Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4104. 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 17-Nov-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&prod uctofdielsalder(AM1).chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt=qst2 freq am1 geom=connectivity integral=grid=ultrafine ------------------------------------------------------------- 1/5=1,14=-1,18=20,26=1,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1,27=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 -0.41173 0.69293 -0.6997 C -1.73154 0.38535 -0.70733 C -2.3145 -0.53287 0.38291 C -1.5077 -1.03333 1.34995 C 0.53123 -0.74343 1.54643 C 1.07392 -0.05092 0.56931 H -0.46564 -0.79048 1.35597 H -1.91274 -1.67132 2.10745 H -3.35656 -0.77572 0.37688 H -2.36856 0.78049 -1.47086 H 0.22529 0.29779 0.06382 H -0.00668 1.33091 -1.45721 H 1.46019 -0.52281 -0.31434 H 0.44936 -1.81321 1.50654 H 0.14458 -0.27151 2.4299 H 1.15618 1.01882 0.60939 Add virtual bond connecting atoms H7 and C5 Dist= 1.92D+00. Add virtual bond connecting atoms H11 and C6 Dist= 1.98D+00. ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.16378 1.42006 -0.41357 C 0.46314 2.63374 -0.41456 C -0.93826 2.63381 -0.41499 C -1.63902 1.4202 -0.41443 C -0.93838 0.20652 -0.41343 C 0.46302 0.20645 -0.413 H -2.27166 1.42078 0.44851 H -2.27113 1.41968 -1.27775 H -1.47321 3.56049 -0.41575 H 0.99819 3.56036 -0.415 H 1.79589 1.42058 0.44976 H 1.79642 1.41947 -1.27651 H 0.77944 -0.34178 -1.27569 H -1.25433 -0.34168 -1.27631 H -1.25486 -0.34057 0.44996 H 0.77891 -0.34067 0.45058 Iteration 1 RMS(Cart)= 0.06481330 RMS(Int)= 0.79969110 Iteration 2 RMS(Cart)= 0.04953465 RMS(Int)= 0.79009468 Iteration 3 RMS(Cart)= 0.03432429 RMS(Int)= 0.78729563 Iteration 4 RMS(Cart)= 0.03073585 RMS(Int)= 0.78553766 Iteration 5 RMS(Cart)= 0.03014157 RMS(Int)= 0.78419660 Iteration 6 RMS(Cart)= 0.03074891 RMS(Int)= 0.78338106 Iteration 7 RMS(Cart)= 0.02951843 RMS(Int)= 0.78301789 Iteration 8 RMS(Cart)= 0.02374629 RMS(Int)= 0.78296309 Iteration 9 RMS(Cart)= 0.01370783 RMS(Int)= 0.78191201 Iteration 10 RMS(Cart)= 0.02458990 RMS(Int)= 0.76949471 Iteration 11 RMS(Cart)= 0.01538261 RMS(Int)= 0.76336493 Iteration 12 RMS(Cart)= 0.01489522 RMS(Int)= 0.75945660 Iteration 13 RMS(Cart)= 0.01308441 RMS(Int)= 0.75681847 Iteration 14 RMS(Cart)= 0.01217246 RMS(Int)= 0.75492553 Iteration 15 RMS(Cart)= 0.01032784 RMS(Int)= 0.75359794 Iteration 16 RMS(Cart)= 0.00728176 RMS(Int)= 0.75239723 Iteration 17 RMS(Cart)= 0.00419327 RMS(Int)= 0.75156071 Iteration 18 RMS(Cart)= 0.00263912 RMS(Int)= 0.75102471 Iteration 19 RMS(Cart)= 0.00169577 RMS(Int)= 0.75067822 Iteration 20 RMS(Cart)= 0.00110395 RMS(Int)= 0.75045049 Iteration 21 RMS(Cart)= 0.00072886 RMS(Int)= 0.75029882 Iteration 22 RMS(Cart)= 0.00048971 RMS(Int)= 0.75019687 Iteration 23 RMS(Cart)= 0.00033621 RMS(Int)= 0.75012786 Iteration 24 RMS(Cart)= 0.00023674 RMS(Int)= 0.75008091 Iteration 25 RMS(Cart)= 0.00017131 RMS(Int)= 0.75004882 Iteration 26 RMS(Cart)= 0.00012731 RMS(Int)= 0.75002680 Iteration 27 RMS(Cart)= 0.00009687 RMS(Int)= 0.75001162 Iteration 28 RMS(Cart)= 0.00007513 RMS(Int)= 0.75000112 Iteration 29 RMS(Cart)= 0.00005909 RMS(Int)= 0.74999382 Iteration 30 RMS(Cart)= 0.00004695 RMS(Int)= 0.74998873 Iteration 31 RMS(Cart)= 0.00003755 RMS(Int)= 0.74998516 Iteration 32 RMS(Cart)= 0.00003017 RMS(Int)= 0.74998264 Iteration 33 RMS(Cart)= 0.00002430 RMS(Int)= 0.74998085 Iteration 34 RMS(Cart)= 0.00001961 RMS(Int)= 0.74997957 Iteration 35 RMS(Cart)= 0.00001583 RMS(Int)= 0.74997866 Iteration 36 RMS(Cart)= 0.00001280 RMS(Int)= 0.74997800 Iteration 37 RMS(Cart)= 0.00001034 RMS(Int)= 0.74997752 Iteration 38 RMS(Cart)= 0.00000836 RMS(Int)= 0.74997717 Iteration 39 RMS(Cart)= 0.00000676 RMS(Int)= 0.74997692 Iteration 40 RMS(Cart)= 0.00000546 RMS(Int)= 0.74997673 Iteration 41 RMS(Cart)= 0.00000442 RMS(Int)= 0.74997658 Iteration 42 RMS(Cart)= 0.00000357 RMS(Int)= 0.74997648 Iteration 43 RMS(Cart)= 0.00000289 RMS(Int)= 0.74997640 Iteration 44 RMS(Cart)= 0.00000233 RMS(Int)= 0.74997633 Iteration 45 RMS(Cart)= 0.00000188 RMS(Int)= 0.74997629 Iteration 46 RMS(Cart)= 0.00000152 RMS(Int)= 0.74997625 Iteration 47 RMS(Cart)= 0.00000123 RMS(Int)= 0.74997622 Iteration 48 RMS(Cart)= 0.00000099 RMS(Int)= 0.74997620 Iteration 1 RMS(Cart)= 0.00000080 RMS(Int)= 0.74997618 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.74997617 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.74997616 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.74997615 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.74997615 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.74997614 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.74997614 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.74997613 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.74997613 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5610 2.5554 0.0437 -0.0056 -0.1283 2 3.9508 3.4018 -0.6513 -0.5490 0.8430 3 2.0220 1.6957 0.0000 -0.3263 4 2.0220 2.0220 0.0000 0.0000 5 2.9102 2.7905 -0.1310 -0.1197 0.9142 6 2.0220 2.0220 0.0000 0.0000 7 2.5610 2.6617 0.0437 0.1007 2.3069 8 2.0220 2.0220 0.0000 0.0000 9 3.9094 3.4395 -0.6306 -0.4699 0.7452 10 2.0220 1.7106 0.0000 -0.3114 11 2.0220 2.0220 0.0000 0.0000 12 2.4847 2.5472 0.0818 0.0625 0.7641 13 1.9199 2.8561 0.9286 0.9362 1.0082 14 2.0289 2.0255 -0.0034 -0.0034 15 2.0289 2.0255 -0.0034 -0.0034 16 1.9795 2.7890 0.8988 0.8095 0.9007 17 2.0289 2.0255 -0.0034 -0.0034 18 2.0289 2.0255 -0.0034 -0.0034 19 2.2328 2.3070 -0.0692 0.0742 -1.0717 20 2.0944 1.8747 -0.1118 -0.2197 1.9649 21 2.0944 2.1158 -0.1118 0.0214 -0.1912 22 0.1577 0.9545 0.8565 0.7967 0.9302 23 1.9529 1.7801 -0.0411 -0.1728 4.2086 24 2.0944 2.1627 -0.1087 0.0683 -0.6287 25 2.0944 1.9942 0.0000 -0.1002 26 2.0944 2.1445 0.0000 0.0501 27 2.0944 2.1445 0.0000 0.0501 28 2.0944 2.1007 0.0000 0.0063 29 2.0944 2.0886 0.0000 -0.0058 30 2.0944 2.0887 0.0000 -0.0057 31 2.2178 2.2225 -0.0617 0.0048 -0.0772 32 2.0944 2.0965 -0.1118 0.0021 -0.0186 33 2.0944 2.0282 -0.1118 -0.0662 0.5917 34 0.1252 0.9755 0.8728 0.8502 0.9742 35 1.9708 1.8924 -0.0500 -0.0784 1.5685 36 2.0944 2.0140 -0.1087 -0.0804 0.7398 37 1.9933 1.9431 0.0506 -0.0501 -0.9915 38 1.3507 1.5092 0.2600 0.1585 0.6096 39 1.3539 1.6918 0.2584 0.3379 1.3074 40 1.8651 2.0200 0.2179 0.1550 0.7111 41 2.1278 2.1336 -0.1285 0.0058 -0.0448 42 2.1278 2.0731 -0.1285 -0.0547 0.4258 43 1.4425 1.8509 0.3043 0.4084 1.3421 44 1.3911 1.2042 -0.0286 -0.1869 6.5390 45 2.0276 1.9596 -0.0753 -0.0680 0.9033 46 1.9232 1.9897 0.0856 0.0664 0.7763 47 1.4831 1.5035 0.1938 0.0203 0.1050 48 1.2897 1.6337 0.2905 0.3440 1.1840 49 1.7717 1.8126 0.2646 0.0409 0.1547 50 2.1278 2.1733 -0.1285 0.0455 -0.3538 51 2.1278 2.0230 -0.1285 -0.1048 0.8154 52 1.6114 1.9838 0.2198 0.3724 1.6938 53 1.3165 1.2708 0.0087 -0.0456 54 2.0276 1.9792 -0.0753 -0.0484 0.6430 55 3.3953 2.4855 -0.9917 -0.9098 0.9174 56 3.1836 4.5141 0.9641 1.3305 1.3800 57 2.8227 1.6680 -1.0444 -1.1547 1.1056 58 0.0913 -0.0051 -0.0457 -0.0965 2.1125 59 -3.0502 3.1362 -0.0457 6.1865 -135.4501 60 0.0000 -1.0134 -1.0681 -1.0134 0.9488 61 3.1416 2.1280 -1.0681 -1.0136 0.9490 62 3.1416 2.6357 -0.5027 -0.5059 1.0063 63 0.0000 -0.5061 -0.5027 -0.5061 1.0068 64 -0.1708 -0.1059 0.0854 0.0649 0.7597 65 1.9623 2.0980 0.0870 0.1357 1.5612 66 -2.2423 -2.2088 0.0531 0.0336 0.6324 67 0.3562 1.3173 0.8900 0.9611 1.0799 68 2.4893 -2.7619 -2.2500 -5.2512 2.3338 69 -1.7153 -0.7855 0.8577 0.9298 1.0841 70 3.0561 -2.8144 -2.5961 -5.8705 2.2612 71 -1.0941 -0.6105 0.5470 0.4836 0.8841 72 0.9845 1.3659 0.5131 0.3814 0.7433 73 2.6658 2.2656 -0.1980 -0.4002 2.0215 74 -0.4758 -1.4005 -0.7654 -0.9247 1.2081 75 0.0000 0.1018 0.0000 0.1018 76 -3.1416 -2.9302 3.1416 0.2114 0.0673 77 -3.1416 -3.0396 3.1416 0.1020 0.0325 78 0.0000 0.2116 0.0000 0.2116 79 -0.0257 -0.1050 0.0129 -0.0793 -6.1661 80 0.0000 1.0837 1.0681 1.0837 1.0146 81 -3.1416 -2.6348 0.5027 0.5068 1.0081 82 3.1159 2.9270 -3.1287 -0.1888 0.0604 83 -3.1416 -2.1674 1.0681 0.9741 0.9120 84 0.0000 0.3972 0.5027 0.3972 0.7901 85 -0.0654 -0.0111 0.0327 0.0544 1.6613 86 -2.1522 -2.1640 0.0080 -0.0118 87 2.0226 2.1639 0.0568 0.1414 2.4883 88 -0.2447 -1.8300 -0.9458 -1.5853 1.6762 89 -2.3314 2.3003 2.1711 4.6317 2.1334 90 1.8433 0.3450 -0.9217 -1.4983 1.6256 91 3.0520 2.5564 -0.4579 -0.4956 1.0823 92 0.9652 0.4035 -0.4826 -0.5617 1.1639 93 -1.1432 -1.5518 -0.4338 -0.4086 0.9418 94 0.1219 0.0927 -0.0610 -0.0293 0.4798 95 -1.5683 -1.6967 -0.2839 -0.1284 0.4521 96 1.5733 1.9606 0.2815 0.3873 1.3762 97 0.1458 0.0490 -0.0729 -0.0968 1.3275 98 -1.6016 -2.2578 -0.5764 -0.6562 1.1384 99 1.5400 1.3995 -0.0110 -0.1405 12.7749 100 1.6907 1.8325 0.2227 0.1418 0.6367 101 1.7478 2.3500 0.5033 0.6021 1.1964 102 0.0005 0.0432 -0.0002 0.0427 103 -3.1411 -2.5827 0.5652 0.5584 0.9880 104 -1.4509 -1.8489 -0.3427 -0.3980 1.1616 105 -1.3938 -1.3315 -0.0621 0.0623 -1.0026 106 -3.1411 2.6449 2.5760 5.7860 2.2462 107 0.0005 0.0190 -0.0002 0.0186 108 -2.8010 -1.9962 0.7117 0.8048 1.1309 109 -0.6500 0.4156 0.9975 1.0656 1.0683 110 1.3826 2.3103 0.8795 0.9278 1.0549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3522 1.3552 1.4014 estimate D2E/DX2 ! ! R2 R(1,6) 1.8001 2.0907 1.4014 estimate D2E/DX2 ! ! R3 R(1,11) 0.8973 1.07 1.07 estimate D2E/DX2 ! ! R4 R(1,12) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.4766 1.54 1.4014 estimate D2E/DX2 ! ! R6 R(2,10) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 1.4085 1.3552 1.4014 estimate D2E/DX2 ! ! R8 R(3,9) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R9 R(4,5) 1.8201 2.0688 1.4014 estimate D2E/DX2 ! ! R10 R(4,7) 0.9052 1.07 1.07 estimate D2E/DX2 ! ! R11 R(4,8) 1.07 1.07 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3479 1.3149 1.4014 estimate D2E/DX2 ! ! R13 R(5,7) 1.5114 1.016 1.9988 estimate D2E/DX2 ! ! R14 