0.01681 -0.01680 3.05661 D4 0.32024 -0.00504 0.00000 0.04491 0.04471 0.36495 D5 -0.57267 0.00429 0.00000 -0.03329 -0.03302 -0.60569 D6 2.95734 0.00364 0.00000 0.02843 0.02849 2.98583 D7 3.04126 0.00093 0.00000 0.09861 0.09852 3.13978 D8 1.00410 -0.00024 0.00000 0.05963 0.05898 1.06308 D9 -1.50736 -0.00028 0.00000 0.01644 0.01546 -1.49191 D10 1.27120 0.00392 0.00000 0.10613 0.10666 1.37786 D11 -0.76596 0.00275 0.00000 0.06715 0.06712 -0.69884 D12 3.00576 0.00271 0.00000 0.02396 0.02359 3.02935 D13 -1.10577 0.00242 0.00000 0.09537 0.09576 -1.01001 D14 3.14025 0.00125 0.00000 0.05639 0.05622 -3.08671 D15 0.62879 0.00121 0.00000 0.01321 0.01269 0.64148 D16 -0.83409 -0.00157 0.00000 0.11621 0.11673 -0.71735 D17 -3.05881 -0.00379 0.00000 0.02602 0.02619 -3.03263 D18 0.68068 -0.00053 0.00000 0.04382 0.04425 0.72492 D19 1.91660 -0.00023 0.00000 0.04997 0.05012 1.96672 D20 -0.30813 -0.00245 0.00000 -0.04022 -0.04043 -0.34855 D21 -2.85182 0.00081 0.00000 -0.02243 -0.02236 -2.87419 D22 3.01272 0.00115 0.00000 0.10794 0.10873 3.12146 D23 -1.12982 0.00335 0.00000 0.12559 0.12625 -1.00357 D24 1.28920 0.00372 0.00000 0.15050 0.15131 1.44051 D25 -1.48983 -0.00142 0.00000 0.04685 0.04649 -1.44334 D26 0.65082 0.00078 0.00000 0.06451 0.06401 0.71483 D27 3.06984 0.00115 0.00000 0.08942 0.08907 -3.12428 D28 0.97835 -0.00033 0.00000 0.07863 0.07825 1.05660 D29 3.11899 0.00187 0.00000 0.09628 0.09577 -3.06842 D30 -0.74517 0.00225 0.00000 0.12119 0.12083 -0.62435 D31 0.74381 -0.00464 0.00000 -0.02410 -0.02333 0.72048 D32 -2.05506 -0.00371 0.00000 0.01263 0.01319 -2.04187 D33 -0.53529 0.00315 0.00000 -0.02478 -0.02446 -0.55974 D34 2.94903 0.00408 0.00000 0.01195 0.01206 2.96109 D35 3.12132 -0.00646 0.00000 -0.01035 -0.01012 3.11120 D36 0.32245 -0.00553 0.00000 0.02639 0.02639 0.34884 D37 -0.86323 -0.00072 0.00000 0.12371 0.12407 -0.73916 D38 0.62238 0.00098 0.00000 0.04803 0.04814 0.67052 D39 3.11655 -0.00042 0.00000 0.03237 0.03282 -3.13382 D40 1.93387 -0.00116 0.00000 0.08402 0.08426 2.01813 D41 -2.86371 0.00055 0.00000 0.00834 0.00833 -2.85538 D42 -0.36954 -0.00085 0.00000 -0.00732 -0.00699 -0.37653 Item Value Threshold Converged? Maximum Force 0.020018 0.000450 NO RMS Force 0.005095 0.000300 NO Maximum Displacement 0.339973 0.001800 NO RMS Displacement 0.086076 0.001200 NO Predicted change in Energy=-3.009244D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491229 -0.079494 0.427661 2 6 0 -1.122031 0.486343 -0.785570 3 6 0 -0.129474 -0.098427 -1.584620 4 6 0 0.126649 0.103390 1.565851 5 6 0 1.096248 -0.494987 0.779018 6 6 0 1.479827 0.068509 -0.437077 7 1 0 -2.197904 0.421411 1.066975 8 1 0 -1.283593 1.545421 -0.881269 9 1 0 1.275816 -1.543646 0.936793 10 1 0 1.554090 1.138893 -0.506593 11 1 0 2.233545 -0.447377 -1.007207 12 1 0 -1.491124 -1.146667 0.536681 13 1 0 0.205544 0.416857 -2.468591 14 1 0 -0.114861 -1.168307 -1.694842 15 1 0 0.024474 1.171499 1.567226 16 1 0 -0.165980 -0.373419 2.485564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388671 0.000000 3 C 2.429817 1.402001 0.000000 4 C 1.986568 2.689803 3.167301 0.000000 5 C 2.644073 2.886470 2.691920 1.384660 0.000000 6 C 3.097879 2.658138 1.983576 2.417442 1.394111 7 H 1.076577 2.143279 3.402880 2.398658 3.431347 8 H 2.096844 1.075596 2.128128 3.171219 3.547317 9 H 3.171671 3.582885 3.228161 2.104525 1.075558 10 H 3.410464 2.768623 2.351062 2.721191 2.128844 11 H 4.008507 3.490107 2.457444 3.370902 2.118091 12 H 1.072727 2.133377 2.729985 2.288891 2.679163 13 H 3.393181 2.144724 1.076643 4.047370 3.488807 14 H 2.754074 2.139867 1.075642 3.508227 2.835512 15 H 2.271772 2.705469 3.401550 1.072987 2.132405 16 H 2.465288 3.514761 4.079626 1.076499 2.126100 6 7 8 9 10 6 C 0.000000 7 H 3.989037 0.000000 8 H 3.164659 2.427965 0.000000 9 H 2.127953 3.993136 4.404346 0.000000 10 H 1.075206 4.131387 2.891037 3.058892 0.000000 11 H 1.076698 4.969383 4.044424 2.428618 1.796810 12 H 3.354313 1.799894 3.049752 2.823764 3.947852 13 H 2.423261 4.275138 2.451688 4.072554 2.487840 14 H 2.377965 3.807086 3.064662 3.000061 3.085532 15 H 2.711433 2.398301 2.801068 3.055376 2.577113 16 H 3.383166 2.602473 4.033184 2.418037 3.768121 11 12 13 14 15 11 H 0.000000 12 H 4.092158 0.000000 13 H 2.644869 3.788793 0.000000 14 H 2.550998 2.621882 1.792789 0.000000 15 H 3.758784 2.955158 4.109755 4.016864 0.000000 16 H 4.238236 2.480336 5.030529 4.255615 1.807316 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 -0.357883 -1.485396 -0.261795 2 6 0 -1.296372 -0.597355 0.247154 3 6 0 -1.399352 0.709869 -0.248998 4 6 0 1.391461 -0.699804 0.256947 5 6 0 1.289556 0.582700 -0.254993 6 6 0 0.356110 1.484702 0.253553 7 1 0 -0.236986 -2.459326 0.180767 8 1 0 -1.616566 -0.776785 1.258187 9 1 0 1.670214 0.744887 -1.247777 10 1 0 0.173729 1.492557 1.313149 11 1 0 0.319967 2.464745 -0.190843 12 1 0 -0.105273 -1.450144 -1.303759 13 1 0 -2.065740 1.404574 0.233156 14 1 0 -1.326592 0.869900 -1.310177 15 1 0 1.182412 -0.878879 1.294024 16 1 0 2.103715 -1.379825 -0.177928 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901156 4.0938650 2.4781096 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3062166951 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-ts-QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984608 -0.005415 0.014639 -0.174078 Ang= -20.13 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724677. 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) = -231.616331735 A.U. after 12 cycles NFock= 12 Conv=0.72D-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 -0.005735019 -0.011091780 -0.004598715 2 6 0.005245817 0.002871755 0.007906331 3 6 0.001459056 -0.003638941 0.006184359 4 6 0.006815325 0.008229983 -0.000748374 5 6 -0.004916209 -0.000498738 0.002091967 6 6 0.001693714 0.002488508 -0.003138046 7 1 -0.001026286 0.000329980 -0.003031524 8 1 -0.001544310 0.000578778 -0.004091288 9 1 0.002912909 -0.000079776 -0.000133378 10 1 0.001105373 -0.000346599 0.001381451 11 1 -0.001368463 0.000170369 -0.002351309 12 1 -0.006777935 -0.001452547 -0.004541533 13 1 -0.002176726 0.000978969 0.000219857 14 1 -0.000964656 0.000268055 0.001076817 15 1 0.007688016 0.001016477 0.005301518 16 1 -0.002410604 0.000175509 -0.001528133 ------------------------------------------------------------------- Cartesian Forces: Max 0.011091780 RMS 0.003855214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011317454 RMS 0.004089641 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 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 --- -0.14069 -0.00529 0.00931 0.01540 0.01663 Eigenvalues --- 0.01988 0.02131 0.02276 0.02700 0.02942 Eigenvalues --- 0.03099 0.03589 0.04871 0.05850 0.07185 Eigenvalues --- 0.08065 0.08426 0.08854 0.11087 0.11622 Eigenvalues --- 0.11836 0.12565 0.13216 0.14662 0.15085 Eigenvalues --- 0.15800 0.18891 0.23216 0.34423 0.34437 Eigenvalues --- 0.34439 0.34439 0.34442 0.34445 0.34454 Eigenvalues --- 0.34559 0.34597 0.34620 0.37198 0.37500 Eigenvalues --- 0.39051 0.397471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 D3 D39 A1 D36 1 0.26319 0.23852 0.23230 0.23049 0.22037 D42 D35 D19 D4 D37 1 0.21131 0.20088 0.19411 0.19270 0.18926 QST in optimization variable space. Eigenvectors 1 and 10 swapped, overlap= 0.7209 Tangent TS vect // Eig F Eigenval 1 R1 0.02940 0.04454 0.00240 0.02942 2 R2 -0.65492 0.52727 0.00290 -0.00529 3 R3 0.00189 0.00125 0.00033 0.00931 4 R4 0.00144 0.00185 0.00043 0.01540 5 R5 -0.02898 -0.01861 -0.00055 0.01663 6 R6 0.00011 -0.00117 0.00057 0.01988 7 R7 0.66280 -0.40470 0.00033 0.02131 8 R8 -0.00167 0.00092 -0.00114 0.02276 9 R9 -0.00119 0.00223 0.00080 0.02700 10 R10 -0.02997 0.01990 -0.01664 -0.14069 11 R11 -0.00118 0.00118 -0.00064 0.03099 12 R12 -0.00167 0.00049 -0.00024 0.03589 13 R13 0.02970 -0.00753 0.00984 0.04871 14 R14 0.00011 -0.00084 0.00657 0.05850 15 R15 0.00143 0.00343 -0.00124 0.07185 16 R16 0.00189 0.00147 0.00249 0.08065 17 A1 0.07457 -0.07592 0.00514 0.08426 18 A2 -0.00064 -0.04154 0.00276 0.08854 19 A3 -0.01110 0.12422 -0.00471 0.11087 20 A4 -0.01487 0.04847 -0.01175 0.11622 21 A5 0.00308 -0.07445 -0.00198 0.11836 22 A6 -0.01702 0.00936 0.00098 0.12565 23 A7 0.00047 0.02257 0.01136 0.13216 24 A8 0.01499 0.02753 -0.00270 0.14662 25 A9 -0.01452 0.02438 0.00484 0.15085 26 A10 -0.07344 0.02934 0.00216 0.15800 27 A11 -0.00072 0.02374 -0.01514 0.18891 28 A12 0.01717 -0.08677 -0.01843 0.23216 29 A13 0.01263 0.02445 -0.00066 0.34423 30 A14 -0.00622 0.04893 -0.00005 0.34437 31 A15 0.01736 -0.02982 0.00039 0.34439 32 A16 -0.07183 0.08698 0.00045 0.34439 33 A17 -0.00190 -0.01840 -0.00010 0.34442 34 A18 0.01063 -0.01546 -0.00112 0.34445 35 A19 0.01026 0.01012 -0.00070 0.34454 36 A20 0.00287 0.02880 -0.00067 0.34559 37 A21 0.01614 -0.04134 0.00038 0.34597 38 A22 -0.00065 0.00031 0.00181 0.34620 39 A23 -0.01173 -0.00290 -0.00627 0.37198 40 A24 0.01281 0.01381 -0.00090 0.37500 41 A25 0.07371 -0.03488 -0.00466 0.39051 42 A26 0.00682 0.00173 0.00536 0.39747 43 A27 -0.01141 0.03175 0.000001000.00000 44 A28 -0.01504 -0.02562 0.000001000.00000 45 A29 -0.00563 0.02023 0.000001000.00000 46 A30 -0.01650 -0.00880 0.000001000.00000 47 D1 0.05979 -0.00339 0.000001000.00000 48 D2 0.06110 -0.18737 0.000001000.00000 49 D3 0.05913 0.04880 0.000001000.00000 50 D4 0.06044 -0.13518 0.000001000.00000 51 D5 -0.00795 0.25077 0.000001000.00000 52 D6 -0.00664 0.06679 0.000001000.00000 53 D7 -0.00015 -0.06709 0.000001000.00000 54 D8 0.03620 -0.04212 0.000001000.00000 55 D9 0.08964 -0.09272 0.000001000.00000 56 D10 -0.08860 0.10412 0.000001000.00000 57 D11 -0.05225 0.12908 0.000001000.00000 58 D12 0.00119 0.07849 0.000001000.00000 59 D13 -0.03738 0.15461 0.000001000.00000 60 D14 -0.00103 0.17958 0.000001000.00000 61 D15 0.05242 0.12898 0.000001000.00000 62 D16 0.05486 -0.08844 0.000001000.00000 63 D17 0.05242 -0.11463 0.000001000.00000 64 D18 -0.01260 0.05789 0.000001000.00000 65 D19 0.06090 0.09942 0.000001000.00000 66 D20 0.05846 0.07322 0.000001000.00000 67 D21 -0.00656 0.24574 0.000001000.00000 68 D22 -0.00282 0.02574 0.000001000.00000 69 D23 0.03669 0.02078 0.000001000.00000 70 D24 0.08861 -0.14229 0.000001000.00000 71 D25 -0.09005 0.08457 0.000001000.00000 72 D26 -0.05054 0.07961 0.000001000.00000 73 D27 0.00138 -0.08346 0.000001000.00000 74 D28 -0.03851 0.16480 0.000001000.00000 75 D29 0.00100 0.15984 0.000001000.00000 76 D30 0.05292 -0.00322 0.000001000.00000 77 D31 -0.05607 -0.01112 0.000001000.00000 78 D32 -0.06003 -0.04656 0.000001000.00000 79 D33 0.01185 -0.04509 0.000001000.00000 80 D34 0.00789 -0.08053 0.000001000.00000 81 D35 -0.05378 -0.02788 0.000001000.00000 82 D36 -0.05774 -0.06332 0.000001000.00000 83 D37 -0.06121 0.07360 0.000001000.00000 84 D38 0.00677 0.07154 0.000001000.00000 85 D39 -0.05673 0.04655 0.000001000.00000 86 D40 -0.06241 0.10594 0.000001000.00000 87 D41 0.00557 0.10388 0.000001000.00000 88 D42 -0.05794 0.07889 0.000001000.00000 RFO step: Lambda0=2.961476841D-02 Lambda=-8.61699361D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.034 Iteration 1 RMS(Cart)= 0.04650458 RMS(Int)= 0.00228489 Iteration 2 RMS(Cart)= 0.00279542 RMS(Int)= 0.00056994 Iteration 3 RMS(Cart)= 0.00000226 RMS(Int)= 0.00056993 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62421 -0.00520 0.00000 -0.02103 -0.02101 2.60320 R2 5.85414 0.00710 0.00000 -0.21872 -0.21878 5.63536 R3 2.03444 -0.00097 0.00000 -0.00057 -0.00057 2.03387 R4 2.02716 0.00098 0.00000 -0.00066 -0.00066 2.02650 R5 2.64940 -0.00351 0.00000 0.01049 0.01081 2.66021 R6 2.03258 0.00117 0.00000 0.00059 0.00059 2.03317 R7 5.98533 0.00010 0.00000 0.17182 0.17159 6.15692 R8 2.03456 -0.00039 0.00000 -0.00044 -0.00044 2.03412 R9 2.03267 -0.00039 0.00000 -0.00074 -0.00074 2.03193 R10 2.61663 -0.00184 0.00000 -0.01076 -0.01042 2.60620 R11 2.02765 0.00029 0.00000 -0.00046 -0.00046 2.02719 R12 2.03429 -0.00073 0.00000 -0.00019 -0.00019 2.03410 R13 2.63449 0.00172 0.00000 0.00604 0.00605 2.64054 R14 2.03251 0.00054 0.00000 0.00038 0.00038 2.03289 R15 2.03185 -0.00036 0.00000 -0.00128 -0.00128 2.03057 R16 2.03466 0.00021 0.00000 -0.00055 -0.00055 2.03412 A1 1.02591 -0.00557 0.00000 0.02623 0.02747 1.05338 A2 2.09873 0.00282 0.00000 0.01766 0.01783 2.11656 A3 2.08762 -0.00148 0.00000 -0.05248 -0.05469 2.03293 A4 2.45447 0.00143 0.00000 -0.02061 -0.02168 2.43279 A5 1.64667 0.00418 0.00000 0.03597 0.03839 1.68506 A6 1.98513 -0.00219 0.00000 -0.00423 -0.00535 1.97978 A7 2.11320 -0.00640 0.00000 -0.01049 -0.01117 2.10203 A8 2.02529 0.00806 0.00000 -0.01060 -0.01193 2.01336 A9 2.05593 -0.00021 0.00000 -0.01067 -0.01163 2.04430 A10 1.00483 0.01132 0.00000 -0.00655 -0.00582 0.99900 A11 2.08130 -0.00630 0.00000 -0.01188 -0.01247 2.06882 A12 2.07474 -0.00100 0.00000 0.03476 0.03413 2.10887 A13 2.43568 -0.00585 0.00000 -0.00999 -0.01004 2.42564 A14 1.73575 0.00038 0.00000 -0.01988 -0.01991 1.71583 A15 1.96891 0.00341 0.00000 0.01180 0.01113 1.98003 A16 1.00494 -0.00536 0.00000 -0.04181 -0.04140 0.96353 A17 1.62783 0.00499 0.00000 0.01213 0.01163 1.63946 A18 2.49744 -0.00117 0.00000 0.00554 0.00429 2.50173 A19 2.09162 -0.00165 0.00000 -0.00419 -0.00427 2.08735 A20 2.07651 0.00360 0.00000 -0.01192 -0.01172 2.06479 A21 1.99757 -0.00211 0.00000 0.01710 0.01675 2.01432 A22 2.11027 -0.00456 0.00000 -0.00012 0.00025 2.11052 A23 2.04305 0.00596 0.00000 0.00170 0.00154 2.04459 A24 2.06703 -0.00052 0.00000 -0.00636 -0.00663 2.06040 A25 1.01610 0.00974 0.00000 0.02060 0.02078 1.03688 A26 1.70303 0.00207 0.00000 -0.00052 -0.00055 1.70248 A27 2.49193 -0.00667 0.00000 -0.01240 -0.01266 2.47927 A28 2.06893 -0.00072 0.00000 0.00943 0.00938 2.07831 A29 2.04974 -0.00530 0.00000 -0.01058 -0.01047 2.03927 A30 1.97622 0.00248 0.00000 0.00252 0.00246 1.97868 D1 0.72015 0.00181 0.00000 0.00120 0.00082 0.72097 D2 -1.97151 -0.00178 0.00000 0.07969 0.07903 -1.89248 D3 3.05661 0.00146 0.00000 -0.02236 -0.02211 3.03450 D4 0.36495 -0.00213 0.00000 0.05612 0.05610 0.42105 D5 -0.60569 -0.00099 0.00000 -0.10811 -0.10678 -0.71247 D6 2.98583 -0.00459 0.00000 -0.02963 -0.02857 2.95726 D7 3.13978 -0.00364 0.00000 0.02737 0.02702 -3.11638 D8 1.06308 0.00040 0.00000 0.01974 0.01945 1.08253 D9 -1.49191 0.00300 0.00000 0.04162 0.04132 -1.45059 D10 1.37786 -0.00142 0.00000 -0.03862 -0.03845 1.33940 D11 -0.69884 0.00262 0.00000 -0.04625 -0.04602 -0.74487 D12 3.02935 0.00522 0.00000 -0.02437 -0.02415 3.00520 D13 -1.01001 -0.00659 0.00000 -0.06760 -0.06762 -1.07764 D14 -3.08671 -0.00255 0.00000 -0.07524 -0.07519 3.12128 D15 0.64148 0.00005 0.00000 -0.05335 -0.05332 0.58816 D16 -0.71735 -0.01061 0.00000 0.03355 0.03411 -0.68325 D17 -3.03263 -0.00779 0.00000 0.04255 0.04258 -2.99005 D18 0.72492 -0.00217 0.00000 -0.02213 -0.02232 0.70260 D19 1.96672 -0.00496 0.00000 -0.04623 -0.04551 1.92121 D20 -0.34855 -0.00214 0.00000 -0.03724 -0.03704 -0.38559 D21 -2.87419 0.00349 0.00000 -0.10191 -0.10194 -2.97613 D22 3.12146 -0.00222 0.00000 -0.00914 -0.00939 3.11207 D23 -1.00357 -0.00598 0.00000 -0.00831 -0.00834 -1.01191 D24 1.44051 -0.00224 0.00000 0.06736 0.06730 1.50781 D25 -1.44334 0.00272 0.00000 -0.03074 -0.03087 -1.47421 D26 0.71483 -0.00104 0.00000 -0.02991 -0.02983 0.68500 D27 -3.12428 0.00270 0.00000 0.04576 0.04582 -3.07846 D28 1.05660 0.00094 0.00000 -0.06423 -0.06440 0.99220 D29 -3.06842 -0.00281 0.00000 -0.06340 -0.06335 -3.13177 D30 -0.62435 0.00092 0.00000 0.01227 0.01230 -0.61205 D31 0.72048 0.00223 0.00000 0.00326 0.00272 0.72321 D32 -2.04187 -0.00030 0.00000 0.01845 0.01789 -2.02399 D33 -0.55974 -0.00202 0.00000 0.01548 0.01536 -0.54438 D34 2.96109 -0.00455 0.00000 0.03067 0.03053 2.99161 D35 3.11120 -0.00108 0.00000 0.00841 0.00886 3.12006 D36 0.34884 -0.00361 0.00000 0.02360 0.02402 0.37286 D37 -0.73916 -0.01054 0.00000 -0.03339 -0.03375 -0.77291 D38 0.67052 -0.00088 0.00000 -0.02742 -0.02748 0.64304 D39 -3.13382 -0.00545 0.00000 -0.02444 -0.02458 3.12479 D40 2.01813 -0.00662 0.00000 -0.04706 -0.04731 1.97082 D41 -2.85538 0.00303 0.00000 -0.04109 -0.04103 -2.89641 D42 -0.37653 -0.00153 0.00000 -0.03811 -0.03813 -0.41466 Item Value Threshold Converged? Maximum Force 0.011317 0.000450 NO RMS Force 0.004090 0.000300 NO Maximum Displacement 0.145532 0.001800 NO RMS Displacement 0.048142 0.001200 NO Predicted change in Energy= 2.965436D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441935 -0.070533 0.410405 2 6 0 -1.118945 0.472082 -0.813890 3 6 0 -0.127429 -0.121466 -1.617801 4 6 0 0.135355 0.111963 1.621283 5 6 0 1.063795 -0.489512 0.797715 6 6 0 1.416082 0.084277 -0.426681 7 1 0 -2.125731 0.424525 1.078021 8 1 0 -1.240485 1.538254 -0.891859 9 1 0 1.221894 -1.545891 0.925504 10 1 0 1.483299 1.154057 -0.501987 11 1 0 2.158981 -0.432312 -1.009684 12 1 0 -1.497138 -1.140358 0.459669 13 1 0 0.201372 0.401891 -2.499078 14 1 0 -0.054297 -1.190840 -1.702987 15 1 0 0.044686 1.180859 1.625641 16 1 0 -0.119505 -0.376995 2.545728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377553 0.000000 3 C 2.417466 1.407721 0.000000 4 C 1.996841 2.762792 3.258100 0.000000 5 C 2.569871 2.878592 2.718307 1.379144 0.000000 6 C 2.982103 2.593585 1.960491 2.415613 1.397314 7 H 1.076277 2.143644 3.399821 2.346346 3.329732 8 H 2.079584 1.075906 2.126160 3.200489 3.503742 9 H 3.088364 3.546440 3.212174 2.100751 1.075761 10 H 3.299859 2.708144 2.338043 2.722350 2.136944 11 H 3.887690 3.406033 2.386232 3.363523 2.114095 12 H 1.072380 2.089245 2.688889 2.362771 2.663880 13 H 3.374720 2.141967 1.076411 4.131077 3.522389 14 H 2.765330 2.165474 1.075251 3.575477 2.827632 15 H 2.291904 2.794229 3.499371 1.072743 2.124661 16 H 2.530285 3.606500 4.171371 1.076397 2.113861 6 7 8 9 10 6 C 0.000000 7 H 3.863203 0.000000 8 H 3.063950 2.429915 0.000000 9 H 2.126866 3.887467 4.344890 0.000000 10 H 1.074532 4.006712 2.778238 3.065254 0.000000 11 H 1.076409 4.842669 3.931079 2.421393 1.797462 12 H 3.282102 1.796204 3.011222 2.788296 3.882283 13 H 2.423062 4.267501 2.439964 4.069777 2.489471 14 H 2.327422 3.825474 3.084303 2.943414 3.050433 15 H 2.700971 2.362761 2.849071 3.051422 2.568487 16 H 3.377279 2.611808 4.091672 2.406407 3.768510 11 12 13 14 15 11 H 0.000000 12 H 4.003440 0.000000 13 H 2.597388 3.744015 0.000000 14 H 2.440212 2.600273 1.798866 0.000000 15 H 3.743996 3.020722 4.200554 4.088339 0.000000 16 H 4.223212 2.613855 5.114655 4.326450 1.816707 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 0.045144 -1.470956 -0.257651 2 6 0 -1.108870 -0.909501 0.243020 3 6 0 -1.571060 0.326793 -0.246504 4 6 0 1.587147 -0.305750 0.244242 5 6 0 1.091038 0.876447 -0.264014 6 6 0 -0.058995 1.461915 0.271838 7 1 0 0.463807 -2.364452 0.172184 8 1 0 -1.326509 -1.142646 1.270566 9 1 0 1.364765 1.130148 -1.272959 10 1 0 -0.227057 1.408053 1.331778 11 1 0 -0.379135 2.392390 -0.164491 12 1 0 0.191168 -1.398739 -1.317586 13 1 0 -2.391526 0.805884 0.259430 14 1 0 -1.522232 0.557071 -1.295672 15 1 0 1.456191 -0.531430 1.284769 16 1 0 2.464099 -0.729969 -0.213607 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7416079 4.0199473 2.4974555 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.9564777884 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-ts-QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990970 -0.004700 -0.005164 -0.133903 Ang= -15.41 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724678. 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) = -231.611687586 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.025271057 -0.017788746 0.000651552 2 6 0.011111443 0.010658363 0.007559743 3 6 0.004569479 0.000055428 0.015149288 4 6 0.011105437 0.004689849 -0.006897222 5 6 -0.000407872 0.000465409 -0.001938518 6 6 0.007592868 -0.000633147 -0.010066792 7 1 -0.003634413 0.000856420 -0.005314708 8 1 -0.002502717 0.000897339 -0.007242413 9 1 0.004078766 0.000343208 0.000920764 10 1 0.002550430 0.000076969 0.003189172 11 1 0.001948630 0.001536872 -0.000677342 12 1 -0.001912442 -0.002357279 0.003663200 13 1 -0.000922739 -0.000437861 -0.000229895 14 1 -0.006952182 0.000103717 -0.001086033 15 1 0.005587422 0.000864973 0.004916314 16 1 -0.006941052 0.000668485 -0.002597109 ------------------------------------------------------------------- Cartesian Forces: Max 0.025271057 RMS 0.006745200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021310157 RMS 0.004660335 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 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 --- -0.13935 -0.00529 0.00921 0.01412 0.01673 Eigenvalues --- 0.01987 0.02123 0.02275 0.02664 0.03117 Eigenvalues --- 0.03311 0.04700 0.05001 0.05872 0.07252 Eigenvalues --- 0.08374 0.08587 0.09047 0.11024 0.11683 Eigenvalues --- 0.11893 0.12504 0.13362 0.14341 0.14999 Eigenvalues --- 0.15803 0.18930 0.23235 0.34424 0.34437 Eigenvalues --- 0.34439 0.34439 0.34442 0.34450 0.34460 Eigenvalues --- 0.34559 0.34598 0.34623 0.37224 0.37493 Eigenvalues --- 0.39209 0.400041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 A1 D3 D39 D36 1 0.25740 0.23624 0.23337 0.23234 0.22041 D42 D35 D4 D19 D37 1 0.21122 0.20070 0.19493 0.19262 0.18813 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02848 0.14414 -0.01657 -0.13935 2 R2 -0.64129 -0.01422 0.00298 -0.00529 3 R3 0.00224 0.00483 0.00084 0.00921 4 R4 0.00187 0.00311 0.00269 0.01412 5 R5 -0.02825 -0.16927 0.00096 0.01673 6 R6 0.00042 -0.00040 0.00225 0.01987 7 R7 0.67445 -0.07999 0.00058 0.02123 8 R8 -0.00134 0.00127 0.00177 0.02275 9 R9 -0.00084 -0.00584 0.00249 0.02664 10 R10 -0.03061 0.14769 -0.00183 0.03117 11 R11 -0.00077 0.00456 0.00595 0.03311 12 R12 -0.00134 0.00387 0.01780 0.04700 13 R13 0.03009 -0.16505 -0.00612 0.05001 14 R14 0.00043 -0.00019 0.00970 0.05872 15 R15 0.00181 -0.00556 0.00126 0.07252 16 R16 0.00224 0.00002 0.01354 0.08374 17 A1 0.07802 0.23624 -0.00142 0.08587 18 A2 -0.00147 -0.14633 0.00689 0.09047 19 A3 -0.01426 -0.04614 -0.00459 0.11024 20 A4 -0.01935 0.05765 -0.00108 0.11683 21 A5 0.00842 0.00684 -0.00673 0.11893 22 A6 -0.01812 -0.00395 0.00459 0.12504 23 A7 -0.00042 -0.01613 0.00657 0.13362 24 A8 0.01943 0.01469 -0.00710 0.14341 25 A9 -0.01481 0.01799 0.00611 0.14999 26 A10 -0.06955 -0.17993 -0.00019 0.15803 27 A11 -0.00415 0.05979 -0.01284 0.18930 28 A12 0.01558 0.01707 -0.01798 0.23235 29 A13 0.01137 0.06911 -0.00055 0.34424 30 A14 -0.00461 -0.06568 -0.00010 0.34437 31 A15 0.01781 0.02021 -0.00053 0.34439 32 A16 -0.06952 0.25740 0.00025 0.34439 33 A17 -0.00139 -0.01963 -0.00027 0.34442 34 A18 0.00694 0.05646 -0.00106 0.34450 35 A19 0.01108 -0.02739 0.00235 0.34460 36 A20 0.00229 -0.12508 -0.00018 0.34559 37 A21 0.01538 -0.01015 0.00016 0.34598 38 A22 -0.00114 -0.03440 0.00266 0.34623 39 A23 -0.01073 0.01043 -0.00456 0.37224 40 A24 0.01420 0.01549 0.00063 0.37493 41 A25 0.07703 -0.16922 0.00124 0.39209 42 A26 0.00747 -0.05442 0.01175 0.40004 43 A27 -0.01473 0.00447 0.000001000.00000 44 A28 -0.01337 0.01924 0.000001000.00000 45 A29 -0.00758 0.09444 0.000001000.00000 46 A30 -0.01611 0.03326 0.000001000.00000 47 D1 0.06637 0.06200 0.000001000.00000 48 D2 0.06234 0.02356 0.000001000.00000 49 D3 0.06723 0.23337 0.000001000.00000 50 D4 0.06320 0.19493 0.000001000.00000 51 D5 0.00098 -0.11387 0.000001000.00000 52 D6 -0.00305 -0.15232 0.000001000.00000 53 D7 -0.00051 0.06842 0.000001000.00000 54 D8 0.03369 -0.01776 0.000001000.00000 55 D9 0.08848 0.01777 0.000001000.00000 56 D10 -0.08609 0.06371 0.000001000.00000 57 D11 -0.05189 -0.02246 0.000001000.00000 58 D12 0.00290 0.01306 0.000001000.00000 59 D13 -0.03436 -0.02671 0.000001000.00000 60 D14 -0.00016 -0.11288 0.000001000.00000 61 D15 0.05463 -0.07735 0.000001000.00000 62 D16 0.04836 0.15473 0.000001000.00000 63 D17 0.04366 0.12148 0.000001000.00000 64 D18 -0.02060 -0.08082 0.000001000.00000 65 D19 0.06248 0.19262 0.000001000.00000 66 D20 0.05778 0.15938 0.000001000.00000 67 D21 -0.00648 -0.04292 0.000001000.00000 68 D22 -0.00372 0.10251 0.000001000.00000 69 D23 0.03800 -0.01500 0.000001000.00000 70 D24 0.08851 0.02391 0.000001000.00000 71 D25 -0.09101 -0.03011 0.000001000.00000 72 D26 -0.04928 -0.14762 0.000001000.00000 73 D27 0.00123 -0.10871 0.000001000.00000 74 D28 -0.04111 -0.00184 0.000001000.00000 75 D29 0.00062 -0.11935 0.000001000.00000 76 D30 0.05113 -0.08044 0.000001000.00000 77 D31 -0.05063 0.06626 0.000001000.00000 78 D32 -0.06025 0.08597 0.000001000.00000 79 D33 0.01794 -0.13895 0.000001000.00000 80 D34 0.00832 -0.11925 0.000001000.00000 81 D35 -0.04601 0.20070 0.000001000.00000 82 D36 -0.05563 0.22041 0.000001000.00000 83 D37 -0.06986 0.18813 0.000001000.00000 84 D38 -0.00027 -0.00848 0.000001000.00000 85 D39 -0.06366 0.23234 0.000001000.00000 86 D40 -0.06564 0.16701 0.000001000.00000 87 D41 0.00395 -0.02960 0.000001000.00000 88 D42 -0.05944 0.21122 0.000001000.00000 RFO step: Lambda0=1.942459756D-03 Lambda=-1.56008707D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.751 Iteration 1 RMS(Cart)= 0.08172879 RMS(Int)= 0.00342350 Iteration 2 RMS(Cart)= 0.00353159 RMS(Int)= 0.00173159 Iteration 3 RMS(Cart)= 0.00000654 RMS(Int)= 0.00173158 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00173158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60320 0.00283 0.00000 0.03280 0.03268 2.63588 R2 5.63536 0.02131 0.00000 0.18273 0.18234 5.81770 R3 2.03387 -0.00059 0.00000 0.00211 0.00211 2.03598 R4 2.02650 0.00262 0.00000 0.00559 0.00559 2.03210 R5 2.66021 -0.00358 0.00000 -0.02507 -0.02492 2.63528 R6 2.03317 0.00170 0.00000 0.00219 0.00219 2.03535 R7 6.15692 -0.00725 0.00000 -0.10799 -0.10763 6.04929 R8 2.03412 -0.00031 0.00000 -0.00012 -0.00012 2.03401 R9 2.03193 -0.00049 0.00000 0.00204 0.00204 2.03397 R10 2.60620 -0.00005 0.00000 0.02311 0.02324 2.62944 R11 2.02719 0.00041 0.00000 0.00311 0.00311 2.03030 R12 2.03410 -0.00089 0.00000 0.00223 0.00223 2.03633 R13 2.64054 -0.00140 0.00000 -0.01756 -0.01770 2.62284 R14 2.03289 0.00037 0.00000 0.00046 0.00046 2.03336 R15 2.03057 0.00001 0.00000 0.00198 0.00198 2.03255 R16 2.03412 0.00097 0.00000 0.00262 0.00262 2.03674 A1 1.05338 -0.00697 0.00000 -0.03143 -0.02944 1.02394 A2 2.11656 0.00192 0.00000 -0.07456 -0.07256 2.04400 A3 2.03293 0.00254 0.00000 0.01054 0.00900 2.04193 A4 2.43279 0.00339 0.00000 0.03514 0.02943 2.46222 A5 1.68506 0.00292 0.00000 0.08434 0.08006 1.76513 A6 1.97978 -0.00356 0.00000 -0.00957 -0.01770 1.96208 A7 2.10203 -0.00571 0.00000 -0.02610 -0.02662 2.07541 A8 2.01336 0.00956 0.00000 0.03504 0.03547 2.04882 A9 2.04430 -0.00141 0.00000 0.00104 0.00101 2.04531 A10 0.99900 0.01204 0.00000 0.05033 0.05026 1.04926 A11 2.06882 -0.00571 0.00000 -0.00545 -0.00825 2.06058 A12 2.10887 -0.00249 0.00000 -0.04342 -0.04524 2.06363 A13 2.42564 -0.00525 0.00000 0.04498 0.04463 2.47027 A14 1.71583 0.00045 0.00000 -0.01030 -0.00878 1.70705 A15 1.98003 0.00327 0.00000 -0.00895 -0.01126 1.96877 A16 0.96353 -0.00294 0.00000 0.02919 0.03191 0.99544 A17 1.63946 0.00330 0.00000 0.07989 0.07974 1.71920 A18 2.50173 -0.00193 0.00000 -0.00179 -0.00315 2.49858 A19 2.08735 -0.00166 0.00000 -0.00944 -0.01513 2.07222 A20 2.06479 0.00331 0.00000 -0.05087 -0.05399 2.01080 A21 2.01432 -0.00146 0.00000 -0.01937 -0.02493 1.98939 A22 2.11052 -0.00455 0.00000 -0.01646 -0.01595 2.09457 A23 2.04459 0.00576 0.00000 0.01370 0.01343 2.05802 A24 2.06040 -0.00051 0.00000 -0.00249 -0.00280 2.05760 A25 1.03688 0.00871 0.00000 0.04176 0.04059 1.07747 A26 1.70248 0.00138 0.00000 -0.02465 -0.02386 1.67862 A27 2.47927 -0.00353 0.00000 0.03797 0.03786 2.51713 A28 2.07831 -0.00089 0.00000 -0.02328 -0.02331 2.05499 A29 2.03927 -0.00489 0.00000 -0.00069 -0.00202 2.03725 A30 1.97868 0.00126 0.00000 -0.01177 -0.01212 1.96656 D1 0.72097 0.00133 0.00000 0.02920 0.02774 0.74871 D2 -1.89248 -0.00326 0.00000 0.00835 0.00699 -1.88549 D3 3.03450 0.00285 0.00000 0.07755 0.07669 3.11119 D4 0.42105 -0.00174 0.00000 0.05670 0.05593 0.47698 D5 -0.71247 0.00325 0.00000 -0.05448 -0.05319 -0.76567 D6 2.95726 -0.00134 0.00000 -0.07532 -0.07395 2.88331 D7 -3.11638 -0.00457 0.00000 0.00717 0.00695 -3.10944 D8 1.08253 -0.00112 0.00000 0.02723 0.02727 1.10980 D9 -1.45059 -0.00047 0.00000 0.03952 0.03955 -1.41104 D10 1.33940 0.00074 0.00000 0.16676 0.16801 1.50742 D11 -0.74487 0.00420 0.00000 0.18681 0.18834 -0.55653 D12 3.00520 0.00485 0.00000 0.19911 0.20062 -3.07737 D13 -1.07764 -0.00220 0.00000 -0.02448 -0.02561 -1.10325 D14 3.12128 0.00125 0.00000 -0.00442 -0.00529 3.11599 D15 0.58816 0.00190 0.00000 0.00787 0.00699 0.59515 D16 -0.68325 -0.01142 0.00000 -0.02383 -0.02345 -0.70670 D17 -2.99005 -0.00909 0.00000 -0.08739 -0.08700 -3.07705 D18 0.70260 -0.00013 0.00000 0.03171 0.03037 0.73297 D19 1.92121 -0.00361 0.00000 0.00701 0.00730 1.92851 D20 -0.38559 -0.00128 0.00000 -0.05654 -0.05624 -0.44183 D21 -2.97613 0.00768 0.00000 0.06255 0.06112 -2.91501 D22 3.11207 -0.00188 0.00000 0.09661 0.09567 -3.07545 D23 -1.01191 -0.00549 0.00000 0.01038 0.01055 -1.00136 D24 1.50781 -0.00520 0.00000 0.14830 0.14806 1.65588 D25 -1.47421 0.00457 0.00000 0.11946 0.11906 -1.35515 D26 0.68500 0.00095 0.00000 0.03322 0.03395 0.71895 D27 -3.07846 0.00124 0.00000 0.17114 0.17146 -2.90700 D28 0.99220 0.00411 0.00000 0.15350 0.15319 1.14539 D29 -3.13177 0.00050 0.00000 0.06726 0.06807 -3.06370 D30 -0.61205 0.00078 0.00000 0.20518 0.20559 -0.40646 D31 0.72321 0.00087 0.00000 -0.00340 -0.00350 0.71971 D32 -2.02399 -0.00103 0.00000 0.01151 0.01142 -2.01257 D33 -0.54438 -0.00308 0.00000 -0.15263 -0.15156 -0.69594 D34 2.99161 -0.00499 0.00000 -0.13771 -0.13664 2.85497 D35 3.12006 -0.00306 0.00000 0.01804 0.01694 3.13699 D36 0.37286 -0.00496 0.00000 0.03296 0.03185 0.40472 D37 -0.77291 -0.00805 0.00000 0.05708 0.05728 -0.71564 D38 0.64304 0.00010 0.00000 0.06752 0.06687 0.70992 D39 3.12479 -0.00648 0.00000 0.00793 0.00779 3.13258 D40 1.97082 -0.00477 0.00000 0.04553 0.04592 2.01674 D41 -2.89641 0.00338 0.00000 0.05597 0.05551 -2.84089 D42 -0.41466 -0.00320 0.00000 -0.00362 -0.00357 -0.41823 Item Value Threshold Converged? Maximum Force 0.021310 0.000450 NO RMS Force 0.004660 0.000300 NO Maximum Displacement 0.303851 0.001800 NO RMS Displacement 0.081558 0.001200 NO Predicted change in Energy=-9.330246D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.512964 -0.057747 0.398267 2 6 0 -1.129263 0.490523 -0.825567 3 6 0 -0.140334 -0.150493 -1.571112 4 6 0 0.155115 0.077110 1.608235 5 6 0 1.136974 -0.479609 0.794523 6 6 0 1.449739 0.113320 -0.420799 7 1 0 -2.258516 0.476528 0.963492 8 1 0 -1.217467 1.557876 -0.939770 9 1 0 1.358703 -1.525469 0.916191 10 1 0 1.498230 1.187224 -0.456184 11 1 0 2.224113 -0.357033 -1.004541 12 1 0 -1.657929 -1.122736 0.432005 13 1 0 0.188298 0.316255 -2.483623 14 1 0 -0.169270 -1.224305 -1.638758 15 1 0 0.102796 1.146591 1.696486 16 1 0 -0.028226 -0.448036 2.531155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394847 0.000000 3 C 2.402326 1.394532 0.000000 4 C 2.065114 2.782792 3.201146 0.000000 5 C 2.712409 2.949861 2.708516 1.391442 0.000000 6 C 3.078594 2.637683 1.980189 2.407143 1.387945 7 H 1.077393 2.115689 3.362152 2.529988 3.531586 8 H 2.118467 1.077063 2.115971 3.250996 3.564058 9 H 3.266333 3.645260 3.213152 2.120333 1.076007 10 H 3.368580 2.743275 2.391117 2.701506 2.114972 11 H 4.002898 3.463455 2.440138 3.360927 2.105594 12 H 1.075339 2.112718 2.694592 2.471897 2.890764 13 H 3.367412 2.124967 1.076350 4.098974 3.504229 14 H 2.704782 2.126852 1.076330 3.513100 2.860367 15 H 2.397182 2.882559 3.524022 1.074390 2.127813 16 H 2.627923 3.655237 4.114571 1.077578 2.091550 6 7 8 9 10 6 C 0.000000 7 H 3.974838 0.000000 8 H 3.077346 2.423944 0.000000 9 H 2.116945 4.134550 4.425863 0.000000 10 H 1.075581 4.078444 2.783208 3.043285 0.000000 11 H 1.077795 4.966079 3.938978 2.409022 1.792298 12 H 3.451479 1.789086 3.043263 3.081672 4.010752 13 H 2.426450 4.230271 2.429255 4.039867 2.566129 14 H 2.427726 3.745596 3.054150 2.992184 3.161409 15 H 2.713816 2.561651 2.976927 3.053862 2.565711 16 H 3.348661 2.878641 4.181542 2.385906 3.732068 11 12 13 14 15 11 H 0.000000 12 H 4.209539 0.000000 13 H 2.604907 3.739002 0.000000 14 H 2.623485 2.552349 1.793035 0.000000 15 H 3.749189 3.138297 4.262638 4.101100 0.000000 16 H 4.193144 2.741821 5.077304 4.243897 1.804625 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 -0.635097 -1.408106 -0.229924 2 6 0 -1.406554 -0.361741 0.275618 3 6 0 -1.264135 0.909887 -0.278817 4 6 0 1.320242 -0.913737 0.213859 5 6 0 1.394228 0.391311 -0.263099 6 6 0 0.578366 1.375343 0.277681 7 1 0 -0.747235 -2.371736 0.238711 8 1 0 -1.699674 -0.417367 1.310534 9 1 0 1.774024 0.543161 -1.258331 10 1 0 0.430568 1.373516 1.343057 11 1 0 0.685476 2.369237 -0.125239 12 1 0 -0.550502 -1.479605 -1.299543 13 1 0 -1.820748 1.719320 0.161103 14 1 0 -1.182815 0.992687 -1.348871 15 1 0 1.204170 -1.071706 1.270214 16 1 0 1.984435 -1.615238 -0.263549 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6575790 3.9078124 2.4374334 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 230.8839848668 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.16D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-ts-QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.977030 0.007458 -0.002172 0.212960 Ang= 24.61 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724565. 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) = -231.613974433 A.U. after 14 cycles NFock= 14 Conv=0.39D-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 -0.019266694 -0.002167126 -0.011741284 2 6 0.011718075 0.002698972 0.023346335 3 6 0.005715133 -0.000889897 -0.002739504 4 6 0.016418247 -0.000579988 0.000107201 5 6 -0.019793303 -0.002370866 0.000880731 6 6 0.010942240 0.002019274 -0.012599386 7 1 0.003923410 0.000700045 0.004591661 8 1 -0.003852783 -0.000744858 -0.002839267 9 1 0.001479763 0.000455371 0.001427280 10 1 -0.002330336 -0.000091619 -0.001787974 11 1 -0.001170374 0.000743705 -0.002803421 12 1 0.005598311 -0.000997129 0.004371099 13 1 0.001279563 0.000182013 -0.000226447 14 1 0.002753421 0.000323563 0.002951274 15 1 -0.001553845 -0.000227505 -0.000982938 16 1 -0.011860829 0.000946043 -0.001955362 ------------------------------------------------------------------- Cartesian Forces: Max 0.023346335 RMS 0.007212070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015845014 RMS 0.004353978 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 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 --- -0.13291 0.00342 0.00952 0.01374 0.01671 Eigenvalues --- 0.01946 0.02073 0.02309 0.02805 0.03225 Eigenvalues --- 0.03262 0.04384 0.04966 0.06128 0.07260 Eigenvalues --- 0.08231 0.09116 0.09371 0.10830 0.11590 Eigenvalues --- 0.11783 0.12351 0.13130 0.14355 0.14902 Eigenvalues --- 0.16034 0.18937 0.25229 0.34424 0.34437 Eigenvalues --- 0.34439 0.34439 0.34442 0.34451 0.34460 Eigenvalues --- 0.34565 0.34598 0.34635 0.37458 0.38404 Eigenvalues --- 0.39218 0.406481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 A1 D39 D42 D3 1 0.25688 0.23610 0.23609 0.21690 0.21567 D36 D19 A10 A25 D35 1 0.20318 0.20114 -0.19259 -0.18651 0.18439 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02942 0.13917 -0.01264 -0.13291 2 R2 -0.65039 -0.02877 -0.00175 0.00342 3 R3 0.00197 0.00448 -0.00016 0.00952 4 R4 0.00152 0.00278 0.00170 0.01374 5 R5 -0.02992 -0.16650 -0.00102 0.01671 6 R6 0.00018 -0.00070 0.00136 0.01946 7 R7 0.66476 -0.08507 0.00036 0.02073 8 R8 -0.00158 0.00137 0.00069 0.02309 9 R9 -0.00111 -0.00662 0.00061 0.02805 10 R10 -0.02859 0.14738 -0.00135 0.03225 11 R11 -0.00109 0.00426 0.00865 0.03262 12 R12 -0.00159 0.00347 -0.01182 0.04384 13 R13 0.02894 -0.16359 -0.00270 0.04966 14 R14 0.00019 -0.00028 -0.00345 0.06128 15 R15 0.00152 -0.00616 -0.00165 0.07260 16 R16 0.00196 -0.00037 -0.00273 0.08231 17 A1 0.07770 0.23610 0.00114 0.09116 18 A2 -0.00633 -0.14178 -0.00341 0.09371 19 A3 -0.01901 -0.06501 -0.00218 0.10830 20 A4 -0.01376 0.05617 0.00463 0.11590 21 A5 0.01031 0.00045 -0.00719 0.11783 22 A6 -0.01663 -0.02209 -0.00354 0.12351 23 A7 0.00121 -0.01707 0.00334 0.13130 24 A8 0.01655 0.01287 -0.00141 0.14355 25 A9 -0.01607 0.02116 -0.00182 0.14902 26 A10 -0.07519 -0.19259 0.00266 0.16034 27 A11 0.00308 0.07055 -0.00372 0.18937 28 A12 0.01794 0.03299 0.02005 0.25229 29 A13 0.01332 0.06867 0.00004 0.34424 30 A14 -0.00739 -0.07696 -0.00009 0.34437 31 A15 0.01765 0.02839 -0.00022 0.34439 32 A16 -0.07174 0.25688 -0.00032 0.34439 33 A17 -0.00683 -0.02175 -0.00005 0.34442 34 A18 0.00662 0.06269 -0.00004 0.34451 35 A19 0.01758 -0.05345 0.00121 0.34460 36 A20 0.00580 -0.12570 0.00104 0.34565 37 A21 0.01638 -0.02729 -0.00004 0.34598 38 A22 -0.00177 -0.03567 -0.00083 0.34635 39 A23 -0.01215 0.01274 0.00044 0.37458 40 A24 0.01510 0.01451 0.01999 0.38404 41 A25 0.07503 -0.18651 0.00026 0.39218 42 A26 0.00795 -0.05024 0.01753 0.40648 43 A27 -0.01345 -0.00487 0.000001000.00000 44 A28 -0.01679 0.02753 0.000001000.00000 45 A29 -0.00769 0.10747 0.000001000.00000 46 A30 -0.01710 0.03879 0.000001000.00000 47 D1 0.06346 0.07379 0.000001000.00000 48 D2 0.06458 0.03250 0.000001000.00000 49 D3 0.05820 0.21567 0.000001000.00000 50 D4 0.05932 0.17439 0.000001000.00000 51 D5 -0.00430 -0.09688 0.000001000.00000 52 D6 -0.00318 -0.13816 0.000001000.00000 53 D7 -0.00203 0.06764 0.000001000.00000 54 D8 0.03409 -0.02267 0.000001000.00000 55 D9 0.08921 0.00929 0.000001000.00000 56 D10 -0.09038 0.05165 0.000001000.00000 57 D11 -0.05426 -0.03866 0.000001000.00000 58 D12 0.00086 -0.00670 0.000001000.00000 59 D13 -0.03543 -0.02446 0.000001000.00000 60 D14 0.00068 -0.11477 0.000001000.00000 61 D15 0.05580 -0.08282 0.000001000.00000 62 D16 0.05371 0.16228 0.000001000.00000 63 D17 0.05209 0.13511 0.000001000.00000 64 D18 -0.01405 -0.07878 0.000001000.00000 65 D19 0.06192 0.20114 0.000001000.00000 66 D20 0.06030 0.17396 0.000001000.00000 67 D21 -0.00584 -0.03992 0.000001000.00000 68 D22 -0.00286 0.08413 0.000001000.00000 69 D23 0.03622 -0.01393 0.000001000.00000 70 D24 0.08782 0.00643 0.000001000.00000 71 D25 -0.09219 -0.05451 0.000001000.00000 72 D26 -0.05311 -0.15257 0.000001000.00000 73 D27 -0.00151 -0.13221 0.000001000.00000 74 D28 -0.03943 -0.02805 0.000001000.00000 75 D29 -0.00036 -0.12611 0.000001000.00000 76 D30 0.05125 -0.10575 0.000001000.00000 77 D31 -0.05521 0.05930 0.000001000.00000 78 D32 -0.06184 0.07810 0.000001000.00000 79 D33 0.01421 -0.11936 0.000001000.00000 80 D34 0.00759 -0.10057 0.000001000.00000 81 D35 -0.04829 0.18439 0.000001000.00000 82 D36 -0.05491 0.20318 0.000001000.00000 83 D37 -0.06219 0.17774 0.000001000.00000 84 D38 0.00425 -0.01791 0.000001000.00000 85 D39 -0.05956 0.23609 0.000001000.00000 86 D40 -0.06183 0.15855 0.000001000.00000 87 D41 0.00462 -0.03710 0.000001000.00000 88 D42 -0.05919 0.21690 0.000001000.00000 RFO step: Lambda0=1.190680221D-03 Lambda=-9.67240730D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05820875 RMS(Int)= 0.00131943 Iteration 2 RMS(Cart)= 0.00130534 RMS(Int)= 0.00067401 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00067401 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63588 -0.00058 0.00000 0.00922 0.00966 2.64553 R2 5.81770 -0.00358 0.00000 0.09168 0.09166 5.90936 R3 2.03598 0.00004 0.00000 -0.00096 -0.00096 2.03501 R4 2.03210 0.00037 0.00000 -0.00038 -0.00038 2.03172 R5 2.63528 0.01224 0.00000 -0.00753 -0.00747 2.62781 R6 2.03535 -0.00012 0.00000 -0.00186 -0.00186 2.03350 R7 6.04929 -0.01451 0.00000 -0.17229 -0.17271 5.87658 R8 2.03401 0.00066 0.00000 0.00101 0.00101 2.03501 R9 2.03397 -0.00058 0.00000 -0.00299 -0.00299 2.03098 R10 2.62944 0.00219 0.00000 0.01689 0.01695 2.64640 R11 2.03030 -0.00023 0.00000 0.00067 0.00067 2.03097 R12 2.03633 -0.00012 0.00000 -0.00099 -0.00099 2.03533 R13 2.62284 0.01585 0.00000 0.00657 0.00701 2.62985 R14 2.03336 0.00002 0.00000 -0.00043 -0.00043 2.03293 R15 2.03255 -0.00014 0.00000 -0.00182 -0.00182 2.03073 R16 2.03674 0.00035 0.00000 -0.00162 -0.00162 2.03512 A1 1.02394 -0.01222 0.00000 -0.03194 -0.03047 0.99347 A2 2.04400 0.00747 0.00000 0.01012 0.00920 2.05320 A3 2.04193 0.00196 0.00000 0.02273 0.02103 2.06296 A4 2.46222 0.00112 0.00000 0.00909 0.00861 2.47083 A5 1.76513 -0.00038 0.00000 -0.03763 -0.03684 1.72829 A6 1.96208 -0.00084 0.00000 0.01919 0.01851 1.98060 A7 2.07541 0.00492 0.00000 0.02278 0.02185 2.09726 A8 2.04882 -0.00083 0.00000 0.00686 0.00501 2.05383 A9 2.04531 -0.00258 0.00000 0.01435 0.01265 2.05796 A10 1.04926 -0.00656 0.00000 -0.05071 -0.05066 0.99860 A11 2.06058 0.00532 0.00000 0.04241 0.04185 2.10243 A12 2.06363 -0.00156 0.00000 -0.00750 -0.00834 2.05529 A13 2.47027 0.00057 0.00000 -0.00613 -0.00559 2.46468 A14 1.70705 0.00013 0.00000 -0.00552 -0.00545 1.70160 A15 1.96877 -0.00052 0.00000 0.00391 0.00328 1.97205 A16 0.99544 -0.01089 0.00000 0.00940 0.00923 1.00467 A17 1.71920 0.00238 0.00000 -0.00125 -0.00128 1.71792 A18 2.49858 -0.00155 0.00000 -0.01300 -0.01387 2.48470 A19 2.07222 0.00017 0.00000 -0.00804 -0.00816 2.06406 A20 2.01080 0.00798 0.00000 0.02977 0.03059 2.04138 A21 1.98939 -0.00135 0.00000 -0.00703 -0.00771 1.98168 A22 2.09457 0.00565 0.00000 0.01535 0.01539 2.10996 A23 2.05802 -0.00226 0.00000 -0.00339 -0.00389 2.05413 A24 2.05760 -0.00276 0.00000 0.00289 0.00255 2.06015 A25 1.07747 -0.00885 0.00000 -0.07684 -0.07579 1.00167 A26 1.67862 0.00199 0.00000 0.00706 0.00729 1.68592 A27 2.51713 -0.00009 0.00000 -0.02806 -0.02670 2.49043 A28 2.05499 -0.00003 0.00000 0.00976 0.00803 2.06303 A29 2.03725 0.00632 0.00000 0.05500 0.05243 2.08968 A30 1.96656 -0.00165 0.00000 0.00641 0.00455 1.97111 D1 0.74871 -0.00202 0.00000 0.01156 0.01153 0.76024 D2 -1.88549 -0.00437 0.00000 -0.08335 -0.08355 -1.96904 D3 3.11119 -0.00467 0.00000 0.01514 0.01533 3.12652 D4 0.47698 -0.00702 0.00000 -0.07977 -0.07975 0.39723 D5 -0.76567 0.00638 0.00000 0.09206 0.09240 -0.67327 D6 2.88331 0.00403 0.00000 -0.00286 -0.00268 2.88063 D7 -3.10944 -0.00173 0.00000 -0.02827 -0.02873 -3.13817 D8 1.10980 -0.00207 0.00000 -0.04832 -0.04858 1.06122 D9 -1.41104 -0.00241 0.00000 -0.02406 -0.02417 -1.43520 D10 1.50742 0.00086 0.00000 -0.00278 -0.00309 1.50433 D11 -0.55653 0.00052 0.00000 -0.02284 -0.02293 -0.57946 D12 -3.07737 0.00018 0.00000 0.00142 0.00148 -3.07589 D13 -1.10325 0.00160 0.00000 0.02232 0.02240 -1.08084 D14 3.11599 0.00126 0.00000 0.00226 0.00256 3.11855 D15 0.59515 0.00091 0.00000 0.02652 0.02697 0.62212 D16 -0.70670 -0.00173 0.00000 -0.03460 -0.03533 -0.74203 D17 -3.07705 0.00021 0.00000 -0.00694 -0.00682 -3.08387 D18 0.73297 -0.00460 0.00000 -0.06825 -0.06862 0.66435 D19 1.92851 0.00111 0.00000 0.05798 0.05779 1.98630 D20 -0.44183 0.00306 0.00000 0.08563 0.08630 -0.35554 D21 -2.91501 -0.00175 0.00000 0.02432 0.02450 -2.89050 D22 -3.07545 -0.00173 0.00000 -0.02188 -0.02198 -3.09743 D23 -1.00136 -0.00106 0.00000 -0.03251 -0.03260 -1.03396 D24 1.65588 -0.00245 0.00000 -0.09686 -0.09656 1.55932 D25 -1.35515 -0.00092 0.00000 -0.00948 -0.00964 -1.36479 D26 0.71895 -0.00026 0.00000 -0.02012 -0.02027 0.69868 D27 -2.90700 -0.00165 0.00000 -0.08446 -0.08423 -2.99123 D28 1.14539 -0.00083 0.00000 -0.02406 -0.02431 1.12108 D29 -3.06370 -0.00017 0.00000 -0.03470 -0.03493 -3.09863 D30 -0.40646 -0.00156 0.00000 -0.09904 -0.09889 -0.50536 D31 0.71971 -0.00038 0.00000 0.02356 0.02359 0.74330 D32 -2.01257 -0.00137 0.00000 -0.01663 -0.01660 -2.02917 D33 -0.69594 0.00365 0.00000 0.01312 0.01340 -0.68254 D34 2.85497 0.00266 0.00000 -0.02707 -0.02679 2.82818 D35 3.13699 -0.00555 0.00000 -0.00545 -0.00543 3.13157 D36 0.40472 -0.00653 0.00000 -0.04564 -0.04562 0.35910 D37 -0.71564 -0.00132 0.00000 -0.00396 -0.00416 -0.71980 D38 0.70992 -0.00413 0.00000 -0.04779 -0.04838 0.66154 D39 3.13258 0.00159 0.00000 0.05246 0.05333 -3.09728 D40 2.01674 -0.00021 0.00000 0.03477 0.03470 2.05143 D41 -2.84089 -0.00303 0.00000 -0.00906 -0.00952 -2.85041 D42 -0.41823 0.00269 0.00000 0.09119 0.09219 -0.32605 Item Value Threshold Converged? Maximum Force 0.015845 0.000450 NO RMS Force 0.004354 0.000300 NO Maximum Displacement 0.247738 0.001800 NO RMS Displacement 0.058125 0.001200 NO Predicted change in Energy=-4.942770D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.498425 -0.084724 0.443553 2 6 0 -1.094014 0.494450 -0.765118 3 6 0 -0.126713 -0.126009 -1.548102 4 6 0 0.100404 0.098353 1.545221 5 6 0 1.103094 -0.482138 0.758583 6 6 0 1.494526 0.099417 -0.443615 7 1 0 -2.239768 0.437501 1.024388 8 1 0 -1.232478 1.555156 -0.882079 9 1 0 1.313014 -1.526749 0.906978 10 1 0 1.541554 1.171651 -0.497509 11 1 0 2.238418 -0.384504 -1.053730 12 1 0 -1.595994 -1.154557 0.486705 13 1 0 0.226308 0.341274 -2.451816 14 1 0 -0.145225 -1.198822 -1.609856 15 1 0 0.074622 1.169608 1.627800 16 1 0 -0.159323 -0.409906 2.458597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399957 0.000000 3 C 2.418674 1.390577 0.000000 4 C 1.950241 2.630816 3.109753 0.000000 5 C 2.650487 2.846520 2.638191 1.400413 0.000000 6 C 3.127096 2.638173 1.974620 2.428796 1.391656 7 H 1.076883 2.125636 3.376425 2.421299 3.477228 8 H 2.125379 1.076080 2.119580 3.128998 3.506741 9 H 3.193491 3.560188 3.172114 2.125731 1.075779 10 H 3.421337 2.734307 2.360251 2.720594 2.122507 11 H 4.036795 3.458462 2.430034 3.399824 2.140788 12 H 1.075139 2.130322 2.712404 2.359661 2.794842 13 H 3.396960 2.147478 1.076883 4.006390 3.428327 14 H 2.699787 2.116826 1.074748 3.420161 2.771541 15 H 2.334580 2.747290 3.435915 1.074743 2.131093 16 H 2.441175 3.476183 4.016876 1.077052 2.118717 6 7 8 9 10 6 C 0.000000 7 H 4.026697 0.000000 8 H 3.122175 2.428663 0.000000 9 H 2.121666 4.061320 4.379314 0.000000 10 H 1.074617 4.141684 2.826698 3.050604 0.000000 11 H 1.076938 5.004839 3.979806 2.450607 1.793494 12 H 3.462551 1.799499 3.057492 2.962681 4.027919 13 H 2.387413 4.263189 2.462852 3.993988 2.497741 14 H 2.394645 3.742179 3.048962 2.927191 3.114752 15 H 2.729872 2.501297 2.855984 3.053448 2.582409 16 H 3.378974 2.665202 4.021597 2.413014 3.759371 11 12 13 14 15 11 H 0.000000 12 H 4.203407 0.000000 13 H 2.555383 3.767387 0.000000 14 H 2.579562 2.549952 1.794110 0.000000 15 H 3.779932 3.081363 4.165622 4.017487 0.000000 16 H 4.252793 2.550859 4.982483 4.144260 1.799950 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 -1.311919 -0.813263 -0.246358 2 6 0 -1.306869 0.484697 0.278191 3 6 0 -0.478081 1.457002 -0.270842 4 6 0 0.461218 -1.463034 0.240699 5 6 0 1.317000 -0.476310 -0.264440 6 6 0 1.310840 0.812217 0.261267 7 1 0 -1.958835 -1.537618 0.218925 8 1 0 -1.627711 0.613186 1.297259 9 1 0 1.711550 -0.616262 -1.255422 10 1 0 1.181360 0.927407 1.321818 11 1 0 1.947281 1.567334 -0.168309 12 1 0 -1.233841 -0.930788 -1.312198 13 1 0 -0.430940 2.441965 0.161942 14 1 0 -0.349442 1.460746 -1.337857 15 1 0 0.295467 -1.498214 1.302001 16 1 0 0.511976 -2.435609 -0.219259 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5656259 4.1742874 2.5127670 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.8491185494 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-ts-QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.951760 0.004456 0.001809 0.306805 Ang= 35.74 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724677. 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) = -231.618143932 A.U. after 14 cycles NFock= 14 Conv=0.30D-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 0.000241478 -0.000510519 -0.004089109 2 6 0.001690082 0.001141933 -0.002466052 3 6 -0.007675948 -0.000610912 -0.002922656 4 6 0.005104119 0.000689222 -0.001412082 5 6 0.002443726 -0.001218904 -0.001548603 6 6 0.003465392 0.000673565 0.009315651 7 1 0.001106548 -0.000492190 0.001577624 8 1 -0.001534819 -0.000137185 -0.000857062 9 1 0.000054967 -0.000230841 -0.000148844 10 1 -0.000888259 0.000247697 -0.000821906 11 1 -0.000863008 -0.001756624 0.001250700 12 1 -0.000454235 -0.000072584 -0.000086958 13 1 -0.003261427 0.001747601 0.000371583 14 1 0.002677119 -0.000468843 0.001185305 15 1 0.000881832 0.000215085 0.001155194 16 1 -0.002987567 0.000783500 -0.000502784 ------------------------------------------------------------------- Cartesian Forces: Max 0.009315651 RMS 0.002422085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007710460 RMS 0.002199642 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 22 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 --- -0.15657 0.00108 0.00933 0.01406 0.01640 Eigenvalues --- 0.01879 0.02038 0.02305 0.02668 0.03115 Eigenvalues --- 0.03282 0.04432 0.05101 0.06290 0.07372 Eigenvalues --- 0.08343 0.08987 0.09421 0.11181 0.11935 Eigenvalues --- 0.12345 0.12548 0.13313 0.14841 0.15173 Eigenvalues --- 0.15615 0.19538 0.26269 0.34423 0.34437 Eigenvalues --- 0.34439 0.34440 0.34442 0.34451 0.34463 Eigenvalues --- 0.34571 0.34598 0.34638 0.37389 0.39170 Eigenvalues --- 0.39319 0.415221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 D39 D42 A1 D3 1 0.26350 0.24216 0.24104 0.22894 0.22263 D19 A25 A10 D20 D35 1 0.21224 -0.18651 -0.18490 0.18421 0.17977 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02947 0.13266 0.00923 -0.15657 2 R2 -0.65973 0.02519 -0.00456 0.00108 3 R3 0.00175 0.00381 -0.00011 0.00933 4 R4 0.00128 0.00268 -0.00015 0.01406 5 R5 -0.03064 -0.17111 -0.00004 0.01640 6 R6 -0.00002 -0.00093 0.00097 0.01879 7 R7 0.65776 -0.12543 -0.00015 0.02038 8 R8 -0.00181 0.00025 -0.00126 0.02305 9 R9 -0.00134 -0.00575 0.00026 0.02668 10 R10 -0.02799 0.13921 0.00006 0.03115 11 R11 -0.00134 0.00519 0.00070 0.03282 12 R12 -0.00180 0.00311 0.00124 0.04432 13 R13 0.02927 -0.16739 0.00039 0.05101 14 R14 -0.00003 0.00017 -0.00255 0.06290 15 R15 0.00128 -0.00525 0.00082 0.07372 16 R16 0.00175 -0.00194 0.00104 0.08343 17 A1 0.07214 0.22894 -0.00111 0.08987 18 A2 -0.00392 -0.14855 -0.00208 0.09421 19 A3 -0.01541 -0.04074 -0.00091 0.11181 20 A4 -0.01175 0.04554 -0.00103 0.11935 21 A5 0.00893 -0.00863 0.00267 0.12345 22 A6 -0.01689 -0.00061 -0.00022 0.12548 23 A7 0.00158 -0.01519 -0.00070 0.13313 24 A8 0.01185 0.01454 -0.00015 0.14841 25 A9 -0.01354 0.02903 -0.00137 0.15173 26 A10 -0.07384 -0.18490 0.00093 0.15615 27 A11 0.00179 0.07435 0.00459 0.19538 28 A12 0.01465 0.01805 -0.00806 0.26269 29 A13 0.01506 0.07320 -0.00032 0.34423 30 A14 -0.00766 -0.08220 0.00005 0.34437 31 A15 0.01694 0.02399 -0.00003 0.34439 32 A16 -0.07073 0.26350 -0.00022 0.34440 33 A17 -0.00840 -0.00538 0.00013 0.34442 34 A18 0.01040 0.03602 0.00010 0.34451 35 A19 0.01594 -0.04639 -0.00036 0.34463 36 A20 0.00375 -0.12836 -0.00075 0.34571 37 A21 0.01714 -0.02219 0.00016 0.34598 38 A22 -0.00135 -0.02916 0.00076 0.34638 39 A23 -0.01097 0.01054 -0.00071 0.37389 40 A24 0.01217 0.01741 -0.00466 0.39170 41 A25 0.07104 -0.18651 -0.00732 0.39319 42 A26 0.00654 -0.04732 -0.01119 0.41522 43 A27 -0.01242 -0.01118 0.000001000.00000 44 A28 -0.01506 0.01896 0.000001000.00000 45 A29 -0.00173 0.10533 0.000001000.00000 46 A30 -0.01704 0.03153 0.000001000.00000 47 D1 0.06045 0.09016 0.000001000.00000 48 D2 0.06390 0.00810 0.000001000.00000 49 D3 0.05398 0.22263 0.000001000.00000 50 D4 0.05743 0.14056 0.000001000.00000 51 D5 -0.00842 -0.07251 0.000001000.00000 52 D6 -0.00497 -0.15457 0.000001000.00000 53 D7 -0.00231 0.06134 0.000001000.00000 54 D8 0.03643 -0.03570 0.000001000.00000 55 D9 0.08856 0.01628 0.000001000.00000 56 D10 -0.09012 0.06156 0.000001000.00000 57 D11 -0.05137 -0.03547 0.000001000.00000 58 D12 0.00076 0.01650 0.000001000.00000 59 D13 -0.03860 -0.01985 0.000001000.00000 60 D14 0.00014 -0.11689 0.000001000.00000 61 D15 0.05227 -0.06491 0.000001000.00000 62 D16 0.06071 0.13337 0.000001000.00000 63 D17 0.05748 0.10533 0.000001000.00000 64 D18 -0.00776 -0.10944 0.000001000.00000 65 D19 0.06312 0.21224 0.000001000.00000 66 D20 0.05989 0.18421 0.000001000.00000 67 D21 -0.00535 -0.03057 0.000001000.00000 68 D22 0.00035 0.07854 0.000001000.00000 69 D23 0.03706 -0.01913 0.000001000.00000 70 D24 0.08908 -0.01171 0.000001000.00000 71 D25 -0.08879 -0.04473 0.000001000.00000 72 D26 -0.05208 -0.14241 0.000001000.00000 73 D27 -0.00007 -0.13499 0.000001000.00000 74 D28 -0.03694 -0.03402 0.000001000.00000 75 D29 -0.00023 -0.13169 0.000001000.00000 76 D30 0.05179 -0.12428 0.000001000.00000 77 D31 -0.06044 0.07002 0.000001000.00000 78 D32 -0.06252 0.06968 0.000001000.00000 79 D33 0.00733 -0.12379 0.000001000.00000 80 D34 0.00525 -0.12412 0.000001000.00000 81 D35 -0.05421 0.17977 0.000001000.00000 82 D36 -0.05629 0.17943 0.000001000.00000 83 D37 -0.05860 0.16471 0.000001000.00000 84 D38 0.00916 -0.03878 0.000001000.00000 85 D39 -0.05551 0.24216 0.000001000.00000 86 D40 -0.06126 0.16360 0.000001000.00000 87 D41 0.00650 -0.03989 0.000001000.00000 88 D42 -0.05817 0.24104 0.000001000.00000 RFO step: Lambda0=5.428198580D-04 Lambda=-4.79863985D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.979 Iteration 1 RMS(Cart)= 0.08359203 RMS(Int)= 0.01375204 Iteration 2 RMS(Cart)= 0.01082808 RMS(Int)= 0.00157463 Iteration 3 RMS(Cart)= 0.00016220 RMS(Int)= 0.00156700 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00156700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64553 -0.00152 0.00000 -0.04169 -0.04160 2.60393 R2 5.90936 0.00349 0.00000 0.10703 0.10665 6.01600 R3 2.03501 -0.00015 0.00000 -0.00451 -0.00451 2.03050 R4 2.03172 0.00011 0.00000 -0.00286 -0.00286 2.02885 R5 2.62781 -0.00608 0.00000 -0.00119 -0.00041 2.62739 R6 2.03350 0.00016 0.00000 0.00008 0.00008 2.03357 R7 5.87658 0.00555 0.00000 0.15280 0.15239 6.02898 R8 2.03501 -0.00062 0.00000 -0.00343 -0.00343 2.03159 R9 2.03098 0.00035 0.00000 0.00093 0.00093 2.03191 R10 2.64640 -0.00263 0.00000 -0.04637 -0.04556 2.60084 R11 2.03097 0.00028 0.00000 -0.00039 -0.00039 2.03058 R12 2.03533 -0.00008 0.00000 -0.00442 -0.00442 2.03092 R13 2.62985 -0.00771 0.00000 -0.01058 -0.01044 2.61941 R14 2.03293 0.00021 0.00000 0.00031 0.00031 2.03324 R15 2.03073 0.00025 0.00000 0.00108 0.00108 2.03181 R16 2.03512 -0.00052 0.00000 -0.00332 -0.00332 2.03180 A1 0.99347 0.00759 0.00000 0.02516 0.02497 1.01844 A2 2.05320 -0.00450 0.00000 0.03750 0.03556 2.08876 A3 2.06296 0.00048 0.00000 0.01660 0.01566 2.07862 A4 2.47083 -0.00193 0.00000 0.01467 0.01086 2.48169 A5 1.72829 -0.00104 0.00000 -0.10550 -0.10577 1.62252 A6 1.98060 0.00162 0.00000 0.02599 0.02054 2.00114 A7 2.09726 -0.00212 0.00000 0.01624 0.01630 2.11356 A8 2.05383 0.00086 0.00000 0.00964 0.00618 2.06001 A9 2.05796 0.00158 0.00000 0.01478 0.01250 2.07045 A10 0.99860 0.00172 0.00000 0.01991 0.02178 1.02039 A11 2.10243 -0.00132 0.00000 -0.04588 -0.04737 2.05506 A12 2.05529 0.00023 0.00000 0.02764 0.02644 2.08172 A13 2.46468 0.00075 0.00000 -0.05369 -0.05318 2.41150 A14 1.70160 -0.00178 0.00000 0.04287 0.04106 1.74266 A15 1.97205 0.00082 0.00000 0.01295 0.01428 1.98632 A16 1.00467 0.00695 0.00000 0.01531 0.01556 1.02023 A17 1.71792 0.00014 0.00000 -0.08898 -0.09046 1.62746 A18 2.48470 -0.00257 0.00000 0.00326 -0.00094 2.48377 A19 2.06406 0.00142 0.00000 0.01172 0.00965 2.07371 A20 2.04138 -0.00482 0.00000 0.06027 0.05916 2.10054 A21 1.98168 0.00121 0.00000 0.01536 0.00863 1.99031 A22 2.10996 -0.00201 0.00000 -0.01357 -0.01461 2.09535 A23 2.05413 0.00094 0.00000 0.01663 0.01637 2.07050 A24 2.06015 0.00115 0.00000 0.01291 0.01320 2.07335 A25 1.00167 0.00158 0.00000 0.02319 0.02371 1.02538 A26 1.68592 -0.00053 0.00000 0.04963 0.04950 1.73542 A27 2.49043 -0.00091 0.00000 -0.07936 -0.07936 2.41107 A28 2.06303 0.00057 0.00000 0.00685 0.00472 2.06774 A29 2.08968 -0.00160 0.00000 -0.02377 -0.02260 2.06708 A30 1.97111 0.00105 0.00000 0.01675 0.01719 1.98831 D1 0.76024 0.00202 0.00000 -0.01525 -0.01399 0.74626 D2 -1.96904 0.00078 0.00000 -0.12619 -0.12520 -2.09424 D3 3.12652 0.00214 0.00000 -0.01045 -0.01006 3.11646 D4 0.39723 0.00090 0.00000 -0.12139 -0.12128 0.27596 D5 -0.67327 -0.00101 0.00000 0.12345 0.12576 -0.54751 D6 2.88063 -0.00225 0.00000 0.01251 0.01454 2.89517 D7 -3.13817 0.00092 0.00000 -0.07857 -0.07942 3.06559 D8 1.06122 0.00024 0.00000 -0.04836 -0.04948 1.01174 D9 -1.43520 0.00057 0.00000 -0.05325 -0.05359 -1.48879 D10 1.50433 -0.00174 0.00000 -0.16486 -0.16455 1.33978 D11 -0.57946 -0.00242 0.00000 -0.13465 -0.13461 -0.71407 D12 -3.07589 -0.00209 0.00000 -0.13955 -0.13871 3.06858 D13 -1.08084 0.00092 0.00000 0.00616 0.00457 -1.07627 D14 3.11855 0.00024 0.00000 0.03637 0.03451 -3.13012 D15 0.62212 0.00057 0.00000 0.03147 0.03041 0.65254 D16 -0.74203 0.00071 0.00000 -0.08175 -0.08008 -0.82212 D17 -3.08387 -0.00097 0.00000 -0.03589 -0.03653 -3.12040 D18 0.66435 -0.00077 0.00000 -0.03154 -0.02990 0.63445 D19 1.98630 0.00178 0.00000 0.02826 0.03033 2.01663 D20 -0.35554 0.00011 0.00000 0.07413 0.07388 -0.28165 D21 -2.89050 0.00030 0.00000 0.07847 0.08051 -2.80999 D22 -3.09743 -0.00008 0.00000 -0.14203 -0.14262 3.04314 D23 -1.03396 0.00032 0.00000 -0.07354 -0.07475 -1.10871 D24 1.55932 -0.00196 0.00000 -0.26392 -0.26313 1.29618 D25 -1.36479 -0.00062 0.00000 -0.17097 -0.17065 -1.53545 D26 0.69868 -0.00022 0.00000 -0.10248 -0.10279 0.59589 D27 -2.99123 -0.00251 0.00000 -0.29287 -0.29117 3.00078 D28 1.12108 -0.00120 0.00000 -0.14310 -0.14459 0.97649 D29 -3.09863 -0.00080 0.00000 -0.07461 -0.07672 3.10783 D30 -0.50536 -0.00308 0.00000 -0.26500 -0.26511 -0.77046 D31 0.74330 0.00245 0.00000 0.00318 0.00349 0.74679 D32 -2.02917 0.00195 0.00000 -0.04775 -0.04771 -2.07688 D33 -0.68254 -0.00114 0.00000 0.12156 0.12347 -0.55907 D34 2.82818 -0.00164 0.00000 0.07062 0.07228 2.90045 D35 3.13157 0.00173 0.00000 -0.01523 -0.01515 3.11642 D36 0.35910 0.00122 0.00000 -0.06617 -0.06635 0.29275 D37 -0.71980 -0.00020 0.00000 -0.10581 -0.10526 -0.82505 D38 0.66154 -0.00029 0.00000 -0.02785 -0.02706 0.63448 D39 -3.09728 0.00012 0.00000 -0.02225 -0.02229 -3.11957 D40 2.05143 0.00026 0.00000 -0.05397 -0.05334 1.99810 D41 -2.85041 0.00017 0.00000 0.02400 0.02486 -2.82556 D42 -0.32605 0.00058 0.00000 0.02959 0.02962 -0.29642 Item Value Threshold Converged? Maximum Force 0.007710 0.000450 NO RMS Force 0.002200 0.000300 NO Maximum Displacement 0.263028 0.001800 NO RMS Displacement 0.087775 0.001200 NO Predicted change in Energy=-3.517227D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.556321 -0.128454 0.382938 2 6 0 -1.138542 0.496404 -0.771935 3 6 0 -0.154004 -0.065753 -1.576769 4 6 0 0.198609 0.149732 1.586751 5 6 0 1.119029 -0.507882 0.802797 6 6 0 1.523917 0.043246 -0.402891 7 1 0 -2.302236 0.337700 1.000067 8 1 0 -1.371666 1.539721 -0.895146 9 1 0 1.289206 -1.555960 0.976664 10 1 0 1.629765 1.111200 -0.468481 11 1 0 2.228593 -0.502456 -1.004270 12 1 0 -1.541673 -1.200906 0.430889 13 1 0 0.145079 0.477479 -2.454962 14 1 0 -0.116942 -1.133988 -1.693583 15 1 0 0.183197 1.224110 1.576654 16 1 0 -0.136011 -0.284195 2.511277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377940 0.000000 3 C 2.410576 1.390357 0.000000 4 C 2.146237 2.733415 3.190396 0.000000 5 C 2.734546 2.930016 2.734670 1.376304 0.000000 6 C 3.183531 2.725845 2.050680 2.393001 1.386131 7 H 1.074494 2.125880 3.379018 2.575608 3.529728 8 H 2.109598 1.076121 2.127172 3.249253 3.644070 9 H 3.238411 3.628189 3.289923 2.114472 1.075945 10 H 3.523180 2.851943 2.407354 2.682650 2.120950 11 H 4.048431 3.519843 2.489022 3.355529 2.120532 12 H 1.073623 2.119001 2.691633 2.487735 2.774515 13 H 3.363866 2.116748 1.075070 4.055334 3.540128 14 H 2.719347 2.133373 1.075241 3.536680 2.855091 15 H 2.506054 2.791491 3.423672 1.074536 2.115286 16 H 2.563466 3.520495 4.093917 1.074714 2.131681 6 7 8 9 10 6 C 0.000000 7 H 4.085883 0.000000 8 H 3.296385 2.429536 0.000000 9 H 2.125023 4.060167 4.490785 0.000000 10 H 1.075189 4.267970 3.061741 3.052568 0.000000 11 H 1.075182 5.025102 4.140563 2.432370 1.802651 12 H 3.411883 1.808239 3.049312 2.904791 4.026503 13 H 2.510129 4.236286 2.421137 4.149694 2.559688 14 H 2.396703 3.767907 3.059502 3.047217 3.097213 15 H 2.666565 2.701028 2.937176 3.051563 2.507566 16 H 3.369711 2.713492 4.056751 2.450238 3.734173 11 12 13 14 15 11 H 0.000000 12 H 4.094194 0.000000 13 H 2.721362 3.740354 0.000000 14 H 2.524979 2.558851 1.801438 0.000000 15 H 3.718312 3.188833 4.100347 4.042915 0.000000 16 H 4.242412 2.672874 5.032165 4.289913 1.802886 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 -1.010904 -1.212249 -0.298731 2 6 0 -1.435363 -0.037367 0.282824 3 6 0 -1.022837 1.196566 -0.207404 4 6 0 1.049914 -1.175203 0.299589 5 6 0 1.437450 0.005641 -0.291713 6 6 0 0.984555 1.215276 0.211306 7 1 0 -1.325312 -2.153596 0.113035 8 1 0 -1.851901 -0.085326 1.273901 9 1 0 1.833327 -0.024145 -1.291739 10 1 0 0.869743 1.317141 1.275483 11 1 0 1.286980 2.120810 -0.283228 12 1 0 -0.808785 -1.229676 -1.353013 13 1 0 -1.370881 2.078331 0.299678 14 1 0 -0.898260 1.326181 -1.267510 15 1 0 0.868692 -1.189046 1.358642 16 1 0 1.379515 -2.116653 -0.100467 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6228380 3.8302532 2.4067431 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 230.0199628508 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-ts-QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.983154 -0.001950 -0.004301 -0.182717 Ang= -21.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724536. 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) = -231.618178744 A.U. after 13 cycles NFock= 13 Conv=0.53D-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 -0.002505658 0.001814215 -0.005632589 2 6 -0.004848230 0.000370968 0.009407849 3 6 0.014145315 -0.004617526 0.002227202 4 6 0.004706986 -0.000637147 0.004515250 5 6 -0.008863071 -0.002446856 0.007964711 6 6 -0.003472420 0.006390706 -0.017499498 7 1 0.001036773 0.000527178 0.001630445 8 1 0.001624358 0.000099432 -0.000017577 9 1 -0.000581081 0.000042209 -0.000648770 10 1 0.000573310 -0.000494587 0.000062452 11 1 0.000446792 0.000718385 -0.001284959 12 1 0.001888178 0.000550332 0.002441234 13 1 0.002415537 -0.000640851 -0.000627674 14 1 -0.001680294 0.000615094 0.000060947 15 1 -0.003660845 -0.000845302 -0.001905941 16 1 -0.001225650 -0.001446248 -0.000693083 ------------------------------------------------------------------- Cartesian Forces: Max 0.017499498 RMS 0.004522482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018827637 RMS 0.003865713 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 25 26 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 0 Eigenvalues --- -0.16646 0.00233 0.00920 0.01200 0.01596 Eigenvalues --- 0.01944 0.02159 0.02451 0.02643 0.03084 Eigenvalues --- 0.03373 0.03941 0.05254 0.06225 0.07285 Eigenvalues --- 0.08086 0.08745 0.09322 0.10853 0.11792 Eigenvalues --- 0.12505 0.12728 0.13692 0.15198 0.15281 Eigenvalues --- 0.15596 0.19867 0.26514 0.34424 0.34437 Eigenvalues --- 0.34439 0.34440 0.34442 0.34450 0.34467 Eigenvalues --- 0.34584 0.34598 0.34651 0.37429 0.39218 Eigenvalues --- 0.39705 0.438501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D36 A16 D4 A1 D39 1 0.26328 0.24899 0.23603 0.22807 0.22406 D35 D3 A25 A10 D17 1 0.22327 0.20825 -0.19851 -0.19722 0.18473 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03191 0.15148 -0.01836 -0.16646 2 R2 -0.65603 -0.04051 0.00038 0.00233 3 R3 0.00179 0.00528 0.00310 0.00920 4 R4 0.00132 0.00505 -0.00006 0.01200 5 R5 -0.02755 -0.16418 -0.00005 0.01596 6 R6 0.00001 -0.00115 -0.00015 0.01944 7 R7 0.65682 -0.13200 0.00034 0.02159 8 R8 -0.00176 0.00128 -0.00140 0.02451 9 R9 -0.00129 -0.00627 0.00030 0.02643 10 R10 -0.03246 0.14934 -0.00052 0.03084 11 R11 -0.00129 0.00548 -0.00077 0.03373 12 R12 -0.00176 0.00360 -0.00042 0.03941 13 R13 0.02781 -0.16726 -0.00142 0.05254 14 R14 0.00001 -0.00052 -0.00166 0.06225 15 R15 0.00132 -0.00571 0.00022 0.07285 16 R16 0.00179 -0.00062 -0.00061 0.08086 17 A1 0.07559 0.22807 -0.00081 0.08745 18 A2 -0.00279 -0.12633 -0.00083 0.09322 19 A3 -0.01082 -0.03046 0.00244 0.10853 20 A4 -0.01577 0.05164 0.00046 0.11792 21 A5 0.00409 -0.00435 -0.00080 0.12505 22 A6 -0.01609 -0.00039 -0.00078 0.12728 23 A7 -0.00246 -0.01650 0.00018 0.13692 24 A8 0.00968 -0.00475 0.00064 0.15198 25 A9 -0.00701 0.01320 0.00027 0.15281 26 A10 -0.07566 -0.19722 0.00141 0.15596 27 A11 0.00009 0.10230 -0.00906 0.19867 28 A12 0.01678 0.01612 0.00830 0.26514 29 A13 0.01449 0.02653 0.00039 0.34424 30 A14 -0.00746 -0.05137 0.00004 0.34437 31 A15 0.01719 0.01791 0.00003 0.34439 32 A16 -0.07582 0.24899 0.00005 0.34440 33 A17 -0.00514 -0.02418 0.00001 0.34442 34 A18 0.01727 0.06119 -0.00014 0.34450 35 A19 0.01093 -0.03776 0.00028 0.34467 36 A20 0.00311 -0.12502 0.00057 0.34584 37 A21 0.01621 -0.00073 -0.00018 0.34598 38 A22 0.00234 -0.01806 -0.00072 0.34651 39 A23 -0.01000 -0.00838 -0.00075 0.37429 40 A24 0.00753 0.01428 0.00165 0.39218 41 A25 0.07652 -0.19851 -0.00019 0.39705 42 A26 0.00863 -0.05679 0.02816 0.43850 43 A27 -0.01619 0.02125 0.000001000.00000 44 A28 -0.01622 0.01983 0.000001000.00000 45 A29 -0.00053 0.10364 0.000001000.00000 46 A30 -0.01740 0.02170 0.000001000.00000 47 D1 0.06320 0.06733 0.000001000.00000 48 D2 0.06358 0.09511 0.000001000.00000 49 D3 0.05915 0.20825 0.000001000.00000 50 D4 0.05954 0.23603 0.000001000.00000 51 D5 -0.00813 -0.12285 0.000001000.00000 52 D6 -0.00775 -0.09507 0.000001000.00000 53 D7 0.00579 0.05062 0.000001000.00000 54 D8 0.04005 -0.03263 0.000001000.00000 55 D9 0.09112 -0.00206 0.000001000.00000 56 D10 -0.08749 0.00978 0.000001000.00000 57 D11 -0.05324 -0.07347 0.000001000.00000 58 D12 -0.00216 -0.04290 0.000001000.00000 59 D13 -0.03553 -0.05971 0.000001000.00000 60 D14 -0.00127 -0.14297 0.000001000.00000 61 D15 0.04981 -0.11239 0.000001000.00000 62 D16 0.06078 0.14885 0.000001000.00000 63 D17 0.05561 0.18473 0.000001000.00000 64 D18 -0.00863 -0.05584 0.000001000.00000 65 D19 0.06320 0.11785 0.000001000.00000 66 D20 0.05802 0.15373 0.000001000.00000 67 D21 -0.00621 -0.08683 0.000001000.00000 68 D22 -0.00485 0.07285 0.000001000.00000 69 D23 0.03612 -0.03567 0.000001000.00000 70 D24 0.08809 0.00710 0.000001000.00000 71 D25 -0.09055 0.01510 0.000001000.00000 72 D26 -0.04958 -0.09342 0.000001000.00000 73 D27 0.00239 -0.05066 0.000001000.00000 74 D28 -0.03935 -0.00375 0.000001000.00000 75 D29 0.00162 -0.11227 0.000001000.00000 76 D30 0.05359 -0.06951 0.000001000.00000 77 D31 -0.06356 0.06351 0.000001000.00000 78 D32 -0.06445 0.10351 0.000001000.00000 79 D33 0.00798 -0.11604 0.000001000.00000 80 D34 0.00709 -0.07603 0.000001000.00000 81 D35 -0.05968 0.22327 0.000001000.00000 82 D36 -0.06057 0.26328 0.000001000.00000 83 D37 -0.06176 0.17789 0.000001000.00000 84 D38 0.00748 -0.03222 0.000001000.00000 85 D39 -0.05702 0.22406 0.000001000.00000 86 D40 -0.06403 0.13372 0.000001000.00000 87 D41 0.00521 -0.07639 0.000001000.00000 88 D42 -0.05929 0.17989 0.000001000.00000 RFO step: Lambda0=2.000594493D-03 Lambda=-3.53064061D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04383079 RMS(Int)= 0.00069555 Iteration 2 RMS(Cart)= 0.00064135 RMS(Int)= 0.00030323 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00030323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60393 -0.00202 0.00000 0.02432 0.02426 2.62819 R2 6.01600 -0.00723 0.00000 -0.05007 -0.04997 5.96603 R3 2.03050 0.00045 0.00000 0.00261 0.00261 2.03311 R4 2.02885 -0.00041 0.00000 0.00055 0.00055 2.02940 R5 2.62739 0.01288 0.00000 -0.00325 -0.00321 2.62418 R6 2.03357 -0.00025 0.00000 -0.00072 -0.00072 2.03286 R7 6.02898 -0.00826 0.00000 -0.09399 -0.09407 5.93491 R8 2.03159 0.00086 0.00000 0.00215 0.00215 2.03373 R9 2.03191 -0.00068 0.00000 -0.00227 -0.00227 2.02965 R10 2.60084 0.00129 0.00000 0.03182 0.03186 2.63269 R11 2.03058 -0.00077 0.00000 -0.00047 -0.00047 2.03010 R12 2.03092 0.00037 0.00000 0.00258 0.00258 2.03350 R13 2.61941 0.01883 0.00000 0.01266 0.01261 2.63202 R14 2.03324 -0.00024 0.00000 -0.00069 -0.00069 2.03255 R15 2.03181 -0.00044 0.00000 -0.00195 -0.00195 2.02986 R16 2.03180 0.00065 0.00000 0.00133 0.00133 2.03313 A1 1.01844 -0.01165 0.00000 -0.00660 -0.00656 1.01188 A2 2.08876 0.00776 0.00000 -0.01437 -0.01460 2.07416 A3 2.07862 -0.00163 0.00000 -0.00875 -0.00915 2.06946 A4 2.48169 0.00248 0.00000 0.00277 0.00202 2.48370 A5 1.62252 0.00143 0.00000 0.04102 0.04109 1.66361 A6 2.00114 -0.00247 0.00000 -0.00706 -0.00830 1.99284 A7 2.11356 0.00155 0.00000 -0.00380 -0.00402 2.10954 A8 2.06001 0.00045 0.00000 0.00425 0.00410 2.06410 A9 2.07045 -0.00236 0.00000 -0.00618 -0.00602 2.06444 A10 1.02039 -0.00074 0.00000 -0.01920 -0.01874 1.00165 A11 2.05506 -0.00015 0.00000 0.00993 0.01028 2.06533 A12 2.08172 0.00064 0.00000 -0.00291 -0.00365 2.07808 A13 2.41150 -0.00080 0.00000 0.03357 0.03363 2.44513 A14 1.74266 0.00103 0.00000 -0.02811 -0.02830 1.71436 A15 1.98632 -0.00014 0.00000 0.00116 0.00125 1.98757 A16 1.02023 -0.01197 0.00000 -0.00370 -0.00385 1.01638 A17 1.62746 0.00089 0.00000 0.03871 0.03889 1.66635 A18 2.48377 0.00254 0.00000 -0.00545 -0.00565 2.47811 A19 2.07371 -0.00219 0.00000 -0.01028 -0.01054 2.06317 A20 2.10054 0.00815 0.00000 -0.00660 -0.00682 2.09372 A21 1.99031 -0.00198 0.00000 -0.00779 -0.00847 1.98185 A22 2.09535 0.00292 0.00000 0.00361 0.00369 2.09904 A23 2.07050 -0.00078 0.00000 -0.00252 -0.00267 2.06782 A24 2.07335 -0.00227 0.00000 -0.00514 -0.00517 2.06818 A25 1.02538 -0.00173 0.00000 -0.02784 -0.02729 0.99809 A26 1.73542 0.00164 0.00000 -0.01993 -0.01976 1.71566 A27 2.41107 -0.00049 0.00000 0.02138 0.02137 2.43244 A28 2.06774 0.00102 0.00000 0.00774 0.00688 2.07462 A29 2.06708 0.00043 0.00000 0.01490 0.01501 2.08209 A30 1.98831 -0.00090 0.00000 -0.00263 -0.00273 1.98558 D1 0.74626 -0.00359 0.00000 0.00207 0.00248 0.74874 D2 -2.09424 -0.00181 0.00000 0.02452 0.02494 -2.06930 D3 3.11646 -0.00509 0.00000 0.00843 0.00839 3.12485 D4 0.27596 -0.00331 0.00000 0.03089 0.03084 0.30680 D5 -0.54751 0.00189 0.00000 -0.05721 -0.05670 -0.60421 D6 2.89517 0.00367 0.00000 -0.03475 -0.03424 2.86093 D7 3.06559 0.00034 0.00000 0.05648 0.05647 3.12206 D8 1.01174 -0.00010 0.00000 0.03181 0.03149 1.04323 D9 -1.48879 -0.00056 0.00000 0.04163 0.04154 -1.44725 D10 1.33978 0.00239 0.00000 0.08982 0.09008 1.42986 D11 -0.71407 0.00194 0.00000 0.06515 0.06511 -0.64897 D12 3.06858 0.00148 0.00000 0.07497 0.07515 -3.13945 D13 -1.07627 0.00124 0.00000 0.01931 0.01917 -1.05710 D14 -3.13012 0.00080 0.00000 -0.00536 -0.00581 -3.13593 D15 0.65254 0.00033 0.00000 0.00446 0.00424 0.65678 D16 -0.82212 -0.00036 0.00000 0.05134 0.05169 -0.77043 D17 -3.12040 0.00066 0.00000 0.01814 0.01816 -3.10224 D18 0.63445 0.00011 0.00000 0.00364 0.00394 0.63839 D19 2.01663 -0.00167 0.00000 0.03050 0.03092 2.04755 D20 -0.28165 -0.00066 0.00000 -0.00269 -0.00261 -0.28426 D21 -2.80999 -0.00120 0.00000 -0.01720 -0.01682 -2.82681 D22 3.04314 0.00098 0.00000 0.06234 0.06219 3.10533 D23 -1.10871 0.00152 0.00000 0.02434 0.02433 -1.08438 D24 1.29618 0.00271 0.00000 0.07575 0.07597 1.37215 D25 -1.53545 0.00034 0.00000 0.04214 0.04190 -1.49355 D26 0.59589 0.00088 0.00000 0.00414 0.00404 0.59993 D27 3.00078 0.00207 0.00000 0.05555 0.05568 3.05646 D28 0.97649 0.00075 0.00000 0.04622 0.04569 1.02218 D29 3.10783 0.00129 0.00000 0.00821 0.00783 3.11566 D30 -0.77046 0.00248 0.00000 0.05963 0.05947 -0.71099 D31 0.74679 -0.00307 0.00000 0.00857 0.00858 0.75536 D32 -2.07688 -0.00218 0.00000 0.02374 0.02378 -2.05310 D33 -0.55907 0.00280 0.00000 -0.05041 -0.05008 -0.60915 D34 2.90045 0.00369 0.00000 -0.03524 -0.03488 2.86558 D35 3.11642 -0.00481 0.00000 0.00315 0.00303 3.11944 D36 0.29275 -0.00391 0.00000 0.01832 0.01823 0.31098 D37 -0.82505 -0.00101 0.00000 0.05307 0.05334 -0.77171 D38 0.63448 -0.00059 0.00000 0.00446 0.00459 0.63907 D39 -3.11957 0.00003 0.00000 0.03787 0.03793 -3.08164 D40 1.99810 -0.00163 0.00000 0.03835 0.03858 2.03668 D41 -2.82556 -0.00121 0.00000 -0.01025 -0.01017 -2.83572 D42 -0.29642 -0.00059 0.00000 0.02315 0.02317 -0.27325 Item Value Threshold Converged? Maximum Force 0.018828 0.000450 NO RMS Force 0.003866 0.000300 NO Maximum Displacement 0.112894 0.001800 NO RMS Displacement 0.043660 0.001200 NO Predicted change in Energy=-8.863140D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.512580 -0.103218 0.427276 2 6 0 -1.111826 0.495899 -0.762144 3 6 0 -0.139103 -0.089077 -1.562131 4 6 0 0.138869 0.122697 1.558986 5 6 0 1.105941 -0.505736 0.777486 6 6 0 1.523774 0.070061 -0.419917 7 1 0 -2.257621 0.386258 1.029633 8 1 0 -1.329886 1.539496 -0.905597 9 1 0 1.291706 -1.553304 0.935498 10 1 0 1.607264 1.139290 -0.479827 11 1 0 2.230157 -0.455317 -1.038405 12 1 0 -1.540653 -1.175554 0.478228 13 1 0 0.166556 0.427911 -2.455167 14 1 0 -0.107589 -1.159301 -1.646944 15 1 0 0.130167 1.196498 1.590033 16 1 0 -0.195175 -0.336603 2.472992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390778 0.000000 3 C 2.417515 1.388657 0.000000 4 C 2.014717 2.662924 3.140618 0.000000 5 C 2.672324 2.879623 2.682824 1.393161 0.000000 6 C 3.157088 2.691625 2.023644 2.415945 1.392803 7 H 1.075876 2.129632 3.381021 2.468368 3.488952 8 H 2.123307 1.075743 2.121616 3.199801 3.598471 9 H 3.197664 3.585832 3.229446 2.127616 1.075581 10 H 3.478518 2.808400 2.393756 2.710425 2.130322 11 H 4.034882 3.485683 2.453938 3.384380 2.136321 12 H 1.073913 2.125129 2.703302 2.382076 2.746392 13 H 3.377880 2.122548 1.076206 4.025834 3.493449 14 H 2.718768 2.128627 1.074042 3.461538 2.788846 15 H 2.395805 2.750658 3.414871 1.074285 2.123669 16 H 2.444377 3.464017 4.043096 1.076080 2.143886 6 7 8 9 10 6 C 0.000000 7 H 4.062035 0.000000 8 H 3.246306 2.436342 0.000000 9 H 2.127514 4.045799 4.452840 0.000000 10 H 1.074156 4.216973 2.994711 3.058232 0.000000 11 H 1.075884 5.012503 4.082992 2.445927 1.800772 12 H 3.427672 1.804812 3.054651 2.893795 4.023153 13 H 2.472314 4.245257 2.424073 4.085069 2.546305 14 H 2.382912 3.765031 3.054032 2.963490 3.096192 15 H 2.692749 2.583034 2.911626 3.055977 2.543503 16 H 3.389555 2.619064 4.027676 2.460703 3.761141 11 12 13 14 15 11 H 0.000000 12 H 4.127703 0.000000 13 H 2.654384 3.753728 0.000000 14 H 2.516141 2.563259 1.802116 0.000000 15 H 3.747951 3.107149 4.117729 4.010528 0.000000 16 H 4.269220 2.548182 5.000208 4.202187 1.798850 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 -1.054014 -1.138448 -0.271577 2 6 0 -1.409213 0.091252 0.272422 3 6 0 -0.891545 1.273399 -0.240333 4 6 0 0.880925 -1.267580 0.274703 5 6 0 1.410122 -0.104388 -0.280124 6 6 0 1.069173 1.140804 0.242516 7 1 0 -1.462430 -2.034805 0.161146 8 1 0 -1.835152 0.107416 1.260115 9 1 0 1.816615 -0.149573 -1.274907 10 1 0 0.937118 1.239180 1.303975 11 1 0 1.442455 2.031153 -0.232316 12 1 0 -0.878923 -1.200843 -1.329282 13 1 0 -1.165040 2.199378 0.235042 14 1 0 -0.734536 1.358172 -1.299449 15 1 0 0.715646 -1.294462 1.335857 16 1 0 1.131557 -2.225852 -0.145828 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5823372 4.0305956 2.4666283 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 231.5852607412 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-ts-QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999075 0.001116 0.004563 0.042742 Ang= 4.93 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724581. 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) = -231.619043790 A.U. after 12 cycles NFock= 12 Conv=0.64D-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 0.002556433 0.000308352 -0.001547837 2 6 -0.001661500 -0.000557380 -0.001222682 3 6 -0.001874592 -0.000051185 -0.000577548 4 6 0.000540754 0.000343486 -0.001854707 5 6 0.001229054 0.002518922 -0.000242149 6 6 -0.001939225 -0.000740873 0.003404698 7 1 0.000482498 -0.000160575 0.000732693 8 1 0.000992649 0.000322697 0.000807470 9 1 -0.001082525 -0.000299167 -0.000781544 10 1 -0.000610758 0.000060159 -0.000142037 11 1 0.000517596 -0.000195181 0.000881021 12 1 -0.001082651 -0.000066286 0.000359745 13 1 0.001023509 -0.000531204 0.000032197 14 1 0.000005986 -0.000012442 0.000190686 15 1 -0.000607260 0.000153277 0.000269980 16 1 0.001510033 -0.001092599 -0.000309988 ------------------------------------------------------------------- Cartesian Forces: Max 0.003404698 RMS 0.001096446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003652455 RMS 0.000651289 Search for a saddle point. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 25 26 27 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 0 0 Eigenvalues --- -0.16048 0.00451 0.00937 0.01425 0.01768 Eigenvalues --- 0.01870 0.02089 0.02452 0.02632 0.03041 Eigenvalues --- 0.03288 0.03846 0.05201 0.06201 0.07354 Eigenvalues --- 0.08303 0.08755 0.09409 0.11034 0.11952 Eigenvalues --- 0.12435 0.12673 0.13729 0.15127 0.15386 Eigenvalues --- 0.15567 0.19835 0.26497 0.34424 0.34438 Eigenvalues --- 0.34439 0.34440 0.34442 0.34450 0.34467 Eigenvalues --- 0.34585 0.34598 0.34651 0.37399 0.39244 Eigenvalues --- 0.39709 0.437591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 D36 D39 A1 D4 1 0.24846 0.24277 0.23368 0.22529 0.21089 D35 D3 A25 D42 A10 1 0.21007 0.20610 -0.19763 0.19748 -0.19644 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02978 0.15233 0.00146 -0.16048 2 R2 -0.65900 -0.03207 0.00179 0.00451 3 R3 0.00175 0.00566 -0.00047 0.00937 4 R4 0.00127 0.00471 -0.00054 0.01425 5 R5 -0.02904 -0.16079 -0.00089 0.01768 6 R6 -0.00003 -0.00147 0.00034 0.01870 7 R7 0.65704 -0.14131 -0.00002 0.02089 8 R8 -0.00181 0.00190 0.00027 0.02452 9 R9 -0.00134 -0.00702 -0.00032 0.02632 10 R10 -0.03027 0.14853 -0.00004 0.03041 11 R11 -0.00134 0.00544 -0.00032 0.03288 12 R12 -0.00181 0.00345 -0.00026 0.03846 13 R13 0.02937 -0.16529 0.00003 0.05201 14 R14 -0.00003 -0.00080 -0.00126 0.06201 15 R15 0.00127 -0.00621 -0.00050 0.07354 16 R16 0.00175 -0.00054 0.00005 0.08303 17 A1 0.07285 0.22529 -0.00051 0.08755 18 A2 -0.00287 -0.13536 -0.00157 0.09409 19 A3 -0.01315 -0.03691 -0.00059 0.11034 20 A4 -0.01307 0.04694 0.00005 0.11952 21 A5 0.00598 0.00781 0.00001 0.12435 22 A6 -0.01673 -0.00778 0.00038 0.12673 23 A7 -0.00021 -0.01209 0.00121 0.13729 24 A8 0.00961 -0.00228 -0.00017 0.15127 25 A9 -0.00943 0.01232 -0.00014 0.15386 26 A10 -0.07347 -0.19644 -0.00058 0.15567 27 A11 0.00099 0.09974 0.00097 0.19835 28 A12 0.01503 0.01337 0.00035 0.26497 29 A13 0.01325 0.03810 -0.00001 0.34424 30 A14 -0.00681 -0.05983 -0.00019 0.34438 31 A15 0.01686 0.01885 0.00000 0.34439 32 A16 -0.07387 0.24846 0.00015 0.34440 33 A17 -0.00677 -0.00852 -0.00001 0.34442 34 A18 0.01533 0.04882 0.00004 0.34450 35 A19 0.01285 -0.04606 0.00015 0.34467 36 A20 0.00286 -0.12492 -0.00015 0.34585 37 A21 0.01690 -0.00920 -0.00002 0.34598 38 A22 0.00022 -0.01599 0.00009 0.34651 39 A23 -0.00991 -0.00654 0.00018 0.37399 40 A24 0.00951 0.01206 0.00129 0.39244 41 A25 0.07374 -0.19763 -0.00206 0.39709 42 A26 0.00711 -0.05671 -0.00403 0.43759 43 A27 -0.01460 0.01666 0.000001000.00000 44 A28 -0.01474 0.01680 0.000001000.00000 45 A29 0.00020 0.10550 0.000001000.00000 46 A30 -0.01705 0.02028 0.000001000.00000 47 D1 0.06032 0.07330 0.000001000.00000 48 D2 0.06214 0.07808 0.000001000.00000 49 D3 0.05622 0.20610 0.000001000.00000 50 D4 0.05804 0.21089 0.000001000.00000 51 D5 -0.00860 -0.12235 0.000001000.00000 52 D6 -0.00677 -0.11756 0.000001000.00000 53 D7 0.00199 0.06543 0.000001000.00000 54 D8 0.03859 -0.03002 0.000001000.00000 55 D9 0.08935 0.01288 0.000001000.00000 56 D10 -0.08870 0.04149 0.000001000.00000 57 D11 -0.05211 -0.05396 0.000001000.00000 58 D12 -0.00134 -0.01106 0.000001000.00000 59 D13 -0.03693 -0.04324 0.000001000.00000 60 D14 -0.00033 -0.13868 0.000001000.00000 61 D15 0.05043 -0.09578 0.000001000.00000 62 D16 0.06160 0.15102 0.000001000.00000 63 D17 0.05608 0.16899 0.000001000.00000 64 D18 -0.00784 -0.07151 0.000001000.00000 65 D19 0.06321 0.14360 0.000001000.00000 66 D20 0.05768 0.16156 0.000001000.00000 67 D21 -0.00623 -0.07893 0.000001000.00000 68 D22 -0.00077 0.08400 0.000001000.00000 69 D23 0.03732 -0.02689 0.000001000.00000 70 D24 0.08911 0.01696 0.000001000.00000 71 D25 -0.08894 0.00608 0.000001000.00000 72 D26 -0.05085 -0.10481 0.000001000.00000 73 D27 0.00094 -0.06096 0.000001000.00000 74 D28 -0.03755 -0.00924 0.000001000.00000 75 D29 0.00054 -0.12012 0.000001000.00000 76 D30 0.05233 -0.07628 0.000001000.00000 77 D31 -0.06172 0.06690 0.000001000.00000 78 D32 -0.06288 0.09960 0.000001000.00000 79 D33 0.00710 -0.12421 0.000001000.00000 80 D34 0.00594 -0.09151 0.000001000.00000 81 D35 -0.05853 0.21007 0.000001000.00000 82 D36 -0.05969 0.24277 0.000001000.00000 83 D37 -0.06078 0.18174 0.000001000.00000 84 D38 0.00870 -0.03889 0.000001000.00000 85 D39 -0.05580 0.23368 0.000001000.00000 86 D40 -0.06327 0.14554 0.000001000.00000 87 D41 0.00621 -0.07509 0.000001000.00000 88 D42 -0.05829 0.19748 0.000001000.00000 RFO step: Lambda0=1.323433028D-05 Lambda=-8.34686061D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04044769 RMS(Int)= 0.00096045 Iteration 2 RMS(Cart)= 0.00093751 RMS(Int)= 0.00029763 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00029763 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62819 -0.00013 0.00000 0.00011 0.00048 2.62867 R2 5.96603 -0.00103 0.00000 -0.03492 -0.03540 5.93063 R3 2.03311 0.00000 0.00000 0.00082 0.00082 2.03393 R4 2.02940 0.00011 0.00000 0.00149 0.00149 2.03089 R5 2.62418 -0.00023 0.00000 0.00240 0.00278 2.62696 R6 2.03286 0.00000 0.00000 0.00112 0.00112 2.03398 R7 5.93491 0.00040 0.00000 -0.01328 -0.01347 5.92144 R8 2.03373 0.00001 0.00000 0.00015 0.00015 2.03388 R9 2.02965 0.00000 0.00000 0.00140 0.00140 2.03105 R10 2.63269 -0.00244 0.00000 -0.00954 -0.00915 2.62354 R11 2.03010 0.00017 0.00000 0.00069 0.00069 2.03080 R12 2.03350 -0.00027 0.00000 0.00002 0.00002 2.03352 R13 2.63202 -0.00365 0.00000 -0.01130 -0.01093 2.62109 R14 2.03255 -0.00001 0.00000 0.00083 0.00083 2.03338 R15 2.02986 0.00002 0.00000 0.00118 0.00118 2.03105 R16 2.03313 -0.00007 0.00000 0.00075 0.00075 2.03387 A1 1.01188 0.00121 0.00000 -0.00824 -0.00852 1.00336 A2 2.07416 -0.00080 0.00000 -0.01426 -0.01480 2.05936 A3 2.06946 0.00064 0.00000 0.00810 0.00796 2.07742 A4 2.48370 -0.00112 0.00000 -0.03041 -0.03054 2.45316 A5 1.66361 0.00087 0.00000 0.05143 0.05148 1.71509 A6 1.99284 -0.00017 0.00000 -0.00692 -0.00674 1.98609 A7 2.10954 0.00025 0.00000 -0.01229 -0.01194 2.09760 A8 2.06410 -0.00029 0.00000 -0.00130 -0.00200 2.06210 A9 2.06444 -0.00006 0.00000 -0.00055 -0.00132 2.06312 A10 1.00165 -0.00027 0.00000 0.00737 0.00764 1.00928 A11 2.06533 0.00016 0.00000 0.01451 0.01396 2.07929 A12 2.07808 0.00018 0.00000 -0.00569 -0.00563 2.07244 A13 2.44513 -0.00019 0.00000 0.01972 0.01941 2.46454 A14 1.71436 0.00014 0.00000 -0.02235 -0.02235 1.69201 A15 1.98757 -0.00007 0.00000 -0.00643 -0.00620 1.98137 A16 1.01638 0.00119 0.00000 -0.00818 -0.00831 1.00807 A17 1.66635 0.00024 0.00000 0.04536 0.04527 1.71162 A18 2.47811 -0.00066 0.00000 -0.02110 -0.02220 2.45591 A19 2.06317 0.00049 0.00000 0.01290 0.01267 2.07584 A20 2.09372 -0.00115 0.00000 -0.03767 -0.03851 2.05521 A21 1.98185 0.00030 0.00000 0.00665 0.00662 1.98846 A22 2.09904 -0.00013 0.00000 -0.00164 -0.00128 2.09776 A23 2.06782 0.00002 0.00000 -0.00485 -0.00533 2.06250 A24 2.06818 0.00003 0.00000 -0.00396 -0.00434 2.06384 A25 0.99809 0.00020 0.00000 0.01363 0.01380 1.01188 A26 1.71566 -0.00035 0.00000 -0.02649 -0.02657 1.68909 A27 2.43244 0.00026 0.00000 0.03670 0.03689 2.46933 A28 2.07462 0.00000 0.00000 -0.00164 -0.00158 2.07304 A29 2.08209 -0.00028 0.00000 -0.00683 -0.00722 2.07486 A30 1.98558 0.00019 0.00000 -0.00333 -0.00331 1.98227 D1 0.74874 0.00088 0.00000 0.02174 0.02168 0.77043 D2 -2.06930 0.00123 0.00000 0.07099 0.07076 -1.99854 D3 3.12485 -0.00002 0.00000 -0.01088 -0.01059 3.11425 D4 0.30680 0.00034 0.00000 0.03836 0.03848 0.34529 D5 -0.60421 -0.00067 0.00000 -0.03680 -0.03681 -0.64102 D6 2.86093 -0.00031 0.00000 0.01245 0.01227 2.87320 D7 3.12206 0.00035 0.00000 0.03287 0.03272 -3.12841 D8 1.04323 0.00016 0.00000 0.02007 0.02008 1.06331 D9 -1.44725 0.00000 0.00000 0.01890 0.01899 -1.42826 D10 1.42986 -0.00030 0.00000 0.05289 0.05259 1.48245 D11 -0.64897 -0.00049 0.00000 0.04009 0.03995 -0.60901 D12 -3.13945 -0.00065 0.00000 0.03892 0.03886 -3.10059 D13 -1.05710 0.00022 0.00000 0.01028 0.01025 -1.04686 D14 -3.13593 0.00004 0.00000 -0.00252 -0.00239 -3.13832 D15 0.65678 -0.00013 0.00000 -0.00369 -0.00348 0.65329 D16 -0.77043 -0.00003 0.00000 0.01320 0.01302 -0.75742 D17 -3.10224 0.00029 0.00000 -0.00600 -0.00637 -3.10862 D18 0.63839 -0.00016 0.00000 -0.00813 -0.00812 0.63027 D19 2.04755 -0.00043 0.00000 -0.03620 -0.03621 2.01134 D20 -0.28426 -0.00010 0.00000 -0.05539 -0.05560 -0.33986 D21 -2.82681 -0.00055 0.00000 -0.05752 -0.05735 -2.88416 D22 3.10533 0.00027 0.00000 0.05871 0.05877 -3.11909 D23 -1.08438 0.00041 0.00000 0.04632 0.04630 -1.03808 D24 1.37215 0.00050 0.00000 0.12283 0.12246 1.49461 D25 -1.49355 0.00032 0.00000 0.08081 0.08116 -1.41239 D26 0.59993 0.00046 0.00000 0.06841 0.06869 0.66862 D27 3.05646 0.00055 0.00000 0.14493 0.14485 -3.08187 D28 1.02218 0.00009 0.00000 0.05239 0.05250 1.07468 D29 3.11566 0.00023 0.00000 0.03999 0.04003 -3.12750 D30 -0.71099 0.00032 0.00000 0.11651 0.11620 -0.59480 D31 0.75536 0.00055 0.00000 0.00897 0.00907 0.76443 D32 -2.05310 0.00079 0.00000 0.04474 0.04461 -2.00849 D33 -0.60915 -0.00022 0.00000 -0.03745 -0.03743 -0.64658 D34 2.86558 0.00003 0.00000 -0.00168 -0.00189 2.86369 D35 3.11944 0.00034 0.00000 -0.00656 -0.00582 3.11362 D36 0.31098 0.00058 0.00000 0.02921 0.02972 0.34070 D37 -0.77171 0.00015 0.00000 0.02217 0.02203 -0.74969 D38 0.63907 -0.00019 0.00000 -0.00366 -0.00372 0.63535 D39 -3.08164 -0.00030 0.00000 -0.02676 -0.02683 -3.10847 D40 2.03668 -0.00010 0.00000 -0.01378 -0.01373 2.02295 D41 -2.83572 -0.00044 0.00000 -0.03960 -0.03947 -2.87520 D42 -0.27325 -0.00054 0.00000 -0.06270 -0.06258 -0.33583 Item Value Threshold Converged? Maximum Force 0.003652 0.000450 NO RMS Force 0.000651 0.000300 NO Maximum Displacement 0.139018 0.001800 NO RMS Displacement 0.040603 0.001200 NO Predicted change in Energy=-4.713587D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510772 -0.084223 0.424853 2 6 0 -1.104754 0.495649 -0.772592 3 6 0 -0.139244 -0.124336 -1.557363 4 6 0 0.135169 0.103502 1.555761 5 6 0 1.110800 -0.492121 0.767847 6 6 0 1.505511 0.102078 -0.421672 7 1 0 -2.241663 0.438717 1.017113 8 1 0 -1.269166 1.550793 -0.907259 9 1 0 1.296608 -1.543963 0.897924 10 1 0 1.557073 1.174435 -0.472188 11 1 0 2.241224 -0.393454 -1.031223 12 1 0 -1.588267 -1.154373 0.486135 13 1 0 0.184604 0.354346 -2.465312 14 1 0 -0.127677 -1.197736 -1.610629 15 1 0 0.110557 1.175213 1.631314 16 1 0 -0.160006 -0.404526 2.457290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391035 0.000000 3 C 2.410784 1.390128 0.000000 4 C 2.005820 2.666911 3.133489 0.000000 5 C 2.675195 2.873556 2.665422 1.388320 0.000000 6 C 3.138356 2.662992 2.011536 2.405843 1.387020 7 H 1.076308 2.121049 3.371219 2.460049 3.488209 8 H 2.122775 1.076334 2.122596 3.183281 3.555800 9 H 3.199377 3.566115 3.178906 2.120337 1.076018 10 H 3.435197 2.763388 2.396227 2.698386 2.124678 11 H 4.036490 3.471737 2.452728 3.372673 2.127027 12 H 1.074702 2.130904 2.708602 2.386751 2.793367 13 H 3.379304 2.132535 1.076283 4.029192 3.468092 14 H 2.701121 2.127096 1.074783 3.433414 2.772880 15 H 2.381267 2.778049 3.452375 1.074653 2.127455 16 H 2.461293 3.483534 4.024472 1.076093 2.115855 6 7 8 9 10 6 C 0.000000 7 H 4.027995 0.000000 8 H 3.167555 2.426040 0.000000 9 H 2.120006 4.057657 4.406744 0.000000 10 H 1.074783 4.146046 2.884191 3.055280 0.000000 11 H 1.076280 4.998446 4.014760 2.436715 1.799683 12 H 3.460383 1.801888 3.059624 2.940042 4.029255 13 H 2.446406 4.245134 2.443861 4.018891 2.555144 14 H 2.402174 3.748592 3.058127 2.905391 3.124360 15 H 2.704120 2.540199 2.913598 3.055895 2.552867 16 H 3.364375 2.668045 4.046443 2.419021 3.744773 11 12 13 14 15 11 H 0.000000 12 H 4.188839 0.000000 13 H 2.616391 3.759035 0.000000 14 H 2.567931 2.555704 1.799156 0.000000 15 H 3.753607 3.102323 4.178714 4.024654 0.000000 16 H 4.235062 2.547087 4.992660 4.144659 1.803057 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 -1.006166 -1.181197 -0.248296 2 6 0 -1.407536 0.041092 0.280750 3 6 0 -0.937023 1.228514 -0.267976 4 6 0 0.937002 -1.229499 0.246758 5 6 0 1.410406 -0.034013 -0.276820 6 6 0 1.001746 1.175399 0.265531 7 1 0 -1.371642 -2.078780 0.219903 8 1 0 -1.780006 0.059659 1.290412 9 1 0 1.797576 -0.037057 -1.280764 10 1 0 0.850684 1.241459 1.327593 11 1 0 1.357611 2.089985 -0.176364 12 1 0 -0.871073 -1.270454 -1.310730 13 1 0 -1.234187 2.163878 0.173809 14 1 0 -0.789682 1.283872 -1.331172 15 1 0 0.791181 -1.310643 1.308374 16 1 0 1.258962 -2.143695 -0.220750 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6017276 4.0574949 2.4858134 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1199307683 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-ts-QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999766 -0.000410 -0.001616 -0.021570 Ang= -2.48 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724677. 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) = -231.619110877 A.U. after 11 cycles NFock= 11 Conv=0.96D-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 -0.001347029 0.001024132 -0.000649230 2 6 0.001771281 -0.001506279 -0.000849090 3 6 -0.001656741 0.001587237 -0.001274558 4 6 -0.000232776 0.000008069 0.003587509 5 6 -0.000055024 -0.000940233 -0.001513263 6 6 0.003307214 -0.000471605 -0.001044554 7 1 0.000777846 -0.000644483 0.001735058 8 1 -0.000608420 -0.000585965 -0.000428543 9 1 0.000460801 0.000273680 0.000248065 10 1 -0.000777546 -0.000297411 -0.000455149 11 1 -0.000326982 -0.000114262 -0.000417045 12 1 0.000181301 0.000262677 -0.000371726 13 1 -0.000101346 0.000409417 0.000244433 14 1 0.000723995 0.000263066 0.000789808 15 1 0.000134680 -0.000288091 0.000110324 16 1 -0.002251254 0.001020051 0.000287960 ------------------------------------------------------------------- Cartesian Forces: Max 0.003587509 RMS 0.001109842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003830093 RMS 0.000681062 Search for a saddle point. Step number 28 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 24 25 26 27 28 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 0 0 0 Eigenvalues --- -0.16787 0.00633 0.00911 0.01460 0.01815 Eigenvalues --- 0.01889 0.02077 0.02549 0.02635 0.03041 Eigenvalues --- 0.03109 0.03737 0.05190 0.05982 0.07409 Eigenvalues --- 0.08461 0.08842 0.09250 0.10984 0.11923 Eigenvalues --- 0.12384 0.12603 0.13923 0.14928 0.15195 Eigenvalues --- 0.15549 0.20083 0.26886 0.34425 0.34438 Eigenvalues --- 0.34439 0.34441 0.34442 0.34450 0.34468 Eigenvalues --- 0.34584 0.34598 0.34660 0.37379 0.39268 Eigenvalues --- 0.39809 0.451521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 D39 D36 A1 A25 1 0.24750 0.23395 0.22636 0.21883 -0.20437 D3 D42 A10 D35 D4 1 0.20152 0.19887 -0.19624 0.19469 0.19434 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02939 0.14967 0.00125 -0.16787 2 R2 -0.65810 -0.01234 -0.00060 0.00633 3 R3 0.00177 0.00562 -0.00077 0.00911 4 R4 0.00130 0.00407 -0.00070 0.01460 5 R5 -0.03009 -0.16697 0.00018 0.01815 6 R6 -0.00001 -0.00234 -0.00064 0.01889 7 R7 0.65754 -0.16165 0.00008 0.02077 8 R8 -0.00179 0.00150 -0.00057 0.02549 9 R9 -0.00131 -0.00753 0.00035 0.02635 10 R10 -0.02898 0.15259 0.00083 0.03041 11 R11 -0.00132 0.00511 0.00091 0.03109 12 R12 -0.00179 0.00400 -0.00033 0.03737 13 R13 0.02969 -0.16527 0.00060 0.05190 14 R14 -0.00001 -0.00096 -0.00082 0.05982 15 R15 0.00130 -0.00675 0.00112 0.07409 16 R16 0.00177 -0.00091 0.00042 0.08461 17 A1 0.07341 0.21883 0.00008 0.08842 18 A2 -0.00219 -0.13501 0.00019 0.09250 19 A3 -0.01489 -0.04092 -0.00111 0.10984 20 A4 -0.01334 0.03690 0.00020 0.11923 21 A5 0.00754 0.01589 -0.00006 0.12384 22 A6 -0.01678 -0.00764 -0.00031 0.12603 23 A7 0.00066 -0.01410 -0.00096 0.13923 24 A8 0.01082 -0.00025 -0.00017 0.14928 25 A9 -0.01154 0.01562 0.00070 0.15195 26 A10 -0.07381 -0.19624 -0.00106 0.15549 27 A11 0.00220 0.10552 0.00112 0.20083 28 A12 0.01413 0.00902 0.00146 0.26886 29 A13 0.01455 0.04774 0.00018 0.34425 30 A14 -0.00697 -0.07164 -0.00016 0.34438 31 A15 0.01677 0.01918 0.00006 0.34439 32 A16 -0.07324 0.24750 -0.00020 0.34441 33 A17 -0.00761 0.00416 0.00016 0.34442 34 A18 0.01314 0.03873 0.00010 0.34450 35 A19 0.01505 -0.05151 -0.00008 0.34468 36 A20 0.00224 -0.12322 0.00007 0.34584 37 A21 0.01689 -0.01561 0.00001 0.34598 38 A22 -0.00061 -0.01666 -0.00079 0.34660 39 A23 -0.01082 -0.00547 0.00011 0.37379 40 A24 0.01141 0.01078 -0.00211 0.39268 41 A25 0.07330 -0.20437 0.00376 0.39809 42 A26 0.00691 -0.05909 0.00247 0.45152 43 A27 -0.01405 0.01463 0.000001000.00000 44 A28 -0.01437 0.01634 0.000001000.00000 45 A29 -0.00220 0.11722 0.000001000.00000 46 A30 -0.01684 0.02225 0.000001000.00000 47 D1 0.06158 0.08089 0.000001000.00000 48 D2 0.06419 0.07371 0.000001000.00000 49 D3 0.05537 0.20152 0.000001000.00000 50 D4 0.05797 0.19434 0.000001000.00000 51 D5 -0.00839 -0.11619 0.000001000.00000 52 D6 -0.00578 -0.12337 0.000001000.00000 53 D7 -0.00104 0.07046 0.000001000.00000 54 D8 0.03696 -0.03302 0.000001000.00000 55 D9 0.08876 0.01735 0.000001000.00000 56 D10 -0.08923 0.06004 0.000001000.00000 57 D11 -0.05123 -0.04344 0.000001000.00000 58 D12 0.00056 0.00692 0.000001000.00000 59 D13 -0.03780 -0.03071 0.000001000.00000 60 D14 0.00019 -0.13419 0.000001000.00000 61 D15 0.05199 -0.08382 0.000001000.00000 62 D16 0.06167 0.15108 0.000001000.00000 63 D17 0.05697 0.16104 0.000001000.00000 64 D18 -0.00806 -0.08537 0.000001000.00000 65 D19 0.06374 0.15493 0.000001000.00000 66 D20 0.05905 0.16489 0.000001000.00000 67 D21 -0.00599 -0.08152 0.000001000.00000 68 D22 0.00063 0.09138 0.000001000.00000 69 D23 0.03751 -0.02014 0.000001000.00000 70 D24 0.08903 0.02729 0.000001000.00000 71 D25 -0.08881 0.01507 0.000001000.00000 72 D26 -0.05193 -0.09645 0.000001000.00000 73 D27 -0.00041 -0.04901 0.000001000.00000 74 D28 -0.03706 -0.00931 0.000001000.00000 75 D29 -0.00018 -0.12083 0.000001000.00000 76 D30 0.05134 -0.07339 0.000001000.00000 77 D31 -0.06172 0.07449 0.000001000.00000 78 D32 -0.06405 0.10616 0.000001000.00000 79 D33 0.00802 -0.13241 0.000001000.00000 80 D34 0.00568 -0.10073 0.000001000.00000 81 D35 -0.05550 0.19469 0.000001000.00000 82 D36 -0.05783 0.22636 0.000001000.00000 83 D37 -0.06119 0.18104 0.000001000.00000 84 D38 0.00840 -0.04962 0.000001000.00000 85 D39 -0.05645 0.23395 0.000001000.00000 86 D40 -0.06346 0.14596 0.000001000.00000 87 D41 0.00613 -0.08469 0.000001000.00000 88 D42 -0.05873 0.19887 0.000001000.00000 RFO step: Lambda0=9.314420509D-06 Lambda=-3.83602234D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01499350 RMS(Int)= 0.00013797 Iteration 2 RMS(Cart)= 0.00013798 RMS(Int)= 0.00004601 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62867 0.00041 0.00000 -0.00194 -0.00190 2.62677 R2 5.93063 0.00033 0.00000 0.01405 0.01401 5.94464 R3 2.03393 0.00011 0.00000 -0.00037 -0.00037 2.03356 R4 2.03089 -0.00030 0.00000 -0.00097 -0.00097 2.02992 R5 2.62696 -0.00198 0.00000 -0.00224 -0.00220 2.62476 R6 2.03398 -0.00043 0.00000 -0.00100 -0.00100 2.03298 R7 5.92144 0.00089 0.00000 0.01553 0.01551 5.93694 R8 2.03388 -0.00005 0.00000 -0.00015 -0.00015 2.03373 R9 2.03105 -0.00029 0.00000 -0.00096 -0.00096 2.03008 R10 2.62354 0.00383 0.00000 0.00432 0.00436 2.62790 R11 2.03080 -0.00028 0.00000 -0.00068 -0.00068 2.03012 R12 2.03352 0.00038 0.00000 0.00009 0.00009 2.03361 R13 2.62109 0.00185 0.00000 0.00516 0.00520 2.62628 R14 2.03338 -0.00016 0.00000 -0.00057 -0.00057 2.03281 R15 2.03105 -0.00031 0.00000 -0.00085 -0.00085 2.03020 R16 2.03387 0.00007 0.00000 -0.00017 -0.00017 2.03370 A1 1.00336 -0.00008 0.00000 0.00343 0.00341 1.00677 A2 2.05936 0.00047 0.00000 0.01083 0.01076 2.07012 A3 2.07742 -0.00028 0.00000 -0.00353 -0.00355 2.07387 A4 2.45316 0.00012 0.00000 0.00626 0.00617 2.45933 A5 1.71509 -0.00045 0.00000 -0.01820 -0.01823 1.69686 A6 1.98609 0.00008 0.00000 0.00167 0.00162 1.98771 A7 2.09760 0.00038 0.00000 0.00621 0.00624 2.10384 A8 2.06210 -0.00018 0.00000 0.00091 0.00080 2.06290 A9 2.06312 -0.00026 0.00000 -0.00055 -0.00066 2.06246 A10 1.00928 -0.00072 0.00000 -0.00148 -0.00145 1.00784 A11 2.07929 0.00064 0.00000 -0.00415 -0.00421 2.07508 A12 2.07244 -0.00039 0.00000 0.00288 0.00289 2.07533 A13 2.46454 0.00047 0.00000 -0.00810 -0.00812 2.45642 A14 1.69201 -0.00067 0.00000 0.00433 0.00433 1.69634 A15 1.98137 0.00021 0.00000 0.00377 0.00379 1.98516 A16 1.00807 -0.00063 0.00000 0.00027 0.00029 1.00836 A17 1.71162 0.00011 0.00000 -0.01627 -0.01634 1.69527 A18 2.45591 0.00006 0.00000 0.00334 0.00313 2.45904 A19 2.07584 -0.00004 0.00000 -0.00323 -0.00334 2.07250 A20 2.05521 0.00083 0.00000 0.01994 0.01986 2.07507 A21 1.98846 -0.00038 0.00000 -0.00269 -0.00287 1.98559 A22 2.09776 0.00113 0.00000 0.00451 0.00453 2.10228 A23 2.06250 -0.00045 0.00000 0.00033 0.00029 2.06279 A24 2.06384 -0.00061 0.00000 -0.00138 -0.00141 2.06243 A25 1.01188 -0.00120 0.00000 -0.00439 -0.00435 1.00754 A26 1.68909 -0.00013 0.00000 0.00648 0.00645 1.69554 A27 2.46933 0.00014 0.00000 -0.01472 -0.01470 2.45463 A28 2.07304 -0.00031 0.00000 0.00171 0.00170 2.07474 A29 2.07486 0.00101 0.00000 0.00389 0.00385 2.07872 A30 1.98227 -0.00005 0.00000 0.00235 0.00231 1.98458 D1 0.77043 -0.00066 0.00000 -0.00998 -0.01000 0.76043 D2 -1.99854 -0.00044 0.00000 -0.02929 -0.02934 -2.02788 D3 3.11425 -0.00069 0.00000 -0.00613 -0.00608 3.10817 D4 0.34529 -0.00048 0.00000 -0.02545 -0.02542 0.31986 D5 -0.64102 -0.00019 0.00000 0.00989 0.00990 -0.63112 D6 2.87320 0.00002 0.00000 -0.00943 -0.00944 2.86376 D7 -3.12841 -0.00012 0.00000 -0.01136 -0.01138 -3.13979 D8 1.06331 -0.00009 0.00000 -0.01015 -0.01015 1.05316 D9 -1.42826 0.00007 0.00000 -0.00318 -0.00318 -1.43145 D10 1.48245 -0.00073 0.00000 -0.03004 -0.03007 1.45238 D11 -0.60901 -0.00071 0.00000 -0.02883 -0.02883 -0.63785 D12 -3.10059 -0.00054 0.00000 -0.02186 -0.02187 -3.12245 D13 -1.04686 -0.00015 0.00000 -0.00443 -0.00445 -1.05130 D14 -3.13832 -0.00012 0.00000 -0.00323 -0.00322 -3.14154 D15 0.65329 0.00004 0.00000 0.00375 0.00375 0.65704 D16 -0.75742 0.00088 0.00000 -0.00260 -0.00261 -0.76002 D17 -3.10862 0.00065 0.00000 0.00592 0.00588 -3.10273 D18 0.63027 -0.00023 0.00000 0.00016 0.00017 0.63045 D19 2.01134 0.00069 0.00000 0.01704 0.01704 2.02837 D20 -0.33986 0.00045 0.00000 0.02555 0.02553 -0.31434 D21 -2.88416 -0.00043 0.00000 0.01980 0.01981 -2.86434 D22 -3.11909 -0.00011 0.00000 -0.02177 -0.02178 -3.14086 D23 -1.03808 -0.00010 0.00000 -0.01522 -0.01523 -1.05332 D24 1.49461 -0.00072 0.00000 -0.05348 -0.05349 1.44112 D25 -1.41239 -0.00011 0.00000 -0.02663 -0.02661 -1.43900 D26 0.66862 -0.00011 0.00000 -0.02008 -0.02007 0.64855 D27 -3.08187 -0.00072 0.00000 -0.05835 -0.05832 -3.14020 D28 1.07468 -0.00024 0.00000 -0.02272 -0.02272 1.05196 D29 -3.12750 -0.00023 0.00000 -0.01617 -0.01618 3.13951 D30 -0.59480 -0.00085 0.00000 -0.05443 -0.05444 -0.64923 D31 0.76443 -0.00013 0.00000 -0.00384 -0.00383 0.76060 D32 -2.00849 -0.00021 0.00000 -0.01390 -0.01391 -2.02240 D33 -0.64658 0.00012 0.00000 0.01568 0.01571 -0.63087 D34 2.86369 0.00004 0.00000 0.00562 0.00563 2.86932 D35 3.11362 -0.00044 0.00000 -0.00716 -0.00710 3.10652 D36 0.34070 -0.00052 0.00000 -0.01721 -0.01718 0.32352 D37 -0.74969 0.00019 0.00000 -0.00917 -0.00918 -0.75887 D38 0.63535 -0.00057 0.00000 -0.00459 -0.00460 0.63075 D39 -3.10847 0.00054 0.00000 0.01030 0.01032 -3.09815 D40 2.02295 0.00031 0.00000 0.00125 0.00125 2.02420 D41 -2.87520 -0.00046 0.00000 0.00583 0.00584 -2.86936 D42 -0.33583 0.00066 0.00000 0.02072 0.02075 -0.31508 Item Value Threshold Converged? Maximum Force 0.003830 0.000450 NO RMS Force 0.000681 0.000300 NO Maximum Displacement 0.053029 0.001800 NO RMS Displacement 0.015011 0.001200 NO Predicted change in Energy=-1.910817D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511714 -0.089377 0.424411 2 6 0 -1.107906 0.494624 -0.770605 3 6 0 -0.138594 -0.110842 -1.559945 4 6 0 0.138561 0.109566 1.561730 5 6 0 1.109828 -0.496011 0.771947 6 6 0 1.512700 0.089964 -0.422117 7 1 0 -2.242147 0.422020 1.026870 8 1 0 -1.294910 1.544582 -0.911934 9 1 0 1.293898 -1.546916 0.909375 10 1 0 1.571935 1.161087 -0.480290 11 1 0 2.236395 -0.417409 -1.036136 12 1 0 -1.572294 -1.160254 0.483010 13 1 0 0.180277 0.382408 -2.461741 14 1 0 -0.114543 -1.183066 -1.621747 15 1 0 0.116619 1.181932 1.622197 16 1 0 -0.178103 -0.382310 2.464977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390029 0.000000 3 C 2.413211 1.388961 0.000000 4 C 2.014071 2.672403 3.141695 0.000000 5 C 2.675559 2.877355 2.672945 1.390626 0.000000 6 C 3.145768 2.674467 2.015378 2.413357 1.389770 7 H 1.076111 2.126662 3.376461 2.459975 3.484753 8 H 2.121943 1.075804 2.120710 3.198925 3.575225 9 H 3.198605 3.571958 3.195604 2.122334 1.075719 10 H 3.448339 2.776690 2.389429 2.707416 2.127819 11 H 4.035979 3.476588 2.451313 3.380461 2.131782 12 H 1.074189 2.127400 2.707476 2.388117 2.778216 13 H 3.378652 2.128838 1.076202 4.032927 3.477416 14 H 2.708322 2.127406 1.074273 3.445212 2.775050 15 H 2.387967 2.774411 3.444187 1.074294 2.127177 16 H 2.455247 3.478870 4.034260 1.076138 2.130269 6 7 8 9 10 6 C 0.000000 7 H 4.038403 0.000000 8 H 3.199766 2.432358 0.000000 9 H 2.121349 4.048966 4.424528 0.000000 10 H 1.074336 4.167131 2.924412 3.056428 0.000000 11 H 1.076188 5.001797 4.041651 2.439077 1.800589 12 H 3.449564 1.802242 3.055969 2.923414 4.025264 13 H 2.453761 4.247366 2.434898 4.040652 2.543463 14 H 2.389067 3.757416 3.055677 2.919362 3.105188 15 H 2.705671 2.548658 2.923310 3.056258 2.557114 16 H 3.378930 2.641093 4.045206 2.437825 3.757566 11 12 13 14 15 11 H 0.000000 12 H 4.167221 0.000000 13 H 2.626724 3.758041 0.000000 14 H 2.540882 2.560383 1.800893 0.000000 15 H 3.757403 3.104192 4.161952 4.021172 0.000000 16 H 4.253095 2.545026 4.998578 4.164920 1.801108 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 -0.998545 -1.187920 -0.256030 2 6 0 -1.410975 0.028280 0.275890 3 6 0 -0.948983 1.224782 -0.257176 4 6 0 0.948903 -1.225646 0.256323 5 6 0 1.412279 -0.027695 -0.276626 6 6 0 0.999287 1.187184 0.257197 7 1 0 -1.351206 -2.096213 0.200751 8 1 0 -1.807626 0.037372 1.275860 9 1 0 1.804536 -0.035150 -1.278250 10 1 0 0.847302 1.262837 1.318033 11 1 0 1.339458 2.101372 -0.197475 12 1 0 -0.847471 -1.264673 -1.316769 13 1 0 -1.256866 2.150104 0.198014 14 1 0 -0.793812 1.295148 -1.317852 15 1 0 0.794715 -1.293736 1.317312 16 1 0 1.259176 -2.150966 -0.197093 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5897678 4.0444429 2.4745844 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 231.8448757739 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-ts-QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000020 0.000712 -0.003477 Ang= -0.41 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619306106 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 -0.000150087 0.000222818 -0.000624233 2 6 0.000006148 -0.000125597 -0.000303382 3 6 -0.000621315 0.000023559 -0.000844259 4 6 0.000540098 0.000127749 -0.000014695 5 6 -0.000209937 0.000269328 -0.000402957 6 6 0.000304787 0.000014159 0.000651430 7 1 0.000323903 -0.000301647 0.000684180 8 1 0.000064211 0.000056602 0.000125133 9 1 0.000024056 -0.000085124 0.000065898 10 1 -0.000147688 -0.000023856 0.000037986 11 1 0.000007167 -0.000111775 0.000316447 12 1 -0.000078188 -0.000044998 0.000098005 13 1 0.000078172 -0.000057339 0.000066978 14 1 0.000068261 -0.000001604 0.000168266 15 1 -0.000009867 0.000028531 0.000105428 16 1 -0.000199721 0.000009194 -0.000130224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000844259 RMS 0.000279246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000708733 RMS 0.000194294 Search for a saddle point. Step number 29 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 25 26 27 28 29 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 0 0 0 0 Eigenvalues --- -0.16359 0.00687 0.00901 0.01407 0.01728 Eigenvalues --- 0.01807 0.02097 0.02560 0.02633 0.02998 Eigenvalues --- 0.03082 0.03670 0.05215 0.05697 0.07371 Eigenvalues --- 0.08484 0.08670 0.09210 0.10863 0.11942 Eigenvalues --- 0.12423 0.12623 0.13907 0.15002 0.15278 Eigenvalues --- 0.15554 0.19929 0.26885 0.34426 0.34438 Eigenvalues --- 0.34440 0.34441 0.34442 0.34450 0.34468 Eigenvalues --- 0.34585 0.34598 0.34655 0.37399 0.39279 Eigenvalues --- 0.39789 0.452321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 D39 D36 A1 A25 1 0.24570 0.23538 0.23352 0.21948 -0.20540 D3 D35 A10 D42 D4 1 0.19858 0.19844 -0.19804 0.19691 0.19551 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02952 0.15018 0.00075 -0.16359 2 R2 -0.65825 -0.01678 -0.00024 0.00687 3 R3 0.00177 0.00568 -0.00001 0.00901 4 R4 0.00130 0.00429 -0.00005 0.01407 5 R5 -0.02959 -0.16349 -0.00001 0.01728 6 R6 -0.00001 -0.00224 -0.00011 0.01807 7 R7 0.65776 -0.15902 -0.00004 0.02097 8 R8 -0.00178 0.00174 -0.00024 0.02560 9 R9 -0.00131 -0.00786 -0.00015 0.02633 10 R10 -0.02953 0.14995 0.00014 0.02998 11 R11 -0.00131 0.00511 0.00002 0.03082 12 R12 -0.00178 0.00359 -0.00011 0.03670 13 R13 0.02958 -0.16403 0.00002 0.05215 14 R14 -0.00001 -0.00101 -0.00058 0.05697 15 R15 0.00130 -0.00694 0.00018 0.07371 16 R16 0.00177 -0.00087 -0.00001 0.08484 17 A1 0.07345 0.21948 0.00000 0.08670 18 A2 -0.00190 -0.12884 -0.00025 0.09210 19 A3 -0.01431 -0.03907 -0.00045 0.10863 20 A4 -0.01359 0.03702 0.00003 0.11942 21 A5 0.00683 0.01345 -0.00009 0.12423 22 A6 -0.01684 -0.00818 -0.00018 0.12623 23 A7 0.00015 -0.01307 0.00038 0.13907 24 A8 0.01046 -0.00068 -0.00002 0.15002 25 A9 -0.01064 0.01382 0.00001 0.15278 26 A10 -0.07364 -0.19804 -0.00011 0.15554 27 A11 0.00154 0.10584 0.00085 0.19929 28 A12 0.01426 0.01146 -0.00025 0.26885 29 A13 0.01403 0.03868 -0.00007 0.34426 30 A14 -0.00665 -0.06757 0.00006 0.34438 31 A15 0.01685 0.02012 -0.00009 0.34440 32 A16 -0.07355 0.24570 0.00000 0.34441 33 A17 -0.00693 -0.00123 0.00000 0.34442 34 A18 0.01406 0.03903 0.00007 0.34450 35 A19 0.01418 -0.04982 0.00001 0.34468 36 A20 0.00183 -0.11656 0.00005 0.34585 37 A21 0.01690 -0.01252 0.00008 0.34598 38 A22 -0.00014 -0.01549 0.00001 0.34655 39 A23 -0.01065 -0.00671 0.00003 0.37399 40 A24 0.01076 0.01019 0.00040 0.39279 41 A25 0.07355 -0.20540 -0.00018 0.39789 42 A26 0.00667 -0.05895 -0.00085 0.45232 43 A27 -0.01425 0.01285 0.000001000.00000 44 A28 -0.01419 0.01787 0.000001000.00000 45 A29 -0.00123 0.11439 0.000001000.00000 46 A30 -0.01693 0.02198 0.000001000.00000 47 D1 0.06104 0.07788 0.000001000.00000 48 D2 0.06323 0.07481 0.000001000.00000 49 D3 0.05601 0.19858 0.000001000.00000 50 D4 0.05820 0.19551 0.000001000.00000 51 D5 -0.00838 -0.11735 0.000001000.00000 52 D6 -0.00619 -0.12042 0.000001000.00000 53 D7 0.00010 0.06795 0.000001000.00000 54 D8 0.03748 -0.03670 0.000001000.00000 55 D9 0.08885 0.01526 0.000001000.00000 56 D10 -0.08884 0.04448 0.000001000.00000 57 D11 -0.05146 -0.06017 0.000001000.00000 58 D12 -0.00009 -0.00821 0.000001000.00000 59 D13 -0.03734 -0.03491 0.000001000.00000 60 D14 0.00004 -0.13955 0.000001000.00000 61 D15 0.05142 -0.08760 0.000001000.00000 62 D16 0.06126 0.14889 0.000001000.00000 63 D17 0.05653 0.16999 0.000001000.00000 64 D18 -0.00819 -0.08560 0.000001000.00000 65 D19 0.06323 0.14910 0.000001000.00000 66 D20 0.05851 0.17019 0.000001000.00000 67 D21 -0.00621 -0.08539 0.000001000.00000 68 D22 0.00009 0.08682 0.000001000.00000 69 D23 0.03741 -0.02487 0.000001000.00000 70 D24 0.08892 0.01369 0.000001000.00000 71 D25 -0.08879 0.01514 0.000001000.00000 72 D26 -0.05147 -0.09655 0.000001000.00000 73 D27 0.00003 -0.05799 0.000001000.00000 74 D28 -0.03727 -0.01389 0.000001000.00000 75 D29 0.00005 -0.12558 0.000001000.00000 76 D30 0.05155 -0.08702 0.000001000.00000 77 D31 -0.06128 0.07398 0.000001000.00000 78 D32 -0.06333 0.10907 0.000001000.00000 79 D33 0.00804 -0.12625 0.000001000.00000 80 D34 0.00599 -0.09117 0.000001000.00000 81 D35 -0.05654 0.19844 0.000001000.00000 82 D36 -0.05859 0.23352 0.000001000.00000 83 D37 -0.06096 0.17817 0.000001000.00000 84 D38 0.00842 -0.05433 0.000001000.00000 85 D39 -0.05640 0.23538 0.000001000.00000 86 D40 -0.06320 0.13970 0.000001000.00000 87 D41 0.00618 -0.09280 0.000001000.00000 88 D42 -0.05864 0.19691 0.000001000.00000 RFO step: Lambda0=3.412407245D-06 Lambda=-2.99270769D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00431990 RMS(Int)= 0.00001390 Iteration 2 RMS(Cart)= 0.00001300 RMS(Int)= 0.00000694 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62677 0.00032 0.00000 -0.00063 -0.00064 2.62614 R2 5.94464 0.00002 0.00000 0.00206 0.00206 5.94670 R3 2.03356 0.00002 0.00000 -0.00013 -0.00013 2.03343 R4 2.02992 0.00005 0.00000 0.00017 0.00017 2.03009 R5 2.62476 -0.00007 0.00000 0.00099 0.00099 2.62575 R6 2.03298 0.00003 0.00000 0.00022 0.00022 2.03320 R7 5.93694 0.00039 0.00000 0.00511 0.00511 5.94206 R8 2.03373 -0.00006 0.00000 -0.00020 -0.00020 2.03352 R9 2.03008 -0.00001 0.00000 0.00002 0.00002 2.03010 R10 2.62790 -0.00028 0.00000 -0.00261 -0.00261 2.62529 R11 2.03012 0.00003 0.00000 0.00009 0.00009 2.03021 R12 2.03361 -0.00005 0.00000 -0.00039 -0.00039 2.03321 R13 2.62628 -0.00071 0.00000 -0.00098 -0.00098 2.62531 R14 2.03281 0.00010 0.00000 0.00035 0.00035 2.03316 R15 2.03020 -0.00003 0.00000 -0.00003 -0.00003 2.03017 R16 2.03370 -0.00012 0.00000 -0.00040 -0.00040 2.03330 A1 1.00677 0.00053 0.00000 0.00128 0.00128 1.00805 A2 2.07012 -0.00019 0.00000 0.00518 0.00518 2.07530 A3 2.07387 0.00009 0.00000 0.00081 0.00080 2.07467 A4 2.45933 -0.00038 0.00000 -0.00140 -0.00143 2.45790 A5 1.69686 0.00008 0.00000 -0.00454 -0.00455 1.69231 A6 1.98771 0.00004 0.00000 -0.00067 -0.00071 1.98700 A7 2.10384 -0.00006 0.00000 -0.00054 -0.00055 2.10329 A8 2.06290 -0.00006 0.00000 0.00069 0.00069 2.06359 A9 2.06246 0.00012 0.00000 0.00077 0.00077 2.06323 A10 1.00784 -0.00029 0.00000 -0.00223 -0.00223 1.00561 A11 2.07508 0.00025 0.00000 -0.00038 -0.00038 2.07470 A12 2.07533 -0.00012 0.00000 0.00090 0.00090 2.07623 A13 2.45642 0.00005 0.00000 -0.00384 -0.00384 2.45258 A14 1.69634 -0.00003 0.00000 0.00233 0.00233 1.69866 A15 1.98516 0.00000 0.00000 0.00133 0.00133 1.98650 A16 1.00836 0.00050 0.00000 0.00154 0.00154 1.00990 A17 1.69527 0.00008 0.00000 -0.00416 -0.00417 1.69111 A18 2.45904 -0.00033 0.00000 -0.00038 -0.00039 2.45865 A19 2.07250 0.00013 0.00000 -0.00006 -0.00006 2.07244 A20 2.07507 -0.00033 0.00000 0.00269 0.00269 2.07776 A21 1.98559 0.00010 0.00000 0.00047 0.00046 1.98605 A22 2.10228 -0.00016 0.00000 -0.00111 -0.00111 2.10117 A23 2.06279 0.00004 0.00000 0.00110 0.00110 2.06389 A24 2.06243 0.00016 0.00000 0.00120 0.00120 2.06363 A25 1.00754 -0.00022 0.00000 -0.00124 -0.00124 1.00630 A26 1.69554 -0.00004 0.00000 0.00202 0.00202 1.69756 A27 2.45463 0.00008 0.00000 -0.00304 -0.00304 2.45159 A28 2.07474 -0.00011 0.00000 -0.00001 -0.00001 2.07472 A29 2.07872 0.00012 0.00000 -0.00120 -0.00121 2.07751 A30 1.98458 0.00004 0.00000 0.00172 0.00173 1.98630 D1 0.76043 0.00036 0.00000 0.00323 0.00324 0.76366 D2 -2.02788 0.00032 0.00000 0.00017 0.00017 -2.02771 D3 3.10817 0.00005 0.00000 -0.00007 -0.00008 3.10809 D4 0.31986 0.00001 0.00000 -0.00314 -0.00314 0.31672 D5 -0.63112 -0.00003 0.00000 0.00916 0.00917 -0.62195 D6 2.86376 -0.00008 0.00000 0.00610 0.00611 2.86986 D7 -3.13979 0.00011 0.00000 -0.00415 -0.00415 3.13924 D8 1.05316 0.00018 0.00000 -0.00307 -0.00308 1.05008 D9 -1.43145 0.00003 0.00000 -0.00612 -0.00612 -1.43756 D10 1.45238 -0.00038 0.00000 -0.01492 -0.01491 1.43747 D11 -0.63785 -0.00031 0.00000 -0.01384 -0.01383 -0.65168 D12 -3.12245 -0.00046 0.00000 -0.01689 -0.01688 -3.13933 D13 -1.05130 0.00006 0.00000 -0.00047 -0.00048 -1.05179 D14 -3.14154 0.00012 0.00000 0.00060 0.00060 -3.14094 D15 0.65704 -0.00003 0.00000 -0.00244 -0.00245 0.65460 D16 -0.76002 0.00002 0.00000 -0.00514 -0.00514 -0.76516 D17 -3.10273 0.00009 0.00000 -0.00034 -0.00034 -3.10307 D18 0.63045 -0.00014 0.00000 -0.00414 -0.00414 0.62631 D19 2.02837 0.00003 0.00000 -0.00210 -0.00209 2.02628 D20 -0.31434 0.00010 0.00000 0.00271 0.00271 -0.31163 D21 -2.86434 -0.00013 0.00000 -0.00109 -0.00109 -2.86543 D22 -3.14086 -0.00001 0.00000 -0.00356 -0.00357 3.13875 D23 -1.05332 -0.00002 0.00000 -0.00125 -0.00126 -1.05457 D24 1.44112 -0.00020 0.00000 -0.00999 -0.00999 1.43114 D25 -1.43900 0.00004 0.00000 -0.00492 -0.00492 -1.44392 D26 0.64855 0.00004 0.00000 -0.00260 -0.00260 0.64594 D27 -3.14020 -0.00015 0.00000 -0.01134 -0.01134 3.13165 D28 1.05196 0.00005 0.00000 -0.00360 -0.00360 1.04836 D29 3.13951 0.00005 0.00000 -0.00128 -0.00128 3.13822 D30 -0.64923 -0.00014 0.00000 -0.01002 -0.01002 -0.65925 D31 0.76060 0.00034 0.00000 0.00205 0.00205 0.76265 D32 -2.02240 0.00021 0.00000 -0.00191 -0.00191 -2.02431 D33 -0.63087 -0.00001 0.00000 0.00663 0.00663 -0.62424 D34 2.86932 -0.00014 0.00000 0.00266 0.00266 2.87198 D35 3.10652 0.00014 0.00000 0.00092 0.00092 3.10744 D36 0.32352 0.00001 0.00000 -0.00305 -0.00305 0.32047 D37 -0.75887 -0.00002 0.00000 -0.00449 -0.00449 -0.76336 D38 0.63075 -0.00014 0.00000 -0.00256 -0.00256 0.62819 D39 -3.09815 -0.00003 0.00000 -0.00107 -0.00107 -3.09922 D40 2.02420 0.00008 0.00000 -0.00055 -0.00054 2.02366 D41 -2.86936 -0.00004 0.00000 0.00138 0.00139 -2.86797 D42 -0.31508 0.00007 0.00000 0.00288 0.00288 -0.31220 Item Value Threshold Converged? Maximum Force 0.000709 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.015124 0.001800 NO RMS Displacement 0.004324 0.001200 NO Predicted change in Energy=-1.325989D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.512217 -0.092474 0.422579 2 6 0 -1.108464 0.495646 -0.770042 3 6 0 -0.141325 -0.109643 -1.563099 4 6 0 0.139964 0.112720 1.560792 5 6 0 1.108631 -0.496542 0.773087 6 6 0 1.514370 0.088460 -0.419880 7 1 0 -2.240218 0.414016 1.031966 8 1 0 -1.295160 1.546186 -0.908311 9 1 0 1.291472 -1.547566 0.912669 10 1 0 1.575375 1.159466 -0.478040 11 1 0 2.237223 -0.421635 -1.032263 12 1 0 -1.567604 -1.163790 0.479923 13 1 0 0.177576 0.386458 -2.463191 14 1 0 -0.117286 -1.181762 -1.626840 15 1 0 0.118747 1.185427 1.616135 16 1 0 -0.181084 -0.374968 2.464515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389693 0.000000 3 C 2.412998 1.389486 0.000000 4 C 2.016763 2.671702 3.144402 0.000000 5 C 2.674878 2.877707 2.677657 1.389242 0.000000 6 C 3.146856 2.677250 2.021762 2.410941 1.389252 7 H 1.076044 2.129498 3.378452 2.456767 3.480075 8 H 2.122166 1.075922 2.121757 3.195446 3.574640 9 H 3.196585 3.572943 3.201556 2.121929 1.075902 10 H 3.451332 2.780092 2.394796 2.704241 2.127330 11 H 4.035246 3.479050 2.456953 3.377568 2.130404 12 H 1.074278 2.127663 2.705446 2.390301 2.773697 13 H 3.378231 2.128984 1.076094 4.033458 3.481386 14 H 2.707858 2.128435 1.074282 3.450051 2.780656 15 H 2.391161 2.770503 3.442728 1.074343 2.125939 16 H 2.453817 3.475681 4.036540 1.075931 2.130510 6 7 8 9 10 6 C 0.000000 7 H 4.038660 0.000000 8 H 3.202653 2.437134 0.000000 9 H 2.121780 4.041642 4.424696 0.000000 10 H 1.074318 4.170679 2.928251 3.056583 0.000000 11 H 1.075978 5.000684 4.045419 2.438222 1.801412 12 H 3.446206 1.801841 3.057023 2.916997 4.024118 13 H 2.459866 4.250013 2.435481 4.046930 2.547981 14 H 2.394268 3.758004 3.057020 2.927032 3.109050 15 H 2.701195 2.549715 2.915838 3.056043 2.551080 16 H 3.377730 2.629586 4.038311 2.439597 3.754766 11 12 13 14 15 11 H 0.000000 12 H 4.161035 0.000000 13 H 2.634904 3.756440 0.000000 14 H 2.544608 2.557771 1.801594 0.000000 15 H 3.752946 3.107020 4.157249 4.021962 0.000000 16 H 4.251805 2.546228 4.999069 4.170631 1.801243 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 -0.987550 -1.196570 -0.258562 2 6 0 -1.410950 0.013356 0.278150 3 6 0 -0.965227 1.216323 -0.255584 4 6 0 0.961705 -1.214697 0.258556 5 6 0 1.412268 -0.015279 -0.278458 6 6 0 0.990788 1.196067 0.255411 7 1 0 -1.324150 -2.112727 0.194459 8 1 0 -1.804924 0.016006 1.279342 9 1 0 1.803895 -0.021173 -1.280536 10 1 0 0.840474 1.271052 1.316515 11 1 0 1.322085 2.111846 -0.202103 12 1 0 -0.833048 -1.267727 -1.319287 13 1 0 -1.281374 2.137062 0.202966 14 1 0 -0.812810 1.289963 -1.316446 15 1 0 0.806849 -1.279805 1.319684 16 1 0 1.276791 -2.139705 -0.191674 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912982 4.0365568 2.4734180 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 231.7917496371 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-ts-QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000053 -0.000430 -0.004931 Ang= -0.57 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619317307 A.U. after 10 cycles NFock= 10 Conv=0.50D-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 0.000373386 0.000301330 0.000089125 2 6 0.000010629 -0.000657679 -0.000858741 3 6 -0.000842502 0.000722865 -0.000003368 4 6 -0.000498862 0.000293904 0.000462246 5 6 0.000500745 -0.000065422 -0.000678605 6 6 0.000333634 -0.000337559 0.000373320 7 1 0.000103932 -0.000077318 0.000177045 8 1 0.000114798 -0.000070085 0.000121451 9 1 -0.000054878 0.000058061 -0.000026069 10 1 -0.000229908 -0.000068151 -0.000122949 11 1 0.000071988 -0.000001090 0.000054227 12 1 -0.000110926 0.000038809 -0.000048761 13 1 0.000204777 -0.000103054 0.000050983 14 1 0.000097250 0.000069662 0.000237924 15 1 -0.000087991 -0.000030950 0.000126518 16 1 0.000013926 -0.000073323 0.000045653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000858741 RMS 0.000310009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000910955 RMS 0.000171511 Search for a saddle point. Step number 30 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 25 26 27 28 29 30 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 0 0 0 0 0 Eigenvalues --- -0.15966 0.00500 0.01025 0.01508 0.01604 Eigenvalues --- 0.01901 0.02124 0.02353 0.02646 0.02967 Eigenvalues --- 0.03102 0.03582 0.05093 0.05288 0.07360 Eigenvalues --- 0.08480 0.08641 0.09150 0.10738 0.11946 Eigenvalues --- 0.12437 0.12638 0.14069 0.15019 0.15283 Eigenvalues --- 0.15566 0.19549 0.27030 0.34427 0.34439 Eigenvalues --- 0.34440 0.34441 0.34444 0.34448 0.34467 Eigenvalues --- 0.34586 0.34599 0.34664 0.37396 0.39343 Eigenvalues --- 0.40147 0.453231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 D39 D36 A1 A25 1 0.24586 0.23730 0.22250 0.22041 -0.20855 D42 A10 D35 D3 D20 1 0.20395 -0.20214 0.19209 0.19178 0.18309 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02956 0.14744 0.00078 -0.15966 2 R2 -0.65799 -0.01184 -0.00011 0.00500 3 R3 0.00177 0.00531 0.00007 0.01025 4 R4 0.00130 0.00415 0.00001 0.01508 5 R5 -0.02958 -0.16271 -0.00015 0.01604 6 R6 0.00000 -0.00233 0.00005 0.01901 7 R7 0.65771 -0.14542 0.00006 0.02124 8 R8 -0.00178 0.00167 -0.00017 0.02353 9 R9 -0.00131 -0.00852 -0.00004 0.02646 10 R10 -0.02953 0.14675 -0.00025 0.02967 11 R11 -0.00131 0.00487 0.00013 0.03102 12 R12 -0.00178 0.00292 -0.00010 0.03582 13 R13 0.02952 -0.16411 -0.00023 0.05093 14 R14 0.00000 -0.00101 0.00010 0.05288 15 R15 0.00130 -0.00741 0.00002 0.07360 16 R16 0.00177 -0.00101 0.00000 0.08480 17 A1 0.07358 0.22041 -0.00001 0.08641 18 A2 -0.00163 -0.11061 -0.00013 0.09150 19 A3 -0.01401 -0.03615 -0.00020 0.10738 20 A4 -0.01414 0.02858 -0.00001 0.11946 21 A5 0.00671 0.00589 0.00009 0.12437 22 A6 -0.01685 -0.01104 0.00002 0.12638 23 A7 0.00005 -0.01195 -0.00024 0.14069 24 A8 0.01032 0.00215 -0.00006 0.15019 25 A9 -0.01038 0.01331 0.00020 0.15283 26 A10 -0.07366 -0.20214 0.00019 0.15566 27 A11 0.00133 0.10234 0.00042 0.19549 28 A12 0.01422 0.01777 0.00044 0.27030 29 A13 0.01419 0.03066 0.00002 0.34427 30 A14 -0.00678 -0.06980 -0.00001 0.34439 31 A15 0.01684 0.02625 0.00000 0.34440 32 A16 -0.07362 0.24586 0.00002 0.34441 33 A17 -0.00692 -0.00862 0.00006 0.34444 34 A18 0.01445 0.03109 0.00004 0.34448 35 A19 0.01399 -0.04914 0.00002 0.34467 36 A20 0.00167 -0.10333 -0.00002 0.34586 37 A21 0.01692 -0.01187 -0.00002 0.34599 38 A22 -0.00005 -0.01345 -0.00017 0.34664 39 A23 -0.01047 -0.00581 0.00012 0.37396 40 A24 0.01049 0.00897 -0.00038 0.39343 41 A25 0.07362 -0.20855 0.00096 0.40147 42 A26 0.00689 -0.05989 -0.00027 0.45323 43 A27 -0.01442 0.00402 0.000001000.00000 44 A28 -0.01421 0.02258 0.000001000.00000 45 A29 -0.00112 0.11124 0.000001000.00000 46 A30 -0.01692 0.02822 0.000001000.00000 47 D1 0.06130 0.08550 0.000001000.00000 48 D2 0.06337 0.07159 0.000001000.00000 49 D3 0.05646 0.19178 0.000001000.00000 50 D4 0.05853 0.17788 0.000001000.00000 51 D5 -0.00826 -0.09915 0.000001000.00000 52 D6 -0.00619 -0.11306 0.000001000.00000 53 D7 0.00016 0.06320 0.000001000.00000 54 D8 0.03756 -0.04800 0.000001000.00000 55 D9 0.08882 0.00682 0.000001000.00000 56 D10 -0.08883 0.00504 0.000001000.00000 57 D11 -0.05143 -0.10616 0.000001000.00000 58 D12 -0.00017 -0.05134 0.000001000.00000 59 D13 -0.03741 -0.03297 0.000001000.00000 60 D14 -0.00001 -0.14417 0.000001000.00000 61 D15 0.05126 -0.08935 0.000001000.00000 62 D16 0.06159 0.14100 0.000001000.00000 63 D17 0.05648 0.17137 0.000001000.00000 64 D18 -0.00815 -0.10437 0.000001000.00000 65 D19 0.06357 0.15272 0.000001000.00000 66 D20 0.05847 0.18309 0.000001000.00000 67 D21 -0.00617 -0.09266 0.000001000.00000 68 D22 -0.00004 0.08398 0.000001000.00000 69 D23 0.03747 -0.02341 0.000001000.00000 70 D24 0.08890 -0.01472 0.000001000.00000 71 D25 -0.08879 0.00679 0.000001000.00000 72 D26 -0.05127 -0.10060 0.000001000.00000 73 D27 0.00015 -0.09191 0.000001000.00000 74 D28 -0.03743 -0.02666 0.000001000.00000 75 D29 0.00009 -0.13405 0.000001000.00000 76 D30 0.05151 -0.12536 0.000001000.00000 77 D31 -0.06147 0.08037 0.000001000.00000 78 D32 -0.06348 0.11078 0.000001000.00000 79 D33 0.00799 -0.11019 0.000001000.00000 80 D34 0.00598 -0.07978 0.000001000.00000 81 D35 -0.05678 0.19209 0.000001000.00000 82 D36 -0.05878 0.22250 0.000001000.00000 83 D37 -0.06141 0.17006 0.000001000.00000 84 D38 0.00824 -0.06914 0.000001000.00000 85 D39 -0.05645 0.23730 0.000001000.00000 86 D40 -0.06357 0.13671 0.000001000.00000 87 D41 0.00608 -0.10249 0.000001000.00000 88 D42 -0.05862 0.20395 0.000001000.00000 RFO step: Lambda0=3.788204922D-06 Lambda=-1.60294367D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00244015 RMS(Int)= 0.00000678 Iteration 2 RMS(Cart)= 0.00000659 RMS(Int)= 0.00000356 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62614 0.00002 0.00000 -0.00176 -0.00176 2.62437 R2 5.94670 0.00002 0.00000 0.00232 0.00232 5.94902 R3 2.03343 -0.00001 0.00000 -0.00020 -0.00020 2.03323 R4 2.03009 -0.00004 0.00000 -0.00013 -0.00013 2.02996 R5 2.62575 -0.00091 0.00000 -0.00121 -0.00121 2.62454 R6 2.03320 -0.00010 0.00000 -0.00025 -0.00025 2.03295 R7 5.94206 0.00022 0.00000 0.00500 0.00500 5.94706 R8 2.03352 -0.00003 0.00000 -0.00018 -0.00018 2.03335 R9 2.03010 -0.00008 0.00000 -0.00018 -0.00018 2.02992 R10 2.62529 0.00077 0.00000 0.00035 0.00035 2.62564 R11 2.03021 -0.00002 0.00000 -0.00018 -0.00018 2.03003 R12 2.03321 0.00007 0.00000 0.00009 0.00009 2.03331 R13 2.62531 -0.00033 0.00000 0.00029 0.00029 2.62559 R14 2.03316 -0.00007 0.00000 -0.00017 -0.00017 2.03299 R15 2.03017 -0.00007 0.00000 -0.00016 -0.00016 2.03001 R16 2.03330 0.00002 0.00000 0.00011 0.00011 2.03341 A1 1.00805 0.00030 0.00000 0.00103 0.00103 1.00908 A2 2.07530 -0.00015 0.00000 0.00311 0.00311 2.07841 A3 2.07467 0.00004 0.00000 -0.00058 -0.00058 2.07409 A4 2.45790 -0.00006 0.00000 -0.00120 -0.00121 2.45669 A5 1.69231 -0.00005 0.00000 -0.00156 -0.00156 1.69075 A6 1.98700 0.00004 0.00000 -0.00059 -0.00060 1.98640 A7 2.10329 0.00014 0.00000 0.00031 0.00030 2.10359 A8 2.06359 -0.00013 0.00000 -0.00125 -0.00125 2.06234 A9 2.06323 -0.00006 0.00000 -0.00108 -0.00109 2.06215 A10 1.00561 -0.00013 0.00000 0.00266 0.00266 1.00827 A11 2.07470 0.00015 0.00000 0.00157 0.00158 2.07628 A12 2.07623 -0.00009 0.00000 0.00022 0.00021 2.07644 A13 2.45258 0.00012 0.00000 -0.00297 -0.00298 2.44960 A14 1.69866 -0.00020 0.00000 -0.00108 -0.00109 1.69757 A15 1.98650 0.00005 0.00000 0.00012 0.00011 1.98661 A16 1.00990 0.00014 0.00000 -0.00134 -0.00133 1.00857 A17 1.69111 0.00005 0.00000 -0.00148 -0.00148 1.68963 A18 2.45865 -0.00006 0.00000 -0.00059 -0.00060 2.45805 A19 2.07244 0.00012 0.00000 0.00162 0.00161 2.07405 A20 2.07776 -0.00013 0.00000 0.00071 0.00071 2.07847 A21 1.98605 -0.00003 0.00000 0.00049 0.00048 1.98653 A22 2.10117 0.00027 0.00000 0.00260 0.00260 2.10377 A23 2.06389 -0.00015 0.00000 -0.00137 -0.00137 2.06252 A24 2.06363 -0.00012 0.00000 -0.00118 -0.00118 2.06246 A25 1.00630 -0.00020 0.00000 0.00103 0.00103 1.00733 A26 1.69756 -0.00011 0.00000 -0.00106 -0.00106 1.69650 A27 2.45159 0.00014 0.00000 0.00061 0.00061 2.45220 A28 2.07472 -0.00003 0.00000 0.00109 0.00109 2.07581 A29 2.07751 0.00014 0.00000 -0.00133 -0.00133 2.07618 A30 1.98630 -0.00002 0.00000 0.00030 0.00030 1.98660 D1 0.76366 -0.00012 0.00000 -0.00383 -0.00383 0.75983 D2 -2.02771 0.00007 0.00000 0.00282 0.00282 -2.02489 D3 3.10809 -0.00010 0.00000 -0.00617 -0.00617 3.10192 D4 0.31672 0.00009 0.00000 0.00048 0.00048 0.31720 D5 -0.62195 -0.00023 0.00000 -0.00283 -0.00283 -0.62478 D6 2.86986 -0.00004 0.00000 0.00381 0.00382 2.87368 D7 3.13924 0.00004 0.00000 -0.00192 -0.00192 3.13732 D8 1.05008 -0.00004 0.00000 -0.00370 -0.00370 1.04638 D9 -1.43756 -0.00003 0.00000 -0.00322 -0.00322 -1.44078 D10 1.43747 -0.00008 0.00000 -0.00881 -0.00881 1.42866 D11 -0.65168 -0.00015 0.00000 -0.01060 -0.01060 -0.66228 D12 -3.13933 -0.00014 0.00000 -0.01011 -0.01011 3.13374 D13 -1.05179 0.00005 0.00000 -0.00182 -0.00182 -1.05361 D14 -3.14094 -0.00003 0.00000 -0.00360 -0.00361 3.13864 D15 0.65460 -0.00002 0.00000 -0.00312 -0.00312 0.65148 D16 -0.76516 0.00029 0.00000 0.00111 0.00111 -0.76405 D17 -3.10307 0.00022 0.00000 0.00479 0.00479 -3.09828 D18 0.62631 0.00000 0.00000 0.00127 0.00127 0.62758 D19 2.02628 0.00009 0.00000 -0.00557 -0.00557 2.02071 D20 -0.31163 0.00001 0.00000 -0.00189 -0.00189 -0.31352 D21 -2.86543 -0.00021 0.00000 -0.00541 -0.00541 -2.87084 D22 3.13875 -0.00002 0.00000 -0.00292 -0.00292 3.13583 D23 -1.05457 0.00006 0.00000 0.00029 0.00029 -1.05429 D24 1.43114 0.00000 0.00000 -0.00284 -0.00283 1.42830 D25 -1.44392 0.00003 0.00000 0.00412 0.00411 -1.43981 D26 0.64594 0.00010 0.00000 0.00733 0.00732 0.65326 D27 3.13165 0.00004 0.00000 0.00420 0.00420 3.13585 D28 1.04836 -0.00007 0.00000 -0.00332 -0.00332 1.04504 D29 3.13822 0.00000 0.00000 -0.00011 -0.00011 3.13811 D30 -0.65925 -0.00005 0.00000 -0.00324 -0.00323 -0.66249 D31 0.76265 0.00002 0.00000 -0.00136 -0.00136 0.76130 D32 -2.02431 0.00004 0.00000 -0.00126 -0.00126 -2.02558 D33 -0.62424 -0.00006 0.00000 0.00276 0.00276 -0.62147 D34 2.87198 -0.00004 0.00000 0.00285 0.00286 2.87484 D35 3.10744 0.00001 0.00000 -0.00252 -0.00252 3.10492 D36 0.32047 0.00003 0.00000 -0.00243 -0.00243 0.31804 D37 -0.76336 0.00013 0.00000 -0.00178 -0.00178 -0.76514 D38 0.62819 -0.00013 0.00000 -0.00334 -0.00334 0.62485 D39 -3.09922 0.00004 0.00000 -0.00314 -0.00314 -3.10236 D40 2.02366 0.00011 0.00000 -0.00191 -0.00191 2.02175 D41 -2.86797 -0.00015 0.00000 -0.00347 -0.00347 -2.87145 D42 -0.31220 0.00002 0.00000 -0.00327 -0.00327 -0.31547 Item Value Threshold Converged? Maximum Force 0.000911 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.010355 0.001800 NO RMS Displacement 0.002442 0.001200 NO Predicted change in Energy=-6.119660D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.514210 -0.092284 0.420377 2 6 0 -1.111327 0.494891 -0.771917 3 6 0 -0.141824 -0.107891 -1.562873 4 6 0 0.141990 0.113297 1.563535 5 6 0 1.108973 -0.495771 0.773290 6 6 0 1.513980 0.086747 -0.421317 7 1 0 -2.240045 0.413006 1.033146 8 1 0 -1.296229 1.545868 -0.908244 9 1 0 1.291284 -1.546736 0.913320 10 1 0 1.573398 1.157532 -0.483520 11 1 0 2.237866 -0.424894 -1.031287 12 1 0 -1.568514 -1.163573 0.477924 13 1 0 0.180517 0.388896 -2.461248 14 1 0 -0.114640 -1.179863 -1.626217 15 1 0 0.117699 1.185883 1.618051 16 1 0 -0.178916 -0.375106 2.466981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388759 0.000000 3 C 2.411839 1.388847 0.000000 4 C 2.022888 2.677826 3.147047 0.000000 5 C 2.677394 2.880765 2.678172 1.389426 0.000000 6 C 3.148085 2.679876 2.020575 2.413026 1.389404 7 H 1.075937 2.130484 3.378340 2.458705 3.479845 8 H 2.120446 1.075792 2.120404 3.198504 3.575031 9 H 3.198316 3.575025 3.202438 2.121170 1.075813 10 H 3.451434 2.780290 2.389202 2.707358 2.128068 11 H 4.036834 3.482868 2.458861 3.378675 2.129770 12 H 1.074207 2.126411 2.704582 2.394738 2.775273 13 H 3.377483 2.129304 1.076001 4.034392 3.479497 14 H 2.707429 2.127913 1.074185 3.451468 2.779000 15 H 2.394006 2.774873 3.443760 1.074245 2.127018 16 H 2.459997 3.480911 4.038874 1.075980 2.131151 6 7 8 9 10 6 C 0.000000 7 H 4.039135 0.000000 8 H 3.203656 2.437860 0.000000 9 H 2.121112 4.040450 4.424650 0.000000 10 H 1.074235 4.170964 2.926765 3.056766 0.000000 11 H 1.076035 5.001564 4.048317 2.436400 1.801566 12 H 3.445824 1.801340 3.055597 2.918018 4.022874 13 H 2.455756 4.250940 2.435402 4.045761 2.538174 14 H 2.389244 3.758562 3.056345 2.925827 3.101393 15 H 2.704943 2.549198 2.917353 3.056330 2.556650 16 H 3.379566 2.631588 4.041123 2.438866 3.758329 11 12 13 14 15 11 H 0.000000 12 H 4.160756 0.000000 13 H 2.634336 3.756062 0.000000 14 H 2.541299 2.557621 1.801499 0.000000 15 H 3.756154 3.108560 4.156899 4.021940 0.000000 16 H 4.252198 2.551276 5.000033 4.172053 1.801485 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 -0.984885 -1.199985 -0.259206 2 6 0 -1.413838 0.007287 0.276655 3 6 0 -0.970415 1.211805 -0.253823 4 6 0 0.970332 -1.211808 0.259506 5 6 0 1.413085 -0.009250 -0.277459 6 6 0 0.985302 1.201166 0.253897 7 1 0 -1.313839 -2.119203 0.192975 8 1 0 -1.805482 0.007488 1.278624 9 1 0 1.804681 -0.013970 -1.279459 10 1 0 0.831013 1.277757 1.314232 11 1 0 1.315226 2.117022 -0.204586 12 1 0 -0.828946 -1.269844 -1.319735 13 1 0 -1.286853 2.131631 0.206139 14 1 0 -0.815402 1.287735 -1.314049 15 1 0 0.812656 -1.278821 1.320001 16 1 0 1.289453 -2.135078 -0.191567 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910441 4.0298102 2.4698351 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 231.7242150033 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-ts-QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000059 0.000079 -0.002146 Ang= -0.25 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619316131 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 -0.000159479 -0.000312579 0.000223008 2 6 0.000179709 0.000479005 0.000358514 3 6 0.000654128 -0.000449532 -0.000414447 4 6 0.000258748 0.000003227 -0.000351625 5 6 -0.000381332 0.000154243 0.000161355 6 6 -0.000255223 0.000270837 0.000014436 7 1 -0.000005462 0.000081622 -0.000040533 8 1 -0.000070765 0.000063573 -0.000043661 9 1 0.000070290 -0.000021901 0.000053453 10 1 0.000165730 -0.000002902 0.000227884 11 1 -0.000095883 0.000042450 -0.000083788 12 1 0.000045091 -0.000030809 0.000122646 13 1 -0.000085946 -0.000115639 -0.000099044 14 1 -0.000263022 -0.000031988 -0.000059475 15 1 -0.000034292 -0.000012964 0.000037690 16 1 -0.000022293 -0.000116643 -0.000106413 ------------------------------------------------------------------- Cartesian Forces: Max 0.000654128 RMS 0.000212374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000764210 RMS 0.000144748 Search for a saddle point. Step number 31 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 25 26 27 28 29 30 31 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 0 0 0 0 0 0 Eigenvalues --- -0.15621 0.00250 0.00888 0.01441 0.01539 Eigenvalues --- 0.01876 0.02135 0.02259 0.02675 0.03086 Eigenvalues --- 0.03363 0.03523 0.04893 0.05367 0.07368 Eigenvalues --- 0.08465 0.08624 0.09107 0.10718 0.11942 Eigenvalues --- 0.12441 0.12697 0.14241 0.15017 0.15293 Eigenvalues --- 0.15694 0.19314 0.27030 0.34428 0.34439 Eigenvalues --- 0.34441 0.34441 0.34446 0.34449 0.34468 Eigenvalues --- 0.34591 0.34599 0.34673 0.37403 0.39592 Eigenvalues --- 0.41233 0.457171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 D39 A1 D36 D42 1 0.24192 0.24010 0.21492 0.21099 0.20566 A25 A10 D3 D37 D35 1 -0.20535 -0.20022 0.18529 0.18197 0.17892 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02963 0.14608 -0.00009 -0.15621 2 R2 -0.65793 -0.01162 0.00006 0.00250 3 R3 0.00178 0.00569 0.00010 0.00888 4 R4 0.00130 0.00380 -0.00005 0.01441 5 R5 -0.02941 -0.16254 0.00001 0.01539 6 R6 0.00000 -0.00252 -0.00010 0.01876 7 R7 0.65781 -0.14832 0.00004 0.02135 8 R8 -0.00178 0.00210 0.00005 0.02259 9 R9 -0.00131 -0.00844 0.00004 0.02675 10 R10 -0.02970 0.14753 0.00005 0.03086 11 R11 -0.00131 0.00481 0.00019 0.03363 12 R12 -0.00178 0.00299 -0.00009 0.03523 13 R13 0.02949 -0.16185 -0.00020 0.04893 14 R14 0.00000 -0.00075 -0.00023 0.05367 15 R15 0.00130 -0.00715 0.00010 0.07368 16 R16 0.00178 -0.00067 0.00001 0.08465 17 A1 0.07376 0.21492 0.00010 0.08624 18 A2 -0.00145 -0.11126 -0.00010 0.09107 19 A3 -0.01400 -0.03192 -0.00005 0.10718 20 A4 -0.01437 0.01698 0.00002 0.11942 21 A5 0.00661 0.01987 -0.00007 0.12441 22 A6 -0.01688 -0.01234 -0.00021 0.12697 23 A7 -0.00009 -0.01150 0.00042 0.14241 24 A8 0.01065 0.00471 -0.00003 0.15017 25 A9 -0.01055 0.01227 -0.00015 0.15293 26 A10 -0.07381 -0.20022 -0.00027 0.15694 27 A11 0.00107 0.09895 0.00021 0.19314 28 A12 0.01420 0.02005 -0.00016 0.27030 29 A13 0.01435 0.04539 -0.00002 0.34428 30 A14 -0.00664 -0.08568 0.00000 0.34439 31 A15 0.01692 0.02788 -0.00003 0.34441 32 A16 -0.07373 0.24192 0.00001 0.34441 33 A17 -0.00660 0.00685 -0.00004 0.34446 34 A18 0.01435 0.01702 -0.00002 0.34449 35 A19 0.01388 -0.04487 -0.00001 0.34468 36 A20 0.00159 -0.10592 0.00007 0.34591 37 A21 0.01685 -0.01184 0.00001 0.34599 38 A22 0.00011 -0.00998 0.00004 0.34673 39 A23 -0.01058 -0.00627 0.00000 0.37403 40 A24 0.01045 0.00567 0.00042 0.39592 41 A25 0.07371 -0.20535 -0.00097 0.41233 42 A26 0.00667 -0.07148 0.00032 0.45717 43 A27 -0.01425 0.01047 0.000001000.00000 44 A28 -0.01413 0.02549 0.000001000.00000 45 A29 -0.00126 0.10981 0.000001000.00000 46 A30 -0.01689 0.03027 0.000001000.00000 47 D1 0.06120 0.09230 0.000001000.00000 48 D2 0.06329 0.07261 0.000001000.00000 49 D3 0.05664 0.18529 0.000001000.00000 50 D4 0.05873 0.16559 0.000001000.00000 51 D5 -0.00829 -0.10442 0.000001000.00000 52 D6 -0.00620 -0.12412 0.000001000.00000 53 D7 0.00025 0.07925 0.000001000.00000 54 D8 0.03754 -0.04266 0.000001000.00000 55 D9 0.08887 0.02074 0.000001000.00000 56 D10 -0.08878 0.02362 0.000001000.00000 57 D11 -0.05148 -0.09829 0.000001000.00000 58 D12 -0.00015 -0.03489 0.000001000.00000 59 D13 -0.03734 -0.02001 0.000001000.00000 60 D14 -0.00004 -0.14192 0.000001000.00000 61 D15 0.05128 -0.07852 0.000001000.00000 62 D16 0.06124 0.14834 0.000001000.00000 63 D17 0.05649 0.16069 0.000001000.00000 64 D18 -0.00829 -0.11876 0.000001000.00000 65 D19 0.06338 0.16652 0.000001000.00000 66 D20 0.05863 0.17887 0.000001000.00000 67 D21 -0.00614 -0.10058 0.000001000.00000 68 D22 -0.00033 0.10878 0.000001000.00000 69 D23 0.03729 -0.00412 0.000001000.00000 70 D24 0.08874 0.01277 0.000001000.00000 71 D25 -0.08884 0.02282 0.000001000.00000 72 D26 -0.05121 -0.09007 0.000001000.00000 73 D27 0.00024 -0.07319 0.000001000.00000 74 D28 -0.03754 -0.01418 0.000001000.00000 75 D29 0.00008 -0.12708 0.000001000.00000 76 D30 0.05153 -0.11019 0.000001000.00000 77 D31 -0.06132 0.08352 0.000001000.00000 78 D32 -0.06333 0.11559 0.000001000.00000 79 D33 0.00819 -0.12388 0.000001000.00000 80 D34 0.00618 -0.09181 0.000001000.00000 81 D35 -0.05672 0.17892 0.000001000.00000 82 D36 -0.05874 0.21099 0.000001000.00000 83 D37 -0.06122 0.18197 0.000001000.00000 84 D38 0.00831 -0.07353 0.000001000.00000 85 D39 -0.05642 0.24010 0.000001000.00000 86 D40 -0.06338 0.14753 0.000001000.00000 87 D41 0.00615 -0.10797 0.000001000.00000 88 D42 -0.05858 0.20566 0.000001000.00000 RFO step: Lambda0=5.192661955D-08 Lambda=-1.28350530D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00425927 RMS(Int)= 0.00000889 Iteration 2 RMS(Cart)= 0.00000955 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62437 0.00047 0.00000 0.00087 0.00087 2.62525 R2 5.94902 -0.00025 0.00000 -0.00315 -0.00316 5.94586 R3 2.03323 0.00002 0.00000 0.00014 0.00014 2.03337 R4 2.02996 0.00004 0.00000 0.00004 0.00004 2.03000 R5 2.62454 0.00076 0.00000 0.00028 0.00028 2.62482 R6 2.03295 0.00008 0.00000 0.00004 0.00004 2.03299 R7 5.94706 -0.00011 0.00000 -0.00117 -0.00117 5.94589 R8 2.03335 0.00000 0.00000 0.00005 0.00005 2.03340 R9 2.02992 0.00003 0.00000 0.00004 0.00004 2.02996 R10 2.62564 -0.00047 0.00000 0.00040 0.00040 2.62603 R11 2.03003 -0.00001 0.00000 0.00002 0.00002 2.03004 R12 2.03331 -0.00003 0.00000 0.00008 0.00008 2.03339 R13 2.62559 0.00000 0.00000 0.00003 0.00004 2.62563 R14 2.03299 0.00004 0.00000 0.00006 0.00006 2.03305 R15 2.03001 -0.00001 0.00000 0.00000 0.00000 2.03001 R16 2.03341 -0.00004 0.00000 -0.00001 -0.00001 2.03340 A1 1.00908 -0.00010 0.00000 -0.00162 -0.00163 1.00745 A2 2.07841 0.00008 0.00000 -0.00203 -0.00204 2.07638 A3 2.07409 -0.00001 0.00000 0.00112 0.00112 2.07522 A4 2.45669 -0.00012 0.00000 -0.00261 -0.00262 2.45407 A5 1.69075 0.00012 0.00000 0.00455 0.00455 1.69530 A6 1.98640 -0.00002 0.00000 0.00005 0.00005 1.98645 A7 2.10359 -0.00006 0.00000 -0.00027 -0.00027 2.10332 A8 2.06234 0.00003 0.00000 0.00077 0.00077 2.06311 A9 2.06215 0.00007 0.00000 0.00047 0.00046 2.06261 A10 1.00827 -0.00026 0.00000 -0.00060 -0.00059 1.00768 A11 2.07628 0.00016 0.00000 0.00007 0.00008 2.07635 A12 2.07644 -0.00009 0.00000 -0.00110 -0.00110 2.07534 A13 2.44960 0.00010 0.00000 0.00494 0.00494 2.45454 A14 1.69757 0.00011 0.00000 -0.00322 -0.00323 1.69435 A15 1.98661 -0.00010 0.00000 0.00004 0.00004 1.98665 A16 1.00857 -0.00001 0.00000 -0.00122 -0.00122 1.00735 A17 1.68963 0.00009 0.00000 0.00537 0.00537 1.69500 A18 2.45805 -0.00015 0.00000 -0.00361 -0.00361 2.45444 A19 2.07405 0.00000 0.00000 0.00057 0.00057 2.07462 A20 2.07847 0.00000 0.00000 -0.00138 -0.00138 2.07708 A21 1.98653 0.00003 0.00000 -0.00025 -0.00025 1.98628 A22 2.10377 -0.00021 0.00000 -0.00057 -0.00056 2.10321 A23 2.06252 0.00009 0.00000 0.00035 0.00035 2.06287 A24 2.06246 0.00013 0.00000 -0.00004 -0.00004 2.06242 A25 1.00733 -0.00016 0.00000 0.00025 0.00026 1.00759 A26 1.69650 0.00010 0.00000 -0.00220 -0.00220 1.69430 A27 2.45220 -0.00002 0.00000 0.00205 0.00205 2.45425 A28 2.07581 -0.00005 0.00000 -0.00086 -0.00086 2.07496 A29 2.07618 0.00008 0.00000 0.00111 0.00110 2.07728 A30 1.98660 -0.00002 0.00000 -0.00017 -0.00017 1.98643 D1 0.75983 0.00027 0.00000 0.00351 0.00351 0.76335 D2 -2.02489 0.00011 0.00000 0.00040 0.00040 -2.02449 D3 3.10192 0.00008 0.00000 0.00081 0.00082 3.10274 D4 0.31720 -0.00008 0.00000 -0.00230 -0.00229 0.31491 D5 -0.62478 0.00017 0.00000 -0.00075 -0.00075 -0.62553 D6 2.87368 0.00000 0.00000 -0.00386 -0.00386 2.86982 D7 3.13732 0.00010 0.00000 0.00519 0.00519 -3.14067 D8 1.04638 0.00019 0.00000 0.00483 0.00483 1.05121 D9 -1.44078 0.00006 0.00000 0.00633 0.00633 -1.43445 D10 1.42866 0.00003 0.00000 0.00919 0.00918 1.43784 D11 -0.66228 0.00012 0.00000 0.00883 0.00882 -0.65346 D12 3.13374 0.00000 0.00000 0.01032 0.01032 -3.13912 D13 -1.05361 0.00003 0.00000 0.00392 0.00392 -1.04969 D14 3.13864 0.00012 0.00000 0.00356 0.00356 -3.14099 D15 0.65148 0.00000 0.00000 0.00505 0.00505 0.65653 D16 -0.76405 -0.00011 0.00000 0.00123 0.00123 -0.76282 D17 -3.09828 -0.00014 0.00000 -0.00455 -0.00455 -3.10283 D18 0.62758 -0.00007 0.00000 -0.00275 -0.00275 0.62483 D19 2.02071 0.00004 0.00000 0.00440 0.00440 2.02511 D20 -0.31352 0.00002 0.00000 -0.00138 -0.00138 -0.31490 D21 -2.87084 0.00009 0.00000 0.00042 0.00042 -2.87042 D22 3.13583 0.00008 0.00000 0.00624 0.00624 -3.14111 D23 -1.05429 0.00001 0.00000 0.00366 0.00366 -1.05062 D24 1.42830 0.00001 0.00000 0.00823 0.00823 1.43653 D25 -1.43981 0.00001 0.00000 0.00336 0.00336 -1.43644 D26 0.65326 -0.00006 0.00000 0.00078 0.00078 0.65405 D27 3.13585 -0.00006 0.00000 0.00535 0.00535 3.14120 D28 1.04504 0.00020 0.00000 0.00533 0.00533 1.05037 D29 3.13811 0.00014 0.00000 0.00275 0.00275 3.14086 D30 -0.66249 0.00014 0.00000 0.00731 0.00731 -0.65517 D31 0.76130 0.00014 0.00000 0.00228 0.00228 0.76358 D32 -2.02558 0.00011 0.00000 0.00308 0.00308 -2.02250 D33 -0.62147 0.00001 0.00000 -0.00379 -0.00379 -0.62527 D34 2.87484 -0.00002 0.00000 -0.00300 -0.00300 2.87184 D35 3.10492 -0.00004 0.00000 -0.00176 -0.00176 3.10316 D36 0.31804 -0.00007 0.00000 -0.00096 -0.00096 0.31708 D37 -0.76514 -0.00002 0.00000 0.00208 0.00208 -0.76306 D38 0.62485 0.00004 0.00000 -0.00011 -0.00011 0.62475 D39 -3.10236 0.00006 0.00000 -0.00002 -0.00002 -3.10238 D40 2.02175 0.00000 0.00000 0.00137 0.00137 2.02311 D41 -2.87145 0.00006 0.00000 -0.00083 -0.00082 -2.87227 D42 -0.31547 0.00008 0.00000 -0.00074 -0.00074 -0.31621 Item Value Threshold Converged? Maximum Force 0.000764 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.014537 0.001800 NO RMS Displacement 0.004260 0.001200 NO Predicted change in Energy=-6.393242D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.512916 -0.089834 0.421261 2 6 0 -1.108654 0.495165 -0.772174 3 6 0 -0.140928 -0.111463 -1.562627 4 6 0 0.140853 0.110767 1.563267 5 6 0 1.109038 -0.495557 0.772013 6 6 0 1.513261 0.090519 -0.421141 7 1 0 -2.237875 0.419400 1.031929 8 1 0 -1.292990 1.545871 -0.911497 9 1 0 1.292361 -1.546758 0.909173 10 1 0 1.570671 1.161609 -0.479868 11 1 0 2.237945 -0.417619 -1.033076 12 1 0 -1.571186 -1.160822 0.480890 13 1 0 0.179681 0.381203 -2.463918 14 1 0 -0.116169 -1.183750 -1.621879 15 1 0 0.116937 1.183083 1.623146 16 1 0 -0.180028 -0.381815 2.464500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389222 0.000000 3 C 2.412184 1.388995 0.000000 4 C 2.019745 2.676437 3.146427 0.000000 5 C 2.676244 2.878229 2.675909 1.389638 0.000000 6 C 3.146414 2.676080 2.019933 2.412839 1.389424 7 H 1.076011 2.129710 3.377976 2.456811 3.479443 8 H 2.121354 1.075813 2.120842 3.199982 3.573705 9 H 3.198479 3.572289 3.197528 2.121603 1.075846 10 H 3.447703 2.776396 2.392207 2.706114 2.127560 11 H 4.036273 3.478645 2.456256 3.379051 2.130459 12 H 1.074228 2.127533 2.706059 2.391559 2.776856 13 H 3.378020 2.129505 1.076027 4.036442 3.479032 14 H 2.705914 2.127388 1.074208 3.447751 2.775871 15 H 2.391918 2.777205 3.448405 1.074253 2.127563 16 H 2.456964 3.479583 4.036382 1.076021 2.130526 6 7 8 9 10 6 C 0.000000 7 H 4.036161 0.000000 8 H 3.198991 2.436934 0.000000 9 H 2.121134 4.042699 4.423034 0.000000 10 H 1.074234 4.164304 2.921389 3.056492 0.000000 11 H 1.076028 4.999781 4.041977 2.437501 1.801460 12 H 3.448671 1.801449 3.056521 2.921006 4.023433 13 H 2.456801 4.250527 2.436230 4.041390 2.545652 14 H 2.391772 3.756916 3.056203 2.919238 3.106498 15 H 2.706017 2.545170 2.922999 3.056700 2.556652 16 H 3.378943 2.632288 4.043762 2.438046 3.757181 11 12 13 14 15 11 H 0.000000 12 H 4.165804 0.000000 13 H 2.630946 3.757030 0.000000 14 H 2.544700 2.557193 1.801565 0.000000 15 H 3.757185 3.106187 4.165458 4.023236 0.000000 16 H 4.252166 2.544971 5.000089 4.164813 1.801381 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 -0.976141 -1.206647 -0.256418 2 6 0 -1.412040 -0.000464 0.277485 3 6 0 -0.977185 1.205537 -0.257090 4 6 0 0.977390 -1.206074 0.256501 5 6 0 1.412120 0.000843 -0.277777 6 6 0 0.976179 1.206765 0.257207 7 1 0 -1.300061 -2.125805 0.199679 8 1 0 -1.804629 -0.000036 1.279108 9 1 0 1.802747 0.001623 -1.280202 10 1 0 0.821920 1.278342 1.317895 11 1 0 1.298991 2.126798 -0.197948 12 1 0 -0.822087 -1.279457 -1.317046 13 1 0 -1.301928 2.124721 0.198406 14 1 0 -0.822531 1.277736 -1.317652 15 1 0 0.823771 -1.278310 1.317257 16 1 0 1.301867 -2.125367 -0.198952 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901257 4.0357724 2.4722900 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 231.7750771920 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-ts-QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000016 -0.000072 -0.003229 Ang= -0.37 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619321863 A.U. after 10 cycles NFock= 10 Conv=0.53D-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 -0.000058759 0.000058622 0.000168934 2 6 -0.000154304 0.000000880 -0.000056302 3 6 0.000055230 0.000058348 -0.000226681 4 6 0.000169093 -0.000080113 -0.000196687 5 6 -0.000029864 0.000169575 -0.000006380 6 6 -0.000028391 -0.000102013 0.000189585 7 1 -0.000005305 -0.000038888 0.000035690 8 1 -0.000003299 0.000027635 0.000047217 9 1 0.000022867 0.000007788 0.000060157 10 1 -0.000004713 0.000002686 0.000021663 11 1 -0.000002677 -0.000004088 0.000052816 12 1 -0.000003039 -0.000006731 -0.000046729 13 1 0.000038729 -0.000059101 -0.000008476 14 1 -0.000020584 -0.000011765 0.000008563 15 1 0.000029749 -0.000000364 -0.000002898 16 1 -0.000004732 -0.000022471 -0.000040474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226681 RMS 0.000078411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000308323 RMS 0.000065710 Search for a saddle point. Step number 32 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 25 26 27 28 29 30 31 32 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 0 0 0 0 0 0 0 Eigenvalues --- -0.15379 0.00423 0.00875 0.01540 0.01656 Eigenvalues --- 0.01838 0.02154 0.02222 0.02656 0.03099 Eigenvalues --- 0.03280 0.03569 0.05057 0.05479 0.07391 Eigenvalues --- 0.08485 0.08615 0.09190 0.10711 0.11950 Eigenvalues --- 0.12447 0.12717 0.14585 0.15021 0.15332 Eigenvalues --- 0.15763 0.19351 0.27115 0.34429 0.34439 Eigenvalues --- 0.34442 0.34442 0.34448 0.34450 0.34468 Eigenvalues --- 0.34596 0.34600 0.34679 0.37399 0.39720 Eigenvalues --- 0.41770 0.464311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 A16 A25 A1 D42 1 0.23778 0.23535 -0.21021 0.20979 0.20809 A10 D36 D37 D20 D3 1 -0.20766 0.19584 0.17867 0.17783 0.17769 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02953 0.15030 0.00013 -0.15379 2 R2 -0.65788 -0.02227 0.00001 0.00423 3 R3 0.00178 0.00581 -0.00006 0.00875 4 R4 0.00131 0.00433 -0.00002 0.01540 5 R5 -0.02956 -0.15744 0.00000 0.01656 6 R6 0.00000 -0.00199 -0.00003 0.01838 7 R7 0.65789 -0.13970 -0.00001 0.02154 8 R8 -0.00178 0.00188 -0.00004 0.02222 9 R9 -0.00131 -0.00867 0.00004 0.02656 10 R10 -0.02955 0.14653 0.00001 0.03099 11 R11 -0.00131 0.00441 0.00006 0.03280 12 R12 -0.00178 0.00296 0.00004 0.03569 13 R13 0.02958 -0.15927 -0.00001 0.05057 14 R14 0.00000 -0.00017 -0.00003 0.05479 15 R15 0.00131 -0.00788 0.00002 0.07391 16 R16 0.00178 -0.00092 0.00000 0.08485 17 A1 0.07367 0.20979 0.00003 0.08615 18 A2 -0.00136 -0.09825 0.00004 0.09190 19 A3 -0.01411 -0.03062 -0.00008 0.10711 20 A4 -0.01427 0.00060 -0.00001 0.11950 21 A5 0.00672 0.02958 0.00001 0.12447 22 A6 -0.01688 -0.01727 -0.00006 0.12717 23 A7 0.00002 -0.01500 -0.00008 0.14585 24 A8 0.01047 0.00924 0.00001 0.15021 25 A9 -0.01049 0.01307 0.00001 0.15332 26 A10 -0.07366 -0.20766 -0.00007 0.15763 27 A11 0.00137 0.10580 0.00017 0.19351 28 A12 0.01407 0.01730 -0.00008 0.27115 29 A13 0.01427 0.05075 0.00000 0.34429 30 A14 -0.00669 -0.09429 0.00000 0.34439 31 A15 0.01688 0.03036 0.00001 0.34442 32 A16 -0.07365 0.23535 0.00000 0.34442 33 A17 -0.00676 0.01971 -0.00002 0.34448 34 A18 0.01431 -0.00026 -0.00001 0.34450 35 A19 0.01409 -0.04278 -0.00001 0.34468 36 A20 0.00137 -0.10070 0.00001 0.34596 37 A21 0.01689 -0.01268 0.00000 0.34600 38 A22 -0.00002 -0.00902 0.00000 0.34679 39 A23 -0.01052 -0.00450 0.00003 0.37399 40 A24 0.01054 0.00430 0.00011 0.39720 41 A25 0.07366 -0.21021 -0.00043 0.41770 42 A26 0.00672 -0.07657 -0.00030 0.46431 43 A27 -0.01434 0.01094 0.000001000.00000 44 A28 -0.01405 0.02519 0.000001000.00000 45 A29 -0.00133 0.11200 0.000001000.00000 46 A30 -0.01689 0.03376 0.000001000.00000 47 D1 0.06134 0.10982 0.000001000.00000 48 D2 0.06342 0.08402 0.000001000.00000 49 D3 0.05651 0.17769 0.000001000.00000 50 D4 0.05859 0.15189 0.000001000.00000 51 D5 -0.00823 -0.09540 0.000001000.00000 52 D6 -0.00615 -0.12120 0.000001000.00000 53 D7 0.00000 0.08686 0.000001000.00000 54 D8 0.03743 -0.03973 0.000001000.00000 55 D9 0.08878 0.02558 0.000001000.00000 56 D10 -0.08878 0.00886 0.000001000.00000 57 D11 -0.05134 -0.11773 0.000001000.00000 58 D12 0.00000 -0.05242 0.000001000.00000 59 D13 -0.03741 -0.01502 0.000001000.00000 60 D14 0.00002 -0.14161 0.000001000.00000 61 D15 0.05137 -0.07630 0.000001000.00000 62 D16 0.06135 0.14401 0.000001000.00000 63 D17 0.05653 0.15280 0.000001000.00000 64 D18 -0.00823 -0.13832 0.000001000.00000 65 D19 0.06342 0.16905 0.000001000.00000 66 D20 0.05859 0.17783 0.000001000.00000 67 D21 -0.00616 -0.11328 0.000001000.00000 68 D22 0.00004 0.12552 0.000001000.00000 69 D23 0.03745 0.00991 0.000001000.00000 70 D24 0.08881 0.02183 0.000001000.00000 71 D25 -0.08878 0.03793 0.000001000.00000 72 D26 -0.05137 -0.07768 0.000001000.00000 73 D27 -0.00001 -0.06576 0.000001000.00000 74 D28 -0.03741 -0.00268 0.000001000.00000 75 D29 0.00000 -0.11829 0.000001000.00000 76 D30 0.05136 -0.10637 0.000001000.00000 77 D31 -0.06133 0.09596 0.000001000.00000 78 D32 -0.06344 0.12391 0.000001000.00000 79 D33 0.00821 -0.12200 0.000001000.00000 80 D34 0.00611 -0.09405 0.000001000.00000 81 D35 -0.05653 0.16789 0.000001000.00000 82 D36 -0.05864 0.19584 0.000001000.00000 83 D37 -0.06134 0.17867 0.000001000.00000 84 D38 0.00821 -0.08696 0.000001000.00000 85 D39 -0.05656 0.23778 0.000001000.00000 86 D40 -0.06343 0.14898 0.000001000.00000 87 D41 0.00612 -0.11665 0.000001000.00000 88 D42 -0.05864 0.20809 0.000001000.00000 RFO step: Lambda0=1.157198242D-07 Lambda=-1.88160421D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00080968 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62525 0.00014 0.00000 0.00021 0.00021 2.62546 R2 5.94586 0.00009 0.00000 0.00118 0.00118 5.94704 R3 2.03337 0.00001 0.00000 -0.00001 -0.00001 2.03336 R4 2.03000 0.00000 0.00000 0.00003 0.00003 2.03003 R5 2.62482 0.00019 0.00000 0.00103 0.00103 2.62585 R6 2.03299 0.00002 0.00000 0.00010 0.00010 2.03309 R7 5.94589 0.00007 0.00000 0.00100 0.00100 5.94689 R8 2.03340 -0.00001 0.00000 -0.00004 -0.00004 2.03335 R9 2.02996 0.00001 0.00000 0.00008 0.00008 2.03004 R10 2.62603 -0.00031 0.00000 -0.00120 -0.00120 2.62483 R11 2.03004 0.00000 0.00000 -0.00001 -0.00001 2.03003 R12 2.03339 -0.00002 0.00000 -0.00007 -0.00007 2.03331 R13 2.62563 -0.00029 0.00000 -0.00041 -0.00041 2.62522 R14 2.03305 0.00000 0.00000 0.00003 0.00003 2.03309 R15 2.03001 0.00000 0.00000 0.00004 0.00004 2.03005 R16 2.03340 -0.00003 0.00000 -0.00009 -0.00009 2.03331 A1 1.00745 0.00012 0.00000 0.00014 0.00014 1.00759 A2 2.07638 -0.00005 0.00000 0.00074 0.00074 2.07711 A3 2.07522 -0.00002 0.00000 -0.00037 -0.00037 2.07484 A4 2.45407 -0.00003 0.00000 -0.00045 -0.00045 2.45362 A5 1.69530 -0.00002 0.00000 -0.00009 -0.00009 1.69521 A6 1.98645 0.00003 0.00000 -0.00007 -0.00007 1.98638 A7 2.10332 0.00002 0.00000 0.00001 0.00001 2.10334 A8 2.06311 -0.00006 0.00000 -0.00047 -0.00047 2.06264 A9 2.06261 0.00004 0.00000 0.00014 0.00014 2.06275 A10 1.00768 -0.00003 0.00000 0.00021 0.00021 1.00790 A11 2.07635 0.00006 0.00000 0.00124 0.00124 2.07760 A12 2.07534 -0.00005 0.00000 -0.00056 -0.00056 2.07478 A13 2.45454 0.00002 0.00000 -0.00013 -0.00013 2.45441 A14 1.69435 -0.00001 0.00000 -0.00040 -0.00040 1.69395 A15 1.98665 -0.00001 0.00000 -0.00034 -0.00034 1.98631 A16 1.00735 0.00017 0.00000 0.00057 0.00057 1.00792 A17 1.69500 -0.00004 0.00000 -0.00008 -0.00008 1.69492 A18 2.45444 -0.00005 0.00000 -0.00082 -0.00082 2.45362 A19 2.07462 0.00001 0.00000 0.00045 0.00045 2.07507 A20 2.07708 -0.00011 0.00000 -0.00034 -0.00034 2.07675 A21 1.98628 0.00006 0.00000 0.00029 0.00029 1.98656 A22 2.10321 -0.00007 0.00000 0.00006 0.00006 2.10327 A23 2.06287 0.00000 0.00000 -0.00027 -0.00027 2.06260 A24 2.06242 0.00008 0.00000 0.00031 0.00031 2.06273 A25 1.00759 0.00001 0.00000 0.00061 0.00061 1.00820 A26 1.69430 -0.00004 0.00000 -0.00045 -0.00045 1.69385 A27 2.45425 0.00003 0.00000 0.00027 0.00027 2.45452 A28 2.07496 -0.00002 0.00000 -0.00003 -0.00003 2.07493 A29 2.07728 0.00000 0.00000 -0.00024 -0.00024 2.07704 A30 1.98643 0.00001 0.00000 0.00008 0.00008 1.98651 D1 0.76335 0.00005 0.00000 0.00009 0.00009 0.76344 D2 -2.02449 0.00004 0.00000 0.00105 0.00105 -2.02344 D3 3.10274 0.00006 0.00000 -0.00068 -0.00068 3.10207 D4 0.31491 0.00004 0.00000 0.00028 0.00028 0.31519 D5 -0.62553 -0.00001 0.00000 -0.00016 -0.00016 -0.62569 D6 2.86982 -0.00003 0.00000 0.00080 0.00080 2.87062 D7 -3.14067 0.00002 0.00000 -0.00079 -0.00079 -3.14146 D8 1.05121 0.00003 0.00000 -0.00092 -0.00092 1.05030 D9 -1.43445 0.00002 0.00000 -0.00061 -0.00061 -1.43506 D10 1.43784 -0.00004 0.00000 -0.00237 -0.00237 1.43547 D11 -0.65346 -0.00004 0.00000 -0.00250 -0.00250 -0.65596 D12 -3.13912 -0.00005 0.00000 -0.00219 -0.00219 -3.14132 D13 -1.04969 -0.00001 0.00000 -0.00121 -0.00121 -1.05090 D14 -3.14099 -0.00001 0.00000 -0.00134 -0.00134 3.14086 D15 0.65653 -0.00002 0.00000 -0.00103 -0.00103 0.65550 D16 -0.76282 0.00000 0.00000 -0.00033 -0.00033 -0.76315 D17 -3.10283 0.00000 0.00000 0.00021 0.00021 -3.10261 D18 0.62483 0.00001 0.00000 -0.00031 -0.00031 0.62452 D19 2.02511 0.00000 0.00000 -0.00141 -0.00141 2.02370 D20 -0.31490 0.00000 0.00000 -0.00087 -0.00087 -0.31576 D21 -2.87042 0.00000 0.00000 -0.00139 -0.00139 -2.87181 D22 -3.14111 -0.00003 0.00000 0.00032 0.00032 -3.14079 D23 -1.05062 -0.00003 0.00000 0.00080 0.00080 -1.04983 D24 1.43653 -0.00006 0.00000 -0.00017 -0.00017 1.43636 D25 -1.43644 0.00002 0.00000 0.00268 0.00268 -1.43377 D26 0.65405 0.00003 0.00000 0.00315 0.00315 0.65720 D27 3.14120 -0.00001 0.00000 0.00219 0.00219 -3.13980 D28 1.05037 0.00001 0.00000 0.00078 0.00078 1.05115 D29 3.14086 0.00001 0.00000 0.00126 0.00126 -3.14107 D30 -0.65517 -0.00002 0.00000 0.00030 0.00030 -0.65488 D31 0.76358 0.00001 0.00000 -0.00069 -0.00069 0.76289 D32 -2.02250 0.00000 0.00000 -0.00109 -0.00109 -2.02359 D33 -0.62527 -0.00004 0.00000 -0.00063 -0.00063 -0.62590 D34 2.87184 -0.00005 0.00000 -0.00102 -0.00102 2.87081 D35 3.10316 0.00002 0.00000 -0.00146 -0.00146 3.10170 D36 0.31708 0.00001 0.00000 -0.00186 -0.00186 0.31522 D37 -0.76306 0.00005 0.00000 0.00048 0.00048 -0.76257 D38 0.62475 0.00003 0.00000 0.00030 0.00030 0.62505 D39 -3.10238 0.00000 0.00000 -0.00002 -0.00002 -3.10241 D40 2.02311 0.00004 0.00000 0.00076 0.00076 2.02388 D41 -2.87227 0.00002 0.00000 0.00058 0.00058 -2.87169 D42 -0.31621 0.00000 0.00000 0.00026 0.00026 -0.31596 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.002886 0.001800 NO RMS Displacement 0.000810 0.001200 YES Predicted change in Energy=-8.828945D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513711 -0.089706 0.421007 2 6 0 -1.109277 0.495522 -0.772385 3 6 0 -0.141265 -0.111340 -1.563268 4 6 0 0.141551 0.110634 1.563085 5 6 0 1.109648 -0.495170 0.772443 6 6 0 1.513256 0.090309 -0.420961 7 1 0 -2.238085 0.419239 1.032599 8 1 0 -1.292823 1.546557 -0.910670 9 1 0 1.293854 -1.546091 0.910700 10 1 0 1.570137 1.161414 -0.480299 11 1 0 2.238241 -0.417867 -1.032421 12 1 0 -1.572207 -1.160736 0.479978 13 1 0 0.180431 0.380547 -2.464569 14 1 0 -0.116986 -1.183702 -1.622161 15 1 0 0.116813 1.182921 1.623059 16 1 0 -0.179577 -0.382532 2.463864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389333 0.000000 3 C 2.412763 1.389542 0.000000 4 C 2.020983 2.677150 3.146958 0.000000 5 C 2.677671 2.879512 2.677247 1.389002 0.000000 6 C 3.147038 2.676822 2.020635 2.412142 1.389208 7 H 1.076006 2.130257 3.378861 2.457503 3.480106 8 H 2.121206 1.075866 2.121461 3.199808 3.573987 9 H 3.200512 3.574353 3.199780 2.120883 1.075863 10 H 3.447866 2.776326 2.391991 2.705627 2.127365 11 H 4.036991 3.479623 2.457195 3.378177 2.130078 12 H 1.074245 2.127418 2.706230 2.393004 2.778643 13 H 3.379024 2.130739 1.076004 4.036875 3.479737 14 H 2.705957 2.127570 1.074253 3.447890 2.777199 15 H 2.392304 2.777403 3.448825 1.074248 2.127265 16 H 2.457423 3.479746 4.036435 1.075982 2.129716 6 7 8 9 10 6 C 0.000000 7 H 4.036532 0.000000 8 H 3.199149 2.437347 0.000000 9 H 2.121146 4.043758 4.424111 0.000000 10 H 1.074254 4.164402 2.920633 3.056434 0.000000 11 H 1.075979 5.000256 4.042549 2.437309 1.801480 12 H 3.449186 1.801418 3.056369 2.923752 4.023535 13 H 2.457029 4.252164 2.438167 4.042782 2.545263 14 H 2.392421 3.757158 3.056654 2.921846 3.106414 15 H 2.705896 2.545073 2.922172 3.056205 2.556703 16 H 3.378088 2.632264 4.043288 2.436634 3.756775 11 12 13 14 15 11 H 0.000000 12 H 4.166380 0.000000 13 H 2.631178 3.757346 0.000000 14 H 2.545859 2.556792 1.801384 0.000000 15 H 3.756934 3.106791 4.166120 4.023310 0.000000 16 H 4.251012 2.545746 5.000134 4.164300 1.801511 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 -0.978246 -1.205800 -0.256466 2 6 0 -1.412620 0.000934 0.277720 3 6 0 -0.976370 1.206962 -0.257078 4 6 0 0.976593 -1.206682 0.256346 5 6 0 1.412881 -0.000813 -0.277375 6 6 0 0.977790 1.205460 0.256946 7 1 0 -1.302167 -2.125019 0.199496 8 1 0 -1.804007 0.001389 1.279869 9 1 0 1.804771 -0.000871 -1.279325 10 1 0 0.822868 1.277401 1.317534 11 1 0 1.302162 2.124911 -0.198162 12 1 0 -0.824852 -1.278357 -1.317225 13 1 0 -1.299049 2.127144 0.197815 14 1 0 -0.821841 1.278433 -1.317753 15 1 0 0.822310 -1.279301 1.316974 16 1 0 1.299639 -2.126100 -0.199776 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904108 4.0326060 2.4710730 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 231.7444614303 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-ts-QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000016 0.000557 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322071 A.U. after 10 cycles NFock= 10 Conv=0.20D-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 0.000030608 0.000006642 -0.000140797 2 6 0.000121816 -0.000094279 -0.000033865 3 6 -0.000043145 0.000024677 0.000216498 4 6 -0.000113475 0.000092348 0.000188050 5 6 -0.000046150 -0.000156228 -0.000123407 6 6 0.000003920 0.000072423 -0.000150609 7 1 0.000013261 0.000009898 -0.000016848 8 1 0.000006302 -0.000009413 -0.000017059 9 1 0.000026392 0.000005561 -0.000003580 10 1 0.000029642 -0.000011592 0.000032033 11 1 0.000017100 0.000003828 -0.000004944 12 1 0.000058463 -0.000001770 0.000011752 13 1 -0.000056917 0.000037215 0.000023020 14 1 -0.000032551 0.000003215 0.000008254 15 1 0.000000783 -0.000010052 -0.000014655 16 1 -0.000016050 0.000027527 0.000026156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216498 RMS 0.000070335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262706 RMS 0.000052346 Search for a saddle point. Step number 33 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 25 26 27 28 29 30 31 32 33 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 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16151 -0.00261 0.00643 0.01533 0.01682 Eigenvalues --- 0.01782 0.02135 0.02230 0.02767 0.03114 Eigenvalues --- 0.03406 0.03582 0.05057 0.05660 0.07442 Eigenvalues --- 0.08481 0.08592 0.09206 0.10711 0.11951 Eigenvalues --- 0.12472 0.12690 0.14983 0.15073 0.15444 Eigenvalues --- 0.16005 0.19782 0.27141 0.34431 0.34439 Eigenvalues --- 0.34442 0.34443 0.34450 0.34452 0.34468 Eigenvalues --- 0.34598 0.34602 0.34685 0.37412 0.39900 Eigenvalues --- 0.44243 0.474751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 A16 A25 A10 A1 1 0.23797 0.23682 -0.21222 -0.21138 0.20874 D42 D36 D3 D20 D35 1 0.20740 0.20729 0.18621 0.18155 0.17863 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02956 0.15435 -0.00006 -0.16151 2 R2 -0.65788 -0.02561 0.00002 -0.00261 3 R3 0.00178 0.00634 -0.00002 0.00643 4 R4 0.00131 0.00426 0.00000 0.01533 5 R5 -0.02957 -0.15139 -0.00003 0.01682 6 R6 0.00000 -0.00205 0.00001 0.01782 7 R7 0.65787 -0.14580 0.00000 0.02135 8 R8 -0.00178 0.00249 0.00000 0.02230 9 R9 -0.00131 -0.00892 -0.00003 0.02767 10 R10 -0.02953 0.14115 -0.00001 0.03114 11 R11 -0.00131 0.00470 0.00003 0.03406 12 R12 -0.00178 0.00268 -0.00002 0.03582 13 R13 0.02954 -0.16373 0.00001 0.05057 14 R14 0.00000 -0.00035 0.00009 0.05660 15 R15 0.00131 -0.00787 -0.00003 0.07442 16 R16 0.00178 -0.00136 0.00000 0.08481 17 A1 0.07371 0.20874 0.00000 0.08592 18 A2 -0.00132 -0.10212 -0.00002 0.09206 19 A3 -0.01412 -0.03053 0.00001 0.10711 20 A4 -0.01433 0.00729 0.00001 0.11951 21 A5 0.00673 0.02756 -0.00003 0.12472 22 A6 -0.01689 -0.01655 0.00005 0.12690 23 A7 0.00000 -0.01183 -0.00005 0.14983 24 A8 0.01051 0.00798 0.00006 0.15073 25 A9 -0.01051 0.01294 0.00006 0.15444 26 A10 -0.07371 -0.21138 0.00008 0.16005 27 A11 0.00135 0.10162 -0.00007 0.19782 28 A12 0.01405 0.01712 0.00001 0.27141 29 A13 0.01436 0.04858 -0.00001 0.34431 30 A14 -0.00670 -0.08501 0.00000 0.34439 31 A15 0.01689 0.03000 -0.00001 0.34442 32 A16 -0.07370 0.23682 0.00001 0.34443 33 A17 -0.00671 0.01466 0.00000 0.34450 34 A18 0.01432 0.00911 0.00001 0.34452 35 A19 0.01412 -0.04641 0.00000 0.34468 36 A20 0.00130 -0.10179 0.00000 0.34598 37 A21 0.01690 -0.01252 0.00001 0.34602 38 A22 0.00000 -0.01373 0.00001 0.34685 39 A23 -0.01053 -0.00272 -0.00002 0.37412 40 A24 0.01053 0.00684 -0.00005 0.39900 41 A25 0.07369 -0.21222 -0.00039 0.44243 42 A26 0.00669 -0.07088 0.00021 0.47475 43 A27 -0.01432 0.00870 0.000001000.00000 44 A28 -0.01407 0.02238 0.000001000.00000 45 A29 -0.00135 0.11325 0.000001000.00000 46 A30 -0.01689 0.03281 0.000001000.00000 47 D1 0.06132 0.10891 0.000001000.00000 48 D2 0.06341 0.07764 0.000001000.00000 49 D3 0.05654 0.18621 0.000001000.00000 50 D4 0.05864 0.15494 0.000001000.00000 51 D5 -0.00823 -0.09261 0.000001000.00000 52 D6 -0.00614 -0.12388 0.000001000.00000 53 D7 -0.00004 0.08463 0.000001000.00000 54 D8 0.03741 -0.03526 0.000001000.00000 55 D9 0.08878 0.02405 0.000001000.00000 56 D10 -0.08879 0.01759 0.000001000.00000 57 D11 -0.05135 -0.10229 0.000001000.00000 58 D12 0.00002 -0.04299 0.000001000.00000 59 D13 -0.03744 -0.01551 0.000001000.00000 60 D14 0.00001 -0.13539 0.000001000.00000 61 D15 0.05138 -0.07609 0.000001000.00000 62 D16 0.06131 0.14033 0.000001000.00000 63 D17 0.05659 0.15126 0.000001000.00000 64 D18 -0.00822 -0.13152 0.000001000.00000 65 D19 0.06339 0.17062 0.000001000.00000 66 D20 0.05867 0.18155 0.000001000.00000 67 D21 -0.00614 -0.10123 0.000001000.00000 68 D22 0.00001 0.11507 0.000001000.00000 69 D23 0.03742 -0.00187 0.000001000.00000 70 D24 0.08878 0.01625 0.000001000.00000 71 D25 -0.08879 0.01769 0.000001000.00000 72 D26 -0.05138 -0.09925 0.000001000.00000 73 D27 -0.00002 -0.08114 0.000001000.00000 74 D28 -0.03742 -0.00760 0.000001000.00000 75 D29 -0.00001 -0.12454 0.000001000.00000 76 D30 0.05134 -0.10643 0.000001000.00000 77 D31 -0.06131 0.09483 0.000001000.00000 78 D32 -0.06341 0.12350 0.000001000.00000 79 D33 0.00824 -0.12002 0.000001000.00000 80 D34 0.00614 -0.09136 0.000001000.00000 81 D35 -0.05653 0.17863 0.000001000.00000 82 D36 -0.05863 0.20729 0.000001000.00000 83 D37 -0.06130 0.17551 0.000001000.00000 84 D38 0.00823 -0.08159 0.000001000.00000 85 D39 -0.05656 0.23797 0.000001000.00000 86 D40 -0.06339 0.14494 0.000001000.00000 87 D41 0.00615 -0.11215 0.000001000.00000 88 D42 -0.05865 0.20740 0.000001000.00000 RFO step: Lambda0=2.444234785D-08 Lambda=-2.60690414D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07815417 RMS(Int)= 0.00519639 Iteration 2 RMS(Cart)= 0.00471693 RMS(Int)= 0.00098402 Iteration 3 RMS(Cart)= 0.00002402 RMS(Int)= 0.00098371 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00098371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62546 -0.00014 0.00000 -0.01986 -0.02044 2.60501 R2 5.94704 -0.00007 0.00000 -0.00145 -0.00218 5.94486 R3 2.03336 -0.00001 0.00000 -0.00369 -0.00369 2.02966 R4 2.03003 0.00000 0.00000 0.00091 0.00091 2.03094 R5 2.62585 -0.00025 0.00000 -0.04967 -0.04870 2.57715 R6 2.03309 -0.00001 0.00000 0.00039 0.00039 2.03348 R7 5.94689 -0.00006 0.00000 0.01609 0.01653 5.96342 R8 2.03335 -0.00002 0.00000 -0.00662 -0.00662 2.02673 R9 2.03004 0.00000 0.00000 0.00153 0.00153 2.03157 R10 2.62483 0.00026 0.00000 0.03290 0.03377 2.65861 R11 2.03003 -0.00001 0.00000 -0.00256 -0.00256 2.02748 R12 2.03331 0.00001 0.00000 0.00285 0.00285 2.03616 R13 2.62522 0.00017 0.00000 0.00446 0.00387 2.62910 R14 2.03309 0.00000 0.00000 0.00069 0.00069 2.03378 R15 2.03005 -0.00001 0.00000 -0.00159 -0.00159 2.02846 R16 2.03331 0.00001 0.00000 0.00088 0.00088 2.03419 A1 1.00759 -0.00003 0.00000 -0.00574 -0.00719 1.00040 A2 2.07711 0.00002 0.00000 0.04480 0.04726 2.12437 A3 2.07484 -0.00001 0.00000 -0.00844 -0.00907 2.06577 A4 2.45362 0.00002 0.00000 -0.05158 -0.05160 2.40202 A5 1.69521 -0.00003 0.00000 0.01077 0.01069 1.70590 A6 1.98638 0.00001 0.00000 -0.00271 -0.00551 1.98087 A7 2.10334 -0.00006 0.00000 -0.06100 -0.06169 2.04164 A8 2.06264 0.00004 0.00000 0.02713 0.02711 2.08975 A9 2.06275 0.00001 0.00000 0.02572 0.02602 2.08877 A10 1.00790 0.00004 0.00000 0.00333 0.00289 1.01078 A11 2.07760 -0.00004 0.00000 0.04825 0.04638 2.12398 A12 2.07478 0.00000 0.00000 -0.02730 -0.02835 2.04642 A13 2.45441 -0.00001 0.00000 0.04476 0.04390 2.49832 A14 1.69395 -0.00001 0.00000 -0.08440 -0.08489 1.60906 A15 1.98631 0.00003 0.00000 0.00765 0.00827 1.99458 A16 1.00792 -0.00009 0.00000 -0.00836 -0.00599 1.00193 A17 1.69492 0.00002 0.00000 0.05051 0.04942 1.74434 A18 2.45362 0.00002 0.00000 -0.05986 -0.06017 2.39345 A19 2.07507 -0.00002 0.00000 0.03381 0.03381 2.10888 A20 2.07675 0.00007 0.00000 -0.01872 -0.02140 2.05535 A21 1.98656 -0.00002 0.00000 0.00031 0.00142 1.98798 A22 2.10327 0.00004 0.00000 0.04536 0.04475 2.14802 A23 2.06260 0.00001 0.00000 -0.00419 -0.00650 2.05610 A24 2.06273 -0.00003 0.00000 -0.00718 -0.00979 2.05293 A25 1.00820 -0.00002 0.00000 0.00462 0.00416 1.01235 A26 1.69385 0.00004 0.00000 -0.05495 -0.05376 1.64008 A27 2.45452 -0.00001 0.00000 0.04427 0.04401 2.49853 A28 2.07493 -0.00001 0.00000 0.01371 0.01339 2.08832 A29 2.07704 0.00001 0.00000 -0.01118 -0.01067 2.06637 A30 1.98651 -0.00001 0.00000 0.00922 0.00912 1.99563 D1 0.76344 -0.00003 0.00000 0.07529 0.07564 0.83907 D2 -2.02344 -0.00002 0.00000 0.09520 0.09578 -1.92766 D3 3.10207 -0.00002 0.00000 -0.00253 -0.00377 3.09829 D4 0.31519 -0.00001 0.00000 0.01738 0.01637 0.33156 D5 -0.62569 0.00003 0.00000 0.05822 0.05916 -0.56653 D6 2.87062 0.00003 0.00000 0.07813 0.07930 2.94992 D7 -3.14146 -0.00001 0.00000 -0.02403 -0.02422 3.11750 D8 1.05030 0.00002 0.00000 -0.07555 -0.07568 0.97462 D9 -1.43506 -0.00001 0.00000 -0.05796 -0.05837 -1.49344 D10 1.43547 0.00000 0.00000 -0.11545 -0.11425 1.32122 D11 -0.65596 0.00003 0.00000 -0.16696 -0.16571 -0.82166 D12 -3.14132 0.00000 0.00000 -0.14937 -0.14840 2.99347 D13 -1.05090 0.00000 0.00000 -0.04001 -0.04066 -1.09156 D14 3.14086 0.00003 0.00000 -0.09152 -0.09212 3.04874 D15 0.65550 0.00000 0.00000 -0.07393 -0.07481 0.58069 D16 -0.76315 0.00000 0.00000 -0.01968 -0.01863 -0.78178 D17 -3.10261 -0.00001 0.00000 -0.05718 -0.05778 3.12279 D18 0.62452 0.00001 0.00000 -0.11215 -0.11111 0.51341 D19 2.02370 0.00000 0.00000 -0.03931 -0.03853 1.98517 D20 -0.31576 -0.00001 0.00000 -0.07681 -0.07768 -0.39344 D21 -2.87181 0.00001 0.00000 -0.13178 -0.13101 -3.00282 D22 -3.14079 0.00001 0.00000 0.15625 0.15656 -2.98423 D23 -1.04983 -0.00001 0.00000 0.16560 0.16634 -0.88349 D24 1.43636 0.00001 0.00000 0.16837 0.16762 1.60399 D25 -1.43377 -0.00001 0.00000 0.21840 0.21915 -1.21462 D26 0.65720 -0.00003 0.00000 0.22775 0.22892 0.88612 D27 -3.13980 -0.00001 0.00000 0.23052 0.23020 -2.90959 D28 1.05115 0.00002 0.00000 0.13441 0.13385 1.18501 D29 -3.14107 0.00000 0.00000 0.14376 0.14363 -2.99744 D30 -0.65488 0.00002 0.00000 0.14653 0.14491 -0.50997 D31 0.76289 0.00003 0.00000 0.02618 0.02597 0.78886 D32 -2.02359 -0.00001 0.00000 -0.07870 -0.07945 -2.10304 D33 -0.62590 0.00005 0.00000 -0.01186 -0.01263 -0.63853 D34 2.87081 0.00001 0.00000 -0.11673 -0.11806 2.75276 D35 3.10170 0.00002 0.00000 -0.04019 -0.03897 3.06273 D36 0.31522 -0.00002 0.00000 -0.14507 -0.14439 0.17083 D37 -0.76257 -0.00006 0.00000 0.02622 0.02515 -0.73742 D38 0.62505 -0.00002 0.00000 -0.05572 -0.05649 0.56855 D39 -3.10241 -0.00004 0.00000 -0.03115 -0.03137 -3.13377 D40 2.02388 -0.00001 0.00000 0.13170 0.13102 2.15490 D41 -2.87169 0.00003 0.00000 0.04976 0.04938 -2.82231 D42 -0.31596 0.00001 0.00000 0.07432 0.07450 -0.24145 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.252626 0.001800 NO RMS Displacement 0.079064 0.001200 NO Predicted change in Energy=-7.574279D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509661 -0.059059 0.375557 2 6 0 -1.085769 0.546184 -0.788186 3 6 0 -0.196030 -0.145149 -1.556488 4 6 0 0.113159 0.078223 1.576083 5 6 0 1.113860 -0.469809 0.752947 6 6 0 1.523741 0.119583 -0.438780 7 1 0 -2.178677 0.432993 1.056650 8 1 0 -1.162853 1.614368 -0.892920 9 1 0 1.410678 -1.488357 0.933862 10 1 0 1.512311 1.188712 -0.533910 11 1 0 2.291503 -0.368832 -1.013869 12 1 0 -1.591989 -1.130486 0.393062 13 1 0 0.170408 0.246863 -2.485092 14 1 0 -0.241345 -1.218525 -1.516911 15 1 0 0.020535 1.140351 1.696114 16 1 0 -0.189870 -0.487062 2.441881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378514 0.000000 3 C 2.337913 1.363768 0.000000 4 C 2.023278 2.691874 3.155707 0.000000 5 C 2.682164 2.871533 2.674828 1.406874 0.000000 6 C 3.145884 2.667136 2.068083 2.459903 1.391257 7 H 1.074050 2.147250 3.330709 2.376591 3.427548 8 H 2.128302 1.076071 2.114467 3.175519 3.498013 9 H 3.298936 3.651993 3.253853 2.133114 1.076230 10 H 3.393579 2.688404 2.396514 2.764576 2.136693 11 H 4.058980 3.506302 2.555834 3.413633 2.125718 12 H 1.074729 2.112541 2.592361 2.401676 2.808493 13 H 3.331596 2.132384 1.072500 4.065078 3.447987 14 H 2.556252 2.087652 1.075061 3.372512 2.747619 15 H 2.350310 2.783648 3.504116 1.072895 2.162762 16 H 2.488921 3.507644 4.012966 1.077488 2.133661 6 7 8 9 10 6 C 0.000000 7 H 4.005300 0.000000 8 H 3.107799 2.495670 0.000000 9 H 2.117168 4.073099 4.425731 0.000000 10 H 1.073414 4.089545 2.732503 3.054731 0.000000 11 H 1.076446 4.991240 3.985008 2.413057 1.806501 12 H 3.458672 1.796947 3.061394 3.071897 3.984299 13 H 2.456645 4.254031 2.486497 4.029703 2.548508 14 H 2.463418 3.619942 3.043654 2.967874 3.136302 15 H 2.803456 2.397040 2.885862 3.069793 2.683420 16 H 3.406272 2.592435 4.060000 2.416292 3.815884 11 12 13 14 15 11 H 0.000000 12 H 4.200129 0.000000 13 H 2.653794 3.645121 0.000000 14 H 2.718519 2.340937 1.803962 0.000000 15 H 3.844338 3.074880 4.278232 3.994547 0.000000 16 H 4.255984 2.564682 4.994348 4.026130 1.802474 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 -0.941133 -1.215273 -0.234778 2 6 0 -1.400431 -0.041243 0.322899 3 6 0 -1.054175 1.118852 -0.304914 4 6 0 1.030927 -1.191662 0.216971 5 6 0 1.409020 0.077088 -0.259069 6 6 0 0.924431 1.265158 0.278762 7 1 0 -1.135186 -2.169485 0.218440 8 1 0 -1.690820 -0.020268 1.358835 9 1 0 1.909811 0.127622 -1.210344 10 1 0 0.691194 1.318182 1.325187 11 1 0 1.258967 2.194639 -0.148890 12 1 0 -0.827666 -1.263164 -1.302426 13 1 0 -1.384308 2.074061 0.054035 14 1 0 -0.898117 1.075802 -1.367716 15 1 0 0.863983 -1.358958 1.263510 16 1 0 1.400309 -2.055951 -0.309852 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6167523 4.0029477 2.4758190 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 231.8635617799 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-ts-QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999745 0.000660 -0.001396 -0.022507 Ang= 2.59 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724649. 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) = -231.614959373 A.U. after 14 cycles NFock= 14 Conv=0.36D-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 -0.002114607 -0.004115413 0.025240016 2 6 -0.005402991 0.008703662 0.001307862 3 6 0.010823565 -0.007480015 -0.016523770 4 6 0.002822231 -0.006169885 -0.015885332 5 6 0.004289121 0.008476694 0.005768950 6 6 -0.003302113 -0.003196828 0.013806678 7 1 -0.004667055 0.001510587 -0.004018557 8 1 -0.002660743 -0.001150716 -0.001141262 9 1 -0.003911882 -0.001086548 -0.001961641 10 1 0.000293657 -0.000302227 -0.000090311 11 1 -0.002389807 -0.000216756 -0.001801391 12 1 -0.001753598 0.000479492 -0.000872973 13 1 0.000250207 0.001931103 -0.001327819 14 1 0.003076283 0.000612563 -0.001947401 15 1 0.004100963 0.000744737 -0.000263525 16 1 0.000546771 0.001259551 -0.000289525 ------------------------------------------------------------------- Cartesian Forces: Max 0.025240016 RMS 0.006401525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021710320 RMS 0.004411534 Search for a saddle point. Step number 34 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 33 34 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 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15932 0.00471 0.00908 0.01547 0.01648 Eigenvalues --- 0.01807 0.02166 0.02251 0.02747 0.03150 Eigenvalues --- 0.03408 0.03601 0.05057 0.05804 0.07369 Eigenvalues --- 0.08021 0.08694 0.09259 0.10925 0.12006 Eigenvalues --- 0.12541 0.12764 0.14853 0.15129 0.15671 Eigenvalues --- 0.16061 0.19739 0.27119 0.34431 0.34439 Eigenvalues --- 0.34442 0.34445 0.34450 0.34452 0.34468 Eigenvalues --- 0.34598 0.34602 0.34696 0.37361 0.40007 Eigenvalues --- 0.45584 0.477961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 D39 A25 A1 A10 1 0.23334 0.22707 -0.20758 0.20501 -0.20450 D42 D3 D36 D19 D20 1 0.20429 0.19949 0.18885 0.18454 0.18421 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03029 0.14907 0.00655 -0.15932 2 R2 -0.65541 -0.01488 -0.00220 0.00471 3 R3 0.00179 0.00601 0.00489 0.00908 4 R4 0.00132 0.00426 0.00114 0.01547 5 R5 -0.03353 -0.15058 -0.00077 0.01648 6 R6 0.00001 -0.00206 0.00260 0.01807 7 R7 0.65687 -0.15442 0.00172 0.02166 8 R8 -0.00176 0.00197 0.00011 0.02251 9 R9 -0.00129 -0.00881 -0.00151 0.02747 10 R10 -0.02627 0.14325 0.00073 0.03150 11 R11 -0.00129 0.00449 -0.00023 0.03408 12 R12 -0.00176 0.00279 0.00166 0.03601 13 R13 0.02858 -0.16561 -0.00145 0.05057 14 R14 0.00001 -0.00032 -0.00521 0.05804 15 R15 0.00132 -0.00801 0.00186 0.07369 16 R16 0.00179 -0.00141 0.00271 0.08021 17 A1 0.07671 0.20501 -0.00269 0.08694 18 A2 0.00061 -0.08638 0.00146 0.09259 19 A3 -0.01160 -0.03078 0.00036 0.10925 20 A4 -0.02209 -0.01216 0.00056 0.12006 21 A5 0.01001 0.04092 0.00468 0.12541 22 A6 -0.01723 -0.01165 -0.00158 0.12764 23 A7 0.00070 -0.01598 -0.00374 0.14853 24 A8 0.00915 0.00586 -0.00483 0.15129 25 A9 -0.00994 0.01956 0.00149 0.15671 26 A10 -0.07565 -0.20450 -0.00436 0.16061 27 A11 0.00541 0.10215 0.00299 0.19739 28 A12 0.00793 0.00415 0.00311 0.27119 29 A13 0.02087 0.06284 0.00072 0.34431 30 A14 -0.00886 -0.09808 -0.00008 0.34439 31 A15 0.01641 0.02714 -0.00029 0.34442 32 A16 -0.07219 0.23334 0.00110 0.34445 33 A17 -0.00506 0.01246 0.00007 0.34450 34 A18 0.01263 0.01139 -0.00071 0.34452 35 A19 0.01722 -0.04490 0.00052 0.34468 36 A20 -0.00466 -0.09435 -0.00008 0.34598 37 A21 0.01730 -0.01095 0.00009 0.34602 38 A22 -0.00095 -0.01211 -0.00262 0.34696 39 A23 -0.00599 -0.00018 0.00309 0.37361 40 A24 0.00708 0.00741 0.00866 0.40007 41 A25 0.07183 -0.20758 0.03069 0.45584 42 A26 0.00378 -0.06240 -0.02089 0.47796 43 A27 -0.01194 -0.00027 0.000001000.00000 44 A28 -0.01299 0.01256 0.000001000.00000 45 A29 -0.00218 0.11608 0.000001000.00000 46 A30 -0.01619 0.03170 0.000001000.00000 47 D1 0.06660 0.13060 0.000001000.00000 48 D2 0.06907 0.09960 0.000001000.00000 49 D3 0.06038 0.19949 0.000001000.00000 50 D4 0.06285 0.16849 0.000001000.00000 51 D5 -0.00574 -0.08181 0.000001000.00000 52 D6 -0.00328 -0.11281 0.000001000.00000 53 D7 -0.00650 0.08355 0.000001000.00000 54 D8 0.03497 -0.04176 0.000001000.00000 55 D9 0.08737 0.02025 0.000001000.00000 56 D10 -0.09141 0.01112 0.000001000.00000 57 D11 -0.04994 -0.11419 0.000001000.00000 58 D12 0.00247 -0.05218 0.000001000.00000 59 D13 -0.04225 -0.02104 0.000001000.00000 60 D14 -0.00077 -0.14635 0.000001000.00000 61 D15 0.05163 -0.08433 0.000001000.00000 62 D16 0.06702 0.15662 0.000001000.00000 63 D17 0.06129 0.15629 0.000001000.00000 64 D18 -0.00542 -0.12764 0.000001000.00000 65 D19 0.06884 0.18454 0.000001000.00000 66 D20 0.06311 0.18421 0.000001000.00000 67 D21 -0.00360 -0.09972 0.000001000.00000 68 D22 0.00213 0.12472 0.000001000.00000 69 D23 0.03838 0.02293 0.000001000.00000 70 D24 0.08845 0.04259 0.000001000.00000 71 D25 -0.08975 0.02344 0.000001000.00000 72 D26 -0.05350 -0.07836 0.000001000.00000 73 D27 -0.00344 -0.05869 0.000001000.00000 74 D28 -0.03913 -0.01820 0.000001000.00000 75 D29 -0.00288 -0.12000 0.000001000.00000 76 D30 0.04719 -0.10033 0.000001000.00000 77 D31 -0.06012 0.08186 0.000001000.00000 78 D32 -0.06175 0.10367 0.000001000.00000 79 D33 0.00965 -0.13041 0.000001000.00000 80 D34 0.00801 -0.10860 0.000001000.00000 81 D35 -0.05388 0.16704 0.000001000.00000 82 D36 -0.05551 0.18885 0.000001000.00000 83 D37 -0.06161 0.16289 0.000001000.00000 84 D38 0.00864 -0.09231 0.000001000.00000 85 D39 -0.05681 0.22707 0.000001000.00000 86 D40 -0.06172 0.14011 0.000001000.00000 87 D41 0.00852 -0.11508 0.000001000.00000 88 D42 -0.05693 0.20429 0.000001000.00000 RFO step: Lambda0=2.691443516D-04 Lambda=-6.98188580D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04831850 RMS(Int)= 0.00156957 Iteration 2 RMS(Cart)= 0.00167126 RMS(Int)= 0.00046650 Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.00046649 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60501 0.01823 0.00000 0.02635 0.02588 2.63089 R2 5.94486 0.00343 0.00000 0.01586 0.01608 5.96094 R3 2.02966 0.00105 0.00000 0.00310 0.00310 2.03276 R4 2.03094 -0.00036 0.00000 -0.00118 -0.00118 2.02976 R5 2.57715 0.02171 0.00000 0.05432 0.05460 2.63175 R6 2.03348 -0.00084 0.00000 -0.00134 -0.00134 2.03214 R7 5.96342 0.00136 0.00000 0.00158 0.00155 5.96497 R8 2.02673 0.00194 0.00000 0.00586 0.00586 2.03259 R9 2.03157 -0.00081 0.00000 -0.00128 -0.00128 2.03029 R10 2.65861 -0.01779 0.00000 -0.03752 -0.03728 2.62133 R11 2.02748 0.00035 0.00000 0.00154 0.00154 2.02902 R12 2.03616 -0.00105 0.00000 -0.00253 -0.00253 2.03363 R13 2.62910 -0.01588 0.00000 -0.00947 -0.00993 2.61916 R14 2.03378 -0.00038 0.00000 -0.00078 -0.00078 2.03300 R15 2.02846 -0.00030 0.00000 0.00096 0.00096 2.02942 R16 2.03419 -0.00064 0.00000 -0.00085 -0.00085 2.03334 A1 1.00040 0.00036 0.00000 -0.00436 -0.00486 0.99554 A2 2.12437 -0.00008 0.00000 -0.02739 -0.02619 2.09818 A3 2.06577 -0.00104 0.00000 0.00047 0.00017 2.06594 A4 2.40202 0.00205 0.00000 0.03824 0.03767 2.43969 A5 1.70590 0.00020 0.00000 -0.00293 -0.00291 1.70299 A6 1.98087 -0.00060 0.00000 0.00442 0.00287 1.98374 A7 2.04164 0.00585 0.00000 0.04965 0.04913 2.09077 A8 2.08975 -0.00354 0.00000 -0.02446 -0.02450 2.06525 A9 2.08877 -0.00173 0.00000 -0.02064 -0.02022 2.06855 A10 1.01078 -0.00432 0.00000 0.00221 0.00195 1.01273 A11 2.12398 0.00398 0.00000 -0.01105 -0.01112 2.11286 A12 2.04642 -0.00090 0.00000 0.01150 0.01102 2.05744 A13 2.49832 0.00095 0.00000 -0.02254 -0.02202 2.47630 A14 1.60906 0.00126 0.00000 0.04574 0.04537 1.65443 A15 1.99458 -0.00201 0.00000 -0.01390 -0.01380 1.98078 A16 1.00193 0.00369 0.00000 -0.00197 -0.00087 1.00107 A17 1.74434 -0.00091 0.00000 -0.01925 -0.01998 1.72436 A18 2.39345 0.00006 0.00000 0.03326 0.03334 2.42679 A19 2.10888 0.00070 0.00000 -0.01613 -0.01621 2.09267 A20 2.05535 -0.00354 0.00000 -0.00203 -0.00250 2.05285 A21 1.98798 0.00124 0.00000 0.00490 0.00481 1.99279 A22 2.14802 -0.00299 0.00000 -0.02552 -0.02607 2.12195 A23 2.05610 0.00012 0.00000 0.00269 0.00204 2.05814 A24 2.05293 0.00201 0.00000 0.00791 0.00688 2.05981 A25 1.01235 -0.00077 0.00000 0.00660 0.00672 1.01908 A26 1.64008 -0.00012 0.00000 0.03020 0.03082 1.67090 A27 2.49853 -0.00011 0.00000 -0.02201 -0.02254 2.47599 A28 2.08832 0.00139 0.00000 -0.00293 -0.00330 2.08502 A29 2.06637 -0.00046 0.00000 -0.00132 -0.00125 2.06512 A30 1.99563 0.00007 0.00000 -0.00744 -0.00743 1.98819 D1 0.83907 0.00042 0.00000 -0.04980 -0.04937 0.78970 D2 -1.92766 -0.00092 0.00000 -0.05869 -0.05802 -1.98568 D3 3.09829 0.00304 0.00000 0.00445 0.00392 3.10221 D4 0.33156 0.00170 0.00000 -0.00444 -0.00473 0.32683 D5 -0.56653 -0.00085 0.00000 -0.04263 -0.04209 -0.60862 D6 2.94992 -0.00219 0.00000 -0.05152 -0.05074 2.89918 D7 3.11750 0.00265 0.00000 0.01969 0.01947 3.13698 D8 0.97462 0.00062 0.00000 0.04647 0.04631 1.02093 D9 -1.49344 0.00091 0.00000 0.03665 0.03651 -1.45692 D10 1.32122 0.00325 0.00000 0.08164 0.08212 1.40334 D11 -0.82166 0.00122 0.00000 0.10842 0.10896 -0.71271 D12 2.99347 0.00151 0.00000 0.09860 0.09916 3.09263 D13 -1.09156 0.00120 0.00000 0.02305 0.02259 -1.06896 D14 3.04874 -0.00083 0.00000 0.04983 0.04943 3.09817 D15 0.58069 -0.00054 0.00000 0.04001 0.03963 0.62032 D16 -0.78178 0.00058 0.00000 0.00975 0.01080 -0.77098 D17 3.12279 0.00150 0.00000 0.03348 0.03380 -3.12659 D18 0.51341 -0.00006 0.00000 0.06523 0.06575 0.57916 D19 1.98517 0.00150 0.00000 0.01777 0.01854 2.00372 D20 -0.39344 0.00243 0.00000 0.04149 0.04155 -0.35190 D21 -3.00282 0.00087 0.00000 0.07324 0.07349 -2.92933 D22 -2.98423 -0.00372 0.00000 -0.09447 -0.09431 -3.07854 D23 -0.88349 -0.00293 0.00000 -0.10118 -0.10075 -0.98424 D24 1.60399 -0.00189 0.00000 -0.07237 -0.07218 1.53180 D25 -1.21462 -0.00262 0.00000 -0.10226 -0.10235 -1.31697 D26 0.88612 -0.00183 0.00000 -0.10897 -0.10879 0.77733 D27 -2.90959 -0.00078 0.00000 -0.08016 -0.08022 -2.98982 D28 1.18501 -0.00317 0.00000 -0.07539 -0.07580 1.10921 D29 -2.99744 -0.00239 0.00000 -0.08210 -0.08224 -3.07968 D30 -0.50997 -0.00134 0.00000 -0.05329 -0.05367 -0.56364 D31 0.78886 -0.00202 0.00000 -0.02415 -0.02440 0.76446 D32 -2.10304 0.00167 0.00000 0.04454 0.04399 -2.05905 D33 -0.63853 -0.00282 0.00000 -0.00810 -0.00831 -0.64684 D34 2.75276 0.00087 0.00000 0.06059 0.06008 2.81284 D35 3.06273 -0.00002 0.00000 0.01614 0.01630 3.07902 D36 0.17083 0.00367 0.00000 0.08483 0.08468 0.25551 D37 -0.73742 0.00384 0.00000 -0.00735 -0.00821 -0.74563 D38 0.56855 0.00198 0.00000 0.04236 0.04207 0.61062 D39 -3.13377 0.00391 0.00000 0.01750 0.01719 -3.11658 D40 2.15490 -0.00009 0.00000 -0.07661 -0.07731 2.07759 D41 -2.82231 -0.00196 0.00000 -0.02690 -0.02704 -2.84935 D42 -0.24145 -0.00002 0.00000 -0.05176 -0.05191 -0.29337 Item Value Threshold Converged? Maximum Force 0.021710 0.000450 NO RMS Force 0.004412 0.000300 NO Maximum Displacement 0.163919 0.001800 NO RMS Displacement 0.048349 0.001200 NO Predicted change in Energy=-3.952629D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.529614 -0.069143 0.409047 2 6 0 -1.104261 0.516660 -0.780135 3 6 0 -0.151405 -0.126485 -1.566222 4 6 0 0.139879 0.092281 1.569213 5 6 0 1.114632 -0.480278 0.765343 6 6 0 1.506594 0.104692 -0.428463 7 1 0 -2.238169 0.438454 1.039446 8 1 0 -1.243715 1.575504 -0.905858 9 1 0 1.349508 -1.518630 0.920394 10 1 0 1.534914 1.175303 -0.507814 11 1 0 2.250714 -0.396553 -1.022440 12 1 0 -1.603346 -1.139822 0.452756 13 1 0 0.201777 0.314109 -2.481678 14 1 0 -0.154603 -1.200758 -1.581326 15 1 0 0.084634 1.160269 1.665166 16 1 0 -0.157542 -0.445604 2.452571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392208 0.000000 3 C 2.409240 1.392661 0.000000 4 C 2.039424 2.692103 3.156526 0.000000 5 C 2.699632 2.881991 2.676604 1.387146 0.000000 6 C 3.154394 2.666451 2.024079 2.420490 1.386001 7 H 1.075689 2.145399 3.385741 2.460814 3.487187 8 H 2.124988 1.075362 2.127437 3.200040 3.546964 9 H 3.263715 3.613197 3.220880 2.116413 1.075818 10 H 3.432290 2.733719 2.378771 2.726371 2.130379 11 H 4.055519 3.485475 2.477662 3.378054 2.119873 12 H 1.074105 2.124391 2.685378 2.409022 2.814269 13 H 3.391296 2.154533 1.075602 4.057432 3.465183 14 H 2.670729 2.119737 1.074384 3.418269 2.763494 15 H 2.386438 2.794137 3.486161 1.073712 2.135877 16 H 2.490039 3.503229 4.031447 1.076151 2.113378 6 7 8 9 10 6 C 0.000000 7 H 4.036014 0.000000 8 H 3.155217 2.462931 0.000000 9 H 2.116429 4.088493 4.430990 0.000000 10 H 1.073921 4.144046 2.835381 3.054739 0.000000 11 H 1.075997 5.009859 4.014180 2.417817 1.802204 12 H 3.463682 1.799489 3.057477 3.013557 4.016364 13 H 2.441740 4.285687 2.482696 4.031168 2.532795 14 H 2.406838 3.727829 3.057786 2.936323 3.106857 15 H 2.742170 2.511565 2.923542 3.054684 2.612543 16 H 3.372318 2.665988 4.067394 2.402113 3.775662 11 12 13 14 15 11 H 0.000000 12 H 4.193141 0.000000 13 H 2.613916 3.739423 0.000000 14 H 2.597046 2.498011 1.797905 0.000000 15 H 3.786664 3.099941 4.233914 4.021367 0.000000 16 H 4.228215 2.563503 5.005305 4.103972 1.804850 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 -0.992181 -1.209523 -0.244520 2 6 0 -1.411918 0.004006 0.293451 3 6 0 -0.982746 1.199470 -0.277672 4 6 0 0.989884 -1.210670 0.235758 5 6 0 1.415603 0.011216 -0.264174 6 6 0 0.966343 1.209490 0.268085 7 1 0 -1.290046 -2.136414 0.212925 8 1 0 -1.763000 0.017468 1.309799 9 1 0 1.857304 0.027944 -1.244992 10 1 0 0.775482 1.280531 1.322520 11 1 0 1.312584 2.126718 -0.175289 12 1 0 -0.858224 -1.277220 -1.308087 13 1 0 -1.283387 2.148459 0.129704 14 1 0 -0.824319 1.220355 -1.340106 15 1 0 0.830788 -1.331234 1.290751 16 1 0 1.332909 -2.100543 -0.262800 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5834319 4.0105778 2.4609096 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 231.4455660148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-ts-QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999781 -0.000842 0.001392 0.020864 Ang= -2.40 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724622. 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) = -231.618677302 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002408858 -0.000346978 -0.003076119 2 6 -0.000096633 -0.002109621 0.001969190 3 6 0.001299969 -0.001261516 0.003810413 4 6 0.000675630 -0.000942590 0.000309844 5 6 0.000238747 -0.000951340 0.003534859 6 6 -0.000036304 0.001047763 -0.003065396 7 1 0.000116816 0.001247237 -0.001366471 8 1 -0.000854946 0.000065814 -0.000920719 9 1 -0.001245778 -0.000523112 -0.001036847 10 1 0.000788328 0.000032557 0.000838358 11 1 -0.000356926 0.000430195 -0.001190566 12 1 0.000135660 -0.000212469 0.000328537 13 1 -0.002262377 0.002214029 0.000567401 14 1 0.000233380 -0.000201568 -0.000748289 15 1 0.000565397 -0.000007931 -0.000534398 16 1 -0.001609820 0.001519529 0.000580204 ------------------------------------------------------------------- Cartesian Forces: Max 0.003810413 RMS 0.001406119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004209100 RMS 0.000855082 Search for a saddle point. Step number 35 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 24 25 27 28 29 30 31 32 33 34 35 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 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16216 0.00299 0.00810 0.01509 0.01641 Eigenvalues --- 0.01876 0.02142 0.02248 0.02785 0.03139 Eigenvalues --- 0.03323 0.03593 0.04950 0.05940 0.07460 Eigenvalues --- 0.08182 0.08734 0.09299 0.10803 0.11983 Eigenvalues --- 0.12533 0.12711 0.15024 0.15116 0.15481 Eigenvalues --- 0.16240 0.19804 0.27336 0.34432 0.34439 Eigenvalues --- 0.34442 0.34447 0.34450 0.34455 0.34468 Eigenvalues --- 0.34597 0.34602 0.34709 0.37465 0.40303 Eigenvalues --- 0.46509 0.487791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 D39 A25 A10 A1 1 0.23663 0.22975 -0.21218 -0.20843 0.20761 D42 D36 D3 D37 D35 1 0.20738 0.19505 0.19191 0.17502 0.17406 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03031 0.15170 -0.00211 -0.16216 2 R2 -0.65758 -0.02974 -0.00373 0.00299 3 R3 0.00178 0.00590 -0.00062 0.00810 4 R4 0.00131 0.00455 -0.00007 0.01509 5 R5 -0.03108 -0.15735 -0.00010 0.01641 6 R6 0.00000 -0.00180 0.00045 0.01876 7 R7 0.65776 -0.14682 0.00025 0.02142 8 R8 -0.00177 0.00165 -0.00012 0.02248 9 R9 -0.00130 -0.00835 0.00025 0.02785 10 R10 -0.02835 0.14750 0.00007 0.03139 11 R11 -0.00130 0.00447 0.00020 0.03323 12 R12 -0.00177 0.00327 0.00004 0.03593 13 R13 0.02904 -0.16456 -0.00024 0.04950 14 R14 0.00000 -0.00019 0.00001 0.05940 15 R15 0.00131 -0.00785 -0.00008 0.07460 16 R16 0.00178 -0.00111 0.00013 0.08182 17 A1 0.07442 0.20761 -0.00014 0.08734 18 A2 -0.00087 -0.09459 -0.00043 0.09299 19 A3 -0.01326 -0.03324 0.00029 0.10803 20 A4 -0.01644 -0.00146 -0.00014 0.11983 21 A5 0.00795 0.03336 -0.00005 0.12533 22 A6 -0.01693 -0.01543 0.00001 0.12711 23 A7 0.00026 -0.02291 0.00070 0.15024 24 A8 0.01025 0.01021 0.00043 0.15116 25 A9 -0.01056 0.01782 0.00045 0.15481 26 A10 -0.07433 -0.20843 -0.00121 0.16240 27 A11 0.00276 0.10221 -0.00106 0.19804 28 A12 0.01149 0.00834 -0.00064 0.27336 29 A13 0.01719 0.05811 -0.00010 0.34432 30 A14 -0.00718 -0.09175 0.00002 0.34439 31 A15 0.01694 0.02873 -0.00005 0.34442 32 A16 -0.07343 0.23663 -0.00019 0.34447 33 A17 -0.00570 0.01446 -0.00001 0.34450 34 A18 0.01238 0.01300 0.00027 0.34455 35 A19 0.01587 -0.04625 0.00010 0.34468 36 A20 -0.00072 -0.10154 0.00002 0.34597 37 A21 0.01683 -0.01385 -0.00009 0.34602 38 A22 -0.00024 -0.01265 0.00053 0.34709 39 A23 -0.00929 -0.00069 -0.00111 0.37465 40 A24 0.00960 0.00707 -0.00298 0.40303 41 A25 0.07314 -0.21218 -0.00311 0.46509 42 A26 0.00492 -0.06909 0.00455 0.48779 43 A27 -0.01272 0.01111 0.000001000.00000 44 A28 -0.01389 0.01757 0.000001000.00000 45 A29 -0.00215 0.11631 0.000001000.00000 46 A30 -0.01663 0.03174 0.000001000.00000 47 D1 0.06254 0.12031 0.000001000.00000 48 D2 0.06488 0.10110 0.000001000.00000 49 D3 0.05756 0.19191 0.000001000.00000 50 D4 0.05990 0.17270 0.000001000.00000 51 D5 -0.00746 -0.08742 0.000001000.00000 52 D6 -0.00512 -0.10663 0.000001000.00000 53 D7 -0.00229 0.08279 0.000001000.00000 54 D8 0.03635 -0.03814 0.000001000.00000 55 D9 0.08849 0.01704 0.000001000.00000 56 D10 -0.08976 0.00830 0.000001000.00000 57 D11 -0.05111 -0.11263 0.000001000.00000 58 D12 0.00103 -0.05745 0.000001000.00000 59 D13 -0.03909 -0.02280 0.000001000.00000 60 D14 -0.00044 -0.14374 0.000001000.00000 61 D15 0.05170 -0.08856 0.000001000.00000 62 D16 0.06198 0.14683 0.000001000.00000 63 D17 0.05904 0.15321 0.000001000.00000 64 D18 -0.00723 -0.12666 0.000001000.00000 65 D19 0.06397 0.16448 0.000001000.00000 66 D20 0.06102 0.17085 0.000001000.00000 67 D21 -0.00524 -0.10902 0.000001000.00000 68 D22 0.00028 0.13291 0.000001000.00000 69 D23 0.03711 0.02266 0.000001000.00000 70 D24 0.08818 0.04506 0.000001000.00000 71 D25 -0.08934 0.03513 0.000001000.00000 72 D26 -0.05252 -0.07511 0.000001000.00000 73 D27 -0.00145 -0.05272 0.000001000.00000 74 D28 -0.03808 0.00599 0.000001000.00000 75 D29 -0.00126 -0.10426 0.000001000.00000 76 D30 0.04981 -0.08186 0.000001000.00000 77 D31 -0.06072 0.09026 0.000001000.00000 78 D32 -0.06266 0.11125 0.000001000.00000 79 D33 0.00919 -0.12606 0.000001000.00000 80 D34 0.00725 -0.10507 0.000001000.00000 81 D35 -0.05459 0.17406 0.000001000.00000 82 D36 -0.05653 0.19505 0.000001000.00000 83 D37 -0.06049 0.17502 0.000001000.00000 84 D38 0.00882 -0.08423 0.000001000.00000 85 D39 -0.05638 0.22975 0.000001000.00000 86 D40 -0.06186 0.15265 0.000001000.00000 87 D41 0.00745 -0.10660 0.000001000.00000 88 D42 -0.05775 0.20738 0.000001000.00000 RFO step: Lambda0=2.746884988D-05 Lambda=-2.63883363D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05558411 RMS(Int)= 0.00543881 Iteration 2 RMS(Cart)= 0.00470775 RMS(Int)= 0.00062194 Iteration 3 RMS(Cart)= 0.00002506 RMS(Int)= 0.00062142 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63089 -0.00421 0.00000 -0.02865 -0.02836 2.60254 R2 5.96094 -0.00092 0.00000 -0.02098 -0.02186 5.93908 R3 2.03276 -0.00029 0.00000 0.00019 0.00019 2.03295 R4 2.02976 0.00022 0.00000 0.00150 0.00150 2.03126 R5 2.63175 -0.00256 0.00000 -0.03115 -0.03096 2.60079 R6 2.03214 0.00028 0.00000 0.00248 0.00248 2.03462 R7 5.96497 -0.00090 0.00000 -0.06299 -0.06255 5.90242 R8 2.03259 -0.00032 0.00000 -0.00044 -0.00044 2.03215 R9 2.03029 0.00021 0.00000 0.00055 0.00055 2.03084 R10 2.62133 0.00106 0.00000 0.01606 0.01625 2.63757 R11 2.02902 -0.00008 0.00000 0.00156 0.00156 2.03059 R12 2.03363 0.00016 0.00000 0.00076 0.00076 2.03439 R13 2.61916 0.00408 0.00000 0.02281 0.02313 2.64229 R14 2.03300 0.00008 0.00000 0.00056 0.00056 2.03356 R15 2.02942 -0.00001 0.00000 0.00091 0.00091 2.03033 R16 2.03334 0.00021 0.00000 0.00078 0.00078 2.03411 A1 0.99554 -0.00003 0.00000 0.02171 0.02160 1.01714 A2 2.09818 -0.00036 0.00000 -0.05929 -0.05900 2.03918 A3 2.06594 0.00010 0.00000 0.02136 0.02088 2.08682 A4 2.43969 0.00010 0.00000 0.00879 0.00911 2.44880 A5 1.70299 -0.00024 0.00000 0.00974 0.00900 1.71199 A6 1.98374 0.00030 0.00000 0.01133 0.01042 1.99416 A7 2.09077 -0.00089 0.00000 0.01087 0.01036 2.10113 A8 2.06525 0.00072 0.00000 0.00626 0.00626 2.07151 A9 2.06855 0.00015 0.00000 -0.00198 -0.00246 2.06609 A10 1.01273 0.00102 0.00000 -0.00121 -0.00114 1.01159 A11 2.11286 -0.00121 0.00000 -0.07140 -0.07199 2.04086 A12 2.05744 0.00039 0.00000 0.03114 0.03058 2.08802 A13 2.47630 -0.00037 0.00000 -0.00977 -0.01242 2.46387 A14 1.65443 0.00018 0.00000 0.04290 0.04263 1.69706 A15 1.98078 0.00036 0.00000 0.01565 0.01508 1.99586 A16 1.00107 -0.00070 0.00000 0.01404 0.01416 1.01523 A17 1.72436 0.00007 0.00000 -0.02256 -0.02214 1.70222 A18 2.42679 0.00021 0.00000 0.02561 0.02429 2.45108 A19 2.09267 -0.00025 0.00000 -0.03147 -0.03135 2.06132 A20 2.05285 0.00079 0.00000 0.03825 0.03712 2.08997 A21 1.99279 -0.00030 0.00000 -0.01503 -0.01446 1.97833 A22 2.12195 0.00039 0.00000 -0.02887 -0.02926 2.09269 A23 2.05814 -0.00010 0.00000 0.00345 0.00119 2.05933 A24 2.05981 -0.00035 0.00000 -0.00110 -0.00280 2.05701 A25 1.01908 0.00010 0.00000 -0.01925 -0.01894 1.00014 A26 1.67090 0.00077 0.00000 0.03178 0.03130 1.70220 A27 2.47599 -0.00081 0.00000 -0.04009 -0.03906 2.43693 A28 2.08502 -0.00010 0.00000 -0.02331 -0.02292 2.06210 A29 2.06512 0.00005 0.00000 0.03853 0.03885 2.10397 A30 1.98819 -0.00007 0.00000 -0.00595 -0.00630 1.98189 D1 0.78970 -0.00060 0.00000 -0.03739 -0.03756 0.75215 D2 -1.98568 -0.00058 0.00000 -0.08244 -0.08291 -2.06859 D3 3.10221 -0.00037 0.00000 -0.00201 -0.00240 3.09981 D4 0.32683 -0.00034 0.00000 -0.04707 -0.04775 0.27908 D5 -0.60862 -0.00019 0.00000 -0.04894 -0.04887 -0.65749 D6 2.89918 -0.00016 0.00000 -0.09399 -0.09422 2.80496 D7 3.13698 -0.00037 0.00000 0.02437 0.02457 -3.12164 D8 1.02093 0.00028 0.00000 0.06839 0.06844 1.08936 D9 -1.45692 0.00021 0.00000 0.08481 0.08449 -1.37243 D10 1.40334 0.00029 0.00000 0.10056 0.10104 1.50439 D11 -0.71271 0.00094 0.00000 0.14459 0.14491 -0.56779 D12 3.09263 0.00087 0.00000 0.16100 0.16097 -3.02959 D13 -1.06896 -0.00009 0.00000 0.03920 0.03948 -1.02949 D14 3.09817 0.00056 0.00000 0.08323 0.08335 -3.10167 D15 0.62032 0.00049 0.00000 0.09964 0.09940 0.71972 D16 -0.77098 0.00005 0.00000 0.02430 0.02377 -0.74721 D17 -3.12659 -0.00007 0.00000 0.01626 0.01506 -3.11154 D18 0.57916 0.00069 0.00000 0.05829 0.05824 0.63739 D19 2.00372 0.00014 0.00000 0.07116 0.07079 2.07450 D20 -0.35190 0.00002 0.00000 0.06312 0.06208 -0.28982 D21 -2.92933 0.00078 0.00000 0.10515 0.10525 -2.82408 D22 -3.07854 -0.00016 0.00000 -0.07426 -0.07433 3.13032 D23 -0.98424 -0.00038 0.00000 -0.10013 -0.10032 -1.08455 D24 1.53180 -0.00056 0.00000 -0.13786 -0.13854 1.39326 D25 -1.31697 -0.00083 0.00000 -0.19084 -0.19038 -1.50735 D26 0.77733 -0.00104 0.00000 -0.21670 -0.21637 0.56096 D27 -2.98982 -0.00123 0.00000 -0.25444 -0.25460 3.03877 D28 1.10921 -0.00025 0.00000 -0.08335 -0.08319 1.02601 D29 -3.07968 -0.00047 0.00000 -0.10921 -0.10918 3.09432 D30 -0.56364 -0.00065 0.00000 -0.14695 -0.14741 -0.71105 D31 0.76446 0.00026 0.00000 0.00687 0.00706 0.77152 D32 -2.05905 0.00055 0.00000 0.10146 0.10153 -1.95752 D33 -0.64684 0.00046 0.00000 0.00484 0.00489 -0.64195 D34 2.81284 0.00074 0.00000 0.09944 0.09936 2.91219 D35 3.07902 0.00012 0.00000 0.02427 0.02525 3.10428 D36 0.25551 0.00041 0.00000 0.11887 0.11972 0.37523 D37 -0.74563 -0.00092 0.00000 -0.01536 -0.01492 -0.76055 D38 0.61062 0.00029 0.00000 0.03212 0.03197 0.64259 D39 -3.11658 0.00004 0.00000 0.04740 0.04788 -3.06871 D40 2.07759 -0.00116 0.00000 -0.10926 -0.10856 1.96903 D41 -2.84935 0.00005 0.00000 -0.06177 -0.06166 -2.91101 D42 -0.29337 -0.00021 0.00000 -0.04650 -0.04576 -0.33912 Item Value Threshold Converged? Maximum Force 0.004209 0.000450 NO RMS Force 0.000855 0.000300 NO Maximum Displacement 0.190159 0.001800 NO RMS Displacement 0.056647 0.001200 NO Predicted change in Energy=-1.895281D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491608 -0.092174 0.424067 2 6 0 -1.105001 0.481550 -0.766759 3 6 0 -0.136956 -0.112681 -1.543884 4 6 0 0.135942 0.111025 1.559545 5 6 0 1.114234 -0.504308 0.776981 6 6 0 1.531161 0.094410 -0.415827 7 1 0 -2.223811 0.440730 1.004771 8 1 0 -1.333058 1.519700 -0.938389 9 1 0 1.248880 -1.566974 0.880098 10 1 0 1.602684 1.165971 -0.447137 11 1 0 2.235310 -0.402718 -1.060567 12 1 0 -1.561984 -1.162135 0.499121 13 1 0 0.142581 0.397435 -2.448351 14 1 0 -0.090016 -1.184477 -1.606958 15 1 0 0.139660 1.183646 1.623617 16 1 0 -0.208017 -0.369000 2.459672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377203 0.000000 3 C 2.389212 1.376280 0.000000 4 C 1.994873 2.662502 3.123426 0.000000 5 C 2.661732 2.877508 2.665570 1.395743 0.000000 6 C 3.142828 2.687449 2.024355 2.418472 1.398242 7 H 1.075791 2.095643 3.340191 2.446408 3.476713 8 H 2.116498 1.076673 2.112334 3.222112 3.609480 9 H 3.145358 3.528363 3.148206 2.125079 1.076114 10 H 3.452038 2.811076 2.421600 2.700188 2.127647 11 H 4.023741 3.467843 2.438311 3.396508 2.154928 12 H 1.074897 2.124379 2.702949 2.372423 2.769853 13 H 3.340820 2.095541 1.075369 4.018122 3.487122 14 H 2.698638 2.124094 1.074676 3.428720 2.756087 15 H 2.393255 2.784963 3.433663 1.074540 2.125036 16 H 2.422381 3.455123 4.012383 1.076551 2.144320 6 7 8 9 10 6 C 0.000000 7 H 4.029622 0.000000 8 H 3.241648 2.394471 0.000000 9 H 2.125864 4.013229 4.415978 0.000000 10 H 1.074402 4.156450 2.997504 3.058712 0.000000 11 H 1.076407 4.986060 4.055105 2.468748 1.799250 12 H 3.461731 1.806343 3.051407 2.865309 4.041115 13 H 2.480148 4.186376 2.391020 4.020121 2.593724 14 H 2.383812 3.743729 3.050363 2.850332 3.120100 15 H 2.698526 2.553604 2.974173 3.057630 2.535503 16 H 3.392342 2.614541 4.047188 2.460233 3.752908 11 12 13 14 15 11 H 0.000000 12 H 4.174780 0.000000 13 H 2.635471 3.745049 0.000000 14 H 2.513331 2.569583 1.806790 0.000000 15 H 3.756747 3.108501 4.147175 4.012153 0.000000 16 H 4.285216 2.511185 4.979863 4.149266 1.797381 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 -1.047884 -1.124346 -0.250908 2 6 0 -1.406587 0.099814 0.268179 3 6 0 -0.881369 1.259051 -0.255712 4 6 0 0.875324 -1.271936 0.258021 5 6 0 1.409803 -0.102891 -0.285818 6 6 0 1.072008 1.138522 0.261787 7 1 0 -1.461676 -1.994704 0.227191 8 1 0 -1.848145 0.135802 1.249482 9 1 0 1.741299 -0.127584 -1.309303 10 1 0 0.950558 1.206439 1.327140 11 1 0 1.424204 2.049857 -0.189964 12 1 0 -0.903729 -1.229320 -1.310910 13 1 0 -1.177366 2.181972 0.210145 14 1 0 -0.706555 1.332686 -1.313515 15 1 0 0.743968 -1.320631 1.323390 16 1 0 1.109671 -2.223799 -0.186951 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175876 4.0522169 2.4867535 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.2658004424 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-ts-QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999297 0.000787 -0.000112 0.037479 Ang= 4.30 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724664. 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) = -231.618094336 A.U. after 14 cycles NFock= 14 Conv=0.22D-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 -0.006619870 -0.000965656 0.013410651 2 6 -0.000791470 0.005776022 -0.006308986 3 6 0.002664714 -0.000119578 -0.011331665 4 6 0.000923627 0.000325700 -0.001649224 5 6 0.000460800 0.002285982 -0.008713047 6 6 -0.002907056 -0.002258155 0.009262962 7 1 -0.001014030 -0.002640126 0.003241292 8 1 0.001463821 -0.000313338 0.001443861 9 1 0.001493536 0.000298884 0.001199672 10 1 -0.001383189 0.000251858 -0.001264283 11 1 0.000299472 -0.001368405 0.002778527 12 1 0.000065240 0.000664721 -0.000119926 13 1 0.003834389 -0.002167374 -0.001592472 14 1 0.000334191 0.000781496 0.000240717 15 1 -0.000515997 0.000384010 -0.000105619 16 1 0.001691819 -0.000936039 -0.000492461 ------------------------------------------------------------------- Cartesian Forces: Max 0.013410651 RMS 0.003779691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016939190 RMS 0.002839845 Search for a saddle point. Step number 36 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 22 25 26 27 28 29 30 31 32 33 35 36 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 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16297 0.00678 0.00873 0.01483 0.01637 Eigenvalues --- 0.01784 0.02130 0.02260 0.02910 0.03151 Eigenvalues --- 0.03391 0.03478 0.05056 0.05946 0.07498 Eigenvalues --- 0.08555 0.08766 0.09271 0.10695 0.11903 Eigenvalues --- 0.12503 0.12606 0.14713 0.15201 0.15484 Eigenvalues --- 0.16442 0.19782 0.27433 0.34433 0.34439 Eigenvalues --- 0.34443 0.34448 0.34450 0.34458 0.34470 Eigenvalues --- 0.34597 0.34603 0.34719 0.37474 0.40650 Eigenvalues --- 0.47163 0.493811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D39 A16 D42 A10 A1 1 0.23965 0.23489 0.21503 -0.21297 0.21130 A25 D36 D3 D35 D37 1 -0.20920 0.20444 0.18390 0.18171 0.17799 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02838 0.16082 0.00465 -0.16297 2 R2 -0.65899 -0.03280 -0.00075 0.00678 3 R3 0.00174 0.00644 0.00242 0.00873 4 R4 0.00127 0.00434 -0.00001 0.01483 5 R5 -0.02930 -0.15527 0.00030 0.01637 6 R6 -0.00003 -0.00212 -0.00123 0.01784 7 R7 0.65688 -0.14495 -0.00029 0.02130 8 R8 -0.00181 0.00234 -0.00020 0.02260 9 R9 -0.00134 -0.00884 -0.00159 0.02910 10 R10 -0.02969 0.14572 0.00038 0.03151 11 R11 -0.00134 0.00487 -0.00137 0.03391 12 R12 -0.00181 0.00301 0.00044 0.03478 13 R13 0.03020 -0.16524 0.00120 0.05056 14 R14 -0.00003 -0.00001 0.00031 0.05946 15 R15 0.00127 -0.00764 0.00023 0.07498 16 R16 0.00175 -0.00148 0.00091 0.08555 17 A1 0.07359 0.21130 0.00006 0.08766 18 A2 -0.00158 -0.10391 0.00070 0.09271 19 A3 -0.01590 -0.03495 -0.00008 0.10695 20 A4 -0.01206 0.00790 0.00000 0.11903 21 A5 0.00642 0.02784 0.00120 0.12503 22 A6 -0.01687 -0.01953 0.00020 0.12606 23 A7 0.00015 -0.01905 -0.00029 0.14713 24 A8 0.00952 0.01265 -0.00156 0.15201 25 A9 -0.00983 0.01404 0.00001 0.15484 26 A10 -0.07357 -0.21297 0.00489 0.16442 27 A11 0.00271 0.10746 0.00171 0.19782 28 A12 0.01478 0.01405 0.00253 0.27433 29 A13 0.01211 0.04585 0.00019 0.34433 30 A14 -0.00612 -0.08276 0.00000 0.34439 31 A15 0.01645 0.03278 0.00012 0.34443 32 A16 -0.07401 0.23489 0.00041 0.34448 33 A17 -0.00844 0.02241 0.00007 0.34450 34 A18 0.01607 0.00427 0.00093 0.34458 35 A19 0.01425 -0.04943 -0.00055 0.34470 36 A20 0.00160 -0.10049 0.00006 0.34597 37 A21 0.01733 -0.01561 0.00052 0.34603 38 A22 -0.00045 -0.01131 -0.00150 0.34719 39 A23 -0.01205 -0.00303 0.00257 0.37474 40 A24 0.01232 0.00526 0.01046 0.40650 41 A25 0.07409 -0.20920 0.01081 0.47163 42 A26 0.00778 -0.07785 -0.01996 0.49381 43 A27 -0.01640 0.01602 0.000001000.00000 44 A28 -0.01414 0.02189 0.000001000.00000 45 A29 0.00034 0.10925 0.000001000.00000 46 A30 -0.01725 0.03055 0.000001000.00000 47 D1 0.06046 0.11468 0.000001000.00000 48 D2 0.06282 0.08520 0.000001000.00000 49 D3 0.05430 0.18390 0.000001000.00000 50 D4 0.05667 0.15443 0.000001000.00000 51 D5 -0.00936 -0.09085 0.000001000.00000 52 D6 -0.00700 -0.12033 0.000001000.00000 53 D7 0.00074 0.08129 0.000001000.00000 54 D8 0.03782 -0.03851 0.000001000.00000 55 D9 0.08846 0.02382 0.000001000.00000 56 D10 -0.08793 0.01246 0.000001000.00000 57 D11 -0.05086 -0.10734 0.000001000.00000 58 D12 -0.00021 -0.04500 0.000001000.00000 59 D13 -0.03631 -0.01829 0.000001000.00000 60 D14 0.00076 -0.13809 0.000001000.00000 61 D15 0.05141 -0.07576 0.000001000.00000 62 D16 0.06262 0.13507 0.000001000.00000 63 D17 0.05581 0.14004 0.000001000.00000 64 D18 -0.00801 -0.13717 0.000001000.00000 65 D19 0.06375 0.16423 0.000001000.00000 66 D20 0.05694 0.16920 0.000001000.00000 67 D21 -0.00689 -0.10801 0.000001000.00000 68 D22 0.00221 0.12521 0.000001000.00000 69 D23 0.03837 0.00822 0.000001000.00000 70 D24 0.08958 0.02671 0.000001000.00000 71 D25 -0.08792 0.02610 0.000001000.00000 72 D26 -0.05176 -0.09089 0.000001000.00000 73 D27 -0.00055 -0.07240 0.000001000.00000 74 D28 -0.03586 0.00707 0.000001000.00000 75 D29 0.00030 -0.10992 0.000001000.00000 76 D30 0.05151 -0.09143 0.000001000.00000 77 D31 -0.06179 0.09878 0.000001000.00000 78 D32 -0.06420 0.12151 0.000001000.00000 79 D33 0.00698 -0.11664 0.000001000.00000 80 D34 0.00458 -0.09390 0.000001000.00000 81 D35 -0.05773 0.18171 0.000001000.00000 82 D36 -0.06014 0.20444 0.000001000.00000 83 D37 -0.06080 0.17799 0.000001000.00000 84 D38 0.00849 -0.07999 0.000001000.00000 85 D39 -0.05676 0.23965 0.000001000.00000 86 D40 -0.06404 0.15337 0.000001000.00000 87 D41 0.00525 -0.10461 0.000001000.00000 88 D42 -0.06000 0.21503 0.000001000.00000 RFO step: Lambda0=1.326505523D-04 Lambda=-2.41103190D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02163591 RMS(Int)= 0.00042969 Iteration 2 RMS(Cart)= 0.00039393 RMS(Int)= 0.00010452 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00010452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60254 0.01694 0.00000 0.02576 0.02583 2.62837 R2 5.93908 0.00067 0.00000 0.00366 0.00361 5.94270 R3 2.03295 0.00113 0.00000 0.00088 0.00088 2.03382 R4 2.03126 -0.00067 0.00000 -0.00144 -0.00144 2.02982 R5 2.60079 0.01131 0.00000 0.02540 0.02540 2.62619 R6 2.03462 -0.00084 0.00000 -0.00178 -0.00178 2.03284 R7 5.90242 0.00197 0.00000 0.03986 0.03984 5.94226 R8 2.03215 0.00131 0.00000 0.00165 0.00165 2.03380 R9 2.03084 -0.00078 0.00000 -0.00117 -0.00117 2.02967 R10 2.63757 -0.00413 0.00000 -0.01166 -0.01166 2.62591 R11 2.03059 0.00038 0.00000 -0.00032 -0.00032 2.03027 R12 2.03439 -0.00053 0.00000 -0.00115 -0.00115 2.03323 R13 2.64229 -0.01252 0.00000 -0.01867 -0.01859 2.62370 R14 2.03356 0.00001 0.00000 -0.00024 -0.00024 2.03332 R15 2.03033 0.00020 0.00000 -0.00007 -0.00007 2.03025 R16 2.03411 -0.00084 0.00000 -0.00112 -0.00112 2.03299 A1 1.01714 -0.00153 0.00000 -0.01156 -0.01151 1.00563 A2 2.03918 0.00216 0.00000 0.03364 0.03352 2.07271 A3 2.08682 -0.00057 0.00000 -0.01133 -0.01151 2.07531 A4 2.44880 0.00060 0.00000 0.00450 0.00441 2.45321 A5 1.71199 0.00054 0.00000 -0.01127 -0.01142 1.70058 A6 1.99416 -0.00127 0.00000 -0.00730 -0.00742 1.98674 A7 2.10113 0.00335 0.00000 0.00565 0.00554 2.10667 A8 2.07151 -0.00214 0.00000 -0.00743 -0.00744 2.06408 A9 2.06609 -0.00114 0.00000 -0.00444 -0.00450 2.06160 A10 1.01159 -0.00365 0.00000 -0.00302 -0.00295 1.00864 A11 2.04086 0.00366 0.00000 0.03072 0.03081 2.07167 A12 2.08802 -0.00089 0.00000 -0.01058 -0.01068 2.07734 A13 2.46387 0.00062 0.00000 -0.00345 -0.00378 2.46010 A14 1.69706 0.00074 0.00000 -0.00680 -0.00689 1.69017 A15 1.99586 -0.00144 0.00000 -0.00755 -0.00779 1.98806 A16 1.01523 0.00074 0.00000 -0.00929 -0.00928 1.00594 A17 1.70222 -0.00086 0.00000 -0.00433 -0.00420 1.69802 A18 2.45108 0.00066 0.00000 0.00097 0.00083 2.45191 A19 2.06132 0.00045 0.00000 0.01061 0.01054 2.07185 A20 2.08997 -0.00104 0.00000 -0.00889 -0.00888 2.08109 A21 1.97833 0.00036 0.00000 0.00666 0.00663 1.98496 A22 2.09269 -0.00213 0.00000 0.00597 0.00582 2.09851 A23 2.05933 0.00081 0.00000 0.00547 0.00502 2.06435 A24 2.05701 0.00115 0.00000 0.00555 0.00514 2.06214 A25 1.00014 -0.00068 0.00000 0.00854 0.00875 1.00889 A26 1.70220 -0.00131 0.00000 -0.00909 -0.00923 1.69297 A27 2.43693 0.00150 0.00000 0.01417 0.01429 2.45122 A28 2.06210 0.00056 0.00000 0.01170 0.01177 2.07387 A29 2.10397 -0.00046 0.00000 -0.02285 -0.02284 2.08113 A30 1.98189 0.00027 0.00000 0.00450 0.00441 1.98631 D1 0.75215 0.00087 0.00000 0.01024 0.01029 0.76244 D2 -2.06859 0.00086 0.00000 0.03285 0.03283 -2.03576 D3 3.09981 0.00063 0.00000 0.00195 0.00199 3.10181 D4 0.27908 0.00061 0.00000 0.02455 0.02453 0.30360 D5 -0.65749 0.00077 0.00000 0.02519 0.02516 -0.63233 D6 2.80496 0.00075 0.00000 0.04779 0.04769 2.85265 D7 -3.12164 0.00165 0.00000 -0.00814 -0.00809 -3.12973 D8 1.08936 -0.00003 0.00000 -0.02651 -0.02650 1.06287 D9 -1.37243 -0.00049 0.00000 -0.04183 -0.04187 -1.41430 D10 1.50439 0.00016 0.00000 -0.04792 -0.04789 1.45650 D11 -0.56779 -0.00152 0.00000 -0.06629 -0.06629 -0.63408 D12 -3.02959 -0.00198 0.00000 -0.08161 -0.08167 -3.11125 D13 -1.02949 0.00092 0.00000 -0.01231 -0.01222 -1.04171 D14 -3.10167 -0.00076 0.00000 -0.03069 -0.03062 -3.13229 D15 0.71972 -0.00122 0.00000 -0.04600 -0.04599 0.67373 D16 -0.74721 -0.00010 0.00000 -0.01172 -0.01183 -0.75905 D17 -3.11154 0.00087 0.00000 0.00418 0.00411 -3.10743 D18 0.63739 -0.00097 0.00000 -0.01526 -0.01532 0.62207 D19 2.07450 -0.00027 0.00000 -0.03480 -0.03487 2.03963 D20 -0.28982 0.00070 0.00000 -0.01890 -0.01893 -0.30875 D21 -2.82408 -0.00114 0.00000 -0.03834 -0.03836 -2.86244 D22 3.13032 -0.00129 0.00000 0.00990 0.00984 3.14016 D23 -1.08455 -0.00035 0.00000 0.02703 0.02700 -1.05755 D24 1.39326 -0.00016 0.00000 0.03521 0.03519 1.42845 D25 -1.50735 0.00017 0.00000 0.05980 0.05973 -1.44762 D26 0.56096 0.00111 0.00000 0.07693 0.07690 0.63785 D27 3.03877 0.00130 0.00000 0.08511 0.08508 3.12386 D28 1.02601 -0.00055 0.00000 0.01750 0.01750 1.04351 D29 3.09432 0.00039 0.00000 0.03463 0.03467 3.12899 D30 -0.71105 0.00058 0.00000 0.04281 0.04285 -0.66819 D31 0.77152 -0.00139 0.00000 -0.00579 -0.00582 0.76570 D32 -1.95752 -0.00122 0.00000 -0.05202 -0.05207 -2.00960 D33 -0.64195 -0.00040 0.00000 0.01351 0.01358 -0.62837 D34 2.91219 -0.00022 0.00000 -0.03272 -0.03267 2.87952 D35 3.10428 -0.00013 0.00000 -0.00369 -0.00362 3.10065 D36 0.37523 0.00004 0.00000 -0.04991 -0.04987 0.32536 D37 -0.76055 0.00234 0.00000 -0.00172 -0.00168 -0.76223 D38 0.64259 -0.00030 0.00000 -0.01715 -0.01715 0.62545 D39 -3.06871 0.00051 0.00000 -0.02822 -0.02814 -3.09685 D40 1.96903 0.00209 0.00000 0.04443 0.04448 2.01352 D41 -2.91101 -0.00055 0.00000 0.02900 0.02902 -2.88199 D42 -0.33912 0.00026 0.00000 0.01793 0.01802 -0.32110 Item Value Threshold Converged? Maximum Force 0.016939 0.000450 NO RMS Force 0.002840 0.000300 NO Maximum Displacement 0.067448 0.001800 NO RMS Displacement 0.021647 0.001200 NO Predicted change in Energy=-1.220310D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.511980 -0.086921 0.424882 2 6 0 -1.105671 0.493017 -0.772245 3 6 0 -0.135427 -0.113328 -1.561103 4 6 0 0.142672 0.108346 1.563231 5 6 0 1.109982 -0.498692 0.771570 6 6 0 1.512310 0.093427 -0.418048 7 1 0 -2.238479 0.428004 1.029343 8 1 0 -1.299389 1.540458 -0.922387 9 1 0 1.284572 -1.552813 0.898435 10 1 0 1.570173 1.164990 -0.469645 11 1 0 2.231808 -0.410717 -1.038961 12 1 0 -1.575055 -1.157334 0.488173 13 1 0 0.177733 0.379485 -2.465183 14 1 0 -0.104176 -1.185497 -1.616554 15 1 0 0.125564 1.180755 1.625861 16 1 0 -0.184635 -0.383181 2.462630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390874 0.000000 3 C 2.416554 1.389721 0.000000 4 C 2.017880 2.675963 3.144509 0.000000 5 C 2.676647 2.876799 2.672249 1.389572 0.000000 6 C 3.144740 2.671882 2.016026 2.408650 1.388403 7 H 1.076254 2.129132 3.380278 2.461117 3.483878 8 H 2.123368 1.075733 2.120796 3.210729 3.582275 9 H 3.192773 3.562283 3.183998 2.122579 1.075987 10 H 3.444871 2.775474 2.394671 2.699415 2.126083 11 H 4.032819 3.467944 2.442309 3.377176 2.131726 12 H 1.074136 2.128999 2.713302 2.389201 2.779127 13 H 3.380110 2.127452 1.076241 4.037680 3.480928 14 H 2.712240 2.129146 1.074057 3.441801 2.765686 15 H 2.393931 2.782056 3.449566 1.074372 2.125896 16 H 2.449904 3.475694 4.033072 1.075940 2.132853 6 7 8 9 10 6 C 0.000000 7 H 4.034266 0.000000 8 H 3.202173 2.434891 0.000000 9 H 2.120164 4.043843 4.422734 0.000000 10 H 1.074364 4.158840 2.929222 3.056087 0.000000 11 H 1.075812 4.996479 4.036091 2.440315 1.801315 12 H 3.452168 1.801748 3.056756 2.915851 4.025303 13 H 2.460424 4.248782 2.431043 4.033955 2.556966 14 H 2.384343 3.762900 3.056344 2.896327 3.105421 15 H 2.698687 2.551698 2.941674 3.056934 2.545249 16 H 3.377141 2.632604 4.049864 2.444037 3.751590 11 12 13 14 15 11 H 0.000000 12 H 4.169146 0.000000 13 H 2.622547 3.762498 0.000000 14 H 2.527987 2.567909 1.802447 0.000000 15 H 3.751043 3.106943 4.169100 4.020596 0.000000 16 H 4.254538 2.535954 4.999631 4.158116 1.800638 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 -0.974423 -1.209758 -0.253408 2 6 0 -1.411001 0.000430 0.275151 3 6 0 -0.973713 1.206790 -0.258513 4 6 0 0.978317 -1.204368 0.255136 5 6 0 1.411756 0.002631 -0.279836 6 6 0 0.974269 1.204272 0.260837 7 1 0 -1.303659 -2.124916 0.207472 8 1 0 -1.817336 0.004249 1.271183 9 1 0 1.790507 0.007103 -1.286948 10 1 0 0.823693 1.270215 1.322550 11 1 0 1.286858 2.128869 -0.191691 12 1 0 -0.821662 -1.288289 -1.313722 13 1 0 -1.306920 2.123848 0.195661 14 1 0 -0.811133 1.279595 -1.317695 15 1 0 0.831215 -1.275017 1.317043 16 1 0 1.297212 -2.125649 -0.200050 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5897439 4.0426204 2.4748237 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 231.8375467465 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-ts-QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999329 -0.000650 0.000318 -0.036617 Ang= -4.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724649. 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) = -231.619275503 A.U. after 12 cycles NFock= 12 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 0.000571296 0.000879328 -0.001472781 2 6 -0.001043356 -0.001037751 0.000036165 3 6 -0.001131440 0.000793355 0.000510881 4 6 -0.000330295 0.000228623 0.000430860 5 6 -0.000649219 -0.000554123 0.000215739 6 6 0.000707967 0.000308257 -0.001145384 7 1 0.000209955 -0.000198569 0.000196974 8 1 0.000343895 0.000161992 0.000436672 9 1 0.000217794 0.000170895 0.000365833 10 1 -0.000054995 -0.000065044 -0.000130629 11 1 0.000582191 -0.000057973 0.000528570 12 1 0.000146230 -0.000066632 0.000023364 13 1 0.000474192 -0.000299815 0.000136368 14 1 -0.000287848 -0.000051357 -0.000150407 15 1 -0.000155199 0.000000705 -0.000024913 16 1 0.000398833 -0.000211889 0.000042689 ------------------------------------------------------------------- Cartesian Forces: Max 0.001472781 RMS 0.000513335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001748810 RMS 0.000340732 Search for a saddle point. Step number 37 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 25 26 27 28 29 30 31 32 33 35 36 37 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 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16265 0.00376 0.00902 0.01501 0.01525 Eigenvalues --- 0.01813 0.02101 0.02268 0.02907 0.03143 Eigenvalues --- 0.03380 0.03507 0.05122 0.05950 0.07524 Eigenvalues --- 0.08507 0.08607 0.09340 0.10691 0.11960 Eigenvalues --- 0.12594 0.12635 0.14948 0.15196 0.15521 Eigenvalues --- 0.16490 0.19967 0.27518 0.34433 0.34439 Eigenvalues --- 0.34443 0.34450 0.34451 0.34459 0.34472 Eigenvalues --- 0.34599 0.34605 0.34727 0.37495 0.41064 Eigenvalues --- 0.47428 0.504001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 D39 A25 A10 D42 1 0.23587 0.23535 -0.21459 -0.21319 0.21241 A1 D36 D3 D35 D37 1 0.21049 0.20865 0.18980 0.18758 0.17369 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02926 0.15662 0.00046 -0.16265 2 R2 -0.65794 -0.03596 0.00070 0.00376 3 R3 0.00178 0.00602 -0.00066 0.00902 4 R4 0.00131 0.00478 0.00019 0.01501 5 R5 -0.02945 -0.16010 -0.00010 0.01525 6 R6 0.00000 -0.00206 0.00016 0.01813 7 R7 0.65793 -0.14698 0.00011 0.02101 8 R8 -0.00178 0.00159 -0.00007 0.02268 9 R9 -0.00131 -0.00889 -0.00038 0.02907 10 R10 -0.02965 0.14934 0.00003 0.03143 11 R11 -0.00131 0.00460 -0.00020 0.03380 12 R12 -0.00178 0.00329 0.00029 0.03507 13 R13 0.02973 -0.16502 -0.00023 0.05122 14 R14 0.00000 -0.00022 0.00013 0.05950 15 R15 0.00131 -0.00826 0.00006 0.07524 16 R16 0.00178 -0.00135 -0.00009 0.08507 17 A1 0.07341 0.21049 -0.00035 0.08607 18 A2 -0.00119 -0.10067 0.00020 0.09340 19 A3 -0.01455 -0.03404 -0.00031 0.10691 20 A4 -0.01375 0.01044 -0.00009 0.11960 21 A5 0.00673 0.02368 -0.00033 0.12594 22 A6 -0.01690 -0.01679 -0.00029 0.12635 23 A7 0.00003 -0.02076 -0.00004 0.14948 24 A8 0.01015 0.01102 -0.00003 0.15196 25 A9 -0.01020 0.01484 -0.00024 0.15521 26 A10 -0.07321 -0.21319 -0.00035 0.16490 27 A11 0.00156 0.10498 0.00132 0.19967 28 A12 0.01401 0.01088 -0.00035 0.27518 29 A13 0.01368 0.04255 -0.00003 0.34433 30 A14 -0.00643 -0.07767 -0.00003 0.34439 31 A15 0.01685 0.03098 -0.00005 0.34443 32 A16 -0.07382 0.23587 -0.00003 0.34450 33 A17 -0.00713 0.01357 0.00000 0.34451 34 A18 0.01476 0.01453 -0.00003 0.34459 35 A19 0.01410 -0.04790 0.00010 0.34472 36 A20 0.00131 -0.10092 -0.00002 0.34599 37 A21 0.01693 -0.01436 -0.00013 0.34605 38 A22 -0.00012 -0.01159 0.00005 0.34727 39 A23 -0.01079 -0.00256 -0.00013 0.37495 40 A24 0.01091 0.00671 -0.00123 0.41064 41 A25 0.07386 -0.21459 -0.00139 0.47428 42 A26 0.00689 -0.06825 0.00163 0.50400 43 A27 -0.01489 0.01152 0.000001000.00000 44 A28 -0.01385 0.01840 0.000001000.00000 45 A29 -0.00116 0.11466 0.000001000.00000 46 A30 -0.01697 0.03040 0.000001000.00000 47 D1 0.06110 0.11033 0.000001000.00000 48 D2 0.06313 0.09065 0.000001000.00000 49 D3 0.05613 0.18980 0.000001000.00000 50 D4 0.05815 0.17011 0.000001000.00000 51 D5 -0.00832 -0.08900 0.000001000.00000 52 D6 -0.00629 -0.10868 0.000001000.00000 53 D7 0.00024 0.07350 0.000001000.00000 54 D8 0.03757 -0.04030 0.000001000.00000 55 D9 0.08877 0.01294 0.000001000.00000 56 D10 -0.08852 0.00338 0.000001000.00000 57 D11 -0.05120 -0.11041 0.000001000.00000 58 D12 0.00001 -0.05717 0.000001000.00000 59 D13 -0.03713 -0.02730 0.000001000.00000 60 D14 0.00020 -0.14109 0.000001000.00000 61 D15 0.05140 -0.08786 0.000001000.00000 62 D16 0.06124 0.13502 0.000001000.00000 63 D17 0.05632 0.15212 0.000001000.00000 64 D18 -0.00825 -0.12549 0.000001000.00000 65 D19 0.06311 0.15396 0.000001000.00000 66 D20 0.05819 0.17106 0.000001000.00000 67 D21 -0.00637 -0.10654 0.000001000.00000 68 D22 0.00050 0.11851 0.000001000.00000 69 D23 0.03774 0.00213 0.000001000.00000 70 D24 0.08902 0.02318 0.000001000.00000 71 D25 -0.08867 0.02413 0.000001000.00000 72 D26 -0.05142 -0.09225 0.000001000.00000 73 D27 -0.00015 -0.07121 0.000001000.00000 74 D28 -0.03722 0.00588 0.000001000.00000 75 D29 0.00003 -0.11050 0.000001000.00000 76 D30 0.05130 -0.08945 0.000001000.00000 77 D31 -0.06151 0.09615 0.000001000.00000 78 D32 -0.06376 0.11722 0.000001000.00000 79 D33 0.00808 -0.11575 0.000001000.00000 80 D34 0.00582 -0.09468 0.000001000.00000 81 D35 -0.05671 0.18758 0.000001000.00000 82 D36 -0.05896 0.20865 0.000001000.00000 83 D37 -0.06149 0.17369 0.000001000.00000 84 D38 0.00811 -0.07802 0.000001000.00000 85 D39 -0.05682 0.23535 0.000001000.00000 86 D40 -0.06370 0.15074 0.000001000.00000 87 D41 0.00591 -0.10096 0.000001000.00000 88 D42 -0.05902 0.21241 0.000001000.00000 RFO step: Lambda0=1.273189157D-06 Lambda=-2.11788204D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01683603 RMS(Int)= 0.00022603 Iteration 2 RMS(Cart)= 0.00021561 RMS(Int)= 0.00005772 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005772 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62837 -0.00175 0.00000 -0.01046 -0.01047 2.61790 R2 5.94270 0.00049 0.00000 0.01623 0.01618 5.95888 R3 2.03382 -0.00013 0.00000 -0.00155 -0.00155 2.03227 R4 2.02982 0.00006 0.00000 0.00057 0.00057 2.03039 R5 2.62619 -0.00115 0.00000 -0.00413 -0.00410 2.62209 R6 2.03284 0.00003 0.00000 0.00029 0.00029 2.03314 R7 5.94226 0.00036 0.00000 0.00888 0.00891 5.95117 R8 2.03380 -0.00011 0.00000 -0.00147 -0.00147 2.03234 R9 2.02967 0.00005 0.00000 0.00084 0.00084 2.03052 R10 2.62591 0.00031 0.00000 -0.00140 -0.00136 2.62455 R11 2.03027 0.00000 0.00000 -0.00066 -0.00066 2.02961 R12 2.03323 0.00001 0.00000 0.00027 0.00027 2.03350 R13 2.62370 0.00094 0.00000 0.00633 0.00633 2.63003 R14 2.03332 -0.00009 0.00000 -0.00050 -0.00050 2.03282 R15 2.03025 -0.00006 0.00000 -0.00074 -0.00074 2.02952 R16 2.03299 0.00011 0.00000 0.00095 0.00095 2.03394 A1 1.00563 0.00083 0.00000 0.00293 0.00291 1.00854 A2 2.07271 -0.00060 0.00000 0.00740 0.00749 2.08020 A3 2.07531 0.00024 0.00000 0.00004 -0.00001 2.07530 A4 2.45321 -0.00026 0.00000 -0.00679 -0.00684 2.44637 A5 1.70058 -0.00016 0.00000 -0.00516 -0.00520 1.69538 A6 1.98674 0.00022 0.00000 0.00090 0.00077 1.98751 A7 2.10667 -0.00018 0.00000 -0.01084 -0.01092 2.09575 A8 2.06408 -0.00019 0.00000 0.00121 0.00123 2.06530 A9 2.06160 0.00027 0.00000 0.00606 0.00606 2.06765 A10 1.00864 -0.00005 0.00000 0.00222 0.00223 1.01087 A11 2.07167 0.00011 0.00000 0.01813 0.01809 2.08976 A12 2.07734 -0.00004 0.00000 -0.00837 -0.00841 2.06893 A13 2.46010 -0.00002 0.00000 0.00331 0.00312 2.46322 A14 1.69017 0.00006 0.00000 -0.01286 -0.01290 1.67727 A15 1.98806 -0.00006 0.00000 -0.00280 -0.00284 1.98522 A16 1.00594 0.00067 0.00000 0.00175 0.00180 1.00774 A17 1.69802 -0.00018 0.00000 0.00860 0.00857 1.70659 A18 2.45191 -0.00007 0.00000 -0.01042 -0.01047 2.44144 A19 2.07185 0.00003 0.00000 0.00840 0.00840 2.08025 A20 2.08109 -0.00042 0.00000 -0.01164 -0.01175 2.06934 A21 1.98496 0.00017 0.00000 0.00345 0.00352 1.98848 A22 2.09851 0.00026 0.00000 0.01389 0.01382 2.11233 A23 2.06435 -0.00027 0.00000 -0.00395 -0.00419 2.06015 A24 2.06214 0.00011 0.00000 0.00076 0.00055 2.06269 A25 1.00889 -0.00025 0.00000 -0.00098 -0.00096 1.00793 A26 1.69297 -0.00011 0.00000 -0.00843 -0.00841 1.68455 A27 2.45122 0.00045 0.00000 0.01253 0.01253 2.46375 A28 2.07387 -0.00014 0.00000 0.00525 0.00524 2.07911 A29 2.08113 0.00021 0.00000 -0.00691 -0.00682 2.07431 A30 1.98631 -0.00016 0.00000 0.00091 0.00088 1.98718 D1 0.76244 0.00006 0.00000 0.00991 0.00992 0.77236 D2 -2.03576 0.00032 0.00000 0.02028 0.02026 -2.01550 D3 3.10181 0.00009 0.00000 -0.00036 -0.00037 3.10144 D4 0.30360 0.00035 0.00000 0.01002 0.00997 0.31357 D5 -0.63233 -0.00010 0.00000 0.01499 0.01503 -0.61730 D6 2.85265 0.00016 0.00000 0.02536 0.02537 2.87802 D7 -3.12973 -0.00020 0.00000 -0.01222 -0.01217 3.14128 D8 1.06287 -0.00016 0.00000 -0.02427 -0.02426 1.03861 D9 -1.41430 -0.00034 0.00000 -0.03040 -0.03042 -1.44472 D10 1.45650 -0.00029 0.00000 -0.03106 -0.03098 1.42552 D11 -0.63408 -0.00025 0.00000 -0.04311 -0.04307 -0.67715 D12 -3.11125 -0.00043 0.00000 -0.04923 -0.04922 3.12271 D13 -1.04171 0.00002 0.00000 -0.00942 -0.00940 -1.05111 D14 -3.13229 0.00006 0.00000 -0.02147 -0.02149 3.12941 D15 0.67373 -0.00011 0.00000 -0.02759 -0.02765 0.64608 D16 -0.75905 0.00023 0.00000 -0.00430 -0.00429 -0.76334 D17 -3.10743 0.00030 0.00000 -0.00232 -0.00240 -3.10983 D18 0.62207 0.00031 0.00000 -0.01409 -0.01408 0.60799 D19 2.03963 -0.00011 0.00000 -0.01558 -0.01558 2.02405 D20 -0.30875 -0.00005 0.00000 -0.01360 -0.01368 -0.32243 D21 -2.86244 -0.00004 0.00000 -0.02537 -0.02536 -2.88780 D22 3.14016 0.00008 0.00000 0.02478 0.02475 -3.11827 D23 -1.05755 0.00010 0.00000 0.02887 0.02888 -1.02867 D24 1.42845 -0.00002 0.00000 0.03700 0.03694 1.46539 D25 -1.44762 0.00022 0.00000 0.05584 0.05585 -1.39177 D26 0.63785 0.00023 0.00000 0.05993 0.05998 0.69783 D27 3.12386 0.00012 0.00000 0.06805 0.06803 -3.09129 D28 1.04351 0.00016 0.00000 0.02689 0.02688 1.07039 D29 3.12899 0.00017 0.00000 0.03098 0.03100 -3.12319 D30 -0.66819 0.00005 0.00000 0.03910 0.03906 -0.62913 D31 0.76570 0.00023 0.00000 0.00325 0.00322 0.76892 D32 -2.00960 -0.00011 0.00000 -0.02923 -0.02924 -2.03883 D33 -0.62837 0.00005 0.00000 -0.00339 -0.00345 -0.63182 D34 2.87952 -0.00029 0.00000 -0.03588 -0.03591 2.84362 D35 3.10065 0.00039 0.00000 -0.00494 -0.00490 3.09575 D36 0.32536 0.00005 0.00000 -0.03743 -0.03736 0.28800 D37 -0.76223 0.00009 0.00000 0.00357 0.00356 -0.75867 D38 0.62545 -0.00012 0.00000 -0.01248 -0.01253 0.61292 D39 -3.09685 -0.00032 0.00000 -0.01354 -0.01355 -3.11040 D40 2.01352 0.00035 0.00000 0.03504 0.03509 2.04861 D41 -2.88199 0.00014 0.00000 0.01900 0.01900 -2.86299 D42 -0.32110 -0.00006 0.00000 0.01793 0.01798 -0.30312 Item Value Threshold Converged? Maximum Force 0.001749 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.058668 0.001800 NO RMS Displacement 0.016849 0.001200 NO Predicted change in Energy=-1.088346D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.516499 -0.081306 0.413016 2 6 0 -1.110840 0.503768 -0.775380 3 6 0 -0.150840 -0.115266 -1.563098 4 6 0 0.139037 0.102700 1.565174 5 6 0 1.110343 -0.491991 0.770308 6 6 0 1.518672 0.095292 -0.423568 7 1 0 -2.233915 0.428942 1.030682 8 1 0 -1.284963 1.556689 -0.911674 9 1 0 1.313173 -1.538136 0.917334 10 1 0 1.564592 1.166199 -0.490416 11 1 0 2.252879 -0.410405 -1.026617 12 1 0 -1.577060 -1.152501 0.470395 13 1 0 0.181381 0.358124 -2.469827 14 1 0 -0.135222 -1.188849 -1.604702 15 1 0 0.106912 1.173638 1.639906 16 1 0 -0.177649 -0.406897 2.458468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385336 0.000000 3 C 2.402332 1.387552 0.000000 4 C 2.025370 2.683513 3.149226 0.000000 5 C 2.682651 2.883460 2.679046 1.388850 0.000000 6 C 3.153303 2.684206 2.032273 2.420443 1.391753 7 H 1.075431 2.128088 3.370914 2.454183 3.478502 8 H 2.119302 1.075889 2.122738 3.205719 3.572624 9 H 3.222380 3.593118 3.212544 2.119112 1.075721 10 H 3.444645 2.770913 2.394892 2.718214 2.131985 11 H 4.048340 3.494773 2.480481 3.383635 2.130958 12 H 1.074439 2.124275 2.691664 2.391455 2.783587 13 H 3.374415 2.135930 1.075465 4.043299 3.476225 14 H 2.684355 2.122395 1.074503 3.433865 2.770869 15 H 2.390733 2.786621 3.462217 1.074023 2.130116 16 H 2.466253 3.486822 4.032215 1.076082 2.125100 6 7 8 9 10 6 C 0.000000 7 H 4.038326 0.000000 8 H 3.199109 2.438252 0.000000 9 H 2.123285 4.057595 4.435485 0.000000 10 H 1.073973 4.157637 2.906872 3.059150 0.000000 11 H 1.076316 5.006826 4.049567 2.435933 1.801924 12 H 3.455389 1.801762 3.055347 2.949901 4.021132 13 H 2.458578 4.253497 2.452460 4.043466 2.546434 14 H 2.404051 3.737247 3.056169 2.929252 3.110828 15 H 2.722834 2.530848 2.931656 3.054651 2.581310 16 H 3.381691 2.639210 4.054586 2.424324 3.769078 11 12 13 14 15 11 H 0.000000 12 H 4.178538 0.000000 13 H 2.639053 3.744196 0.000000 14 H 2.577437 2.527102 1.800501 0.000000 15 H 3.771566 3.100716 4.190527 4.020878 0.000000 16 H 4.248917 2.542973 5.000225 4.137946 1.802528 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 -1.004182 -1.184770 -0.251032 2 6 0 -1.415038 0.025901 0.282474 3 6 0 -0.960734 1.217128 -0.265146 4 6 0 0.958040 -1.226547 0.249032 5 6 0 1.413864 -0.023235 -0.273626 6 6 0 1.001848 1.193465 0.261965 7 1 0 -1.335314 -2.099376 0.207660 8 1 0 -1.799105 0.036999 1.287415 9 1 0 1.826321 -0.027382 -1.267124 10 1 0 0.833723 1.268689 1.320027 11 1 0 1.354064 2.105193 -0.188760 12 1 0 -0.853226 -1.260232 -1.312133 13 1 0 -1.259825 2.153298 0.171612 14 1 0 -0.801109 1.266292 -1.326589 15 1 0 0.803441 -1.312417 1.308395 16 1 0 1.268243 -2.142723 -0.222506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5940480 4.0130159 2.4645847 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 231.5877540234 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-ts-QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.000213 -0.000066 0.009206 Ang= 1.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.619190866 A.U. after 12 cycles NFock= 12 Conv=0.33D-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 -0.000967720 -0.001753971 0.004001204 2 6 0.001439621 0.001489384 -0.001974277 3 6 0.001982780 -0.001229916 -0.001021188 4 6 0.000051949 0.000176868 -0.000652541 5 6 0.002086577 0.001443399 -0.001582898 6 6 -0.002026881 -0.001364312 0.002800172 7 1 -0.000491737 0.000016944 0.000041125 8 1 -0.000036620 -0.000132586 -0.000279075 9 1 -0.000473575 -0.000290898 -0.000767774 10 1 0.000039586 0.000058179 0.000379383 11 1 -0.000758020 -0.000034233 -0.000376782 12 1 -0.000326486 0.000203994 -0.000159332 13 1 -0.000606597 0.000705094 -0.000101336 14 1 0.000332670 0.000180263 -0.000207917 15 1 0.000108608 0.000055623 -0.000226087 16 1 -0.000354154 0.000476168 0.000127324 ------------------------------------------------------------------- Cartesian Forces: Max 0.004001204 RMS 0.001133638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004752386 RMS 0.000759682 Search for a saddle point. Step number 38 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 25 26 27 28 29 30 31 32 33 35 36 37 38 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 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16309 0.00643 0.00909 0.01391 0.01476 Eigenvalues --- 0.01606 0.02149 0.02270 0.02908 0.03155 Eigenvalues --- 0.03386 0.03460 0.05168 0.05957 0.07523 Eigenvalues --- 0.08401 0.08598 0.09369 0.10734 0.11978 Eigenvalues --- 0.12580 0.12649 0.15094 0.15149 0.15592 Eigenvalues --- 0.16596 0.20275 0.27643 0.34434 0.34439 Eigenvalues --- 0.34443 0.34451 0.34451 0.34459 0.34474 Eigenvalues --- 0.34600 0.34610 0.34733 0.37520 0.41736 Eigenvalues --- 0.47809 0.516611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 D39 A25 A10 D42 1 0.23526 0.23124 -0.21521 -0.21198 0.21165 A1 D36 D3 D35 D4 1 0.21014 0.20300 0.19422 0.18508 0.17435 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02964 0.15249 0.00016 -0.16309 2 R2 -0.65799 -0.03183 -0.00079 0.00643 3 R3 0.00177 0.00572 0.00039 0.00909 4 R4 0.00130 0.00493 -0.00018 0.01391 5 R5 -0.03014 -0.16308 -0.00032 0.01476 6 R6 -0.00001 -0.00211 -0.00008 0.01606 7 R7 0.65745 -0.15131 0.00019 0.02149 8 R8 -0.00178 0.00104 0.00010 0.02270 9 R9 -0.00131 -0.00895 0.00046 0.02908 10 R10 -0.02908 0.15187 -0.00002 0.03155 11 R11 -0.00131 0.00438 0.00019 0.03386 12 R12 -0.00178 0.00351 -0.00017 0.03460 13 R13 0.02965 -0.16331 0.00068 0.05168 14 R14 -0.00001 -0.00047 0.00005 0.05957 15 R15 0.00130 -0.00878 -0.00013 0.07523 16 R16 0.00177 -0.00118 0.00003 0.08401 17 A1 0.07408 0.21014 -0.00017 0.08598 18 A2 -0.00107 -0.10159 -0.00051 0.09369 19 A3 -0.01375 -0.03345 0.00031 0.10734 20 A4 -0.01512 0.00796 0.00032 0.11978 21 A5 0.00697 0.02682 0.00007 0.12580 22 A6 -0.01696 -0.01421 -0.00044 0.12649 23 A7 0.00020 -0.02094 0.00024 0.15094 24 A8 0.01019 0.01012 0.00014 0.15149 25 A9 -0.01044 0.01609 0.00036 0.15592 26 A10 -0.07426 -0.21198 -0.00101 0.16596 27 A11 0.00206 0.10359 -0.00162 0.20275 28 A12 0.01305 0.00842 0.00099 0.27643 29 A13 0.01555 0.04747 0.00009 0.34434 30 A14 -0.00682 -0.08131 0.00000 0.34439 31 A15 0.01683 0.03031 0.00008 0.34443 32 A16 -0.07387 0.23526 0.00003 0.34451 33 A17 -0.00635 0.01481 0.00002 0.34451 34 A18 0.01378 0.01557 0.00006 0.34459 35 A19 0.01483 -0.04844 -0.00022 0.34474 36 A20 0.00051 -0.10154 0.00005 0.34600 37 A21 0.01693 -0.01435 0.00025 0.34610 38 A22 -0.00009 -0.01061 -0.00024 0.34733 39 A23 -0.00979 -0.00197 0.00046 0.37520 40 A24 0.00989 0.00685 0.00353 0.41736 41 A25 0.07351 -0.21521 0.00198 0.47809 42 A26 0.00589 -0.06480 -0.00517 0.51661 43 A27 -0.01365 0.00927 0.000001000.00000 44 A28 -0.01380 0.01561 0.000001000.00000 45 A29 -0.00174 0.11770 0.000001000.00000 46 A30 -0.01667 0.02997 0.000001000.00000 47 D1 0.06168 0.11404 0.000001000.00000 48 D2 0.06396 0.09417 0.000001000.00000 49 D3 0.05677 0.19422 0.000001000.00000 50 D4 0.05905 0.17435 0.000001000.00000 51 D5 -0.00815 -0.08951 0.000001000.00000 52 D6 -0.00586 -0.10938 0.000001000.00000 53 D7 -0.00112 0.07465 0.000001000.00000 54 D8 0.03699 -0.03864 0.000001000.00000 55 D9 0.08864 0.01397 0.000001000.00000 56 D10 -0.08930 0.00846 0.000001000.00000 57 D11 -0.05119 -0.10483 0.000001000.00000 58 D12 0.00046 -0.05222 0.000001000.00000 59 D13 -0.03824 -0.02857 0.000001000.00000 60 D14 -0.00013 -0.14187 0.000001000.00000 61 D15 0.05152 -0.08926 0.000001000.00000 62 D16 0.06197 0.13780 0.000001000.00000 63 D17 0.05780 0.15329 0.000001000.00000 64 D18 -0.00773 -0.12381 0.000001000.00000 65 D19 0.06380 0.15649 0.000001000.00000 66 D20 0.05964 0.17198 0.000001000.00000 67 D21 -0.00589 -0.10512 0.000001000.00000 68 D22 0.00053 0.11895 0.000001000.00000 69 D23 0.03744 0.00344 0.000001000.00000 70 D24 0.08872 0.02917 0.000001000.00000 71 D25 -0.08887 0.02394 0.000001000.00000 72 D26 -0.05195 -0.09157 0.000001000.00000 73 D27 -0.00067 -0.06584 0.000001000.00000 74 D28 -0.03742 0.00439 0.000001000.00000 75 D29 -0.00051 -0.11112 0.000001000.00000 76 D30 0.05077 -0.08538 0.000001000.00000 77 D31 -0.06106 0.09454 0.000001000.00000 78 D32 -0.06293 0.11246 0.000001000.00000 79 D33 0.00839 -0.12015 0.000001000.00000 80 D34 0.00652 -0.10224 0.000001000.00000 81 D35 -0.05612 0.18508 0.000001000.00000 82 D36 -0.05799 0.20300 0.000001000.00000 83 D37 -0.06105 0.16965 0.000001000.00000 84 D38 0.00861 -0.08079 0.000001000.00000 85 D39 -0.05642 0.23124 0.000001000.00000 86 D40 -0.06283 0.15007 0.000001000.00000 87 D41 0.00683 -0.10038 0.000001000.00000 88 D42 -0.05820 0.21165 0.000001000.00000 RFO step: Lambda0=1.565513202D-07 Lambda=-2.60268744D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01390378 RMS(Int)= 0.00014329 Iteration 2 RMS(Cart)= 0.00012933 RMS(Int)= 0.00004322 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61790 0.00475 0.00000 0.00720 0.00721 2.62512 R2 5.95888 -0.00091 0.00000 -0.01146 -0.01152 5.94736 R3 2.03227 0.00036 0.00000 0.00104 0.00104 2.03331 R4 2.03039 -0.00019 0.00000 -0.00035 -0.00035 2.03005 R5 2.62209 0.00193 0.00000 0.00313 0.00318 2.62527 R6 2.03314 -0.00009 0.00000 -0.00005 -0.00005 2.03309 R7 5.95117 -0.00042 0.00000 -0.00533 -0.00531 5.94587 R8 2.03234 0.00021 0.00000 0.00096 0.00096 2.03329 R9 2.03052 -0.00017 0.00000 -0.00048 -0.00048 2.03004 R10 2.62455 -0.00015 0.00000 0.00098 0.00103 2.62558 R11 2.02961 0.00004 0.00000 0.00047 0.00047 2.03008 R12 2.03350 -0.00002 0.00000 -0.00017 -0.00017 2.03333 R13 2.63003 -0.00352 0.00000 -0.00440 -0.00440 2.62564 R14 2.03282 0.00009 0.00000 0.00021 0.00021 2.03303 R15 2.02952 0.00004 0.00000 0.00049 0.00049 2.03001 R16 2.03394 -0.00029 0.00000 -0.00054 -0.00054 2.03340 A1 1.00854 -0.00133 0.00000 -0.00019 -0.00021 1.00833 A2 2.08020 0.00099 0.00000 -0.00389 -0.00384 2.07636 A3 2.07530 -0.00036 0.00000 -0.00114 -0.00117 2.07413 A4 2.44637 0.00039 0.00000 0.00929 0.00929 2.45566 A5 1.69538 0.00040 0.00000 -0.00141 -0.00142 1.69395 A6 1.98751 -0.00046 0.00000 -0.00081 -0.00087 1.98663 A7 2.09575 0.00065 0.00000 0.00703 0.00704 2.10279 A8 2.06530 -0.00001 0.00000 -0.00257 -0.00257 2.06274 A9 2.06765 -0.00055 0.00000 -0.00480 -0.00481 2.06284 A10 1.01087 -0.00044 0.00000 -0.00301 -0.00302 1.00785 A11 2.08976 0.00014 0.00000 -0.01249 -0.01262 2.07714 A12 2.06893 0.00007 0.00000 0.00564 0.00562 2.07455 A13 2.46322 -0.00024 0.00000 -0.00975 -0.00987 2.45335 A14 1.67727 0.00046 0.00000 0.01804 0.01804 1.69531 A15 1.98522 -0.00011 0.00000 0.00124 0.00127 1.98649 A16 1.00774 -0.00081 0.00000 0.00067 0.00072 1.00846 A17 1.70659 0.00000 0.00000 -0.01365 -0.01367 1.69292 A18 2.44144 0.00035 0.00000 0.01514 0.01511 2.45655 A19 2.08025 0.00004 0.00000 -0.00651 -0.00652 2.07373 A20 2.06934 0.00044 0.00000 0.00758 0.00745 2.07679 A21 1.98848 -0.00021 0.00000 -0.00191 -0.00183 1.98664 A22 2.11233 -0.00061 0.00000 -0.00944 -0.00943 2.10290 A23 2.06015 0.00056 0.00000 0.00287 0.00275 2.06291 A24 2.06269 -0.00013 0.00000 0.00032 0.00021 2.06290 A25 1.00793 0.00028 0.00000 -0.00026 -0.00029 1.00764 A26 1.68455 0.00005 0.00000 0.00987 0.00991 1.69447 A27 2.46375 -0.00049 0.00000 -0.00926 -0.00925 2.45450 A28 2.07911 -0.00003 0.00000 -0.00477 -0.00478 2.07433 A29 2.07431 -0.00022 0.00000 0.00347 0.00351 2.07782 A30 1.98718 0.00030 0.00000 -0.00106 -0.00107 1.98611 D1 0.77236 0.00003 0.00000 -0.00968 -0.00967 0.76269 D2 -2.01550 -0.00016 0.00000 -0.00757 -0.00758 -2.02308 D3 3.10144 -0.00006 0.00000 0.00271 0.00269 3.10413 D4 0.31357 -0.00026 0.00000 0.00481 0.00478 0.31835 D5 -0.61730 0.00012 0.00000 -0.00848 -0.00845 -0.62575 D6 2.87802 -0.00008 0.00000 -0.00637 -0.00637 2.87166 D7 3.14128 0.00016 0.00000 -0.00063 -0.00060 3.14068 D8 1.03861 0.00030 0.00000 0.01163 0.01164 1.05025 D9 -1.44472 0.00036 0.00000 0.00927 0.00926 -1.43546 D10 1.42552 0.00022 0.00000 0.01021 0.01026 1.43577 D11 -0.67715 0.00036 0.00000 0.02247 0.02250 -0.65465 D12 3.12271 0.00042 0.00000 0.02011 0.02012 -3.14036 D13 -1.05111 -0.00024 0.00000 -0.00104 -0.00103 -1.05213 D14 3.12941 -0.00011 0.00000 0.01122 0.01121 3.14062 D15 0.64608 -0.00004 0.00000 0.00886 0.00883 0.65491 D16 -0.76334 -0.00054 0.00000 0.00000 -0.00001 -0.76335 D17 -3.10983 -0.00013 0.00000 0.00823 0.00814 -3.10169 D18 0.60799 -0.00027 0.00000 0.01830 0.01832 0.62631 D19 2.02405 -0.00024 0.00000 -0.00166 -0.00165 2.02241 D20 -0.32243 0.00018 0.00000 0.00658 0.00650 -0.31593 D21 -2.88780 0.00003 0.00000 0.01665 0.01668 -2.87112 D22 -3.11827 -0.00045 0.00000 -0.02415 -0.02417 3.14075 D23 -1.02867 -0.00025 0.00000 -0.02324 -0.02323 -1.05190 D24 1.46539 -0.00010 0.00000 -0.02990 -0.02997 1.43542 D25 -1.39177 -0.00062 0.00000 -0.04400 -0.04395 -1.43572 D26 0.69783 -0.00042 0.00000 -0.04309 -0.04301 0.65482 D27 -3.09129 -0.00026 0.00000 -0.04975 -0.04975 -3.14105 D28 1.07039 -0.00034 0.00000 -0.01972 -0.01973 1.05066 D29 -3.12319 -0.00013 0.00000 -0.01881 -0.01879 3.14120 D30 -0.62913 0.00002 0.00000 -0.02547 -0.02554 -0.65467 D31 0.76892 -0.00055 0.00000 -0.00604 -0.00605 0.76287 D32 -2.03883 0.00008 0.00000 0.01485 0.01485 -2.02399 D33 -0.63182 0.00002 0.00000 0.00731 0.00726 -0.62456 D34 2.84362 0.00066 0.00000 0.02820 0.02815 2.87177 D35 3.09575 -0.00041 0.00000 0.00944 0.00949 3.10525 D36 0.28800 0.00022 0.00000 0.03033 0.03039 0.31839 D37 -0.75867 0.00003 0.00000 -0.00457 -0.00458 -0.76325 D38 0.61292 0.00031 0.00000 0.01240 0.01236 0.62528 D39 -3.11040 0.00050 0.00000 0.00770 0.00770 -3.10270 D40 2.04861 -0.00048 0.00000 -0.02502 -0.02500 2.02361 D41 -2.86299 -0.00020 0.00000 -0.00805 -0.00806 -2.87105 D42 -0.30312 -0.00001 0.00000 -0.01276 -0.01273 -0.31584 Item Value Threshold Converged? Maximum Force 0.004752 0.000450 NO RMS Force 0.000760 0.000300 NO Maximum Displacement 0.051467 0.001800 NO RMS Displacement 0.013906 0.001200 NO Predicted change in Energy=-1.322882D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513498 -0.090239 0.420650 2 6 0 -1.109529 0.495899 -0.772243 3 6 0 -0.141485 -0.110413 -1.562972 4 6 0 0.140869 0.111234 1.562902 5 6 0 1.109020 -0.496184 0.772872 6 6 0 1.513912 0.088927 -0.420533 7 1 0 -2.239487 0.417634 1.031178 8 1 0 -1.292610 1.547151 -0.909478 9 1 0 1.292290 -1.547178 0.911567 10 1 0 1.571983 1.159986 -0.479190 11 1 0 2.238860 -0.419311 -1.032076 12 1 0 -1.571311 -1.161394 0.478168 13 1 0 0.180554 0.382562 -2.463517 14 1 0 -0.118217 -1.182713 -1.623333 15 1 0 0.117783 1.183702 1.620674 16 1 0 -0.179132 -0.379662 2.465332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389152 0.000000 3 C 2.411966 1.389236 0.000000 4 C 2.020461 2.676633 3.146417 0.000000 5 C 2.677023 2.879856 2.677452 1.389395 0.000000 6 C 3.147205 2.678016 2.021198 2.412417 1.389427 7 H 1.075984 2.129615 3.377879 2.458192 3.480559 8 H 2.121103 1.075864 2.121241 3.198341 3.573982 9 H 3.199394 3.574650 3.200524 2.121400 1.075832 10 H 3.448618 2.778020 2.392586 2.705199 2.127179 11 H 4.037189 3.480924 2.458314 3.378898 2.130794 12 H 1.074255 2.126826 2.704666 2.393280 2.777325 13 H 3.378132 2.130157 1.075972 4.035746 3.479721 14 H 2.705212 2.127156 1.074250 3.448697 2.778351 15 H 2.392501 2.775863 3.446382 1.074271 2.126813 16 H 2.458663 3.480537 4.037468 1.075992 2.130102 6 7 8 9 10 6 C 0.000000 7 H 4.037762 0.000000 8 H 3.200321 2.436910 0.000000 9 H 2.121426 4.043296 4.424115 0.000000 10 H 1.074235 4.166486 2.922488 3.056333 0.000000 11 H 1.076030 5.001309 4.043919 2.438407 1.801274 12 H 3.448125 1.801557 3.056051 2.921794 4.023137 13 H 2.457204 4.250968 2.437523 4.043643 2.545195 14 H 2.393249 3.755972 3.056296 2.923711 3.107101 15 H 2.704484 2.547761 2.919413 3.056142 2.554346 16 H 3.378489 2.633922 4.042497 2.437696 3.755945 11 12 13 14 15 11 H 0.000000 12 H 4.165204 0.000000 13 H 2.632232 3.755841 0.000000 14 H 2.547191 2.555042 1.801460 0.000000 15 H 3.755756 3.107705 4.162497 4.022337 0.000000 16 H 4.252073 2.549135 5.000391 4.167227 1.801586 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 -0.981972 -1.202098 -0.257188 2 6 0 -1.412855 0.005329 0.277790 3 6 0 -0.972553 1.209850 -0.256288 4 6 0 0.971901 -1.209939 0.257186 5 6 0 1.412855 -0.005926 -0.277913 6 6 0 0.982597 1.202454 0.256132 7 1 0 -1.310716 -2.120312 0.197292 8 1 0 -1.803588 0.006408 1.280192 9 1 0 1.804518 -0.008105 -1.279915 10 1 0 0.828965 1.274973 1.316848 11 1 0 1.309983 2.120918 -0.198930 12 1 0 -0.828753 -1.273532 -1.318058 13 1 0 -1.291867 2.130614 0.199724 14 1 0 -0.819151 1.281492 -1.317112 15 1 0 0.817171 -1.279346 1.317987 16 1 0 1.293602 -2.131122 -0.196346 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912366 4.0317971 2.4711657 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 231.7435891088 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-ts-QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.000205 -0.000116 -0.006772 Ang= -0.78 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619321392 A.U. after 12 cycles NFock= 12 Conv=0.32D-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 -0.000120657 -0.000084368 0.000142012 2 6 0.000353563 0.000104759 -0.000127175 3 6 -0.000080486 0.000009317 -0.000109530 4 6 0.000059726 0.000062656 -0.000049058 5 6 0.000011981 0.000025621 -0.000308548 6 6 -0.000068160 -0.000004068 0.000231063 7 1 0.000058318 -0.000019283 0.000119285 8 1 -0.000033191 -0.000013565 -0.000033605 9 1 0.000026146 -0.000007083 0.000017716 10 1 -0.000034689 0.000015649 -0.000018035 11 1 -0.000071401 -0.000064897 0.000037731 12 1 0.000028989 -0.000000723 0.000085445 13 1 -0.000010237 0.000001252 -0.000024439 14 1 0.000064036 0.000003061 0.000038361 15 1 -0.000060360 -0.000013529 0.000052813 16 1 -0.000123577 -0.000014799 -0.000054034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353563 RMS 0.000096818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000412562 RMS 0.000075779 Search for a saddle point. Step number 39 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 25 26 27 28 29 30 31 32 33 35 36 37 38 39 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16402 0.00576 0.00770 0.01388 0.01555 Eigenvalues --- 0.02014 0.02161 0.02395 0.02946 0.03143 Eigenvalues --- 0.03329 0.03386 0.05216 0.06085 0.07425 Eigenvalues --- 0.08492 0.08577 0.09420 0.10489 0.11924 Eigenvalues --- 0.12335 0.12653 0.15013 0.15173 0.15714 Eigenvalues --- 0.16666 0.20291 0.27768 0.34431 0.34440 Eigenvalues --- 0.34444 0.34450 0.34453 0.34459 0.34478 Eigenvalues --- 0.34600 0.34612 0.34743 0.37529 0.42550 Eigenvalues --- 0.48347 0.531861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 D39 A25 A10 D42 1 0.23330 0.22491 -0.21793 -0.21324 0.21120 A1 D36 D35 D3 D4 1 0.21066 0.21031 0.19814 0.19585 0.18554 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02955 0.15819 0.00025 -0.16402 2 R2 -0.65788 -0.03364 -0.00001 0.00576 3 R3 0.00178 0.00554 0.00001 0.00770 4 R4 0.00131 0.00491 -0.00002 0.01388 5 R5 -0.02953 -0.16320 0.00002 0.01555 6 R6 0.00000 -0.00230 -0.00007 0.02014 7 R7 0.65780 -0.14830 -0.00004 0.02161 8 R8 -0.00178 0.00023 -0.00008 0.02395 9 R9 -0.00131 -0.00945 0.00005 0.02946 10 R10 -0.02955 0.15418 -0.00001 0.03143 11 R11 -0.00131 0.00413 -0.00007 0.03329 12 R12 -0.00178 0.00316 0.00003 0.03386 13 R13 0.02953 -0.16652 0.00001 0.05216 14 R14 0.00000 -0.00080 0.00013 0.06085 15 R15 0.00131 -0.00940 -0.00001 0.07425 16 R16 0.00178 -0.00179 -0.00006 0.08492 17 A1 0.07370 0.21066 0.00002 0.08577 18 A2 -0.00148 -0.09716 -0.00019 0.09420 19 A3 -0.01412 -0.03887 0.00005 0.10489 20 A4 -0.01429 0.01522 -0.00003 0.11924 21 A5 0.00678 0.01809 0.00002 0.12335 22 A6 -0.01689 -0.01532 -0.00008 0.12653 23 A7 0.00002 -0.02253 -0.00001 0.15013 24 A8 0.01054 0.01017 0.00004 0.15173 25 A9 -0.01056 0.01465 0.00007 0.15714 26 A10 -0.07375 -0.21324 -0.00005 0.16666 27 A11 0.00130 0.10736 0.00010 0.20291 28 A12 0.01415 0.00467 0.00026 0.27768 29 A13 0.01437 0.04015 0.00001 0.34431 30 A14 -0.00676 -0.07906 -0.00001 0.34440 31 A15 0.01690 0.03403 0.00001 0.34444 32 A16 -0.07366 0.23330 0.00000 0.34450 33 A17 -0.00679 0.00508 -0.00002 0.34453 34 A18 0.01431 0.02344 0.00000 0.34459 35 A19 0.01406 -0.05293 -0.00003 0.34478 36 A20 0.00153 -0.09913 -0.00001 0.34600 37 A21 0.01689 -0.01204 0.00001 0.34612 38 A22 -0.00001 -0.01132 0.00000 0.34743 39 A23 -0.01050 -0.00038 -0.00001 0.37529 40 A24 0.01051 0.00732 0.00028 0.42550 41 A25 0.07367 -0.21793 0.00028 0.48347 42 A26 0.00675 -0.06952 -0.00032 0.53186 43 A27 -0.01436 0.01334 0.000001000.00000 44 A28 -0.01411 0.01181 0.000001000.00000 45 A29 -0.00133 0.12249 0.000001000.00000 46 A30 -0.01690 0.03062 0.000001000.00000 47 D1 0.06131 0.11095 0.000001000.00000 48 D2 0.06342 0.10064 0.000001000.00000 49 D3 0.05653 0.19585 0.000001000.00000 50 D4 0.05864 0.18554 0.000001000.00000 51 D5 -0.00823 -0.08499 0.000001000.00000 52 D6 -0.00612 -0.09530 0.000001000.00000 53 D7 0.00002 0.06975 0.000001000.00000 54 D8 0.03748 -0.03758 0.000001000.00000 55 D9 0.08884 0.01575 0.000001000.00000 56 D10 -0.08886 -0.00478 0.000001000.00000 57 D11 -0.05140 -0.11211 0.000001000.00000 58 D12 -0.00003 -0.05878 0.000001000.00000 59 D13 -0.03746 -0.03476 0.000001000.00000 60 D14 0.00000 -0.14208 0.000001000.00000 61 D15 0.05137 -0.08875 0.000001000.00000 62 D16 0.06136 0.13162 0.000001000.00000 63 D17 0.05658 0.15489 0.000001000.00000 64 D18 -0.00821 -0.12367 0.000001000.00000 65 D19 0.06345 0.14103 0.000001000.00000 66 D20 0.05867 0.16430 0.000001000.00000 