R(5,14) 1.0718 1.0736 1.07 estimate D2E/DX2 ! ! R15 R(5,15) 1.0718 1.0736 1.07 estimate D2E/DX2 ! ! R16 R(6,11) 1.4759 1.0475 1.9988 estimate D2E/DX2 ! ! R17 R(6,13) 1.0718 1.0736 1.07 estimate D2E/DX2 ! ! R18 R(6,16) 1.0718 1.0736 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 132.1818 127.9317 120.0 estimate D2E/DX2 ! ! A2 A(2,1,11) 107.4128 120.0 107.1877 estimate D2E/DX2 ! ! A3 A(2,1,12) 121.2247 120.0 107.1877 estimate D2E/DX2 ! ! A4 A(6,1,11) 54.6864 9.0377 107.1877 estimate D2E/DX2 ! ! A5 A(6,1,12) 101.9925 111.8923 107.1877 estimate D2E/DX2 ! ! A6 A(11,1,12) 123.9159 120.0 107.5431 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.2587 120.0 120.0 estimate D2E/DX2 ! ! A8 A(1,2,10) 122.8706 120.0 120.0 estimate D2E/DX2 ! ! A9 A(3,2,10) 122.8706 120.0 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.361 120.0 120.0 estimate D2E/DX2 ! ! A11 A(2,3,9) 119.67 120.0 120.0 estimate D2E/DX2 ! ! A12 A(4,3,9) 119.672 120.0 120.0 estimate D2E/DX2 ! ! A13 A(3,4,5) 127.3415 127.0687 120.0 estimate D2E/DX2 ! ! A14 A(3,4,7) 120.119 120.0 107.1877 estimate D2E/DX2 ! ! A15 A(3,4,8) 116.2094 120.0 107.1877 estimate D2E/DX2 ! ! A16 A(5,4,7) 55.8894 7.1743 107.1877 estimate D2E/DX2 ! ! A17 A(5,4,8) 108.4239 112.9171 107.1877 estimate D2E/DX2 ! ! A18 A(7,4,8) 115.3923 120.0 107.5431 estimate D2E/DX2 ! ! A19 A(4,5,6) 111.3323 114.2051 120.0 estimate D2E/DX2 ! ! A20 A(4,5,14) 86.4723 77.3902 107.1877 estimate D2E/DX2 ! ! A21 A(4,5,15) 96.9331 77.5738 107.1877 estimate D2E/DX2 ! ! A22 A(6,5,7) 115.7396 106.861 131.8323 estimate D2E/DX2 ! ! A23 A(6,5,14) 122.2437 121.9139 107.1877 estimate D2E/DX2 ! ! A24 A(6,5,15) 118.7783 121.9139 107.1877 estimate D2E/DX2 ! ! A25 A(7,5,14) 106.0488 82.65 117.519 estimate D2E/DX2 ! ! A26 A(7,5,15) 68.9965 79.7038 76.4289 estimate D2E/DX2 ! ! A27 A(14,5,15) 112.2748 116.1722 107.5431 estimate D2E/DX2 ! ! A28 A(1,6,5) 113.9991 110.1925 120.0 estimate D2E/DX2 ! ! A29 A(1,6,13) 86.1431 84.9776 107.1877 estimate D2E/DX2 ! ! A30 A(1,6,16) 93.6049 73.8947 107.1877 estimate D2E/DX2 ! ! A31 A(5,6,11) 103.8563 101.5113 131.8323 estimate D2E/DX2 ! ! A32 A(5,6,13) 124.5187 121.9139 107.1877 estimate D2E/DX2 ! ! A33 A(5,6,16) 115.9101 121.9139 107.1877 estimate D2E/DX2 ! ! A34 A(11,6,13) 113.6616 92.3274 117.519 estimate D2E/DX2 ! ! A35 A(11,6,16) 72.814 75.4275 76.4289 estimate D2E/DX2 ! ! A36 A(13,6,16) 113.3978 116.1722 107.5431 estimate D2E/DX2 ! ! A37 L(4,7,5,1,-1) 142.4083 194.5353 80.8964 estimate D2E/DX2 ! ! A38 L(4,7,5,1,-2) 258.6363 182.4067 292.8837 estimate D2E/DX2 ! ! A39 A(1,11,6) 95.5704 161.7289 42.0535 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.2942 5.2339 0.0001 estimate D2E/DX2 ! ! D2 D(6,1,2,10) 179.6915 -174.7661 -179.9999 estimate D2E/DX2 ! ! D3 D(11,1,2,3) -58.0624 -0.0001 -122.3948 estimate D2E/DX2 ! ! D4 D(11,1,2,10) 121.9233 179.9999 57.6051 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 151.0157 179.9999 122.3951 estimate D2E/DX2 ! ! D6 D(12,1,2,10) -28.9986 -0.0001 -57.605 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -6.0683 -9.7849 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,13) 120.2089 112.4311 122.3949 estimate D2E/DX2 ! ! D9 D(2,1,6,16) -126.5528 -128.4756 -122.395 estimate D2E/DX2 ! ! D10 D(11,1,6,5) 75.4774 20.4088 122.3949 estimate D2E/DX2 ! ! D11 D(11,1,6,13) -158.2455 142.6248 -115.2101 estimate D2E/DX2 ! ! D12 D(11,1,6,16) -45.0072 -98.2819 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -161.2533 175.0993 -122.395 estimate D2E/DX2 ! ! D14 D(12,1,6,13) -34.9762 -62.6847 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,16) 78.2621 56.4086 115.2101 estimate D2E/DX2 ! ! D16 D(2,1,11,6) 129.8103 152.739 130.0544 estimate D2E/DX2 ! ! D17 D(12,1,11,6) -80.2432 -27.261 -114.9728 estimate D2E/DX2 ! ! D18 D(1,2,3,4) 5.8312 0.0002 -0.0001 estimate D2E/DX2 ! ! D19 D(1,2,3,9) -167.8902 -179.9999 179.9999 estimate D2E/DX2 ! ! D20 D(10,2,3,4) -174.1545 -179.9998 179.9999 estimate D2E/DX2 ! ! D21 D(10,2,3,9) 12.1241 0.0 -0.0001 estimate D2E/DX2 ! ! D22 D(2,3,4,5) -6.0141 -1.4729 0.0001 estimate D2E/DX2 ! ! D23 D(2,3,4,7) 62.0932 0.0001 122.395 estimate D2E/DX2 ! ! D24 D(2,3,4,8) -150.9636 -180.0 -122.3949 estimate D2E/DX2 ! ! D25 D(9,3,4,5) 167.7072 178.5272 -179.9999 estimate D2E/DX2 ! ! D26 D(9,3,4,7) -124.1855 -179.9998 -57.605 estimate D2E/DX2 ! ! D27 D(9,3,4,8) 22.7577 0.0001 57.6051 estimate D2E/DX2 ! ! D28 D(3,4,5,6) -0.635 -3.7498 0.0 estimate D2E/DX2 ! ! D29 D(3,4,5,14) -123.9866 -123.3118 -122.3949 estimate D2E/DX2 ! ! D30 D(3,4,5,15) 123.9848 115.884 122.395 estimate D2E/DX2 ! ! D31 D(7,4,5,6) -104.85 -14.0178 -122.3949 estimate D2E/DX2 ! ! D32 D(7,4,5,14) 131.7985 -133.5798 115.2101 estimate D2E/DX2 ! ! D33 D(7,4,5,15) 19.7698 105.6159 0.0 estimate D2E/DX2 ! ! D34 D(8,4,5,6) 146.4708 174.8653 122.395 estimate D2E/DX2 ! ! D35 D(8,4,5,14) 23.1192 55.3034 0.0 estimate D2E/DX2 ! ! D36 D(8,4,5,15) -88.9094 -65.5009 -115.2101 estimate D2E/DX2 ! ! D37 D(4,5,6,1) 5.3101 6.9861 0.0 estimate D2E/DX2 ! ! D38 D(4,5,6,13) -97.2131 -89.8574 -122.395 estimate D2E/DX2 ! ! D39 D(4,5,6,16) 112.3355 90.1426 122.3949 estimate D2E/DX2 ! ! D40 D(7,5,6,11) 2.8081 8.3519 0.0 estimate D2E/DX2 ! ! D41 D(7,5,6,13) -129.3622 -91.7651 -157.815 estimate D2E/DX2 ! ! D42 D(7,5,6,16) 80.1865 88.2349 86.9749 estimate D2E/DX2 ! ! D43 D(14,5,6,1) 104.9959 96.8704 122.3949 estimate D2E/DX2 ! ! D44 D(14,5,6,11) 134.6431 100.1439 157.8149 estimate D2E/DX2 ! ! D45 D(14,5,6,13) 2.4728 0.0269 0.0 estimate D2E/DX2 ! ! D46 D(14,5,6,16) -147.9786 -179.9731 -115.2102 estimate D2E/DX2 ! ! D47 D(15,5,6,1) -105.9348 -83.1296 -122.395 estimate D2E/DX2 ! ! D48 D(15,5,6,11) -76.2877 -79.8561 -86.975 estimate D2E/DX2 ! ! D49 D(15,5,6,13) 151.542 -179.9731 115.2101 estimate D2E/DX2 ! ! D50 D(15,5,6,16) 1.0907 0.0269 0.0 estimate D2E/DX2 ! ! D51 D(5,6,11,1) -114.3742 -160.4882 -78.9356 estimate D2E/DX2 ! ! D52 D(13,6,11,1) 23.8117 -37.2433 77.0631 estimate D2E/DX2 ! ! D53 D(16,6,11,1) 132.3722 79.2147 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. 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 -0.368326 0.582036 -0.657531 2 6 0 -1.708868 0.409361 -0.698401 3 6 0 -2.237512 -0.485827 0.350243 4 6 0 -1.387535 -0.981564 1.358025 5 6 0 0.416799 -0.776070 1.480293 6 6 0 0.901305 -0.068461 0.440379 7 1 0 -0.979224 -0.410437 1.929439 8 1 0 -1.648040 -1.934288 1.769553 9 1 0 -3.245597 -0.838822 0.286538 10 1 0 -2.333207 0.881243 -1.428078 11 1 0 -0.164504 0.910913 0.152079 12 1 0 0.191292 0.791389 -1.545168 13 1 0 1.337165 -0.500976 -0.438123 14 1 0 0.469556 -1.845927 1.518098 15 1 0 0.430794 -0.333861 2.456543 16 1 0 1.290991 0.902002 0.675228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352235 0.000000 3 C 2.376931 1.476645 0.000000 4 C 2.747017 2.503361 1.408489 0.000000 5 C 2.651635 3.266560 2.899418 1.820110 0.000000 6 C 1.800143 2.887583 3.167727 2.629567 1.347916 7 H 2.837361 2.847805 2.020602 0.905217 1.511391 8 H 3.722942 3.403996 2.111861 1.070000 2.385100 9 H 3.344966 2.211245 1.070000 2.149618 3.852550 10 H 2.131672 1.070000 2.245098 3.482344 4.332187 11 H 0.897314 1.833011 2.507491 2.555696 2.224405 12 H 1.070000 2.115081 3.335109 3.750279 3.414850 13 H 2.032180 3.189792 3.660610 3.298652 2.145477 14 H 3.366069 3.839886 3.246841 2.054637 1.071824 15 H 3.342890 3.883839 3.402859 2.220941 1.071824 16 H 2.152198 3.335971 3.805524 3.344927 2.056275 6 7 8 9 10 6 C 0.000000 7 H 2.422941 0.000000 8 H 3.427415 1.671825 0.000000 9 H 4.220654 2.831799 2.439583 0.000000 10 H 3.854236 3.843778 4.315265 2.594415 0.000000 11 H 1.475886 2.359819 3.593364 3.545812 2.683476 12 H 2.277248 3.858418 4.669029 4.221960 2.528809 13 H 1.071824 3.313489 3.979908 4.651987 4.045018 14 H 2.123034 2.080576 2.134303 4.041456 4.896212 15 H 2.087280 1.507267 2.711987 4.298809 4.920006 16 H 1.071824 2.906789 4.228474 4.874647 4.190362 11 12 13 14 15 11 H 0.000000 12 H 1.738254 0.000000 13 H 2.144011 2.051532 0.000000 14 H 3.141371 4.051725 2.527537 0.000000 15 H 2.685963 4.163801 3.037849 1.780035 0.000000 16 H 1.546684 2.480268 1.791655 2.989365 2.332462 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 0.370318 -1.323632 0.008274 2 6 0 1.524673 -0.619905 0.036103 3 6 0 1.344174 0.844381 -0.025292 4 6 0 0.052783 1.404952 0.018426 5 6 0 -1.536801 0.518632 -0.003003 6 6 0 -1.353890 -0.814420 -0.082968 7 1 0 -0.470645 1.283624 0.746931 8 1 0 -0.074168 2.339308 -0.487303 9 1 0 2.189659 1.475214 -0.204467 10 1 0 2.486638 -1.084385 0.097597 11 1 0 -0.127386 -1.050687 0.703230 12 1 0 0.332482 -2.311194 -0.401836 13 1 0 -1.397529 -1.380005 -0.992372 14 1 0 -1.782027 1.114577 -0.859462 15 1 0 -1.927815 0.932255 0.905199 16 1 0 -1.636755 -1.378760 0.783239 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2170554 3.9064477 2.3327680 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7115488216 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.366101291438 A.U. after 16 cycles NFock= 15 Conv=0.40D-08 -V/T= 1.0169 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.46191 -1.21179 -1.18003 -0.88136 -0.88090 Alpha occ. eigenvalues -- -0.65593 -0.64202 -0.60559 -0.56487 -0.53733 Alpha occ. eigenvalues -- -0.51996 -0.47771 -0.46829 -0.43329 -0.41710 Alpha occ. eigenvalues -- -0.33033 -0.29250 Alpha virt. eigenvalues -- 0.02986 0.03026 0.09852 0.13812 0.16276 Alpha virt. eigenvalues -- 0.16393 0.17320 0.17648 0.17760 0.18469 Alpha virt. eigenvalues -- 0.18812 0.19002 0.20227 0.20392 0.21044 Alpha virt. eigenvalues -- 0.21411 0.22623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.241668 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.150732 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.197570 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201076 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.206285 