67 D21 -0.00611 -0.11426 0.000001000.00000 68 D22 -0.00007 0.11104 0.000001000.00000 69 D23 0.03744 -0.00708 0.000001000.00000 70 D24 0.08884 0.01728 0.000001000.00000 71 D25 -0.08884 0.02525 0.000001000.00000 72 D26 -0.05134 -0.09286 0.000001000.00000 73 D27 0.00007 -0.06850 0.000001000.00000 74 D28 -0.03747 0.00743 0.000001000.00000 75 D29 0.00003 -0.11068 0.000001000.00000 76 D30 0.05143 -0.08632 0.000001000.00000 77 D31 -0.06136 0.09913 0.000001000.00000 78 D32 -0.06342 0.11130 0.000001000.00000 79 D33 0.00815 -0.10493 0.000001000.00000 80 D34 0.00609 -0.09275 0.000001000.00000 81 D35 -0.05660 0.19814 0.000001000.00000 82 D36 -0.05866 0.21031 0.000001000.00000 83 D37 -0.06130 0.16371 0.000001000.00000 84 D38 0.00824 -0.08723 0.000001000.00000 85 D39 -0.05656 0.22491 0.000001000.00000 86 D40 -0.06341 0.15001 0.000001000.00000 87 D41 0.00613 -0.10093 0.000001000.00000 88 D42 -0.05867 0.21120 0.000001000.00000 RFO step: Lambda0=3.845838539D-07 Lambda=-2.65226830D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00088839 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62512 0.00041 0.00000 0.00031 0.00031 2.62543 R2 5.94736 -0.00019 0.00000 -0.00105 -0.00105 5.94630 R3 2.03331 0.00002 0.00000 0.00001 0.00001 2.03332 R4 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03003 R5 2.62527 0.00004 0.00000 -0.00004 -0.00004 2.62524 R6 2.03309 0.00000 0.00000 -0.00002 -0.00002 2.03307 R7 5.94587 -0.00010 0.00000 0.00022 0.00022 5.94608 R8 2.03329 0.00002 0.00000 0.00003 0.00003 2.03332 R9 2.03004 0.00000 0.00000 -0.00003 -0.00003 2.03001 R10 2.62558 0.00008 0.00000 -0.00017 -0.00017 2.62541 R11 2.03008 -0.00001 0.00000 -0.00005 -0.00005 2.03003 R12 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R13 2.62564 -0.00023 0.00000 -0.00041 -0.00041 2.62523 R14 2.03303 0.00001 0.00000 0.00003 0.00003 2.03306 R15 2.03001 0.00001 0.00000 -0.00001 -0.00001 2.03000 R16 2.03340 -0.00004 0.00000 -0.00008 -0.00008 2.03332 A1 1.00833 -0.00007 0.00000 -0.00054 -0.00054 1.00780 A2 2.07636 0.00006 0.00000 0.00085 0.00085 2.07721 A3 2.07413 0.00002 0.00000 0.00060 0.00060 2.07473 A4 2.45566 -0.00004 0.00000 -0.00119 -0.00119 2.45447 A5 1.69395 0.00003 0.00000 0.00025 0.00025 1.69420 A6 1.98663 -0.00003 0.00000 -0.00018 -0.00018 1.98645 A7 2.10279 0.00011 0.00000 0.00026 0.00026 2.10305 A8 2.06274 -0.00005 0.00000 0.00016 0.00016 2.06289 A9 2.06284 -0.00005 0.00000 -0.00003 -0.00003 2.06281 A10 1.00785 -0.00019 0.00000 -0.00018 -0.00018 1.00767 A11 2.07714 0.00012 0.00000 0.00002 0.00002 2.07716 A12 2.07455 -0.00001 0.00000 0.00020 0.00020 2.07475 A13 2.45335 0.00007 0.00000 0.00071 0.00071 2.45406 A14 1.69531 0.00000 0.00000 -0.00072 -0.00072 1.69460 A15 1.98649 -0.00004 0.00000 0.00002 0.00002 1.98651 A16 1.00846 -0.00004 0.00000 -0.00061 -0.00061 1.00785 A17 1.69292 0.00006 0.00000 0.00108 0.00108 1.69401 A18 2.45655 -0.00007 0.00000 -0.00196 -0.00196 2.45459 A19 2.07373 0.00006 0.00000 0.00103 0.00103 2.07477 A20 2.07679 0.00001 0.00000 0.00043 0.00043 2.07722 A21 1.98664 -0.00002 0.00000 -0.00018 -0.00018 1.98646 A22 2.10290 0.00003 0.00000 0.00021 0.00021 2.10311 A23 2.06291 -0.00002 0.00000 0.00009 0.00009 2.06300 A24 2.06290 -0.00002 0.00000 -0.00002 -0.00002 2.06288 A25 1.00764 -0.00015 0.00000 0.00003 0.00003 1.00767 A26 1.69447 0.00002 0.00000 0.00009 0.00009 1.69456 A27 2.45450 0.00001 0.00000 -0.00034 -0.00034 2.45417 A28 2.07433 0.00002 0.00000 0.00042 0.00042 2.07475 A29 2.07782 0.00005 0.00000 -0.00079 -0.00079 2.07703 A30 1.98611 0.00000 0.00000 0.00045 0.00045 1.98656 D1 0.76269 0.00004 0.00000 0.00049 0.00049 0.76319 D2 -2.02308 0.00001 0.00000 -0.00071 -0.00071 -2.02379 D3 3.10413 -0.00004 0.00000 -0.00130 -0.00130 3.10283 D4 0.31835 -0.00007 0.00000 -0.00250 -0.00250 0.31585 D5 -0.62575 0.00005 0.00000 0.00096 0.00096 -0.62479 D6 2.87166 0.00003 0.00000 -0.00024 -0.00024 2.87141 D7 3.14068 0.00006 0.00000 0.00057 0.00057 3.14125 D8 1.05025 0.00001 0.00000 0.00014 0.00014 1.05039 D9 -1.43546 -0.00004 0.00000 -0.00054 -0.00054 -1.43600 D10 1.43577 0.00002 0.00000 -0.00077 -0.00077 1.43500 D11 -0.65465 -0.00003 0.00000 -0.00120 -0.00120 -0.65586 D12 -3.14036 -0.00008 0.00000 -0.00188 -0.00188 3.14094 D13 -1.05213 0.00008 0.00000 0.00124 0.00124 -1.05089 D14 3.14062 0.00003 0.00000 0.00081 0.00081 3.14144 D15 0.65491 -0.00002 0.00000 0.00014 0.00014 0.65505 D16 -0.76335 0.00005 0.00000 -0.00003 -0.00003 -0.76338 D17 -3.10169 0.00003 0.00000 -0.00084 -0.00084 -3.10253 D18 0.62631 -0.00007 0.00000 -0.00128 -0.00128 0.62503 D19 2.02241 0.00007 0.00000 0.00121 0.00121 2.02361 D20 -0.31593 0.00006 0.00000 0.00040 0.00040 -0.31554 D21 -2.87112 -0.00005 0.00000 -0.00004 -0.00004 -2.87116 D22 3.14075 0.00000 0.00000 0.00066 0.00066 3.14140 D23 -1.05190 0.00005 0.00000 0.00132 0.00132 -1.05058 D24 1.43542 0.00001 0.00000 -0.00028 -0.00027 1.43515 D25 -1.43572 -0.00006 0.00000 0.00015 0.00015 -1.43557 D26 0.65482 -0.00001 0.00000 0.00081 0.00081 0.65563 D27 -3.14105 -0.00005 0.00000 -0.00078 -0.00078 3.14135 D28 1.05066 -0.00003 0.00000 -0.00009 -0.00009 1.05056 D29 3.14120 0.00002 0.00000 0.00057 0.00057 -3.14142 D30 -0.65467 -0.00003 0.00000 -0.00103 -0.00103 -0.65570 D31 0.76287 0.00000 0.00000 0.00027 0.00027 0.76314 D32 -2.02399 0.00003 0.00000 -0.00060 -0.00060 -2.02459 D33 -0.62456 0.00000 0.00000 -0.00003 -0.00003 -0.62458 D34 2.87177 0.00002 0.00000 -0.00090 -0.00089 2.87088 D35 3.10525 -0.00009 0.00000 -0.00231 -0.00231 3.10293 D36 0.31839 -0.00006 0.00000 -0.00318 -0.00318 0.31521 D37 -0.76325 0.00006 0.00000 -0.00004 -0.00004 -0.76329 D38 0.62528 -0.00003 0.00000 -0.00020 -0.00020 0.62507 D39 -3.10270 0.00010 0.00000 0.00008 0.00008 -3.10262 D40 2.02361 0.00004 0.00000 0.00085 0.00085 2.02446 D41 -2.87105 -0.00006 0.00000 0.00069 0.00069 -2.87036 D42 -0.31584 0.00007 0.00000 0.00098 0.00098 -0.31487 Item Value Threshold Converged? Maximum Force 0.000413 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.002869 0.001800 NO RMS Displacement 0.000888 0.001200 YES Predicted change in Energy=-1.133863D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513366 -0.089818 0.420732 2 6 0 -1.108851 0.496010 -0.772321 3 6 0 -0.141090 -0.110677 -1.563074 4 6 0 0.140904 0.110994 1.562946 5 6 0 1.108758 -0.495976 0.772364 6 6 0 1.513380 0.089417 -0.420743 7 1 0 -2.238209 0.418449 1.032303 8 1 0 -1.292250 1.547095 -0.910322 9 1 0 1.292742 -1.546872 0.910986 10 1 0 1.571474 1.160462 -0.479532 11 1 0 2.238108 -0.419323 -1.032058 12 1 0 -1.571141 -1.160912 0.479262 13 1 0 0.180622 0.381826 -2.464011 14 1 0 -0.117387 -1.182993 -1.622693 15 1 0 0.116955 1.183349 1.621954 16 1 0 -0.180650 -0.381031 2.464207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389317 0.000000 3 C 2.412274 1.389217 0.000000 4 C 2.020294 2.676490 3.146532 0.000000 5 C 2.676592 2.878868 2.676723 1.389307 0.000000 6 C 3.146649 2.676756 2.020453 2.412298 1.389211 7 H 1.075988 2.130289 3.378441 2.456886 3.479357 8 H 2.121339 1.075852 2.121194 3.198964 3.573571 9 H 3.199625 3.574149 3.199922 2.121392 1.075848 10 H 3.448176 2.776935 2.392224 2.705482 2.127237 11 H 4.036425 3.479574 2.457198 3.378394 2.130081 12 H 1.074247 2.127337 2.705397 2.392324 2.776672 13 H 3.378429 2.130163 1.075985 4.036250 3.479382 14 H 2.705434 2.127249 1.074233 3.448103 2.776999 15 H 2.392036 2.776255 3.447535 1.074245 2.127347 16 H 2.456976 3.479350 4.036540 1.075991 2.130286 6 7 8 9 10 6 C 0.000000 7 H 4.036586 0.000000 8 H 3.199387 2.437718 0.000000 9 H 2.121232 4.042873 4.424023 0.000000 10 H 1.074229 4.165323 2.921641 3.056287 0.000000 11 H 1.075989 5.000086 4.042901 2.437314 1.801500 12 H 3.447840 1.801448 3.056472 2.921845 4.022946 13 H 2.456968 4.251622 2.437448 4.043179 2.545368 14 H 2.392303 3.756528 3.056330 2.922396 3.106582 15 H 2.705421 2.545498 2.920718 3.056478 2.555855 16 H 3.378461 2.631172 4.042372 2.437738 3.756560 11 12 13 14 15 11 H 0.000000 12 H 4.164662 0.000000 13 H 2.631650 3.756536 0.000000 14 H 2.545663 2.555797 1.801467 0.000000 15 H 3.756544 3.106602 4.164325 4.022714 0.000000 16 H 4.251555 2.545916 4.999980 4.165321 1.801456 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 -0.977800 -1.205466 -0.256979 2 6 0 -1.412387 0.000933 0.277751 3 6 0 -0.976251 1.206807 -0.256644 4 6 0 0.976035 -1.206794 0.256942 5 6 0 1.412387 -0.001007 -0.277705 6 6 0 0.977925 1.205502 0.256604 7 1 0 -1.302059 -2.125004 0.198057 8 1 0 -1.803895 0.001115 1.279838 9 1 0 1.804689 -0.001368 -1.279478 10 1 0 0.823880 1.277588 1.317285 11 1 0 1.302309 2.124767 -0.198894 12 1 0 -0.823634 -1.277156 -1.317687 13 1 0 -1.299113 2.126617 0.198826 14 1 0 -0.822199 1.278641 -1.317345 15 1 0 0.821434 -1.278266 1.317598 16 1 0 1.299132 -2.126786 -0.198008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907892 4.0340704 2.4718616 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 231.7646775647 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-ts-QST2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000020 0.000049 -0.001674 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619322430 A.U. after 9 cycles NFock= 9 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 0.000028278 0.000017568 0.000006371 2 6 -0.000027284 -0.000008018 0.000009373 3 6 -0.000002601 -0.000004928 -0.000031844 4 6 -0.000036383 -0.000021788 -0.000026221 5 6 0.000038585 0.000018453 0.000064072 6 6 0.000022877 -0.000006336 0.000008125 7 1 -0.000006244 0.000010827 -0.000012264 8 1 -0.000012268 -0.000003872 0.000005236 9 1 -0.000030413 -0.000002004 -0.000003875 10 1 -0.000006713 0.000006047 -0.000011062 11 1 0.000003159 0.000005066 -0.000005835 12 1 -0.000001311 0.000003742 -0.000006987 13 1 -0.000008903 0.000003368 -0.000006208 14 1 0.000005143 -0.000004864 0.000003270 15 1 0.000017752 -0.000004240 0.000006441 16 1 0.000016327 -0.000009023 0.000001408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064072 RMS 0.000017581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039263 RMS 0.000012438 Search for a saddle point. Step number 40 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 20 21 22 25 26 27 28 29 30 31 32 33 35 36 37 38 39 40 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16256 0.00695 0.00812 0.01399 0.01690 Eigenvalues --- 0.01970 0.02148 0.02331 0.02955 0.03173 Eigenvalues --- 0.03294 0.03397 0.05232 0.06171 0.07393 Eigenvalues --- 0.08497 0.08578 0.09480 0.10405 0.11906 Eigenvalues --- 0.12330 0.12624 0.15033 0.15244 0.16088 Eigenvalues --- 0.16672 0.20430 0.27813 0.34433 0.34440 Eigenvalues --- 0.34444 0.34453 0.34455 0.34459 0.34482 Eigenvalues --- 0.34602 0.34619 0.34749 0.37539 0.43266 Eigenvalues --- 0.49006 0.545111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A16 D39 A25 D42 A10 1 0.22998 0.22228 -0.22083 0.22015 -0.21438 A1 D36 D35 D3 D4 1 0.20930 0.20078 0.19933 0.19663 0.18003 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02955 0.15863 0.00003 -0.16256 2 R2 -0.65787 -0.03385 0.00000 0.00695 3 R3 0.00178 0.00538 0.00001 0.00812 4 R4 0.00131 0.00483 0.00001 0.01399 5 R5 -0.02955 -0.16522 -0.00001 0.01690 6 R6 0.00000 -0.00249 0.00000 0.01970 7 R7 0.65785 -0.14779 -0.00001 0.02148 8 R8 -0.00178 -0.00013 -0.00001 0.02331 9 R9 -0.00131 -0.01007 -0.00001 0.02955 10 R10 -0.02955 0.15638 -0.00001 0.03173 11 R11 -0.00131 0.00408 -0.00001 0.03294 12 R12 -0.00178 0.00321 -0.00001 0.03397 13 R13 0.02954 -0.16748 0.00000 0.05232 14 R14 0.00000 -0.00096 -0.00001 0.06171 15 R15 0.00131 -0.01023 0.00001 0.07393 16 R16 0.00178 -0.00174 0.00000 0.08497 17 A1 0.07368 0.20930 0.00001 0.08578 18 A2 -0.00136 -0.09351 0.00001 0.09480 19 A3 -0.01407 -0.03751 0.00000 0.10405 20 A4 -0.01434 0.01371 0.00000 0.11906 21 A5 0.00673 0.01669 -0.00001 0.12330 22 A6 -0.01689 -0.01589 -0.00001 0.12624 23 A7 0.00000 -0.02328 0.00001 0.15033 24 A8 0.01050 0.01332 -0.00001 0.15244 25 A9 -0.01050 0.01426 -0.00003 0.16088 26 A10 -0.07369 -0.21438 0.00001 0.16672 27 A11 0.00133 0.10380 0.00005 0.20430 28 A12 0.01409 0.00446 -0.00001 0.27813 29 A13 0.01434 0.04260 0.00001 0.34433 30 A14 -0.00674 -0.08188 0.00000 0.34440 31 A15 0.01689 0.03743 0.00000 0.34444 32 A16 -0.07368 0.22998 0.00000 0.34453 33 A17 -0.00672 0.00527 0.00000 0.34455 34 A18 0.01434 0.02031 0.00000 0.34459 35 A19 0.01406 -0.05268 0.00000 0.34482 36 A20 0.00136 -0.09385 0.00000 0.34602 37 A21 0.01689 -0.01246 -0.00001 0.34619 38 A22 0.00000 -0.01145 0.00000 0.34749 39 A23 -0.01048 0.00356 -0.00001 0.37539 40 A24 0.01047 0.00695 -0.00006 0.43266 41 A25 0.07368 -0.22083 -0.00005 0.49006 42 A26 0.00674 -0.06998 0.00000 0.54511 43 A27 -0.01433 0.01131 0.000001000.00000 44 A28 -0.01409 0.01115 0.000001000.00000 45 A29 -0.00134 0.12318 0.000001000.00000 46 A30 -0.01689 0.03299 0.000001000.00000 47 D1 0.06135 0.11460 0.000001000.00000 48 D2 0.06343 0.09801 0.000001000.00000 49 D3 0.05657 0.19663 0.000001000.00000 50 D4 0.05865 0.18003 0.000001000.00000 51 D5 -0.00821 -0.07784 0.000001000.00000 52 D6 -0.00613 -0.09443 0.000001000.00000 53 D7 0.00000 0.07309 0.000001000.00000 54 D8 0.03745 -0.03442 0.000001000.00000 55 D9 0.08880 0.01788 0.000001000.00000 56 D10 -0.08881 -0.00604 0.000001000.00000 57 D11 -0.05136 -0.11356 0.000001000.00000 58 D12 -0.00001 -0.06125 0.000001000.00000 59 D13 -0.03745 -0.02873 0.000001000.00000 60 D14 0.00000 -0.13625 0.000001000.00000 61 D15 0.05135 -0.08394 0.000001000.00000 62 D16 0.06135 0.12929 0.000001000.00000 63 D17 0.05656 0.14847 0.000001000.00000 64 D18 -0.00821 -0.13079 0.000001000.00000 65 D19 0.06344 0.14569 0.000001000.00000 66 D20 0.05864 0.16488 0.000001000.00000 67 D21 -0.00612 -0.11438 0.000001000.00000 68 D22 -0.00002 0.11091 0.000001000.00000 69 D23 0.03744 -0.00625 0.000001000.00000 70 D24 0.08880 0.01173 0.000001000.00000 71 D25 -0.08881 0.01652 0.000001000.00000 72 D26 -0.05135 -0.10064 0.000001000.00000 73 D27 0.00001 -0.08266 0.000001000.00000 74 D28 -0.03745 0.00505 0.000001000.00000 75 D29 0.00000 -0.11210 0.000001000.00000 76 D30 0.05137 -0.09412 0.000001000.00000 77 D31 -0.06135 0.10598 0.000001000.00000 78 D32 -0.06342 0.10743 0.000001000.00000 79 D33 0.00820 -0.09624 0.000001000.00000 80 D34 0.00613 -0.09479 0.000001000.00000 81 D35 -0.05658 0.19933 0.000001000.00000 82 D36 -0.05865 0.20078 0.000001000.00000 83 D37 -0.06134 0.15812 0.000001000.00000 84 D38 0.00821 -0.09509 0.000001000.00000 85 D39 -0.05655 0.22228 0.000001000.00000 86 D40 -0.06342 0.15600 0.000001000.00000 87 D41 0.00613 -0.09721 0.000001000.00000 88 D42 -0.05863 0.22015 0.000001000.00000 RFO step: Lambda0=6.658321450D-09 Lambda=-1.11282266D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030405 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62543 -0.00004 0.00000 -0.00014 -0.00014 2.62529 R2 5.94630 0.00002 0.00000 0.00005 0.00005 5.94635 R3 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R4 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R5 2.62524 0.00000 0.00000 0.00008 0.00008 2.62532 R6 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R7 5.94608 0.00003 0.00000 0.00034 0.00034 5.94643 R8 2.03332 0.00000 0.00000 0.00002 0.00002 2.03333 R9 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R10 2.62541 -0.00004 0.00000 -0.00010 -0.00010 2.62531 R11 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R12 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R13 2.62523 0.00001 0.00000 0.00015 0.00015 2.62538 R14 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R15 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R16 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 A1 1.00780 0.00004 0.00000 0.00002 0.00002 1.00781 A2 2.07721 -0.00002 0.00000 -0.00016 -0.00016 2.07706 A3 2.07473 0.00000 0.00000 0.00012 0.00012 2.07485 A4 2.45447 -0.00001 0.00000 -0.00023 -0.00023 2.45424 A5 1.69420 -0.00001 0.00000 0.00021 0.00021 1.69441 A6 1.98645 0.00001 0.00000 0.00004 0.00004 1.98649 A7 2.10305 0.00000 0.00000 0.00013 0.00013 2.10319 A8 2.06289 -0.00002 0.00000 -0.00007 -0.00007 2.06282 A9 2.06281 0.00001 0.00000 0.00000 0.00000 2.06281 A10 1.00767 0.00000 0.00000 0.00010 0.00010 1.00777 A11 2.07716 0.00000 0.00000 -0.00009 -0.00009 2.07707 A12 2.07475 0.00000 0.00000 0.00002 0.00002 2.07478 A13 2.45406 0.00002 0.00000 0.00021 0.00021 2.45427 A14 1.69460 -0.00001 0.00000 -0.00019 -0.00019 1.69441 A15 1.98651 0.00000 0.00000 0.00002 0.00002 1.98652 A16 1.00785 0.00003 0.00000 -0.00005 -0.00005 1.00780 A17 1.69401 0.00000 0.00000 0.00034 0.00034 1.69435 A18 2.45459 -0.00001 0.00000 -0.00023 -0.00023 2.45437 A19 2.07477 0.00000 0.00000 -0.00010 -0.00010 2.07467 A20 2.07722 -0.00003 0.00000 -0.00008 -0.00008 2.07714 A21 1.98646 0.00001 0.00000 0.00003 0.00003 1.98649 A22 2.10311 0.00000 0.00000 0.00001 0.00001 2.10312 A23 2.06300 -0.00002 0.00000 -0.00016 -0.00016 2.06284 A24 2.06288 0.00001 0.00000 -0.00003 -0.00003 2.06285 A25 1.00767 0.00000 0.00000 0.00010 0.00010 1.00776 A26 1.69456 0.00000 0.00000 -0.00018 -0.00018 1.69438 A27 2.45417 0.00001 0.00000 0.00010 0.00010 2.45427 A28 2.07475 0.00001 0.00000 0.00004 0.00004 2.07479 A29 2.07703 0.00000 0.00000 0.00005 0.00005 2.07708 A30 1.98656 0.00000 0.00000 -0.00004 -0.00004 1.98652 D1 0.76319 0.00000 0.00000 -0.00002 -0.00002 0.76316 D2 -2.02379 0.00000 0.00000 -0.00021 -0.00021 -2.02401 D3 3.10283 0.00001 0.00000 -0.00024 -0.00024 3.10259 D4 0.31585 0.00001 0.00000 -0.00043 -0.00043 0.31542 D5 -0.62479 -0.00001 0.00000 -0.00023 -0.00023 -0.62503 D6 2.87141 -0.00001 0.00000 -0.00042 -0.00042 2.87099 D7 3.14125 0.00001 0.00000 0.00041 0.00041 -3.14153 D8 1.05039 0.00000 0.00000 0.00026 0.00026 1.05065 D9 -1.43600 0.00000 0.00000 0.00056 0.00056 -1.43544 D10 1.43500 0.00000 0.00000 0.00054 0.00054 1.43554 D11 -0.65586 -0.00001 0.00000 0.00039 0.00039 -0.65546 D12 3.14094 0.00000 0.00000 0.00069 0.00069 -3.14155 D13 -1.05089 0.00001 0.00000 0.00041 0.00041 -1.05048 D14 3.14144 0.00000 0.00000 0.00026 0.00026 -3.14148 D15 0.65505 0.00000 0.00000 0.00056 0.00056 0.65561 D16 -0.76338 0.00002 0.00000 0.00024 0.00024 -0.76314 D17 -3.10253 0.00000 0.00000 -0.00005 -0.00005 -3.10259 D18 0.62503 0.00000 0.00000 0.00003 0.00003 0.62507 D19 2.02361 0.00002 0.00000 0.00042 0.00042 2.02403 D20 -0.31554 0.00000 0.00000 0.00012 0.00012 -0.31542 D21 -2.87116 0.00000 0.00000 0.00021 0.00021 -2.87095 D22 3.14140 0.00000 0.00000 0.00012 0.00012 3.14153 D23 -1.05058 0.00000 0.00000 -0.00020 -0.00020 -1.05078 D24 1.43515 0.00000 0.00000 0.00020 0.00020 1.43534 D25 -1.43557 0.00000 0.00000 -0.00001 -0.00001 -1.43559 D26 0.65563 -0.00001 0.00000 -0.00034 -0.00034 0.65529 D27 3.14135 0.00000 0.00000 0.00006 0.00006 3.14141 D28 1.05056 0.00000 0.00000 -0.00001 -0.00001 1.05055 D29 -3.14142 -0.00001 0.00000 -0.00034 -0.00034 3.14143 D30 -0.65570 0.00000 0.00000 0.00007 0.00007 -0.65563 D31 0.76314 0.00000 0.00000 0.00006 0.00006 0.76320 D32 -2.02459 0.00001 0.00000 0.00065 0.00065 -2.02394 D33 -0.62458 -0.00002 0.00000 -0.00044 -0.00044 -0.62502 D34 2.87088 -0.00001 0.00000 0.00014 0.00014 2.87102 D35 3.10293 0.00001 0.00000 -0.00019 -0.00019 3.10274 D36 0.31521 0.00002 0.00000 0.00039 0.00039 0.31560 D37 -0.76329 0.00002 0.00000 0.00010 0.00010 -0.76319 D38 0.62507 0.00000 0.00000 -0.00011 -0.00011 0.62497 D39 -3.10262 0.00001 0.00000 -0.00002 -0.00002 -3.10264 D40 2.02446 0.00000 0.00000 -0.00051 -0.00051 2.02395 D41 -2.87036 -0.00001 0.00000 -0.00072 -0.00072 -2.87108 D42 -0.31487 -0.00001 0.00000 -0.00063 -0.00063 -0.31550 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001024 0.001800 YES RMS Displacement 0.000304 0.001200 YES Predicted change in Energy=-5.231188D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 1.3335 1.5042 -DE/DX = 0.0 ! ! R2 R(1,6) 3.1466 6.0199 1.5482 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 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) 1.3892 1.5042 1.3335 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0759 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1465 1.5482 6.0199 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 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) 1.3893 1.5042 1.3335 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.098 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 1.0997 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3892 1.3335 1.5042 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0758 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) 1.076 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7424 28.1404 112.6709 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0155 121.8654 109.7725 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8734 121.659 109.747 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.6307 145.4437 108.1971 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.0708 96.0195 109.6111 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.8152 116.4751 106.6521 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4962 125.2996 125.2996 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.1951 118.977 115.719 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.19 115.719 118.977 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7353 112.6709 28.1404 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.0123 109.7725 121.8654 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8746 109.747 121.659 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.6071 108.1971 145.4437 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.0932 109.6111 96.0195 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.8184 106.6521 116.4751 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7454 112.6709 28.1404 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0594 109.6111 96.0195 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.6379 108.1971 145.4437 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8754 109.747 121.659 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.0158 109.7725 121.8654 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8159 106.6521 116.4751 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.4993 125.2996 125.2996 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.2012 115.719 118.977 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.1943 118.977 115.719 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7351 28.1404 112.6709 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.091 96.0195 109.6111 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.6133 145.4437 108.1971 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8742 121.659 109.747 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0049 121.8654 109.7725 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.8217 116.4751 106.6521 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.7274 26.2162 118.5995 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -115.9547 -152.9862 -60.626 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.779 179.5812 -120.7501 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.0969 0.3789 60.0245 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.7981 -0.7016 -3.8404 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.5199 -179.904 176.9341 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -180.0196 180.0 -180.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.183 22.7977 57.4837 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.2765 -137.8367 -58.4511 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2196 137.8367 58.4511 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5778 -19.3656 -64.0652 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -180.0372 180.0 180.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.2115 -22.7977 -57.4837 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -180.009 180.0 180.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.5316 19.3656 64.0652 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7385 -118.5995 -26.2162 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.762 120.7501 -179.5812 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.8118 3.8404 0.7016 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 115.9446 60.626 152.9862 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.0789 -60.0245 -0.3789 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.5052 -176.9341 179.904 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 179.9891 180.0 180.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.1935 -57.4837 -22.7977 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.2278 58.4511 137.8367 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.2524 -58.4511 -137.8367 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.5649 64.0652 19.3656 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 179.9863 180.0 180.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.1928 57.4837 22.7977 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 180.0101 180.0 180.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.5686 -64.0652 -19.3656 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.7244 118.5995 26.2162 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -116.0004 -60.626 -152.9862 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.7861 -3.8404 -0.7016 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.4891 176.9341 -179.904 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.785 -120.7501 179.5812 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.0602 60.0245 0.3789 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.7334 -26.2162 -118.5995 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.8141 0.7016 3.8404 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.7667 -179.5812 120.7501 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 115.9929 152.9862 60.626 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.4597 179.904 -176.9341 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.0405 -0.3789 -60.0245 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513366 -0.089818 0.420732 2 6 0 -1.108851 0.496010 -0.772321 3 6 0 -0.141090 -0.110677 -1.563074 4 6 0 0.140904 0.110994 1.562946 5 6 0 1.108758 -0.495976 0.772364 6 6 0 1.513380 0.089417 -0.420743 7 1 0 -2.238209 0.418449 1.032303 8 1 0 -1.292250 1.547095 -0.910322 9 1 0 1.292742 -1.546872 0.910986 10 1 0 1.571474 1.160462 -0.479532 11 1 0 2.238108 -0.419323 -1.032058 12 1 0 -1.571141 -1.160912 0.479262 13 1 0 0.180622 0.381826 -2.464011 14 1 0 -0.117387 -1.182993 -1.622693 15 1 0 0.116955 1.183349 1.621954 16 1 0 -0.180650 -0.381031 2.464207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389317 0.000000 3 C 2.412274 1.389217 0.000000 4 C 2.020294 2.676490 3.146532 0.000000 5 C 2.676592 2.878868 2.676723 1.389307 0.000000 6 C 3.146649 2.676756 2.020453 2.412298 1.389211 7 H 1.075988 2.130289 3.378441 2.456886 3.479357 8 H 2.121339 1.075852 2.121194 3.198964 3.573571 9 H 3.199625 3.574149 3.199922 2.121392 1.075848 10 H 3.448176 2.776935 2.392224 2.705482 2.127237 11 H 4.036425 3.479574 2.457198 3.378394 2.130081 12 H 1.074247 2.127337 2.705397 2.392324 2.776672 13 H 3.378429 2.130163 1.075985 4.036250 3.479382 14 H 2.705434 2.127249 1.074233 3.448103 2.776999 15 H 2.392036 2.776255 3.447535 1.074245 2.127347 16 H 2.456976 3.479350 4.036540 1.075991 2.130286 6 7 8 9 10 6 C 0.000000 7 H 4.036586 0.000000 8 H 3.199387 2.437718 0.000000 9 H 2.121232 4.042873 4.424023 0.000000 10 H 1.074229 4.165323 2.921641 3.056287 0.000000 11 H 1.075989 5.000086 4.042901 2.437314 1.801500 12 H 3.447840 1.801448 3.056472 2.921845 4.022946 13 H 2.456968 4.251622 2.437448 4.043179 2.545368 14 H 2.392303 3.756528 3.056330 2.922396 3.106582 15 H 2.705421 2.545498 2.920718 3.056478 2.555855 16 H 3.378461 2.631172 4.042372 2.437738 3.756560 11 12 13 14 15 11 H 0.000000 12 H 4.164662 0.000000 13 H 2.631650 3.756536 0.000000 14 H 2.545663 2.555797 1.801467 0.000000 15 H 3.756544 3.106602 4.164325 4.022714 0.000000 16 H 4.251555 2.545916 4.999980 4.165321 1.801456 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 -0.977800 -1.205466 -0.256979 2 6 0 -1.412387 0.000933 0.277751 3 6 0 -0.976251 1.206807 -0.256644 4 6 0 0.976035 -1.206794 0.256942 5 6 0 1.412387 -0.001007 -0.277705 6 6 0 0.977925 1.205502 0.256604 7 1 0 -1.302059 -2.125004 0.198057 8 1 0 -1.803895 0.001115 1.279838 9 1 0 1.804689 -0.001368 -1.279478 10 1 0 0.823880 1.277588 1.317285 11 1 0 1.302309 2.124767 -0.198894 12 1 0 -0.823634 -1.277156 -1.317687 13 1 0 -1.299113 2.126617 0.198826 14 1 0 -0.822199 1.278641 -1.317345 15 1 0 0.821434 -1.278266 1.317598 16 1 0 1.299132 -2.126786 -0.198008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907892 4.0340704 2.4718616 ********************************************************************** 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 -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10055 -1.03224 -0.95523 -0.87201 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65471 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50794 -0.50755 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33711 -0.28104 Alpha virt. eigenvalues -- 0.14415 0.20680 0.28002 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34110 0.37757 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41867 0.53032 0.53982 Alpha virt. eigenvalues -- 0.57313 0.57354 0.88003 0.88845 0.89368 Alpha virt. eigenvalues -- 0.93602 0.97943 0.98263 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09163 1.12133 1.14694 1.20027 Alpha virt. eigenvalues -- 1.26121 1.28950 1.29576 1.31546 1.33179 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41957 1.43380 Alpha virt. eigenvalues -- 1.45980 1.48861 1.61264 1.62748 1.67683 Alpha virt. eigenvalues -- 1.77722 1.95844 2.00065 2.28237 2.30823 Alpha virt. eigenvalues -- 2.75431 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373194 0.438426 -0.112884 0.093383 -0.055833 -0.018449 2 C 0.438426 5.303806 0.438515 -0.055862 -0.052682 -0.055817 3 C -0.112884 0.438515 5.373181 -0.018453 -0.055810 0.093219 4 C 0.093383 -0.055862 -0.018453 5.373188 0.438413 -0.112868 5 C -0.055833 -0.052682 -0.055810 0.438413 5.303822 0.438484 6 C -0.018449 -0.055817 0.093219 -0.112868 0.438484 5.373189 7 H 0.387635 -0.044462 0.003385 -0.010565 0.001084 0.000187 8 H -0.042366 0.407689 -0.042383 0.000216 0.000010 0.000218 9 H 0.000214 0.000010 0.000218 -0.042347 0.407691 -0.042367 10 H 0.000460 -0.006393 -0.021007 0.000555 -0.049740 0.397106 11 H 0.000187 0.001084 -0.010539 0.003386 -0.044494 0.387650 12 H 0.397076 -0.049724 0.000555 -0.021001 -0.006387 0.000461 13 H 0.003386 -0.044480 0.387647 0.000187 0.001084 -0.010553 14 H 0.000552 -0.049733 0.397091 0.000461 -0.006386 -0.020994 15 H -0.021025 -0.006399 0.000461 0.397094 -0.049729 0.000559 16 H -0.010555 0.001084 0.000187 0.387636 -0.044463 0.003384 7 8 9 10 11 12 1 C 0.387635 -0.042366 0.000214 0.000460 0.000187 0.397076 2 C -0.044462 0.407689 0.000010 -0.006393 0.001084 -0.049724 3 C 0.003385 -0.042383 0.000218 -0.021007 -0.010539 0.000555 4 C -0.010565 0.000216 -0.042347 0.000555 0.003386 -0.021001 5 C 0.001084 0.000010 0.407691 -0.049740 -0.044494 -0.006387 6 C 0.000187 0.000218 -0.042367 0.397106 0.387650 0.000461 7 H 0.471741 -0.002376 -0.000016 -0.000011 0.000000 -0.024077 8 H -0.002376 0.468732 0.000004 0.000398 -0.000016 0.002274 9 H -0.000016 0.000004 0.468663 0.002274 -0.002379 0.000397 10 H -0.000011 0.000398 0.002274 0.474381 -0.024075 -0.000005 11 H 0.000000 -0.000016 -0.002379 -0.024075 0.471761 -0.000011 12 H -0.024077 0.002274 0.000397 -0.000005 -0.000011 0.474390 13 H -0.000062 -0.002378 -0.000016 -0.000564 -0.000293 -0.000042 14 H -0.000042 0.002274 0.000396 0.000958 -0.000563 0.001856 15 H -0.000563 0.000399 0.002273 0.001855 -0.000042 0.000960 16 H -0.000293 -0.000016 -0.002375 -0.000042 -0.000062 -0.000562 13 14 15 16 1 C 0.003386 0.000552 -0.021025 -0.010555 2 C -0.044480 -0.049733 -0.006399 0.001084 3 C 0.387647 0.397091 0.000461 0.000187 4 C 0.000187 0.000461 0.397094 0.387636 5 C 0.001084 -0.006386 -0.049729 -0.044463 6 C -0.010553 -0.020994 0.000559 0.003384 7 H -0.000062 -0.000042 -0.000563 -0.000293 8 H -0.002378 0.002274 0.000399 -0.000016 9 H -0.000016 0.000396 0.002273 -0.002375 10 H -0.000564 0.000958 0.001855 -0.000042 11 H -0.000293 -0.000563 -0.000042 -0.000062 12 H -0.000042 0.001856 0.000960 -0.000562 13 H 0.471749 -0.024077 -0.000011 0.000000 14 H -0.024077 0.474383 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474399 -0.024076 16 H 0.000000 -0.000011 -0.024076 0.471737 Mulliken charges: 1 1 C -0.433402 2 C -0.225063 3 C -0.433383 4 C -0.433423 5 C -0.225065 6 C -0.433409 7 H 0.218433 8 H 0.207321 9 H 0.207359 10 H 0.223849 11 H 0.218405 12 H 0.223839 13 H 0.218423 14 H 0.223839 15 H 0.223850 16 H 0.218425 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008870 2 C -0.017741 3 C 0.008879 4 C 0.008853 5 C -0.017705 6 C 0.008845 Electronic spatial extent (au): = 569.8556 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= -0.0003 Z= -0.0001 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3755 YY= -35.6415 ZZ= -36.8763 XY= 0.0066 XZ= -2.0254 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4111 YY= 3.3230 ZZ= 2.0881 XY= 0.0066 XZ= -2.0254 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0102 YYY= -0.0029 ZZZ= 0.0008 XYY= 0.0000 XXY= -0.0004 XXZ= -0.0047 XZZ= -0.0005 YZZ= 0.0019 YYZ= 0.0002 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6029 YYYY= -308.1985 ZZZZ= -86.5012 XXXY= 0.0450 XXXZ= -13.2372 YYYX= 0.0134 YYYZ= 0.0083 ZZZX= -2.6552 ZZZY= 0.0023 XXYY= -111.4765 XXZZ= -73.4565 YYZZ= -68.8254 XXYZ= 0.0039 YYXZ= -4.0245 ZZXY= 0.0025 N-N= 2.317646775647D+02 E-N=-1.001870387137D+03 KE= 2.312269445825D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RHF|3-21G|C6H10|LNW13|27-Oct-2015|0 ||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine|| Title Card Required||0,1|C,-1.5133660951,-0.0898178055,0.4207317241|C, -1.1088512723,0.4960104455,-0.7723209769|C,-0.1410896633,-0.1106771938 ,-1.5630742161|C,0.1409039773,0.110993819,1.5629461998|C,1.1087578849, -0.4959757322,0.7723642246|C,1.5133802191,0.0894168113,-0.4207430263|H ,-2.2382089999,0.4184485135,1.032302733|H,-1.2922503429,1.5470947526,- 0.9103220255|H,1.2927422012,-1.5468723329,0.910985865|H,1.5714744997,1 .1604618745,-0.4795320701|H,2.238107806,-0.4193227198,-1.0320575219|H, -1.5711405961,-1.1609121145,0.4792615605|H,0.1806216925,0.381826429,-2 .4640107614|H,-0.1173870791,-1.1829930647,-1.6226929101|H,0.1169554667 ,1.1833492517,1.6219540503|H,-0.1806496987,-0.3810309337,2.4642071509| |Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=7.389e-009|RM SF=1.758e-005|Dipole=0.0001611,-0.0000665,0.0002428|Quadrupole=-2.1484 412,1.8820444,0.2663967,-0.4694201,-3.1907148,-0.3183737|PG=C01 [X(C6H 10)]||@ THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 2 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 27 14:23:10 2015. 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=2,75=-5,116=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: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-ts-QST2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5133660951,-0.0898178055,0.4207317241 C,0,-1.1088512723,0.4960104455,-0.7723209769 C,0,-0.1410896633,-0.1106771938,-1.5630742161 C,0,0.1409039773,0.110993819,1.5629461998 C,0,1.1087578849,-0.4959757322,0.7723642246 C,0,1.5133802191,0.0894168113,-0.4207430263 H,0,-2.2382089999,0.4184485135,1.032302733 H,0,-1.2922503429,1.5470947526,-0.9103220255 H,0,1.2927422012,-1.5468723329,0.910985865 H,0,1.5714744997,1.1604618745,-0.4795320701 H,0,2.238107806,-0.4193227198,-1.0320575219 H,0,-1.5711405961,-1.1609121145,0.4792615605 H,0,0.1806216925,0.381826429,-2.4640107614 H,0,-0.1173870791,-1.1829930647,-1.6226929101 H,0,0.1169554667,1.1833492517,1.6219540503 H,0,-0.1806496987,-0.3810309337,2.4642071509 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,6) 3.1466 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(3,4) 3.1465 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.076 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.076 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0758 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 57.7424 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.0155 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8734 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 140.6307 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 97.0708 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 113.8152 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.4962 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 118.1951 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 118.19 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 57.7353 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 119.0123 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8746 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 140.6071 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 97.0932 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 113.8184 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 57.7454 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 97.0594 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 140.6379 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8754 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.0158 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 113.8159 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.4993 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 118.2012 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 118.1943 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 57.7351 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 97.091 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 140.6133 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.8742 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.0049 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 113.8217 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 43.7274 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -115.9547 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 177.779 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.0969 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -35.7981 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 164.5199 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 179.9804 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 60.183 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -82.2765 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 82.2196 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -37.5778 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 179.9628 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -60.2115 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 179.991 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 37.5316 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -43.7385 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -177.762 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 35.8118 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 115.9446 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.0789 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -164.5052 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 179.9891 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -60.1935 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 82.2278 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -82.2524 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 37.5649 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 179.9863 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 60.1928 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) -179.9899 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -37.5686 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 43.7244 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -116.0004 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -35.7861 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 164.4891 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 177.785 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.0602 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -43.7334 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 35.8141 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -177.7667 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 115.9929 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -164.4597 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.0405 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 -1.513366 -0.089818 0.420732 2 6 0 -1.108851 0.496010 -0.772321 3 6 0 -0.141090 -0.110677 -1.563074 4 6 0 0.140904 0.110994 1.562946 5 6 0 1.108758 -0.495976 0.772364 6 6 0 1.513380 0.089417 -0.420743 7 1 0 -2.238209 0.418449 1.032303 8 1 0 -1.292250 1.547095 -0.910322 9 1 0 1.292742 -1.546872 0.910986 10 1 0 1.571474 1.160462 -0.479532 11 1 0 2.238108 -0.419323 -1.032058 12 1 0 -1.571141 -1.160912 0.479262 13 1 0 0.180622 0.381826 -2.464011 14 1 0 -0.117387 -1.182993 -1.622693 15 1 0 0.116955 1.183349 1.621954 16 1 0 -0.180650 -0.381031 2.464207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389317 0.000000 3 C 2.412274 1.389217 0.000000 4 C 2.020294 2.676490 3.146532 0.000000 5 C 2.676592 2.878868 2.676723 1.389307 0.000000 6 C 3.146649 2.676756 2.020453 2.412298 1.389211 7 H 1.075988 2.130289 3.378441 2.456886 3.479357 8 H 2.121339 1.075852 2.121194 3.198964 3.573571 9 H 3.199625 3.574149 3.199922 2.121392 1.075848 10 H 3.448176 2.776935 2.392224 2.705482 2.127237 11 H 4.036425 3.479574 2.457198 3.378394 2.130081 12 H 1.074247 2.127337 2.705397 2.392324 2.776672 13 H 3.378429 2.130163 1.075985 4.036250 3.479382 14 H 2.705434 2.127249 1.074233 3.448103 2.776999 15 H 2.392036 2.776255 3.447535 1.074245 2.127347 16 H 2.456976 3.479350 4.036540 1.075991 2.130286 6 7 8 9 10 6 C 0.000000 7 H 4.036586 0.000000 8 H 3.199387 2.437718 0.000000 9 H 2.121232 4.042873 4.424023 0.000000 10 H 1.074229 4.165323 2.921641 3.056287 0.000000 11 H 1.075989 5.000086 4.042901 2.437314 1.801500 12 H 3.447840 1.801448 3.056472 2.921845 4.022946 13 H 2.456968 4.251622 2.437448 4.043179 2.545368 14 H 2.392303 3.756528 3.056330 2.922396 3.106582 15 H 2.705421 2.545498 2.920718 3.056478 2.555855 16 H 3.378461 2.631172 4.042372 2.437738 3.756560 11 12 13 14 15 11 H 0.000000 12 H 4.164662 0.000000 13 H 2.631650 3.756536 0.000000 14 H 2.545663 2.555797 1.801467 0.000000 15 H 3.756544 3.106602 4.164325 4.022714 0.000000 16 H 4.251555 2.545916 4.999980 4.165321 1.801456 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 -0.977800 -1.205466 -0.256979 2 6 0 -1.412387 0.000933 0.277751 3 6 0 -0.976251 1.206807 -0.256644 4 6 0 0.976035 -1.206794 0.256942 5 6 0 1.412387 -0.001007 -0.277705 6 6 0 0.977925 1.205502 0.256604 7 1 0 -1.302059 -2.125004 0.198057 8 1 0 -1.803895 0.001115 1.279838 9 1 0 1.804689 -0.001368 -1.279478 10 1 0 0.823880 1.277588 1.317285 11 1 0 1.302309 2.124767 -0.198894 12 1 0 -0.823634 -1.277156 -1.317687 13 1 0 -1.299113 2.126617 0.198826 14 1 0 -0.822199 1.278641 -1.317345 15 1 0 0.821434 -1.278266 1.317598 16 1 0 1.299132 -2.126786 -0.198008 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907892 4.0340704 2.4718616 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 231.7646775647 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\lnw13\Labwork\3rdyr\Transtion States and Reactivity\Tutorial\Boat TS optimisation\boat-ts-QST2.