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.167652 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.877556 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.900332 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.864546 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.855861 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867578 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.886977 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.879726 0.000000 0.000000 0.000000 14 H 0.000000 0.887564 0.000000 0.000000 15 H 0.000000 0.000000 0.904081 0.000000 16 H 0.000000 0.000000 0.000000 0.910796 Mulliken charges: 1 1 C -0.241668 2 C -0.150732 3 C -0.197570 4 C -0.201076 5 C -0.206285 6 C -0.167652 7 H 0.122444 8 H 0.099668 9 H 0.135454 10 H 0.144139 11 H 0.132422 12 H 0.113023 13 H 0.120274 14 H 0.112436 15 H 0.095919 16 H 0.089204 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003777 2 C -0.006593 3 C -0.062115 4 C 0.021036 5 C 0.002070 6 C 0.041826 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9430 Y= -0.1664 Z= 0.1590 Tot= 0.9707 N-N= 1.457115488216D+02 E-N=-2.458431677306D+02 KE=-2.172590578824D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.013197037 -0.042203154 -0.157396248 2 6 -0.103206958 -0.107687692 0.081231758 3 6 0.041261472 0.064735090 -0.091506604 4 6 -0.071724840 -0.093442300 -0.107830596 5 6 -0.026401518 -0.084396159 0.021875073 6 6 0.033354135 -0.002688308 -0.081312142 7 1 0.009444626 0.153649229 0.155364459 8 1 -0.008395360 -0.029907616 0.006675477 9 1 -0.016183491 -0.004637178 -0.001863257 10 1 -0.011946206 -0.001421954 -0.014385431 11 1 0.012005944 0.155910546 0.177216606 12 1 0.009217994 0.010242793 -0.026916945 13 1 0.030977024 -0.026585311 -0.011124782 14 1 0.025958744 -0.032849059 0.000173882 15 1 0.024646733 0.014586899 0.034517511 16 1 0.037794667 0.026694174 0.015281238 ------------------------------------------------------------------- Cartesian Forces: Max 0.177216606 RMS 0.068550545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.168385603 RMS 0.033235529 Search for a saddle point. Step number 1 out of a maximum of 100 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 --- 0.01222 0.01542 0.01777 0.02064 0.02357 Eigenvalues --- 0.02572 0.02977 0.03848 0.04394 0.04878 Eigenvalues --- 0.04977 0.05504 0.05542 0.06628 0.08358 Eigenvalues --- 0.08752 0.09475 0.10624 0.11584 0.12067 Eigenvalues --- 0.12927 0.13722 0.14433 0.15893 0.16000 Eigenvalues --- 0.16731 0.18222 0.20902 0.33804 0.37000 Eigenvalues --- 0.37000 0.37000 0.37000 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.41760 0.48704 0.51892 Eigenvalues --- 0.53879 0.568361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D36 D35 D34 D24 D21 1 0.27168 0.26438 0.25056 -0.24579 -0.21312 D33 D32 D31 D30 D23 1 0.21058 0.20328 0.18946 0.17808 -0.17105 QST in optimization variable space. Eigenvectors 1 and 11 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.00306 -0.00306 -0.06187 0.04977 2 R2 -0.12404 0.12404 -0.00550 0.01542 3 R3 -0.00964 0.00964 0.00756 0.01777 4 R4 0.00000 0.00000 -0.00269 0.02064 5 R5 -0.03325 0.03325 0.01714 0.02357 6 R6 0.00000 0.00000 0.00150 0.02572 7 R7 0.00931 -0.00931 0.01377 0.02977 8 R8 0.00000 0.00000 -0.00481 0.03848 9 R9 -0.14048 0.14048 0.00169 0.04394 10 R10 0.02288 -0.02288 0.00009 0.04878 11 R11 0.00000 0.00000 0.00221 0.01222 12 R12 0.02667 -0.02667 -0.00421 0.05504 13 R13 0.18628 -0.18628 0.00335 0.05542 14 R14 -0.00071 0.00071 0.01043 0.06628 15 R15 -0.00071 0.00071 -0.00204 0.08358 16 R16 0.18847 -0.18847 -0.00620 0.08752 17 R17 -0.00071 0.00071 0.00840 0.09475 18 R18 -0.00071 0.00071 -0.00271 0.10624 19 A1 -0.01232 0.01232 0.01991 0.11584 20 A2 -0.01994 0.01994 0.01816 0.12067 21 A3 -0.02110 0.02110 0.00987 0.12927 22 A4 0.17494 -0.17494 0.02341 0.13722 23 A5 -0.00152 0.00152 0.00274 0.14433 24 A6 -0.02245 0.02245 -0.00189 0.15893 25 A7 -0.00064 0.00064 -0.00314 0.16000 26 A8 0.00032 -0.00032 0.00570 0.16731 27 A9 0.00032 -0.00032 -0.01418 0.18222 28 A10 0.00755 -0.00755 -0.00180 0.20902 29 A11 -0.00395 0.00395 -0.04929 0.33804 30 A12 -0.00360 0.00360 0.03644 0.37000 31 A13 -0.01409 0.01409 -0.00271 0.37000 32 A14 0.00515 -0.00515 0.00133 0.37000 33 A15 -0.02869 0.02869 -0.00173 0.37000 34 A16 0.18177 -0.18177 0.01458 0.37230 35 A17 -0.00696 0.00696 0.00844 0.37230 36 A18 -0.04201 0.04201 0.01559 0.37230 37 A19 0.01232 -0.01232 0.00813 0.37230 38 A20 0.05237 -0.05237 0.00541 0.41760 39 A21 0.05572 -0.05572 0.00675 0.48704 40 A22 0.06903 -0.06903 0.02009 0.51892 41 A23 -0.00914 0.00914 0.07499 0.53879 42 A24 -0.04227 0.04227 0.12828 0.56836 43 A25 0.02402 -0.02402 0.000001000.00000 44 A26 -0.00602 0.00602 0.000001000.00000 45 A27 -0.00677 0.00677 0.000001000.00000 46 A28 0.00880 -0.00880 0.000001000.00000 47 A29 0.04527 -0.04527 0.000001000.00000 48 A30 0.06354 -0.06354 0.000001000.00000 49 A31 0.07478 -0.07478 0.000001000.00000 50 A32 -0.02048 0.02048 0.000001000.00000 51 A33 -0.02815 0.02815 0.000001000.00000 52 A34 0.03539 -0.03539 0.000001000.00000 53 A35 -0.02239 0.02239 0.000001000.00000 54 A36 -0.00667 0.00667 0.000001000.00000 55 A37 -0.27691 0.27691 0.000001000.00000 56 A38 0.13566 -0.13566 0.000001000.00000 57 A39 -0.20388 0.20388 0.000001000.00000 58 D1 -0.00569 0.00569 0.000001000.00000 59 D2 -0.00317 0.00317 0.000001000.00000 60 D3 -0.22941 0.22941 0.000001000.00000 61 D4 -0.22689 0.22689 0.000001000.00000 62 D5 -0.10971 0.10971 0.000001000.00000 63 D6 -0.10719 0.10719 0.000001000.00000 64 D7 0.01764 -0.01764 0.000001000.00000 65 D8 0.01958 -0.01958 0.000001000.00000 66 D9 0.01174 -0.01174 0.000001000.00000 67 D10 0.17500 -0.17500 0.000001000.00000 68 D11 0.17694 -0.17694 0.000001000.00000 69 D12 0.16910 -0.16910 0.000001000.00000 70 D13 0.11130 -0.11130 0.000001000.00000 71 D14 0.11323 -0.11323 0.000001000.00000 72 D15 0.10539 -0.10539 0.000001000.00000 73 D16 -0.03395 0.03395 0.000001000.00000 74 D17 -0.15716 0.15716 0.000001000.00000 75 D18 -0.00173 0.00173 0.000001000.00000 76 D19 -0.00153 0.00153 0.000001000.00000 77 D20 -0.00425 0.00425 0.000001000.00000 78 D21 -0.00405 0.00405 0.000001000.00000 79 D22 0.00121 -0.00121 0.000001000.00000 80 D23 0.23560 -0.23560 0.000001000.00000 81 D24 0.10298 -0.10298 0.000001000.00000 82 D25 0.00099 -0.00099 0.000001000.00000 83 D26 0.23538 -0.23538 0.000001000.00000 84 D27 0.10276 -0.10276 0.000001000.00000 85 D28 0.01022 -0.01022 0.000001000.00000 86 D29 -0.00444 0.00444 0.000001000.00000 87 D30 -0.00221 0.00221 0.000001000.00000 88 D31 -0.11576 0.11576 0.000001000.00000 89 D32 -0.13042 0.13042 0.000001000.00000 90 D33 -0.12819 0.12819 0.000001000.00000 91 D34 -0.09126 0.09126 0.000001000.00000 92 D35 -0.10591 0.10591 0.000001000.00000 93 D36 -0.10369 0.10369 0.000001000.00000 94 D37 -0.01361 0.01361 0.000001000.00000 95 D38 -0.06968 0.06968 0.000001000.00000 96 D39 0.05547 -0.05547 0.000001000.00000 97 D40 0.00510 -0.00510 0.000001000.00000 98 D41 -0.11610 0.11610 0.000001000.00000 99 D42 0.00905 -0.00905 0.000001000.00000 100 D43 0.05779 -0.05779 0.000001000.00000 101 D44 0.12292 -0.12292 0.000001000.00000 102 D45 0.00172 -0.00172 0.000001000.00000 103 D46 0.12687 -0.12687 0.000001000.00000 104 D47 -0.06870 0.06870 0.000001000.00000 105 D48 -0.00356 0.00356 0.000001000.00000 106 D49 -0.12476 0.12476 0.000001000.00000 107 D50 0.00039 -0.00039 0.000001000.00000 108 D51 0.13212 -0.13212 0.000001000.00000 109 D52 0.20386 -0.20386 0.000001000.00000 110 D53 0.18212 -0.18212 0.000001000.00000 RFO step: Lambda0=9.157483074D-02 Lambda=-6.37468723D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.353 Iteration 1 RMS(Cart)= 0.03399498 RMS(Int)= 0.00218520 Iteration 2 RMS(Cart)= 0.00144498 RMS(Int)= 0.00092182 Iteration 3 RMS(Cart)= 0.00000488 RMS(Int)= 0.00092180 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55535 0.08835 0.00000 0.02496 0.02503 2.58038 R2 3.40178 0.05560 0.00000 0.10185 0.10204 3.50382 R3 1.69568 0.16839 0.00000 0.05104 0.05326 1.74894 R4 2.02201 0.02915 0.00000 0.01179 0.01179 2.03379 R5 2.79045 -0.08926 0.00000 -0.02120 -0.02140 2.76905 R6 2.02201 0.01615 0.00000 0.00653 0.00653 2.02854 R7 2.66166 0.02880 0.00000 0.00310 0.00283 2.66449 R8 2.02201 0.01689 0.00000 0.00683 0.00683 2.02883 R9 3.43951 0.05402 0.00000 0.10360 0.10266 3.54217 R10 1.71061 0.15570 0.00000 0.03236 0.03454 1.74515 R11 2.02201 0.03124 0.00000 0.01263 0.01263 2.03464 R12 2.54719 0.11660 0.00000 0.01964 0.01995 2.56714 R13 2.85611 0.04547 0.00000 -0.05144 -0.05187 2.80424 R14 2.02545 0.03407 0.00000 0.01423 0.01423 2.03969 R15 2.02545 0.03778 0.00000 0.01574 0.01574 2.04120 R16 2.78902 0.03948 0.00000 -0.06176 -0.06303 2.72599 R17 2.02545 0.03244 0.00000 0.01357 0.01357 2.03903 R18 2.02545 0.04126 0.00000 0.01715 0.01715 2.04261 A1 2.30701 -0.02118 0.00000 -0.00906 -0.00994 2.29707 A2 1.87471 -0.00319 0.00000 0.01363 0.01285 1.88756 A3 2.11577 0.00606 0.00000 0.01294 0.01225 2.12802 A4 0.95446 0.00448 0.00000 -0.08606 -0.08462 0.86983 A5 1.78010 0.00906 0.00000 0.00619 0.00721 1.78732 A6 2.16274 0.00105 0.00000 0.01163 0.00955 2.17230 A7 1.99419 0.02124 0.00000 0.01518 0.01547 2.00967 A8 2.14450 -0.00618 0.00000 -0.00409 -0.00424 2.14026 A9 2.14450 -0.01506 0.00000 -0.01109 -0.01124 2.13326 A10 2.10070 0.02559 0.00000 0.00749 0.00747 2.10817 A11 2.08864 -0.01389 0.00000 -0.00449 -0.00448 2.08416 A12 2.08867 -0.01158 0.00000 -0.00288 -0.00287 2.08580 A13 2.22253 0.00202 0.00000 0.00210 0.00145 2.22397 A14 2.09647 0.00107 0.00000 -0.00630 -0.00747 2.08900 A15 2.02824 -0.00452 0.00000 0.01364 0.01340 2.04164 A16 0.97545 0.00613 0.00000 -0.08146 -0.07997 0.89548 A17 1.89235 -0.00080 0.00000 0.00366 0.00363 1.89598 A18 2.01397 0.00195 0.00000 0.02576 0.02471 2.03869 A19 1.94311 -0.01416 0.00000 -0.00769 -0.00694 1.93618 A20 1.50923 -0.00507 0.00000 -0.02658 -0.02582 1.48341 A21 1.69180 0.03380 0.00000 -0.01593 -0.01707 1.67474 A22 2.02004 -0.01092 0.00000 -0.04269 -0.04208 1.97796 A23 2.13355 0.00216 0.00000 0.00258 0.00186 2.13542 A24 2.07307 -0.00982 0.00000 0.01649 0.01620 2.08927 A25 1.85090 0.02511 0.00000 0.00048 -0.00135 1.84955 A26 1.20422 -0.00858 0.00000 0.00818 0.00962 1.21384 A27 1.95957 0.00186 0.00000 0.00557 0.00512 1.96469 A28 1.98966 -0.01388 0.00000 -0.01056 -0.01066 1.97900 A29 1.50348 -0.00541 0.00000 -0.01864 -0.01707 1.48641 A30 1.63371 0.03122 0.00000 -0.02182 -0.02282 1.61089 A31 1.81263 -0.02795 0.00000 -0.04900 -0.04751 1.76512 A32 2.17326 -0.00209 0.00000 0.00262 0.00164 2.17490 A33 2.02301 -0.00311 0.00000 0.01762 0.01752 2.04053 A34 1.98377 0.04037 0.00000 -0.00245 -0.00539 1.97838 A35 1.27084 -0.00565 0.00000 0.01870 0.02018 1.29103 A36 1.97917 0.00102 0.00000 0.00417 0.00370 1.98286 A37 2.48549 -0.03251 0.00000 0.14274 0.14233 2.62782 A38 4.51405 0.04281 0.00000 -0.04427 -0.04769 4.46637 A39 1.66802 -0.05494 0.00000 0.09104 0.09130 1.75932 D1 -0.00513 0.00839 0.00000 0.02797 0.02859 0.02346 D2 3.13621 0.01063 0.00000 0.02958 0.03031 -3.11667 D3 -1.01338 0.00083 0.00000 0.13167 0.13051 -0.88287 D4 2.12796 0.00306 0.00000 0.13327 0.13222 2.26019 D5 2.63572 -0.00611 0.00000 0.06020 0.06030 2.69602 D6 -0.50612 -0.00387 0.00000 0.06181 0.06202 -0.44410 D7 -0.10591 -0.00657 0.00000 -0.03421 -0.03478 -0.14069 D8 2.09804 -0.01501 0.00000 -0.04322 -0.04367 2.05437 D9 -2.20876 -0.01564 0.00000 -0.03877 -0.03898 -2.24775 D10 1.31733 0.01093 0.00000 -0.09267 -0.09313 1.22420 D11 -2.76190 0.00249 0.00000 -0.10168 -0.10202 -2.86392 D12 -0.78552 0.00185 0.00000 -0.09722 -0.09733 -0.88285 D13 -2.81440 0.00488 0.00000 -0.06446 -0.06420 -2.87860 D14 -0.61045 -0.00356 0.00000 -0.07347 -0.07309 -0.68354 D15 1.36593 -0.00420 0.00000 -0.06902 -0.06840 1.29753 D16 2.26562 -0.02494 0.00000 -0.00455 -0.00314 2.26247 D17 -1.40051 -0.01600 0.00000 0.06982 0.07030 -1.33021 D18 0.10177 0.00022 0.00000 0.00060 0.00067 0.10245 D19 -2.93024 -0.00029 0.00000 -0.00052 -0.00048 -2.93071 D20 -3.03957 -0.00202 0.00000 -0.00100 -0.00104 -3.04061 D21 0.21160 -0.00252 0.00000 -0.00212 -0.00219 0.20942 D22 -0.10497 -0.00615 0.00000 -0.02137 -0.02209 -0.12706 D23 1.08373 0.00308 0.00000 -0.13011 -0.12909 0.95465 D24 -2.63481 0.00094 0.00000 -0.06162 -0.06205 -2.69686 D25 2.92704 -0.00579 0.00000 -0.02035 -0.02104 2.90600 D26 -2.16745 0.00344 0.00000 -0.12909 -0.12804 -2.29548 D27 0.39720 0.00130 0.00000 -0.06060 -0.06100 0.33620 D28 -0.01108 0.00478 0.00000 0.01263 0.01285 0.00176 D29 -2.16397 0.00719 0.00000 0.02258 0.02261 -2.14137 D30 2.16394 0.00644 0.00000 0.01951 0.01922 2.18316 D31 -1.82998 0.00058 0.00000 0.07237 0.07366 -1.75632 D32 2.30032 0.00298 0.00000 0.08232 0.08342 2.38374 D33 0.34505 0.00224 0.00000 0.07925 0.08003 0.42508 D34 2.55640 -0.00302 0.00000 0.05329 0.05302 2.60941 D35 0.40351 -0.00062 0.00000 0.06324 0.06278 0.46629 D36 -1.55176 -0.00136 0.00000 0.06017 0.05939 -1.49237 D37 0.09268 -0.00137 0.00000 0.00857 0.00887 0.10155 D38 -1.69669 0.01839 0.00000 0.04078 0.03941 -1.65728 D39 1.96062 0.02743 0.00000 -0.01512 -0.01641 1.94421 D40 0.04901 -0.00001 0.00000 -0.00459 -0.00491 0.04410 D41 -2.25780 -0.02820 0.00000 0.05312 0.05379 -2.20401 D42 1.39952 -0.01916 0.00000 -0.00278 -0.00204 1.39748 D43 1.83252 -0.01680 0.00000 -0.02972 -0.02810 1.80443 D44 2.34997 0.03116 0.00000 -0.05523 -0.05625 2.29372 D45 0.04316 0.00297 0.00000 0.00248 0.00244 0.04560 D46 -2.58271 0.01201 0.00000 -0.05341 -0.05338 -2.63609 D47 -1.84891 -0.02876 0.00000 0.02462 0.02620 -1.82272 D48 -1.33147 0.01919 0.00000 -0.00088 -0.00196 -1.33343 D49 2.64491 -0.00900 0.00000 0.05683 0.05673 2.70164 D50 0.01904 0.00004 0.00000 0.00093 0.00091 0.01995 D51 -1.99621 0.00467 0.00000 -0.06928 -0.06991 -2.06612 D52 0.41559 0.01040 0.00000 -0.11347 -0.11351 0.30209 D53 2.31033 0.00227 0.00000 -0.10172 -0.10132 2.20901 Item Value Threshold Converged? Maximum Force 0.168386 0.000450 NO RMS Force 0.033236 0.000300 NO Maximum Displacement 0.159268 0.001800 NO RMS Displacement 0.033934 0.001200 NO Predicted change in Energy=-4.510579D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379006 0.603194 -0.667619 2 6 0 -1.728657 0.399161 -0.704292 3 6 0 -2.252027 -0.492428 0.334126 4 6 0 -1.412928 -0.979667 1.357149 5 6 0 0.445673 -0.780994 1.497319 6 6 0 0.938602 -0.072647 0.448172 7 1 0 -0.933376 -0.385897 1.877057 8 1 0 -1.695087 -1.910791 1.818281 9 1 0 -3.259127 -0.856553 0.257920 10 1 0 -2.363294 0.855895 -1.439777 11 1 0 -0.147055 0.843036 0.195641 12 1 0 0.179504 0.875671 -1.546318 13 1 0 1.346253 -0.510738 -0.449687 14 1 0 0.463873 -1.859834 1.525320 15 1 0 0.437253 -0.340788 2.483666 16 1 0 1.324488 0.914091 0.662160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365479 0.000000 3 C 2.389997 1.465319 0.000000 4 C 2.770222 2.500078 1.409987 0.000000 5 C 2.698709 3.311732 2.951927 1.874437 0.000000 6 C 1.854142 2.943645 3.220146 2.679295 1.358472 7 H 2.785858 2.812855 2.032444 0.923492 1.483940 8 H 3.772518 3.420582 2.127123 1.076684 2.441783 9 H 3.358955 2.201138 1.073613 2.152187 3.907347 10 H 2.144174 1.073456 2.230939 3.477826 4.381351 11 H 0.925497 1.873064 2.496708 2.504752 2.164063 12 H 1.076238 2.139427 3.364536 3.795818 3.475501 13 H 2.065154 3.216802 3.682706 3.331311 2.162156 14 H 3.403812 3.857645 3.265710 2.079750 1.079357 15 H 3.389393 3.924509 3.446120 2.258401 1.080154 16 H 2.183315 3.384382 3.857118 3.400408 2.084016 6 7 8 9 10 6 C 0.000000 7 H 2.375740 0.000000 8 H 3.491746 1.705567 0.000000 9 H 4.274534 2.872672 2.447931 0.000000 10 H 3.915234 3.819437 4.326199 2.572386 0.000000 11 H 1.442532 2.226149 3.551469 3.546474 2.754355 12 H 2.335278 3.814387 4.753839 4.252065 2.545106 13 H 1.079006 3.259760 4.043956 4.672240 4.075378 14 H 2.140013 2.061193 2.179342 4.058769 4.915268 15 H 2.113407 1.499544 2.730296 4.345478 4.966741 16 H 1.080902 2.874698 4.293530 4.930326 4.245146 11 12 13 14 15 11 H 0.000000 12 H 1.772604 0.000000 13 H 2.116394 2.118026 0.000000 14 H 3.073563 4.122961 2.549374 0.000000 15 H 2.641575 4.217461 3.075667 1.796284 0.000000 16 H 1.545357 2.487939 1.807434 3.029911 2.383231 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 0.357384 -1.345281 0.020883 2 6 0 1.528165 -0.642666 0.032495 3 6 0 1.380863 0.813874 -0.030386 4 6 0 0.106014 1.413506 0.026755 5 6 0 -1.559512 0.554150 -0.005619 6 6 0 -1.408942 -0.793102 -0.093286 7 1 0 -0.458482 1.221748 0.732029 8 1 0 0.001576 2.383381 -0.428969 9 1 0 2.243813 1.423332 -0.221494 10 1 0 2.488719 -1.119254 0.082558 11 1 0 -0.199460 -0.988360 0.668244 12 1 0 0.305931 -2.359768 -0.334723 13 1 0 -1.429033 -1.353361 -1.015220 14 1 0 -1.754919 1.170901 -0.869590 15 1 0 -1.929832 0.992961 0.909280 16 1 0 -1.692148 -1.374460 0.772836 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1675986 3.7800127 2.2758003 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.9024021300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999938 -0.000433 0.001045 0.011090 Ang= -1.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.352876681628 A.U. after 15 cycles NFock= 14 Conv=0.91D-08 -V/T= 1.0163 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 -0.031401723 -0.008238008 -0.147220109 2 6 -0.061221024 -0.083453106 0.065322065 3 6 0.043750975 0.045461038 -0.061958933 4 6 -0.107560410 -0.079640167 -0.094545039 5 6 0.013143781 -0.068642633 0.008559885 6 6 0.047034308 -0.021635698 -0.043546375 7 1 0.014231806 0.139259998 0.122722118 8 1 -0.006093232 -0.021682229 0.006011145 9 1 -0.013352541 -0.006103199 -0.003284255 10 1 -0.009703091 -0.003594054 -0.014294163 11 1 0.003897861 0.115742076 0.148666349 12 1 0.006268479 0.008901837 -0.018001651 13 1 0.023591837 -0.022066248 -0.007626378 14 1 0.021130824 -0.025351319 -0.000813036 15 1 0.023082181 0.011330633 0.027379206 16 1 0.033199967 0.019711079 0.012629172 ------------------------------------------------------------------- Cartesian Forces: Max 0.148666349 RMS 0.057528591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.136954804 RMS 0.027356677 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.02982 0.01172 0.01555 0.01808 0.02015 Eigenvalues --- 0.02239 0.02491 0.03011 0.03674 0.04453 Eigenvalues --- 0.04959 0.05497 0.05613 0.06500 0.08179 Eigenvalues --- 0.08565 0.09414 0.10144 0.10921 0.11956 Eigenvalues --- 0.12777 0.13503 0.14628 0.15897 0.16001 Eigenvalues --- 0.17017 0.18464 0.20920 0.34015 0.36999 Eigenvalues --- 0.37000 0.37000 0.37065 0.37219 0.37230 Eigenvalues --- 0.37230 0.37284 0.41633 0.48538 0.51853 Eigenvalues --- 0.53715 0.569851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A37 D23 D26 D3 D4 1 0.28487 -0.23197 -0.22812 0.22275 0.22060 D52 A39 R13 R16 D53 1 -0.20322 0.20306 -0.18772 -0.18747 -0.17998 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00092 -0.00092 -0.04631 -0.02982 2 R2 -0.12130 0.12130 0.00227 0.01172 3 R3 -0.02060 0.02060 -0.00031 0.01555 4 R4 0.00023 -0.00023 0.00277 0.01808 5 R5 -0.03357 0.03357 0.00253 0.02015 6 R6 0.00013 -0.00013 0.01333 0.02239 7 R7 0.01173 -0.01173 -0.00010 0.02491 8 R8 0.00013 -0.00013 -0.01389 0.03011 9 R9 -0.13499 0.13499 -0.00740 0.03674 10 R10 0.01351 -0.01351 0.00264 0.04453 11 R11 0.00025 -0.00025 -0.00033 0.04959 12 R12 0.02685 -0.02685 -0.00320 0.05497 13 R13 0.18772 -0.18772 0.00405 0.05613 14 R14 -0.00043 0.00043 0.00483 0.06500 15 R15 -0.00040 0.00040 -0.00356 0.08179 16 R16 0.18747 -0.18747 -0.00593 0.08565 17 R17 -0.00045 0.00045 0.00326 0.09414 18 R18 -0.00038 0.00038 0.02620 0.10144 19 A1 -0.00876 0.00876 0.03491 0.10921 20 A2 -0.01968 0.01968 0.00945 0.11956 21 A3 -0.01614 0.01614 0.00769 0.12777 22 A4 0.16841 -0.16841 0.00149 0.13503 23 A5 -0.00625 0.00625 0.00104 0.14628 24 A6 -0.01588 0.01588 -0.00108 0.15897 25 A7 -0.00367 0.00367 0.00223 0.16001 26 A8 0.00191 -0.00191 -0.00527 0.17017 27 A9 0.00177 -0.00177 -0.01134 0.18464 28 A10 0.00915 -0.00915 -0.00137 0.20920 29 A11 -0.00491 0.00491 -0.03706 0.34015 30 A12 -0.00457 0.00457 -0.00186 0.36999 31 A13 -0.01335 0.01335 0.00000 0.37000 32 A14 0.01565 -0.01565 0.00000 0.37000 33 A15 -0.02781 0.02781 0.02262 0.37065 34 A16 0.17900 -0.17900 0.00262 0.37219 35 A17 -0.00570 0.00570 0.00000 0.37230 36 A18 -0.04473 0.04473 0.00000 0.37230 37 A19 0.00832 -0.00832 0.02532 0.37284 38 A20 0.04784 -0.04784 -0.00048 0.41633 39 A21 0.05971 -0.05971 0.01342 0.48538 40 A22 0.07016 -0.07016 0.00873 0.51853 41 A23 -0.00220 0.00220 0.03645 0.53715 42 A24 -0.04111 0.04111 0.11464 0.56985 43 A25 0.02575 -0.02575 0.000001000.00000 44 A26 -0.01427 0.01427 0.000001000.00000 45 A27 -0.00701 0.00701 0.000001000.00000 46 A28 0.00965 -0.00965 0.000001000.00000 47 A29 0.03711 -0.03711 0.000001000.00000 48 A30 0.06489 -0.06489 0.000001000.00000 49 A31 0.06726 -0.06726 0.000001000.00000 50 A32 -0.01283 0.01283 0.000001000.00000 51 A33 -0.02801 0.02801 0.000001000.00000 52 A34 0.04358 -0.04358 0.000001000.00000 53 A35 -0.02750 0.02750 0.000001000.00000 54 A36 -0.00612 0.00612 0.000001000.00000 55 A37 -0.28487 0.28487 0.000001000.00000 56 A38 0.14821 -0.14821 0.000001000.00000 57 A39 -0.20306 0.20306 0.000001000.00000 58 D1 -0.00734 0.00734 0.000001000.00000 59 D2 -0.00519 0.00519 0.000001000.00000 60 D3 -0.22275 0.22275 0.000001000.00000 61 D4 -0.22060 0.22060 0.000001000.00000 62 D5 -0.10764 0.10764 0.000001000.00000 63 D6 -0.10549 0.10549 0.000001000.00000 64 D7 0.01609 -0.01609 0.000001000.00000 65 D8 0.02138 -0.02138 0.000001000.00000 66 D9 0.01064 -0.01064 0.000001000.00000 67 D10 0.17433 -0.17433 0.000001000.00000 68 D11 0.17962 -0.17962 0.000001000.00000 69 D12 0.16888 -0.16888 0.000001000.00000 70 D13 0.10434 -0.10434 0.000001000.00000 71 D14 0.10963 -0.10963 0.000001000.00000 72 D15 0.09889 -0.09889 0.000001000.00000 73 D16 -0.04151 0.04151 0.000001000.00000 74 D17 -0.16038 0.16038 0.000001000.00000 75 D18 0.00253 -0.00253 0.000001000.00000 76 D19 0.00635 -0.00635 0.000001000.00000 77 D20 0.00039 -0.00039 0.000001000.00000 78 D21 0.00421 -0.00421 0.000001000.00000 79 D22 -0.00307 0.00307 0.000001000.00000 80 D23 0.23197 -0.23197 0.000001000.00000 81 D24 0.10080 -0.10080 0.000001000.00000 82 D25 -0.00692 0.00692 0.000001000.00000 83 D26 0.22812 -0.22812 0.000001000.00000 84 D27 0.09695 -0.09695 0.000001000.00000 85 D28 0.01125 -0.01125 0.000001000.00000 86 D29 -0.00663 0.00663 0.000001000.00000 87 D30 -0.00015 0.00015 0.000001000.00000 88 D31 -0.13227 0.13227 0.000001000.00000 89 D32 -0.15015 0.15015 0.000001000.00000 90 D33 -0.14367 0.14367 0.000001000.00000 91 D34 -0.09142 0.09142 0.000001000.00000 92 D35 -0.10930 0.10930 0.000001000.00000 93 D36 -0.10281 0.10281 0.000001000.00000 94 D37 -0.01203 0.01203 0.000001000.00000 95 D38 -0.06210 0.06210 0.000001000.00000 96 D39 0.05993 -0.05993 0.000001000.00000 97 D40 0.00681 -0.00681 0.000001000.00000 98 D41 -0.11663 0.11663 0.000001000.00000 99 D42 0.00540 -0.00540 0.000001000.00000 100 D43 0.05360 -0.05360 0.000001000.00000 101 D44 0.12697 -0.12697 0.000001000.00000 102 D45 0.00354 -0.00354 0.000001000.00000 103 D46 0.12557 -0.12557 0.000001000.00000 104 D47 -0.07087 0.07087 0.000001000.00000 105 D48 0.00249 -0.00249 0.000001000.00000 106 D49 -0.12094 0.12094 0.000001000.00000 107 D50 0.00109 -0.00109 0.000001000.00000 108 D51 0.13332 -0.13332 0.000001000.00000 109 D52 0.20322 -0.20322 0.000001000.00000 110 D53 0.17998 -0.17998 0.000001000.00000 RFO step: Lambda0=3.374322533D-02 Lambda=-5.05943403D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.569 Iteration 1 RMS(Cart)= 0.03586455 RMS(Int)= 0.00159445 Iteration 2 RMS(Cart)= 0.00104538 RMS(Int)= 0.00062968 Iteration 3 RMS(Cart)= 0.00000266 RMS(Int)= 0.00062967 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58038 0.05130 0.00000 0.01994 0.01981 2.60019 R2 3.50382 0.06722 0.00000 0.14456 0.14508 3.64890 R3 1.74894 0.13695 0.00000 0.06950 0.07047 1.81941 R4 2.03379 0.02020 0.00000 0.01203 0.01203 2.04583 R5 2.76905 -0.06913 0.00000 -0.03219 -0.03246 2.73659 R6 2.02854 0.01400 0.00000 0.00939 0.00939 2.03793 R7 2.66449 0.00841 0.00000 -0.00743 -0.00757 2.65692 R8 2.02883 0.01483 0.00000 0.01001 0.01001 2.03884 R9 3.54217 0.06602 0.00000 0.13884 0.13863 3.68080 R10 1.74515 0.13476 0.00000 0.05828 0.05968 1.80483 R11 2.03464 0.02292 0.00000 0.01413 0.01413 2.04877 R12 2.56714 0.07927 0.00000 0.02120 0.02153 2.58867 R13 2.80424 0.04611 0.00000 0.01371 0.01308 2.81732 R14 2.03969 0.02567 0.00000 0.01650 0.01650 2.05619 R15 2.04120 0.02944 0.00000 0.01920 0.01920 2.06040 R16 2.72599 0.04156 0.00000 -0.00063 -0.00175 2.72424 R17 2.03903 0.02422 0.00000 0.01550 0.01550 2.05453 R18 2.04261 0.03235 0.00000 0.02113 0.02113 2.06374 A1 2.29707 -0.01702 0.00000 -0.01743 -0.01748 2.27959 A2 1.88756 -0.00410 0.00000 0.01837 0.01688 1.90444 A3 2.12802 0.00545 0.00000 0.00778 0.00738 2.13541 A4 0.86983 0.00503 0.00000 -0.06612 -0.06486 0.80497 A5 1.78732 0.00634 0.00000 0.00885 0.00918 1.79650 A6 2.17230 0.00150 0.00000 0.00527 0.00417 2.17646 A7 2.00967 0.01836 0.00000 0.02330 0.02288 2.03255 A8 2.14026 -0.00561 0.00000 -0.00711 -0.00691 2.13335 A9 2.13326 -0.01275 0.00000 -0.01620 -0.01600 2.11725 A10 2.10817 0.02195 0.00000 0.01382 0.01338 2.12154 A11 2.08416 -0.01189 0.00000 -0.00801 -0.00777 2.07639 A12 2.08580 -0.00997 0.00000 -0.00562 -0.00541 2.08040 A13 2.22397 0.00017 0.00000 -0.00243 -0.00279 2.22119 A14 2.08900 0.00072 0.00000 -0.00581 -0.00692 2.08208 A15 2.04164 -0.00240 0.00000 0.00920 0.00916 2.05080 A16 0.89548 0.00636 0.00000 -0.05690 -0.05551 0.83998 A17 1.89598 -0.00114 0.00000 -0.00061 -0.00050 1.89548 A18 2.03869 0.00113 0.00000 0.02372 0.02289 2.06157 A19 1.93618 -0.01335 0.00000 -0.00754 -0.00716 1.92901 A20 1.48341 -0.00302 0.00000 -0.01534 -0.01494 1.46846 A21 1.67474 0.02872 0.00000 -0.00523 -0.00584 1.66890 A22 1.97796 -0.01244 0.00000 -0.04016 -0.03967 1.93830 A23 2.13542 0.00168 0.00000 -0.00169 -0.00207 2.13334 A24 2.08927 -0.00833 0.00000 0.00784 0.00775 2.09702 A25 1.84955 0.02340 0.00000 0.00626 0.00480 1.85435 A26 1.21384 -0.00465 0.00000 0.01896 0.01980 1.23364 A27 1.96469 0.00228 0.00000 0.00673 0.00669 1.97138 A28 1.97900 -0.01092 0.00000 -0.01442 -0.01482 1.96418 A29 1.48641 -0.00382 0.00000 -0.00528 -0.00423 1.48218 A30 1.61089 0.02513 0.00000 -0.00879 -0.00927 1.60162 A31 1.76512 -0.02381 0.00000 -0.03763 -0.03662 1.72850 A32 2.17490 -0.00226 0.00000 -0.00747 -0.00816 2.16674 A33 2.04053 -0.00253 0.00000 0.01578 0.01601 2.05655 A34 1.97838 0.03204 0.00000 -0.00187 -0.00398 1.97440 A35 1.29103 -0.00017 0.00000 0.02731 0.02789 1.31891 A36 1.98286 0.00141 0.00000 0.00429 0.00421 1.98708 A37 2.62782 -0.02549 0.00000 0.11773 0.11702 2.74485 A38 4.46637 0.03602 0.00000 -0.03278 -0.03509 4.43128 A39 1.75932 -0.04289 0.00000 0.07503 0.07506 1.83438 D1 0.02346 0.00876 0.00000 0.04332 0.04388 0.06734 D2 -3.11667 0.01161 0.00000 0.05152 0.05197 -3.06470 D3 -0.88287 0.00071 0.00000 0.11279 0.11247 -0.77041 D4 2.26019 0.00356 0.00000 0.12099 0.12056 2.38074 D5 2.69602 -0.00551 0.00000 0.04375 0.04395 2.73997 D6 -0.44410 -0.00265 0.00000 0.05195 0.05204 -0.39206 D7 -0.14069 -0.00744 0.00000 -0.04535 -0.04548 -0.18617 D8 2.05437 -0.01402 0.00000 -0.05912 -0.05930 1.99506 D9 -2.24775 -0.01451 0.00000 -0.05419 -0.05434 -2.30209 D10 1.22420 0.00887 0.00000 -0.06753 -0.06758 1.15662 D11 -2.86392 0.00229 0.00000 -0.08130 -0.08141 -2.94533 D12 -0.88285 0.00181 0.00000 -0.07637 -0.07644 -0.95929 D13 -2.87860 0.00373 0.00000 -0.04696 -0.04664 -2.92524 D14 -0.68354 -0.00285 0.00000 -0.06073 -0.06046 -0.74400 D15 1.29753 -0.00334 0.00000 -0.05580 -0.05550 1.24203 D16 2.26247 -0.02074 0.00000 -0.02037 -0.01981 2.24266 D17 -1.33021 -0.01315 0.00000 0.05176 0.05181 -1.27840 D18 0.10245 0.00061 0.00000 -0.00086 -0.00090 0.10154 D19 -2.93071 0.00025 0.00000 -0.00252 -0.00268 -2.93339 D20 -3.04061 -0.00223 0.00000 -0.00901 -0.00890 -3.04951 D21 0.20942 -0.00258 0.00000 -0.01068 -0.01068 0.19874 D22 -0.12706 -0.00745 0.00000 -0.03540 -0.03624 -0.16329 D23 0.95465 0.00115 0.00000 -0.11218 -0.11145 0.84319 D24 -2.69686 0.00030 0.00000 -0.04900 -0.04944 -2.74630 D25 2.90600 -0.00722 0.00000 -0.03388 -0.03459 2.87141 D26 -2.29548 0.00139 0.00000 -0.11066 -0.10981 -2.40529 D27 0.33620 0.00054 0.00000 -0.04748 -0.04780 0.28840 D28 0.00176 0.00516 0.00000 0.02758 0.02768 0.02944 D29 -2.14137 0.00646 0.00000 0.03660 0.03663 -2.10473 D30 2.18316 0.00589 0.00000 0.03073 0.03060 2.21376 D31 -1.75632 0.00025 0.00000 0.06992 0.07080 -1.68552 D32 2.38374 0.00155 0.00000 0.07893 0.07976 2.46349 D33 0.42508 0.00098 0.00000 0.07306 0.07372 0.49880 D34 2.60941 -0.00246 0.00000 0.04297 0.04262 2.65203 D35 0.46629 -0.00117 0.00000 0.05198 0.05157 0.51786 D36 -1.49237 -0.00174 0.00000 0.04611 0.04554 -1.44683 D37 0.10155 -0.00067 0.00000 0.00500 0.00530 0.10685 D38 -1.65728 0.01432 0.00000 0.02769 0.02687 -1.63040 D39 1.94421 0.02262 0.00000 -0.00616 -0.00682 1.93739 D40 0.04410 -0.00248 0.00000 -0.00742 -0.00733 0.03678 D41 -2.20401 -0.02254 0.00000 0.04063 0.04098 -2.16303 D42 1.39748 -0.01424 0.00000 0.00678 0.00729 1.40477 D43 1.80443 -0.01294 0.00000 -0.02054 -0.01949 1.78494 D44 2.29372 0.02211 0.00000 -0.04590 -0.04622 2.24749 D45 0.04560 0.00205 0.00000 0.00215 0.00209 0.04769 D46 -2.63609 0.01035 0.00000 -0.03170 -0.03161 -2.66770 D47 -1.82272 -0.02305 0.00000 0.01263 0.01356 -1.80916 D48 -1.33343 0.01200 0.00000 -0.01273 -0.01318 -1.34661 D49 2.70164 -0.00806 0.00000 0.03532 0.03513 2.73677 D50 0.01995 0.00024 0.00000 0.00148 0.00143 0.02138 D51 -2.06612 0.00600 0.00000 -0.04731 -0.04771 -2.11383 D52 0.30209 0.00672 0.00000 -0.08928 -0.08927 0.21281 D53 2.20901 0.00329 0.00000 -0.07452 -0.07411 2.13491 Item Value Threshold Converged? Maximum Force 0.136955 0.000450 NO RMS Force 0.027357 0.000300 NO Maximum Displacement 0.157045 0.001800 NO RMS Displacement 0.035903 0.001200 NO Predicted change in Energy=-3.673439D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400138 0.636238 -0.679211 2 6 0 -1.752942 0.386567 -0.708525 3 6 0 -2.268136 -0.497803 0.315964 4 6 0 -1.451162 -0.972405 1.357160 5 6 0 0.481655 -0.790925 1.515882 6 6 0 0.985516 -0.078738 0.459735 7 1 0 -0.906453 -0.355604 1.841945 8 1 0 -1.754717 -1.886583 1.854693 9 1 0 -3.273935 -0.876665 0.221748 10 1 0 -2.400866 0.815225 -1.456490 11 1 0 -0.130211 0.804647 0.229490 12 1 0 0.148518 0.958775 -1.554985 13 1 0 1.368915 -0.529071 -0.452531 14 1 0 0.470658 -1.878868 1.529712 15 1 0 0.466156 -0.352851 2.514201 16 1 0 1.382233 0.918773 0.660331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375963 0.000000 3 C 2.401217 1.448141 0.000000 4 C 2.799856 2.490970 1.405982 0.000000 5 C 2.762750 3.365694 3.014478 1.947796 0.000000 6 C 1.930914 3.013386 3.283678 2.746163 1.369866 7 H 2.756145 2.787877 2.050127 0.955074 1.490861 8 H 3.823635 3.425975 2.135415 1.084161 2.513288 9 H 3.370358 2.185082 1.078909 2.149612 3.973234 10 H 2.153861 1.078427 2.209808 3.466149 4.441131 11 H 0.962788 1.920396 2.504911 2.484847 2.138933 12 H 1.082605 2.158580 3.385600 3.843049 3.550022 13 H 2.130464 3.263421 3.717486 3.379994 2.174959 14 H 3.458812 3.884108 3.298715 2.131863 1.088087 15 H 3.453497 3.982097 3.511355 2.323510 1.090316 16 H 2.247452 3.462128 3.930709 3.477103 2.113309 6 7 8 9 10 6 C 0.000000 7 H 2.359387 0.000000 8 H 3.566944 1.750317 0.000000 9 H 4.340075 2.915735 2.448360 0.000000 10 H 3.992328 3.805757 4.322177 2.537957 0.000000 11 H 1.441606 2.132779 3.538788 3.565091 2.828166 12 H 2.415802 3.792056 4.831591 4.270691 2.555321 13 H 1.087209 3.236049 4.113781 4.704416 4.126296 14 H 2.156478 2.077079 2.248992 4.091107 4.941780 15 H 2.136750 1.528395 2.778410 4.417918 5.034939 16 H 1.092085 2.873731 4.374583 5.009576 4.336299 11 12 13 14 15 11 H 0.000000 12 H 1.812677 0.000000 13 H 2.119277 2.217761 0.000000 14 H 3.041853 4.203730 2.560879 0.000000 15 H 2.629707 4.287136 3.106047 1.816030 0.000000 16 H 1.576747 2.535997 1.826168 3.068157 2.427562 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 0.353577 -1.370798 0.041278 2 6 0 1.533008 -0.662303 0.025410 3 6 0 1.418471 0.779936 -0.037367 4 6 0 0.170714 1.423080 0.041709 5 6 0 -1.590032 0.591937 -0.012004 6 6 0 -1.475621 -0.769958 -0.105185 7 1 0 -0.439156 1.176349 0.734061 8 1 0 0.094769 2.421364 -0.374305 9 1 0 2.300083 1.365509 -0.246909 10 1 0 2.495820 -1.147526 0.049003 11 1 0 -0.260493 -0.947268 0.649966 12 1 0 0.294800 -2.405028 -0.273282 13 1 0 -1.479615 -1.319938 -1.043018 14 1 0 -1.738298 1.222995 -0.885912 15 1 0 -1.952172 1.049335 0.909099 16 1 0 -1.776442 -1.367154 0.758247 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1063505 3.6206350 2.2061621 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7912164713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 -0.000547 0.000888 0.011274 Ang= -1.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.315174196931 A.U. after 15 cycles NFock= 14 Conv=0.97D-08 -V/T= 1.0146 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 -0.073096968 0.015952401 -0.124931615 2 6 -0.016840265 -0.049376022 0.041112211 3 6 0.040203453 0.020092656 -0.023430751 4 6 -0.131027670 -0.055014776 -0.078174335 5 6 0.055424901 -0.045001825 -0.005287121 6 6 0.058687395 -0.040531333 0.002193623 7 1 0.013499555 0.108438439 0.084883640 8 1 -0.003101590 -0.013368735 0.004924728 9 1 -0.010130145 -0.007550672 -0.004962233 10 1 -0.007144150 -0.005632642 -0.013710500 11 1 -0.000419121 0.078731921 0.106969968 12 1 0.003934271 0.006363212 -0.009526432 13 1 0.013605341 -0.015340746 -0.004124792 14 1 0.013429574 -0.015727723 -0.002081726 15 1 0.018498314 0.006928469 0.017795070 16 1 0.024477104 0.011037376 0.008350266 ------------------------------------------------------------------- Cartesian Forces: Max 0.131027670 RMS 0.046699065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105647339 RMS 0.020946088 Search for a saddle point. Step number 3 out of a maximum of 100 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 --- -0.03274 0.01126 0.01528 0.01803 0.01950 Eigenvalues --- 0.02117 0.02444 0.02826 0.03545 0.04533 Eigenvalues --- 0.05044 0.05536 0.05684 0.06539 0.08052 Eigenvalues --- 0.08403 0.09147 0.09436 0.10385 0.12055 Eigenvalues --- 0.12808 0.13791 0.14700 0.15903 0.16001 Eigenvalues --- 0.17229 0.18618 0.20930 0.34376 0.36999 Eigenvalues --- 0.37000 0.37000 0.37125 0.37210 0.37230 Eigenvalues --- 0.37230 0.37341 0.41602 0.48833 0.51942 Eigenvalues --- 0.54066 0.566861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A37 D23 D26 D3 D4 1 0.28931 -0.22650 -0.22003 0.21525 0.21297 A39 D52 R13 R16 D11 1 0.20296 -0.20157 -0.19591 -0.19143 -0.18052 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00100 -0.00100 -0.02929 -0.03274 2 R2 -0.11475 0.11475 0.00276 0.01126 3 R3 -0.02363 0.02363 0.00509 0.01528 4 R4 0.00121 -0.00121 0.00173 0.01803 5 R5 -0.03631 0.03631 -0.00986 0.01950 6 R6 0.00081 -0.00081 0.01363 0.02117 7 R7 0.01345 -0.01345 0.00008 0.02444 8 R8 0.00086 -0.00086 -0.01397 0.02826 9 R9 -0.12740 0.12740 -0.00957 0.03545 10 R10 0.01014 -0.01014 0.00261 0.04533 11 R11 0.00136 -0.00136 -0.00018 0.05044 12 R12 0.02867 -0.02867 -0.00072 0.05536 13 R13 0.19591 -0.19591 0.00428 0.05684 14 R14 0.00083 -0.00083 -0.00200 0.06539 15 R15 0.00105 -0.00105 -0.00194 0.08052 16 R16 0.19143 -0.19143 -0.00787 0.08403 17 R17 0.00075 -0.00075 0.03779 0.09147 18 R18 0.00122 -0.00122 0.02873 0.09436 19 A1 -0.00911 0.00911 0.01578 0.10385 20 A2 -0.01655 0.01655 0.00771 0.12055 21 A3 -0.01268 0.01268 0.00476 0.12808 22 A4 0.16274 -0.16274 0.00052 0.13791 23 A5 -0.00922 0.00922 0.00086 0.14700 24 A6 -0.01152 0.01152 -0.00064 0.15903 25 A7 -0.00378 0.00378 0.00140 0.16001 26 A8 0.00229 -0.00229 -0.00346 0.17229 27 A9 0.00147 -0.00147 -0.00731 0.18618 28 A10 0.01177 -0.01177 -0.00048 0.20930 29 A11 -0.00639 0.00639 -0.02072 0.34376 30 A12 -0.00593 0.00593 -0.00097 0.36999 31 A13 -0.01387 0.01387 0.00040 0.37000 32 A14 0.02402 -0.02402 0.00000 0.37000 33 A15 -0.02743 0.02743 0.00957 0.37125 34 A16 0.17668 -0.17668 0.00681 0.37210 35 A17 -0.00540 0.00540 -0.00032 0.37230 36 A18 -0.04562 0.04562 0.00000 0.37230 37 A19 0.00491 -0.00491 0.02047 0.37341 38 A20 0.04446 -0.04446 -0.00666 0.41602 39 A21 0.06393 -0.06393 0.02098 0.48833 40 A22 0.06969 -0.06969 0.00084 0.51942 41 A23 0.00233 -0.00233 0.00402 0.54066 42 A24 -0.04033 0.04033 0.08371 0.56686 43 A25 0.02975 -0.02975 0.000001000.00000 44 A26 -0.01984 0.01984 0.000001000.00000 45 A27 -0.00798 0.00798 0.000001000.00000 46 A28 0.01075 -0.01075 0.000001000.00000 47 A29 0.03100 -0.03100 0.000001000.00000 48 A30 0.06618 -0.06618 0.000001000.00000 49 A31 0.06032 -0.06032 0.000001000.00000 50 A32 -0.00787 0.00787 0.000001000.00000 51 A33 -0.02780 0.02780 0.000001000.00000 52 A34 0.05180 -0.05180 0.000001000.00000 53 A35 -0.02944 0.02944 0.000001000.00000 54 A36 -0.00668 0.00668 0.000001000.00000 55 A37 -0.28931 0.28931 0.000001000.00000 56 A38 0.16223 -0.16223 0.000001000.00000 57 A39 -0.20296 0.20296 0.000001000.00000 58 D1 -0.00634 0.00634 0.000001000.00000 59 D2 -0.00406 0.00406 0.000001000.00000 60 D3 -0.21525 0.21525 0.000001000.00000 61 D4 -0.21297 0.21297 0.000001000.00000 62 D5 -0.10545 0.10545 0.000001000.00000 63 D6 -0.10317 0.10317 0.000001000.00000 64 D7 0.01241 -0.01241 0.000001000.00000 65 D8 0.01949 -0.01949 0.000001000.00000 66 D9 0.00709 -0.00709 0.000001000.00000 67 D10 0.17343 -0.17343 0.000001000.00000 68 D11 0.18052 -0.18052 0.000001000.00000 69 D12 0.16811 -0.16811 0.000001000.00000 70 D13 0.09821 -0.09821 0.000001000.00000 71 D14 0.10530 -0.10530 0.000001000.00000 72 D15 0.09290 -0.09290 0.000001000.00000 73 D16 -0.04959 0.04959 0.000001000.00000 74 D17 -0.16292 0.16292 0.000001000.00000 75 D18 0.00598 -0.00598 0.000001000.00000 76 D19 0.01241 -0.01241 0.000001000.00000 77 D20 0.00373 -0.00373 0.000001000.00000 78 D21 0.01016 -0.01016 0.000001000.00000 79 D22 -0.00839 0.00839 0.000001000.00000 80 D23 0.22650 -0.22650 0.000001000.00000 81 D24 0.09805 -0.09805 0.000001000.00000 82 D25 -0.01487 0.01487 0.000001000.00000 83 D26 0.22003 -0.22003 0.000001000.00000 84 D27 0.09157 -0.09157 0.000001000.00000 85 D28 0.01351 -0.01351 0.000001000.00000 86 D29 -0.00636 0.00636 0.000001000.00000 87 D30 0.00333 -0.00333 0.000001000.00000 88 D31 -0.14608 0.14608 0.000001000.00000 89 D32 -0.16595 0.16595 0.000001000.00000 90 D33 -0.15626 0.15626 0.000001000.00000 91 D34 -0.09090 0.09090 0.000001000.00000 92 D35 -0.11077 0.11077 0.000001000.00000 93 D36 -0.10107 0.10107 0.000001000.00000 94 D37 -0.01051 0.01051 0.000001000.00000 95 D38 -0.05541 0.05541 0.000001000.00000 96 D39 0.06452 -0.06452 0.000001000.00000 97 D40 0.00724 -0.00724 0.000001000.00000 98 D41 -0.11697 0.11697 0.000001000.00000 99 D42 0.00295 -0.00295 0.000001000.00000 100 D43 0.04999 -0.04999 0.000001000.00000 101 D44 0.12930 -0.12930 0.000001000.00000 102 D45 0.00509 -0.00509 0.000001000.00000 103 D46 0.12501 -0.12501 0.000001000.00000 104 D47 -0.07322 0.07322 0.000001000.00000 105 D48 0.00609 -0.00609 0.000001000.00000 106 D49 -0.11812 0.11812 0.000001000.00000 107 D50 0.00181 -0.00181 0.000001000.00000 108 D51 0.13482 -0.13482 0.000001000.00000 109 D52 0.20157 -0.20157 0.000001000.00000 110 D53 0.17756 -0.17756 0.000001000.00000 RFO step: Lambda0=1.718107796D-02 Lambda=-4.36403746D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.542 Iteration 1 RMS(Cart)= 0.03317166 RMS(Int)= 0.00104766 Iteration 2 RMS(Cart)= 0.00073701 RMS(Int)= 0.00040333 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00040333 