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=4724635. 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) = -231.619322430 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -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=4700597. 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= 2.78D+01 3.36D+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= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.13D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.73D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.67D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.11D-10 5.62D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.45D-11 2.50D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.44D-12 5.15D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.01D-14 8.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 30 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= 1.45D+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=4700965. 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= 4.84D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-05 1.98D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 8.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-12 5.59D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-14 2.83D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 298 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 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 -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10055 -1.03224 -0.95523 -0.87201 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65471 -0.63082 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50794 -0.50755 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33711 -0.28104 Alpha virt. eigenvalues -- 0.14415 0.20680 0.28002 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33095 0.34110 0.37757 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41867 0.53032 0.53982 Alpha virt. eigenvalues -- 0.57313 0.57354 0.88003 0.88845 0.89368 Alpha virt. eigenvalues -- 0.93602 0.97943 0.98263 1.06959 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09163 1.12133 1.14694 1.20027 Alpha virt. eigenvalues -- 1.26121 1.28950 1.29576 1.31546 1.33179 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41957 1.43380 Alpha virt. eigenvalues -- 1.45980 1.48861 1.61264 1.62748 1.67683 Alpha virt. eigenvalues -- 1.77722 1.95844 2.00065 2.28237 2.30823 Alpha virt. eigenvalues -- 2.75431 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373194 0.438426 -0.112884 0.093383 -0.055833 -0.018449 2 C 0.438426 5.303806 0.438515 -0.055862 -0.052682 -0.055817 3 C -0.112884 0.438515 5.373181 -0.018453 -0.055810 0.093219 4 C 0.093383 -0.055862 -0.018453 5.373188 0.438413 -0.112868 5 C -0.055833 -0.052682 -0.055810 0.438413 5.303822 0.438484 6 C -0.018449 -0.055817 0.093219 -0.112868 0.438484 5.373189 7 H 0.387635 -0.044462 0.003385 -0.010565 0.001084 0.000187 8 H -0.042366 0.407689 -0.042383 0.000216 0.000010 0.000218 9 H 0.000214 0.000010 0.000218 -0.042347 0.407691 -0.042367 10 H 0.000460 -0.006393 -0.021007 0.000555 -0.049740 0.397106 11 H 0.000187 0.001084 -0.010539 0.003386 -0.044494 0.387650 12 H 0.397076 -0.049724 0.000555 -0.021001 -0.006387 0.000461 13 H 0.003386 -0.044480 0.387647 0.000187 0.001084 -0.010553 14 H 0.000552 -0.049733 0.397091 0.000461 -0.006386 -0.020994 15 H -0.021025 -0.006399 0.000461 0.397094 -0.049729 0.000559 16 H -0.010555 0.001084 0.000187 0.387636 -0.044463 0.003384 7 8 9 10 11 12 1 C 0.387635 -0.042366 0.000214 0.000460 0.000187 0.397076 2 C -0.044462 0.407689 0.000010 -0.006393 0.001084 -0.049724 3 C 0.003385 -0.042383 0.000218 -0.021007 -0.010539 0.000555 4 C -0.010565 0.000216 -0.042347 0.000555 0.003386 -0.021001 5 C 0.001084 0.000010 0.407691 -0.049740 -0.044494 -0.006387 6 C 0.000187 0.000218 -0.042367 0.397106 0.387650 0.000461 7 H 0.471741 -0.002376 -0.000016 -0.000011 0.000000 -0.024077 8 H -0.002376 0.468732 0.000004 0.000398 -0.000016 0.002274 9 H -0.000016 0.000004 0.468663 0.002274 -0.002379 0.000397 10 H -0.000011 0.000398 0.002274 0.474381 -0.024075 -0.000005 11 H 0.000000 -0.000016 -0.002379 -0.024075 0.471761 -0.000011 12 H -0.024077 0.002274 0.000397 -0.000005 -0.000011 0.474390 13 H -0.000062 -0.002378 -0.000016 -0.000564 -0.000293 -0.000042 14 H -0.000042 0.002274 0.000396 0.000958 -0.000563 0.001856 15 H -0.000563 0.000399 0.002273 0.001855 -0.000042 0.000960 16 H -0.000293 -0.000016 -0.002375 -0.000042 -0.000062 -0.000562 13 14 15 16 1 C 0.003386 0.000552 -0.021025 -0.010555 2 C -0.044480 -0.049733 -0.006399 0.001084 3 C 0.387647 0.397091 0.000461 0.000187 4 C 0.000187 0.000461 0.397094 0.387636 5 C 0.001084 -0.006386 -0.049729 -0.044463 6 C -0.010553 -0.020994 0.000559 0.003384 7 H -0.000062 -0.000042 -0.000563 -0.000293 8 H -0.002378 0.002274 0.000399 -0.000016 9 H -0.000016 0.000396 0.002273 -0.002375 10 H -0.000564 0.000958 0.001855 -0.000042 11 H -0.000293 -0.000563 -0.000042 -0.000062 12 H -0.000042 0.001856 0.000960 -0.000562 13 H 0.471749 -0.024077 -0.000011 0.000000 14 H -0.024077 0.474383 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474399 -0.024076 16 H 0.000000 -0.000011 -0.024076 0.471737 Mulliken charges: 1 1 C -0.433402 2 C -0.225063 3 C -0.433383 4 C -0.433423 5 C -0.225065 6 C -0.433409 7 H 0.218433 8 H 0.207321 9 H 0.207359 10 H 0.223849 11 H 0.218405 12 H 0.223839 13 H 0.218423 14 H 0.223839 15 H 0.223850 16 H 0.218425 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008870 2 C -0.017741 3 C 0.008879 4 C 0.008853 5 C -0.017705 6 C 0.008845 APT charges: 1 1 C 0.084277 2 C -0.212549 3 C 0.084216 4 C 0.084118 5 C -0.212400 6 C 0.084159 7 H 0.018028 8 H 0.027460 9 H 0.027456 10 H -0.009714 11 H 0.018031 12 H -0.009732 13 H 0.018047 14 H -0.009711 15 H -0.009727 16 H 0.018041 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092573 2 C -0.185089 3 C 0.092552 4 C 0.092432 5 C -0.184944 6 C 0.092476 Electronic spatial extent (au): = 569.8556 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0007 Y= -0.0003 Z= -0.0001 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3755 YY= -35.6415 ZZ= -36.8763 XY= 0.0066 XZ= -2.0254 YZ= 0.0014 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4111 YY= 3.3230 ZZ= 2.0881 XY= 0.0066 XZ= -2.0254 YZ= 0.0014 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0102 YYY= -0.0029 ZZZ= 0.0008 XYY= 0.0000 XXY= -0.0004 XXZ= -0.0047 XZZ= -0.0005 YZZ= 0.0019 YYZ= 0.0002 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6029 YYYY= -308.1985 ZZZZ= -86.5012 XXXY= 0.0450 XXXZ= -13.2372 YYYX= 0.0134 YYYZ= 0.0083 ZZZX= -2.6552 ZZZY= 0.0023 XXYY= -111.4765 XXZZ= -73.4565 YYZZ= -68.8254 XXYZ= 0.0039 YYXZ= -4.0245 ZZXY= 0.0025 N-N= 2.317646775647D+02 E-N=-1.001870387609D+03 KE= 2.312269447357D+02 Exact polarizability: 64.156 0.007 70.938 -5.802 0.004 49.764 Approx polarizability: 63.861 0.005 69.188 -7.399 0.005 45.877 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 --- -817.9318 -3.4239 -2.7595 -0.0005 -0.0003 0.0004 Low frequencies --- 1.5803 209.5546 396.0937 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0458787 2.5573966 0.4528211 Diagonal vibrational hyperpolarizability: 0.0456358 -0.0222436 -0.0156043 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 -- -817.9318 209.5546 396.0937 Red. masses -- 9.8865 2.2190 6.7670 Frc consts -- 3.8970 0.0574 0.6255 IR Inten -- 5.8556 1.5771 0.0000 Raman Activ -- 0.0001 0.0000 16.9215 Depolar (P) -- 0.3046 0.4174 0.3841 Depolar (U) -- 0.4670 0.5889 0.5550 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 2 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 3 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 4 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 5 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 6 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 8 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 9 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 10 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 11 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 12 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 13 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 14 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 15 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 16 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 4 5 6 A A A Frequencies -- 419.2267 422.0580 497.1139 Red. masses -- 4.3753 1.9981 1.8038 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0013 6.3542 0.0000 Raman Activ -- 17.2153 0.0033 3.8808 Depolar (P) -- 0.7500 0.7500 0.5423 Depolar (U) -- 0.8571 0.8571 0.7032 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 2 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 3 6 -0.20 0.17 -0.04 -0.04 -0.05 -0.06 0.00 -0.09 -0.06 4 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 5 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 6 6 -0.20 -0.17 -0.04 -0.04 0.05 -0.06 0.00 -0.09 0.06 7 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 8 1 0.01 0.11 0.01 0.37 0.00 0.25 0.10 0.00 0.15 9 1 0.01 -0.11 0.01 0.37 0.00 0.25 -0.10 0.00 -0.15 10 1 -0.26 -0.22 -0.05 -0.18 0.24 -0.09 -0.02 -0.36 0.08 11 1 -0.16 -0.14 0.04 0.02 -0.02 -0.16 -0.05 0.04 0.28 12 1 0.25 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 13 1 -0.16 0.14 0.04 0.02 0.02 -0.16 0.05 0.04 -0.28 14 1 -0.26 0.22 -0.05 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 15 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 16 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 7 8 9 A A A Frequencies -- 528.1117 574.8471 876.2322 Red. masses -- 1.5775 2.6371 1.6026 Frc consts -- 0.2592 0.5134 0.7250 IR Inten -- 1.2933 0.0000 171.5175 Raman Activ -- 0.0000 36.2151 0.0178 Depolar (P) -- 0.7187 0.7495 0.7270 Depolar (U) -- 0.8363 0.8568 0.8419 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 2 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.14 0.00 0.01 3 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 4 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.03 0.01 5 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 6 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.03 0.01 7 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.35 0.03 -0.11 8 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.31 0.00 -0.17 9 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.35 0.00 -0.18 10 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.15 0.03 0.03 11 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.38 0.03 -0.12 12 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.13 0.03 0.03 13 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.35 -0.03 -0.11 14 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 15 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.15 -0.03 0.03 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.37 -0.03 -0.12 10 11 12 A A A Frequencies -- 876.6825 905.2839 909.6663 Red. masses -- 1.3916 1.1815 1.1447 Frc consts -- 0.6302 0.5705 0.5581 IR Inten -- 0.3140 30.1988 0.0007 Raman Activ -- 9.7292 0.0000 0.7403 Depolar (P) -- 0.7223 0.7452 0.7500 Depolar (U) -- 0.8388 0.8540 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 2 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 3 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 4 6 0.00 -0.03 -0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 5 6 -0.10 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 6 6 0.00 0.03 -0.02 0.02 0.04 0.01 0.02 0.03 -0.04 7 1 -0.32 -0.02 -0.16 0.42 -0.02 0.17 -0.21 -0.11 -0.25 8 1 -0.43 0.00 -0.17 0.00 -0.11 0.00 0.00 0.06 0.00 9 1 0.40 0.00 0.15 0.00 -0.11 0.00 0.00 -0.06 0.00 10 1 -0.13 -0.06 -0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 11 1 0.29 0.02 0.15 0.42 -0.02 0.17 0.21 0.11 0.26 12 1 0.14 0.06 0.04 0.18 -0.03 0.05 0.29 0.20 0.07 13 1 -0.32 0.02 -0.16 -0.42 -0.02 -0.17 0.20 -0.11 0.25 14 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 15 1 -0.13 0.06 -0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 16 1 0.29 -0.02 0.15 -0.42 -0.02 -0.17 -0.21 0.11 -0.26 13 14 15 A A A Frequencies -- 1019.1755 1087.1682 1097.1160 Red. masses -- 1.2973 1.9465 1.2731 Frc consts -- 0.7939 1.3555 0.9029 IR Inten -- 3.4757 0.0001 38.3722 Raman Activ -- 0.0000 36.4017 0.0000 Depolar (P) -- 0.3364 0.1283 0.3882 Depolar (U) -- 0.5035 0.2274 0.5593 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 2 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 3 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 4 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 5 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 6 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 7 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 0.12 0.14 0.20 8 1 0.00 0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 9 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 10 1 0.24 0.29 0.10 -0.02 0.09 -0.01 -0.25 -0.08 -0.05 11 1 -0.01 -0.15 -0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 12 1 0.24 0.29 0.10 0.02 -0.09 0.01 -0.25 -0.08 -0.05 13 1 0.01 -0.15 0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 14 1 -0.24 0.29 -0.10 0.02 0.09 0.01 -0.25 0.08 -0.05 15 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 -0.24 0.08 -0.05 16 1 0.01 -0.15 0.23 -0.14 0.22 -0.28 0.11 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.4060 1135.3358 1137.3249 Red. masses -- 1.0524 1.7029 1.0261 Frc consts -- 0.7604 1.2933 0.7820 IR Inten -- 0.0001 4.2839 2.7782 Raman Activ -- 3.5606 0.0000 0.0000 Depolar (P) -- 0.7500 0.2455 0.4831 Depolar (U) -- 0.8571 0.3943 0.6515 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 3 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 4 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 5 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 6 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 7 1 -0.26 0.16 0.10 0.31 -0.27 -0.10 -0.24 0.12 0.06 8 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 9 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 10 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 11 1 0.26 -0.16 -0.10 0.31 -0.27 -0.10 -0.24 0.12 0.06 12 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 13 1 0.26 0.16 -0.10 0.31 0.26 -0.09 0.24 0.12 -0.06 14 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 15 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 16 1 -0.26 -0.16 0.10 0.31 0.26 -0.09 0.24 0.12 -0.06 19 20 21 A A A Frequencies -- 1164.9262 1222.0031 1247.3762 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9823 12.6130 7.7095 Depolar (P) -- 0.6644 0.0863 0.7500 Depolar (U) -- 0.7984 0.1589 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 2 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 3 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 4 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 5 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 6 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 7 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.07 -0.09 8 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 9 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 10 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 11 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 12 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 13 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 14 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 15 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 16 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 22 23 24 A A A Frequencies -- 1267.1774 1367.8098 1391.5509 Red. masses -- 1.3422 1.4594 1.8721 Frc consts -- 1.2698 1.6087 2.1359 IR Inten -- 6.2106 2.9339 0.0000 Raman Activ -- 0.0001 0.0002 23.8909 Depolar (P) -- 0.7128 0.2898 0.2107 Depolar (U) -- 0.8323 0.4494 0.3480 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 2 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 3 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 4 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 5 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 6 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 7 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 8 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 9 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 10 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 11 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 12 1 -0.40 0.08 -0.06 0.20 -0.19 -0.02 -0.19 0.39 0.03 13 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 14 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 15 1 -0.40 -0.08 -0.07 -0.20 -0.19 0.02 0.19 0.39 -0.03 16 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 25 26 27 A A A Frequencies -- 1411.8387 1414.4203 1575.2001 Red. masses -- 1.3658 1.9614 1.4008 Frc consts -- 1.6040 2.3120 2.0478 IR Inten -- 0.0010 1.1712 4.9071 Raman Activ -- 26.0906 0.0218 0.0000 Depolar (P) -- 0.7500 0.7498 0.2349 Depolar (U) -- 0.8571 0.8570 0.3804 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.05 0.04 -0.02 -0.08 -0.02 -0.01 0.02 2 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 3 6 0.03 0.05 -0.05 0.05 0.03 -0.08 0.02 -0.01 -0.02 4 6 -0.03 -0.05 0.05 0.04 0.02 -0.08 0.02 -0.01 -0.02 5 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 6 6 0.03 -0.05 -0.05 0.05 -0.03 -0.08 -0.02 -0.01 0.02 7 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 8 1 0.00 -0.62 0.00 -0.03 -0.02 0.17 0.00 -0.50 0.00 9 1 0.00 0.62 0.00 -0.03 0.02 0.17 0.00 -0.50 0.00 10 1 0.07 -0.19 -0.04 0.12 -0.39 -0.05 0.00 -0.14 0.03 11 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 12 1 -0.08 0.21 0.04 0.12 -0.37 -0.04 0.00 -0.14 0.03 13 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 14 1 0.07 0.19 -0.04 0.12 0.39 -0.05 0.00 -0.14 -0.03 15 1 -0.08 -0.21 0.04 0.12 0.37 -0.04 0.00 -0.14 -0.03 16 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9468 1677.7148 1679.4597 Red. masses -- 1.2442 1.4322 1.2231 Frc consts -- 1.8906 2.3751 2.0327 IR Inten -- 0.0000 0.1985 11.5317 Raman Activ -- 18.3193 0.0012 0.0000 Depolar (P) -- 0.7500 0.7495 0.7486 Depolar (U) -- 0.8571 0.8568 0.8562 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 3 6 0.00 0.00 0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 4 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 5 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 6 6 0.00 0.00 0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 7 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 8 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 9 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 10 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 0.07 0.33 -0.05 11 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 12 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 0.07 0.33 -0.05 13 1 0.07 0.19 -0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 14 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 0.07 -0.33 -0.05 15 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 0.07 -0.33 -0.05 16 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.7053 1731.9954 3299.2266 Red. masses -- 1.2186 2.5166 1.0604 Frc consts -- 2.0281 4.4479 6.8008 IR Inten -- 0.0000 0.0000 18.9769 Raman Activ -- 18.7494 3.3282 0.0956 Depolar (P) -- 0.7470 0.7500 0.7469 Depolar (U) -- 0.8552 0.8571 0.8551 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.03 -0.02 0.11 0.03 -0.01 -0.03 -0.01 2 6 -0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 3 6 0.01 0.06 -0.03 0.02 0.12 -0.03 0.00 0.03 -0.01 4 6 -0.01 -0.06 0.03 -0.02 -0.11 0.03 0.00 0.03 -0.01 5 6 0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 -0.02 6 6 -0.01 0.06 0.03 0.02 -0.12 -0.03 0.00 -0.03 -0.01 7 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 0.11 0.33 -0.17 8 1 -0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 0.26 9 1 0.02 0.00 -0.03 0.00 -0.34 0.00 -0.11 0.00 0.26 10 1 -0.07 -0.33 0.05 0.04 0.32 -0.06 -0.04 0.01 0.24 11 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 0.10 0.31 -0.16 12 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 -0.05 0.01 0.27 13 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 0.10 -0.31 -0.16 14 1 0.07 -0.33 -0.05 0.04 -0.32 -0.06 -0.04 -0.01 0.24 15 1 -0.07 0.32 0.05 -0.04 0.32 0.06 -0.05 -0.01 0.27 16 1 0.06 0.15 -0.32 0.03 0.02 -0.22 0.11 -0.34 -0.17 34 35 36 A A A Frequencies -- 3299.7185 3304.0229 3306.0818 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7927 6.8397 6.8075 IR Inten -- 0.0359 0.0044 42.1389 Raman Activ -- 48.5657 148.8454 0.0135 Depolar (P) -- 0.7500 0.2694 0.4541 Depolar (U) -- 0.8571 0.4245 0.6246 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 2 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 3 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 4 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 5 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 6 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 7 1 -0.10 -0.31 0.16 0.10 0.30 -0.15 0.11 0.31 -0.16 8 1 0.00 0.00 0.01 -0.14 0.00 0.36 0.00 0.00 0.00 9 1 -0.01 0.00 0.01 0.14 0.00 -0.36 0.00 0.00 0.00 10 1 -0.06 0.01 0.33 0.04 -0.01 -0.23 -0.06 0.02 0.34 11 1 0.11 0.34 -0.18 -0.10 -0.29 0.15 0.11 0.31 -0.16 12 1 0.05 -0.01 -0.31 -0.04 0.01 0.23 -0.05 0.02 0.33 13 1 0.11 -0.33 -0.18 0.10 -0.29 -0.15 -0.11 0.31 0.16 14 1 -0.06 -0.01 0.33 -0.04 -0.01 0.23 0.06 0.02 -0.34 15 1 0.05 0.01 -0.31 0.04 0.01 -0.23 0.05 0.01 -0.33 16 1 -0.10 0.31 0.16 -0.10 0.30 0.15 -0.11 0.31 0.16 37 38 39 A A A Frequencies -- 3316.8975 3319.4819 3372.5201 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0349 7.4694 IR Inten -- 26.5576 0.0013 6.2472 Raman Activ -- 0.0152 320.2162 0.0083 Depolar (P) -- 0.1268 0.1412 0.5619 Depolar (U) -- 0.2250 0.2475 0.7195 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 2 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 0.04 4 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 5 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 6 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 7 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 8 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 9 1 -0.23 0.00 0.57 0.21 0.00 -0.52 0.00 0.00 0.00 10 1 0.04 -0.01 -0.21 -0.04 0.02 0.26 -0.06 0.03 0.36 11 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 12 1 0.04 -0.01 -0.22 0.04 -0.01 -0.26 -0.06 0.03 0.36 13 1 -0.02 0.08 0.04 -0.04 0.12 0.06 0.10 -0.29 -0.14 14 1 0.04 0.01 -0.22 0.04 0.01 -0.26 0.06 0.03 -0.36 15 1 0.04 0.01 -0.21 -0.04 -0.01 0.26 0.06 0.03 -0.36 16 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 40 41 42 A A A Frequencies -- 3378.1506 3378.5061 3383.0239 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4940 7.4889 7.4996 IR Inten -- 0.0003 0.0055 43.2697 Raman Activ -- 124.8509 93.1908 0.0122 Depolar (P) -- 0.6435 0.7500 0.7500 Depolar (U) -- 0.7830 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 4 6 -0.01 0.02 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 5 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 6 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 7 1 -0.09 -0.28 0.13 0.10 0.29 -0.14 0.09 0.27 -0.13 8 1 -0.06 0.00 0.16 0.00 0.00 0.00 0.06 0.00 -0.16 9 1 0.06 0.00 -0.16 0.00 0.00 0.00 0.06 0.00 -0.16 10 1 0.06 -0.03 -0.35 -0.06 0.03 0.37 0.06 -0.03 -0.37 11 1 0.09 0.28 -0.14 -0.10 -0.28 0.13 0.09 0.27 -0.13 12 1 -0.06 0.03 0.34 0.06 -0.03 -0.38 0.06 -0.03 -0.36 13 1 -0.10 0.29 0.14 -0.09 0.27 0.13 0.09 -0.27 -0.13 14 1 -0.06 -0.03 0.36 -0.05 -0.03 0.36 0.06 0.03 -0.37 15 1 0.06 0.03 -0.35 0.06 0.03 -0.37 0.06 0.03 -0.36 16 1 0.10 -0.29 -0.14 0.09 -0.28 -0.13 0.09 -0.27 -0.13 ------------------- - 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 -- 393.12221 447.37475 730.11419 X 0.99990 0.00046 -0.01382 Y -0.00046 1.00000 0.00001 Z 0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19360 0.11863 Rotational constants (GHZ): 4.59079 4.03407 2.47186 1 imaginary frequencies ignored. Zero-point vibrational energy 400714.0 (Joules/Mol) 95.77295 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.50 569.89 603.17 607.25 715.24 (Kelvin) 759.83 827.08 1260.70 1261.35 1302.50 1308.81 1466.36 1564.19 1578.50 1593.31 1633.49 1636.35 1676.07 1758.19 1794.69 1823.18 1967.97 2002.13 2031.32 2035.03 2266.36 2310.60 2413.85 2416.36 2418.16 2491.95 4746.85 4747.55 4753.75 4756.71 4772.27 4775.99 4852.30 4860.40 4860.91 4867.41 Zero-point correction= 0.152624 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124118 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461339 Sum of electronic and thermal Enthalpies= -231.460395 Sum of electronic and thermal Free Energies= -231.495204 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.886 7.778 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.812213D-57 -57.090330 -131.455343 Total V=0 0.129314D+14 13.111644 30.190676 Vib (Bot) 0.216636D-69 -69.664269 -160.407907 Vib (Bot) 1 0.947971D+00 -0.023205 -0.053431 Vib (Bot) 2 0.451268D+00 -0.345565 -0.795693 Vib (Bot) 3 0.419089D+00 -0.377694 -0.869673 Vib (Bot) 4 0.415376D+00 -0.381558 -0.878571 Vib (Bot) 5 0.331461D+00 -0.479568 -1.104247 Vib (Bot) 6 0.303364D+00 -0.518036 -1.192822 Vib (Bot) 7 0.266450D+00 -0.574385 -1.322570 Vib (V=0) 0.344910D+01 0.537705 1.238112 Vib (V=0) 1 0.157175D+01 0.196384 0.452190 Vib (V=0) 2 0.117353D+01 0.069494 0.160017 Vib (V=0) 3 0.115241D+01 0.061606 0.141853 Vib (V=0) 4 0.115003D+01 0.060709 0.139787 Vib (V=0) 5 0.109989D+01 0.041349 0.095209 Vib (V=0) 6 0.108483D+01 0.035363 0.081426 Vib (V=0) 7 0.106656D+01 0.027987 0.064443 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128275D+06 5.108141 11.761930 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028277 0.000017575 0.000006374 2 6 -0.000027273 -0.000008016 0.000009372 3 6 -0.000002599 -0.000004926 -0.000031851 4 6 -0.000036391 -0.000021784 -0.000026227 5 6 0.000038589 0.000018460 0.000064070 6 6 0.000022875 -0.000006328 0.000008117 7 1 -0.000006245 0.000010828 -0.000012263 8 1 -0.000012268 -0.000003874 0.000005238 9 1 -0.000030413 -0.000002011 -0.000003873 10 1 -0.000006714 0.000006042 -0.000011060 11 1 0.000003156 0.000005065 -0.000005832 12 1 -0.000001311 0.000003736 -0.000006987 13 1 -0.000008905 0.000003365 -0.000006202 14 1 0.000005143 -0.000004864 0.000003272 15 1 0.000017753 -0.000004240 0.000006441 16 1 0.000016326 -0.000009028 0.000001410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064070 RMS 0.000017582 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039260 RMS 0.000012437 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 --- -0.27701 0.00750 0.00888 0.01579 0.01603 Eigenvalues --- 0.01703 0.02539 0.02691 0.02834 0.02950 Eigenvalues --- 0.03104 0.03642 0.03929 0.04884 0.05161 Eigenvalues --- 0.05728 0.07221 0.07925 0.08185 0.08290 Eigenvalues --- 0.08513 0.08844 0.09575 0.14240 0.14940 Eigenvalues --- 0.15545 0.16618 0.29221 0.38966 0.39052 Eigenvalues --- 0.39059 0.39123 0.39258 0.39441 0.39647 Eigenvalues --- 0.39761 0.39762 0.39920 0.46503 0.47694 Eigenvalues --- 0.53294 0.59834 Eigenvectors required to have negative eigenvalues: A25 A10 A1 A16 R10 1 0.25436 0.25432 -0.25431 -0.25430 -0.24273 R1 R5 R13 A20 A2 1 -0.24271 0.24266 0.24263 0.15539 0.15539 Angle between quadratic step and forces= 69.06 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029248 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62543 -0.00004 0.00000 -0.00009 -0.00009 2.62534 R2 5.94630 0.00002 0.00000 0.00003 0.00003 5.94634 R3 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R4 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R5 2.62524 0.00000 0.00000 0.00010 0.00010 2.62534 R6 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R7 5.94608 0.00003 0.00000 0.00026 0.00026 5.94634 R8 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R9 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R10 2.62541 -0.00004 0.00000 -0.00007 -0.00007 2.62534 R11 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 R12 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R13 2.62523 0.00001 0.00000 0.00011 0.00011 2.62534 R14 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R15 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R16 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 A1 1.00780 0.00004 0.00000 -0.00001 -0.00001 1.00778 A2 2.07721 -0.00002 0.00000 -0.00014 -0.00014 2.07707 A3 2.07473 0.00000 0.00000 0.00001 0.00001 2.07474 A4 2.45447 -0.00001 0.00000 -0.00014 -0.00014 2.45433 A5 1.69420 -0.00001 0.00000 0.00017 0.00017 1.69437 A6 1.98645 0.00001 0.00000 0.00006 0.00006 1.98651 A7 2.10305 0.00000 0.00000 0.00009 0.00009 2.10314 A8 2.06289 -0.00002 0.00000 -0.00007 -0.00007 2.06283 A9 2.06281 0.00001 0.00000 0.00002 0.00002 2.06283 A10 1.00767 0.00000 0.00000 0.00011 0.00011 1.00778 A11 2.07716 0.00000 0.00000 -0.00008 -0.00008 2.07707 A12 2.07475 0.00000 0.00000 -0.00001 -0.00001 2.07474 A13 2.45406 0.00002 0.00000 0.00027 0.00027 2.45433 A14 1.69460 -0.00001 0.00000 -0.00022 -0.00022 1.69437 A15 1.98651 0.00000 0.00000 0.00001 0.00001 1.98651 A16 1.00785 0.00003 0.00000 -0.00006 -0.00006 1.00778 A17 1.69401 0.00000 0.00000 0.00037 0.00037 1.69437 A18 2.45459 -0.00001 0.00000 -0.00026 -0.00026 2.45433 A19 2.07477 0.00000 0.00000 -0.00002 -0.00002 2.07474 A20 2.07722 -0.00003 0.00000 -0.00014 -0.00014 2.07707 A21 1.98646 0.00001 0.00000 0.00005 0.00005 1.98651 A22 2.10311 0.00000 0.00000 0.00003 0.00003 2.10314 A23 2.06300 -0.00002 0.00000 -0.00017 -0.00017 2.06283 A24 2.06288 0.00001 0.00000 -0.00005 -0.00005 2.06283 A25 1.00767 0.00000 0.00000 0.00011 0.00011 1.00778 A26 1.69456 0.00000 0.00000 -0.00019 -0.00019 1.69437 A27 2.45417 0.00001 0.00000 0.00017 0.00017 2.45433 A28 2.07475 0.00001 0.00000 0.00000 0.00000 2.07474 A29 2.07703 0.00000 0.00000 0.00005 0.00005 2.07707 A30 1.98656 0.00000 0.00000 -0.00005 -0.00005 1.98651 D1 0.76319 0.00000 0.00000 -0.00003 -0.00003 0.76316 D2 -2.02379 0.00000 0.00000 -0.00017 -0.00017 -2.02396 D3 3.10283 0.00001 0.00000 -0.00015 -0.00015 3.10268 D4 0.31585 0.00001 0.00000 -0.00029 -0.00029 0.31556 D5 -0.62479 -0.00001 0.00000 -0.00024 -0.00024 -0.62503 D6 2.87141 -0.00001 0.00000 -0.00038 -0.00038 2.87103 D7 3.14125 0.00001 0.00000 0.00034 0.00034 3.14159 D8 1.05039 0.00000 0.00000 0.00025 0.00025 1.05064 D9 -1.43600 0.00000 0.00000 0.00047 0.00047 -1.43552 D10 1.43500 0.00000 0.00000 0.00052 0.00052 1.43552 D11 -0.65586 -0.00001 0.00000 0.00042 0.00042 -0.65543 D12 3.14094 0.00000 0.00000 0.00065 0.00065 3.14159 D13 -1.05089 0.00001 0.00000 0.00025 0.00025 -1.05064 D14 3.14144 0.00000 0.00000 0.00016 0.00016 3.14159 D15 0.65505 0.00000 0.00000 0.00038 0.00038 0.65543 D16 -0.76338 0.00002 0.00000 0.00022 0.00022 -0.76316 D17 -3.10253 0.00000 0.00000 -0.00015 -0.00015 -3.10268 D18 0.62503 0.00000 0.00000 0.00000 0.00000 0.62503 D19 2.02361 0.00002 0.00000 0.00035 0.00035 2.02396 D20 -0.31554 0.00000 0.00000 -0.00003 -0.00003 -0.31556 D21 -2.87116 0.00000 0.00000 0.00012 0.00012 -2.87103 D22 3.14140 0.00000 0.00000 0.00019 0.00019 -3.14159 D23 -1.05058 0.00000 0.00000 -0.00006 -0.00006 -1.05064 D24 1.43515 0.00000 0.00000 0.00037 0.00037 1.43552 D25 -1.43557 0.00000 0.00000 0.00005 0.00005 -1.43552 D26 0.65563 -0.00001 0.00000 -0.00020 -0.00020 0.65543 D27 3.14135 0.00000 0.00000 0.00024 0.00024 -3.14159 D28 1.05056 0.00000 0.00000 0.00008 0.00008 1.05064 D29 -3.14142 -0.00001 0.00000 -0.00018 -0.00018 -3.14159 D30 -0.65570 0.00000 0.00000 0.00026 0.00026 -0.65543 D31 0.76314 0.00000 0.00000 0.00002 0.00002 0.76316 D32 -2.02459 0.00001 0.00000 0.00063 0.00063 -2.02396 D33 -0.62458 -0.00002 0.00000 -0.00045 -0.00045 -0.62503 D34 2.87088 -0.00001 0.00000 0.00016 0.00016 2.87103 D35 3.10293 0.00001 0.00000 -0.00025 -0.00025 3.10268 D36 0.31521 0.00002 0.00000 0.00036 0.00036 0.31556 D37 -0.76329 0.00002 0.00000 0.00013 0.00013 -0.76316 D38 0.62507 0.00000 0.00000 -0.00004 -0.00004 0.62503 D39 -3.10262 0.00001 0.00000 -0.00007 -0.00007 -3.10268 D40 2.02446 0.00000 0.00000 -0.00050 -0.00050 2.02396 D41 -2.87036 -0.00001 0.00000 -0.00067 -0.00067 -2.87103 D42 -0.31487 -0.00001 0.00000 -0.00070 -0.00070 -0.31556 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000984 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-4.719394D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,6) 3.1466 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0759 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1465 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3892 -DE/DX = 0.0 ! ! R14 R(5,9) 1.0758 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7424 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0155 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8734 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.6307 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.0708 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.8152 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.4962 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.1951 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.19 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7353 -DE/DX = 0.0 ! ! A11 A(2,3,13) 119.0123 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8746 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.6071 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.0932 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.8184 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7454 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0594 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.6379 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8754 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.0158 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8159 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.4993 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.2012 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.1943 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7351 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.091 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.6133 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.8742 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0049 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.8217 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.7274 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -115.9547 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.779 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.0969 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.7981 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.5199 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 179.9804 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.183 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.2765 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2196 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5778 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 179.9628 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.2115 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 179.991 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.5316 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7385 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.762 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.8118 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 115.9446 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.0789 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.5052 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -180.0109 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.1935 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.2278 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.2524 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.5649 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -180.0137 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.1928 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) -179.9899 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.5686 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.7244 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -116.0004 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.7861 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.4891 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.785 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.0602 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.7334 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.8141 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.7667 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 115.9929 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.4597 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.0405 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RHF|3-21G|C6H10|LNW13|27-Oct-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Tit le Card Required||0,1|C,-1.5133660951,-0.0898178055,0.4207317241|C,-1. 1088512723,0.4960104455,-0.7723209769|C,-0.1410896633,-0.1106771938,-1 .5630742161|C,0.1409039773,0.110993819,1.5629461998|C,1.1087578849,-0. 4959757322,0.7723642246|C,1.5133802191,0.0894168113,-0.4207430263|H,-2 .2382089999,0.4184485135,1.032302733|H,-1.2922503429,1.5470947526,-0.9 103220255|H,1.2927422012,-1.5468723329,0.910985865|H,1.5714744997,1.16 04618745,-0.4795320701|H,2.238107806,-0.4193227198,-1.0320575219|H,-1. 5711405961,-1.1609121145,0.4792615605|H,0.1806216925,0.381826429,-2.46 40107614|H,-0.1173870791,-1.1829930647,-1.6226929101|H,0.1169554667,1. 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