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60019 0.01500 0.00000 -0.00232 -0.00248 2.59771 R2 3.64890 0.07331 0.00000 0.16506 0.16524 3.81414 R3 1.81941 0.10232 0.00000 0.05564 0.05594 1.87534 R4 2.04583 0.01160 0.00000 0.00560 0.00560 2.05143 R5 2.73659 -0.03870 0.00000 -0.00493 -0.00517 2.73142 R6 2.03793 0.01156 0.00000 0.00837 0.00837 2.04630 R7 2.65692 -0.01191 0.00000 -0.02329 -0.02337 2.63355 R8 2.03884 0.01253 0.00000 0.00924 0.00924 2.04808 R9 3.68080 0.07192 0.00000 0.16061 0.16044 3.84124 R10 1.80483 0.10565 0.00000 0.04884 0.04960 1.85443 R11 2.04877 0.01440 0.00000 0.00787 0.00787 2.05664 R12 2.58867 0.03580 0.00000 -0.00432 -0.00403 2.58464 R13 2.81732 0.04571 0.00000 0.04708 0.04685 2.86416 R14 2.05619 0.01556 0.00000 0.00816 0.00816 2.06434 R15 2.06040 0.01881 0.00000 0.01052 0.01052 2.07092 R16 2.72424 0.04338 0.00000 0.03787 0.03760 2.76184 R17 2.05453 0.01461 0.00000 0.00766 0.00766 2.06219 R18 2.06374 0.02051 0.00000 0.01124 0.01124 2.07498 A1 2.27959 -0.01221 0.00000 -0.01515 -0.01492 2.26466 A2 1.90444 -0.00244 0.00000 0.02334 0.02218 1.92662 A3 2.13541 0.00424 0.00000 0.00321 0.00282 2.13823 A4 0.80497 0.00329 0.00000 -0.05255 -0.05185 0.75312 A5 1.79650 0.00360 0.00000 0.00617 0.00617 1.80267 A6 2.17646 0.00059 0.00000 -0.00262 -0.00334 2.17312 A7 2.03255 0.01378 0.00000 0.02008 0.01944 2.05198 A8 2.13335 -0.00426 0.00000 -0.00654 -0.00626 2.12709 A9 2.11725 -0.00954 0.00000 -0.01364 -0.01335 2.10390 A10 2.12154 0.01574 0.00000 0.01119 0.01061 2.13215 A11 2.07639 -0.00881 0.00000 -0.00746 -0.00715 2.06923 A12 2.08040 -0.00689 0.00000 -0.00400 -0.00371 2.07668 A13 2.22119 -0.00104 0.00000 -0.00458 -0.00460 2.21659 A14 2.08208 0.00117 0.00000 0.00347 0.00243 2.08451 A15 2.05080 -0.00030 0.00000 0.00682 0.00662 2.05742 A16 0.83998 0.00396 0.00000 -0.04714 -0.04635 0.79363 A17 1.89548 -0.00183 0.00000 -0.00450 -0.00440 1.89108 A18 2.06157 0.00002 0.00000 0.01533 0.01455 2.07612 A19 1.92901 -0.01018 0.00000 -0.00551 -0.00548 1.92353 A20 1.46846 -0.00188 0.00000 -0.00902 -0.00877 1.45970 A21 1.66890 0.02075 0.00000 -0.00642 -0.00655 1.66235 A22 1.93830 -0.01069 0.00000 -0.02881 -0.02835 1.90995 A23 2.13334 0.00111 0.00000 -0.00256 -0.00277 2.13057 A24 2.09702 -0.00620 0.00000 0.00487 0.00479 2.10181 A25 1.85435 0.01733 0.00000 -0.00305 -0.00417 1.85017 A26 1.23364 -0.00137 0.00000 0.02160 0.02190 1.25554 A27 1.97138 0.00225 0.00000 0.00684 0.00683 1.97821 A28 1.96418 -0.00734 0.00000 -0.01301 -0.01336 1.95082 A29 1.48218 -0.00266 0.00000 -0.00086 -0.00032 1.48186 A30 1.60162 0.01731 0.00000 -0.00692 -0.00695 1.59466 A31 1.72850 -0.01610 0.00000 -0.01911 -0.01846 1.71003 A32 2.16674 -0.00216 0.00000 -0.00866 -0.00914 2.15760 A33 2.05655 -0.00138 0.00000 0.01361 0.01376 2.07031 A34 1.97440 0.02049 0.00000 -0.01357 -0.01466 1.95974 A35 1.31891 0.00232 0.00000 0.02374 0.02366 1.34257 A36 1.98708 0.00125 0.00000 0.00364 0.00367 1.99075 A37 2.74485 -0.01692 0.00000 0.09221 0.09112 2.83597 A38 4.43128 0.02417 0.00000 -0.04397 -0.04537 4.38591 A39 1.83438 -0.02717 0.00000 0.07114 0.07115 1.90552 D1 0.06734 0.00816 0.00000 0.04455 0.04480 0.11213 D2 -3.06470 0.01109 0.00000 0.05704 0.05711 -3.00759 D3 -0.77041 0.00203 0.00000 0.09133 0.09170 -0.67871 D4 2.38074 0.00497 0.00000 0.10383 0.10401 2.48475 D5 2.73997 -0.00418 0.00000 0.02853 0.02871 2.76868 D6 -0.39206 -0.00125 0.00000 0.04102 0.04102 -0.35104 D7 -0.18617 -0.00695 0.00000 -0.04279 -0.04261 -0.22879 D8 1.99506 -0.01184 0.00000 -0.05504 -0.05506 1.94001 D9 -2.30209 -0.01202 0.00000 -0.05081 -0.05078 -2.35286 D10 1.15662 0.00683 0.00000 -0.04142 -0.04136 1.11526 D11 -2.94533 0.00194 0.00000 -0.05368 -0.05381 -2.99913 D12 -0.95929 0.00177 0.00000 -0.04944 -0.04953 -1.00882 D13 -2.92524 0.00263 0.00000 -0.02958 -0.02927 -2.95450 D14 -0.74400 -0.00226 0.00000 -0.04184 -0.04171 -0.78571 D15 1.24203 -0.00244 0.00000 -0.03760 -0.03743 1.20461 D16 2.24266 -0.01612 0.00000 -0.02690 -0.02696 2.21570 D17 -1.27840 -0.00880 0.00000 0.03944 0.03932 -1.23908 D18 0.10154 0.00043 0.00000 -0.00189 -0.00191 0.09964 D19 -2.93339 0.00048 0.00000 0.00133 0.00114 -2.93226 D20 -3.04951 -0.00244 0.00000 -0.01422 -0.01401 -3.06352 D21 0.19874 -0.00240 0.00000 -0.01100 -0.01097 0.18777 D22 -0.16329 -0.00761 0.00000 -0.03819 -0.03873 -0.20202 D23 0.84319 -0.00214 0.00000 -0.09700 -0.09686 0.74633 D24 -2.74630 -0.00001 0.00000 -0.03219 -0.03250 -2.77880 D25 2.87141 -0.00776 0.00000 -0.04162 -0.04198 2.82942 D26 -2.40529 -0.00229 0.00000 -0.10043 -0.10011 -2.50541 D27 0.28840 -0.00017 0.00000 -0.03562 -0.03576 0.25265 D28 0.02944 0.00504 0.00000 0.03216 0.03212 0.06156 D29 -2.10473 0.00572 0.00000 0.03896 0.03893 -2.06580 D30 2.21376 0.00503 0.00000 0.03219 0.03206 2.24582 D31 -1.68552 -0.00006 0.00000 0.05347 0.05414 -1.63138 D32 2.46349 0.00063 0.00000 0.06026 0.06095 2.52444 D33 0.49880 -0.00006 0.00000 0.05349 0.05408 0.55288 D34 2.65203 -0.00164 0.00000 0.02957 0.02929 2.68132 D35 0.51786 -0.00096 0.00000 0.03636 0.03610 0.55396 D36 -1.44683 -0.00165 0.00000 0.02959 0.02922 -1.41761 D37 0.10685 -0.00034 0.00000 0.00148 0.00163 0.10848 D38 -1.63040 0.00989 0.00000 0.01709 0.01676 -1.61364 D39 1.93739 0.01596 0.00000 -0.00807 -0.00828 1.92911 D40 0.03678 -0.00305 0.00000 -0.00428 -0.00407 0.03271 D41 -2.16303 -0.01471 0.00000 0.03881 0.03894 -2.12408 D42 1.40477 -0.00864 0.00000 0.01365 0.01390 1.41867 D43 1.78494 -0.00908 0.00000 -0.01477 -0.01428 1.77066 D44 2.24749 0.01282 0.00000 -0.04224 -0.04216 2.20533 D45 0.04769 0.00115 0.00000 0.00085 0.00085 0.04854 D46 -2.66770 0.00722 0.00000 -0.02431 -0.02420 -2.69190 D47 -1.80916 -0.01603 0.00000 0.01105 0.01141 -1.79775 D48 -1.34661 0.00587 0.00000 -0.01643 -0.01647 -1.36308 D49 2.73677 -0.00580 0.00000 0.02666 0.02654 2.76331 D50 0.02138 0.00027 0.00000 0.00150 0.00150 0.02288 D51 -2.11383 0.00578 0.00000 -0.02626 -0.02659 -2.14042 D52 0.21281 0.00395 0.00000 -0.05961 -0.05938 0.15343 D53 2.13491 0.00374 0.00000 -0.04548 -0.04545 2.08946 Item Value Threshold Converged? Maximum Force 0.105647 0.000450 NO RMS Force 0.020946 0.000300 NO Maximum Displacement 0.127264 0.001800 NO RMS Displacement 0.033179 0.001200 NO Predicted change in Energy=-4.018467D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.429356 0.670921 -0.688670 2 6 0 -1.772935 0.381494 -0.714905 3 6 0 -2.286812 -0.502908 0.306350 4 6 0 -1.495375 -0.960720 1.358108 5 6 0 0.523588 -0.799264 1.530101 6 6 0 1.032121 -0.088714 0.477860 7 1 0 -0.891336 -0.336255 1.814368 8 1 0 -1.812613 -1.862214 1.878801 9 1 0 -3.289053 -0.899240 0.192115 10 1 0 -2.428606 0.778810 -1.479634 11 1 0 -0.118050 0.782935 0.246946 12 1 0 0.108138 1.026120 -1.562393 13 1 0 1.394294 -0.548644 -0.443090 14 1 0 0.488969 -1.891118 1.530052 15 1 0 0.504002 -0.364244 2.535752 16 1 0 1.438114 0.913753 0.667357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374649 0.000000 3 C 2.412070 1.445406 0.000000 4 C 2.826297 2.485149 1.393614 0.000000 5 C 2.827100 3.421734 3.079569 2.032698 0.000000 6 C 2.018354 3.084173 3.349072 2.814865 1.367734 7 H 2.737340 2.773013 2.061370 0.981322 1.515651 8 H 3.862911 3.429739 2.131942 1.088325 2.590230 9 H 3.379210 2.182105 1.083798 2.140234 4.041836 10 H 2.152735 1.082855 2.202872 3.456829 4.501586 11 H 0.992389 1.955749 2.521992 2.484359 2.135777 12 H 1.085568 2.161530 3.400869 3.879190 3.614990 13 H 2.207566 3.312156 3.756898 3.429914 2.171272 14 H 3.511423 3.914180 3.336095 2.198369 1.092402 15 H 3.512780 4.038235 3.574647 2.395858 1.095882 16 H 2.320607 3.536210 4.001540 3.549104 2.124879 6 7 8 9 10 6 C 0.000000 7 H 2.355253 0.000000 8 H 3.633241 1.783663 0.000000 9 H 4.405808 2.949187 2.439693 0.000000 10 H 4.069522 3.802239 4.316658 2.520113 0.000000 11 H 1.461502 2.075420 3.539958 3.589983 2.884400 12 H 2.501846 3.775915 4.886059 4.280913 2.550114 13 H 1.091263 3.219524 4.171438 4.739213 4.177454 14 H 2.156566 2.098494 2.328034 4.128844 4.969806 15 H 2.142368 1.571034 2.835878 4.490671 5.101969 16 H 1.098035 2.881751 4.443063 5.085165 4.424850 11 12 13 14 15 11 H 0.000000 12 H 1.839567 0.000000 13 H 2.129891 2.320974 0.000000 14 H 3.027440 4.268316 2.552477 0.000000 15 H 2.634692 4.345643 3.114502 1.828387 0.000000 16 H 1.617252 2.598701 1.836742 3.084221 2.448824 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 0.363029 -1.391442 0.062731 2 6 0 1.539451 -0.681779 0.017224 3 6 0 1.449341 0.759514 -0.044035 4 6 0 0.233050 1.431863 0.059621 5 6 0 -1.626741 0.615218 -0.018676 6 6 0 -1.541205 -0.746433 -0.115055 7 1 0 -0.421134 1.144293 0.732182 8 1 0 0.178065 2.447157 -0.328459 9 1 0 2.343823 1.325094 -0.277782 10 1 0 2.503992 -1.173832 0.006269 11 1 0 -0.299955 -0.925328 0.635466 12 1 0 0.300410 -2.436277 -0.225116 13 1 0 -1.532553 -1.285677 -1.063736 14 1 0 -1.737463 1.253189 -0.898491 15 1 0 -1.981426 1.084951 0.905720 16 1 0 -1.855308 -1.355210 0.743088 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0539164 3.4627281 2.1381172 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7612080640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.000654 0.000267 0.008424 Ang= -0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.275516945609 A.U. after 15 cycles NFock= 14 Conv=0.53D-08 -V/T= 1.0128 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 -0.097897717 0.026622700 -0.106629731 2 6 0.008000202 -0.023298035 0.023161144 3 6 0.033878864 0.003680820 0.002041763 4 6 -0.143401092 -0.036493777 -0.067310322 5 6 0.084496093 -0.027359269 -0.008211134 6 6 0.068814174 -0.049200572 0.032773605 7 1 0.015533276 0.080592934 0.058117312 8 1 -0.001345012 -0.008450356 0.004987411 9 1 -0.007460576 -0.007733025 -0.006741446 10 1 -0.005754482 -0.007081720 -0.012181516 11 1 0.000241117 0.052433275 0.074909033 12 1 0.003403921 0.005076045 -0.005094479 13 1 0.005652978 -0.009778935 -0.003642626 14 1 0.005571382 -0.009794172 -0.002848321 15 1 0.013374352 0.004180303 0.011852188 16 1 0.016892519 0.006603784 0.004817118 ------------------------------------------------------------------- Cartesian Forces: Max 0.143401092 RMS 0.042469875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.085303405 RMS 0.017536419 Search for a saddle point. Step number 4 out of a maximum of 100 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 --- -0.00947 0.01083 0.01481 0.01792 0.01905 Eigenvalues --- 0.02120 0.02410 0.02633 0.03396 0.04598 Eigenvalues --- 0.05103 0.05583 0.05724 0.06616 0.07968 Eigenvalues --- 0.08286 0.08373 0.09421 0.10234 0.12112 Eigenvalues --- 0.12846 0.13999 0.14695 0.15912 0.16008 Eigenvalues --- 0.17404 0.18730 0.20902 0.34641 0.37000 Eigenvalues --- 0.37000 0.37001 0.37144 0.37215 0.37230 Eigenvalues --- 0.37231 0.37334 0.41608 0.49203 0.52086 Eigenvalues --- 0.54236 0.566121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A37 D23 D26 R13 D3 1 0.29018 -0.22029 -0.21157 -0.20824 0.20794 D4 A39 D52 R16 D11 1 0.20464 0.20306 -0.19977 -0.19864 -0.18153 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00083 -0.00083 -0.01567 -0.00947 2 R2 -0.10092 0.10092 0.00244 0.01083 3 R3 -0.02248 0.02248 -0.01093 0.01481 4 R4 0.00220 -0.00220 0.00082 0.01792 5 R5 -0.03847 0.03847 -0.01357 0.01905 6 R6 0.00182 -0.00182 0.01426 0.02120 7 R7 0.01336 -0.01336 0.00029 0.02410 8 R8 0.00195 -0.00195 -0.01569 0.02633 9 R9 -0.11248 0.11248 -0.01273 0.03396 10 R10 0.00958 -0.00958 0.00265 0.04598 11 R11 0.00259 -0.00259 -0.00023 0.05103 12 R12 0.02927 -0.02927 0.00127 0.05583 13 R13 0.20824 -0.20824 0.00518 0.05724 14 R14 0.00216 -0.00216 -0.01081 0.06616 15 R15 0.00265 -0.00265 0.01069 0.07968 16 R16 0.19864 -0.19864 0.02872 0.08286 17 R17 0.00200 -0.00200 0.03580 0.08373 18 R18 0.00296 -0.00296 0.01520 0.09421 19 A1 -0.01161 0.01161 0.00941 0.10234 20 A2 -0.01231 0.01231 0.00735 0.12112 21 A3 -0.01027 0.01027 0.00378 0.12846 22 A4 0.15844 -0.15844 0.00015 0.13999 23 A5 -0.01121 0.01121 0.00098 0.14695 24 A6 -0.00869 0.00869 -0.00018 0.15912 25 A7 -0.00208 0.00208 0.00077 0.16008 26 A8 0.00188 -0.00188 -0.00256 0.17404 27 A9 0.00014 -0.00014 -0.00482 0.18730 28 A10 0.01509 -0.01509 0.00007 0.20902 29 A11 -0.00832 0.00832 -0.01171 0.34641 30 A12 -0.00753 0.00753 0.00079 0.37000 31 A13 -0.01602 0.01602 0.00000 0.37000 32 A14 0.03160 -0.03160 0.00015 0.37001 33 A15 -0.02705 0.02705 0.00506 0.37144 34 A16 0.17531 -0.17531 0.00692 0.37215 35 A17 -0.00594 0.00594 0.00000 0.37230 36 A18 -0.04521 0.04521 -0.00058 0.37231 37 A19 0.00223 -0.00223 0.01387 0.37334 38 A20 0.04193 -0.04193 -0.00912 0.41608 39 A21 0.06742 -0.06742 0.02359 0.49203 40 A22 0.06808 -0.06808 0.00008 0.52086 41 A23 0.00503 -0.00503 -0.00385 0.54236 42 A24 -0.03936 0.03936 0.06019 0.56612 43 A25 0.03461 -0.03461 0.000001000.00000 44 A26 -0.02276 0.02276 0.000001000.00000 45 A27 -0.00859 0.00859 0.000001000.00000 46 A28 0.01159 -0.01159 0.000001000.00000 47 A29 0.02676 -0.02676 0.000001000.00000 48 A30 0.06707 -0.06707 0.000001000.00000 49 A31 0.05438 -0.05438 0.000001000.00000 50 A32 -0.00495 0.00495 0.000001000.00000 51 A33 -0.02701 0.02701 0.000001000.00000 52 A34 0.05790 -0.05790 0.000001000.00000 53 A35 -0.02854 0.02854 0.000001000.00000 54 A36 -0.00723 0.00723 0.000001000.00000 55 A37 -0.29018 0.29018 0.000001000.00000 56 A38 0.17505 -0.17505 0.000001000.00000 57 A39 -0.20306 0.20306 0.000001000.00000 58 D1 -0.00283 0.00283 0.000001000.00000 59 D2 0.00047 -0.00047 0.000001000.00000 60 D3 -0.20794 0.20794 0.000001000.00000 61 D4 -0.20464 0.20464 0.000001000.00000 62 D5 -0.10388 0.10388 0.000001000.00000 63 D6 -0.10058 0.10058 0.000001000.00000 64 D7 0.00704 -0.00704 0.000001000.00000 65 D8 0.01485 -0.01485 0.000001000.00000 66 D9 0.00140 -0.00140 0.000001000.00000 67 D10 0.17371 -0.17371 0.000001000.00000 68 D11 0.18153 -0.18153 0.000001000.00000 69 D12 0.16807 -0.16807 0.000001000.00000 70 D13 0.09343 -0.09343 0.000001000.00000 71 D14 0.10125 -0.10125 0.000001000.00000 72 D15 0.08779 -0.08779 0.000001000.00000 73 D16 -0.05788 0.05788 0.000001000.00000 74 D17 -0.16482 0.16482 0.000001000.00000 75 D18 0.00867 -0.00867 0.000001000.00000 76 D19 0.01732 -0.01732 0.000001000.00000 77 D20 0.00544 -0.00544 0.000001000.00000 78 D21 0.01409 -0.01409 0.000001000.00000 79 D22 -0.01493 0.01493 0.000001000.00000 80 D23 0.22029 -0.22029 0.000001000.00000 81 D24 0.09556 -0.09556 0.000001000.00000 82 D25 -0.02365 0.02365 0.000001000.00000 83 D26 0.21157 -0.21157 0.000001000.00000 84 D27 0.08683 -0.08683 0.000001000.00000 85 D28 0.01702 -0.01702 0.000001000.00000 86 D29 -0.00386 0.00386 0.000001000.00000 87 D30 0.00815 -0.00815 0.000001000.00000 88 D31 -0.15801 0.15801 0.000001000.00000 89 D32 -0.17889 0.17889 0.000001000.00000 90 D33 -0.16688 0.16688 0.000001000.00000 91 D34 -0.09033 0.09033 0.000001000.00000 92 D35 -0.11121 0.11121 0.000001000.00000 93 D36 -0.09920 0.09920 0.000001000.00000 94 D37 -0.00917 0.00917 0.000001000.00000 95 D38 -0.05003 0.05003 0.000001000.00000 96 D39 0.06853 -0.06853 0.000001000.00000 97 D40 0.00657 -0.00657 0.000001000.00000 98 D41 -0.11685 0.11685 0.000001000.00000 99 D42 0.00171 -0.00171 0.000001000.00000 100 D43 0.04709 -0.04709 0.000001000.00000 101 D44 0.12965 -0.12965 0.000001000.00000 102 D45 0.00623 -0.00623 0.000001000.00000 103 D46 0.12479 -0.12479 0.000001000.00000 104 D47 -0.07531 0.07531 0.000001000.00000 105 D48 0.00725 -0.00725 0.000001000.00000 106 D49 -0.11617 0.11617 0.000001000.00000 107 D50 0.00239 -0.00239 0.000001000.00000 108 D51 0.13755 -0.13755 0.000001000.00000 109 D52 0.19977 -0.19977 0.000001000.00000 110 D53 0.17661 -0.17661 0.000001000.00000 RFO step: Lambda0=1.163805068D-02 Lambda=-4.37470017D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.433 Iteration 1 RMS(Cart)= 0.03005865 RMS(Int)= 0.00105609 Iteration 2 RMS(Cart)= 0.00067221 RMS(Int)= 0.00046454 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00046453 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59771 -0.00474 0.00000 -0.01076 -0.01091 2.58680 R2 3.81414 0.07650 0.00000 0.16048 0.16025 3.97439 R3 1.87534 0.07905 0.00000 0.04094 0.04148 1.91683 R4 2.05143 0.00745 0.00000 0.00292 0.00292 2.05434 R5 2.73142 -0.01755 0.00000 0.01399 0.01371 2.74513 R6 2.04630 0.00949 0.00000 0.00570 0.00570 2.05200 R7 2.63355 -0.02174 0.00000 -0.02572 -0.02586 2.60769 R8 2.04808 0.01044 0.00000 0.00641 0.00641 2.05449 R9 3.84124 0.07565 0.00000 0.16123 0.16054 4.00179 R10 1.85443 0.08530 0.00000 0.03415 0.03515 1.88958 R11 2.05664 0.00978 0.00000 0.00426 0.00426 2.06090 R12 2.58464 0.01210 0.00000 -0.01523 -0.01488 2.56976 R13 2.86416 0.04276 0.00000 0.02920 0.02943 2.89359 R14 2.06434 0.00961 0.00000 0.00330 0.00330 2.06764 R15 2.07092 0.01230 0.00000 0.00484 0.00484 2.07575 R16 2.76184 0.04238 0.00000 0.02620 0.02643 2.78827 R17 2.06219 0.00907 0.00000 0.00322 0.00322 2.06541 R18 2.07498 0.01311 0.00000 0.00475 0.00475 2.07974 A1 2.26466 -0.00828 0.00000 -0.00791 -0.00771 2.25695 A2 1.92662 -0.00011 0.00000 0.02452 0.02384 1.95046 A3 2.13823 0.00294 0.00000 0.00090 0.00052 2.13874 A4 0.75312 0.00034 0.00000 -0.05785 -0.05742 0.69570 A5 1.80267 0.00194 0.00000 0.00537 0.00552 1.80819 A6 2.17312 -0.00079 0.00000 -0.00729 -0.00814 2.16498 A7 2.05198 0.01034 0.00000 0.01413 0.01366 2.06564 A8 2.12709 -0.00232 0.00000 -0.00247 -0.00226 2.12483 A9 2.10390 -0.00807 0.00000 -0.01188 -0.01166 2.09224 A10 2.13215 0.01133 0.00000 0.00595 0.00548 2.13763 A11 2.06923 -0.00760 0.00000 -0.00747 -0.00723 2.06201 A12 2.07668 -0.00371 0.00000 0.00111 0.00134 2.07803 A13 2.21659 -0.00107 0.00000 -0.00205 -0.00191 2.21467 A14 2.08451 0.00213 0.00000 0.00691 0.00597 2.09047 A15 2.05742 0.00085 0.00000 0.00679 0.00641 2.06384 A16 0.79363 0.00037 0.00000 -0.05855 -0.05793 0.73570 A17 1.89108 -0.00230 0.00000 -0.00375 -0.00356 1.88752 A18 2.07612 -0.00118 0.00000 0.01009 0.00908 2.08519 A19 1.92353 -0.00828 0.00000 -0.00504 -0.00491 1.91862 A20 1.45970 -0.00163 0.00000 -0.01094 -0.01067 1.44903 A21 1.66235 0.01459 0.00000 -0.01458 -0.01469 1.64766 A22 1.90995 -0.00889 0.00000 -0.02330 -0.02266 1.88729 A23 2.13057 0.00094 0.00000 -0.00172 -0.00186 2.12871 A24 2.10181 -0.00399 0.00000 0.00853 0.00821 2.11002 A25 1.85017 0.01152 0.00000 -0.01617 -0.01751 1.83266 A26 1.25554 0.00031 0.00000 0.01954 0.01978 1.27532 A27 1.97821 0.00174 0.00000 0.00540 0.00527 1.98348 A28 1.95082 -0.00548 0.00000 -0.01192 -0.01215 1.93867 A29 1.48186 -0.00234 0.00000 -0.00393 -0.00344 1.47842 A30 1.59466 0.01163 0.00000 -0.01359 -0.01355 1.58111 A31 1.71003 -0.01058 0.00000 -0.01208 -0.01121 1.69883 A32 2.15760 -0.00156 0.00000 -0.00489 -0.00532 2.15229 A33 2.07031 -0.00030 0.00000 0.01381 0.01371 2.08402 A34 1.95974 0.01162 0.00000 -0.02610 -0.02712 1.93262 A35 1.34257 0.00298 0.00000 0.01832 0.01804 1.36061 A36 1.99075 0.00078 0.00000 0.00221 0.00219 1.99294 A37 2.83597 -0.01046 0.00000 0.09168 0.08987 2.92584 A38 4.38591 0.01368 0.00000 -0.06819 -0.07002 4.31588 A39 1.90552 -0.01459 0.00000 0.08374 0.08409 1.98961 D1 0.11213 0.00659 0.00000 0.03243 0.03256 0.14469 D2 -3.00759 0.00929 0.00000 0.04376 0.04383 -2.96376 D3 -0.67871 0.00373 0.00000 0.08761 0.08783 -0.59088 D4 2.48475 0.00644 0.00000 0.09894 0.09909 2.58385 D5 2.76868 -0.00274 0.00000 0.02913 0.02919 2.79786 D6 -0.35104 -0.00004 0.00000 0.04046 0.04045 -0.31059 D7 -0.22879 -0.00554 0.00000 -0.03036 -0.03030 -0.25909 D8 1.94001 -0.00913 0.00000 -0.03930 -0.03937 1.90064 D9 -2.35286 -0.00934 0.00000 -0.03585 -0.03585 -2.38871 D10 1.11526 0.00528 0.00000 -0.03895 -0.03907 1.07618 D11 -2.99913 0.00169 0.00000 -0.04789 -0.04814 -3.04728 D12 -1.00882 0.00149 0.00000 -0.04444 -0.04462 -1.05344 D13 -2.95450 0.00165 0.00000 -0.02729 -0.02703 -2.98153 D14 -0.78571 -0.00194 0.00000 -0.03624 -0.03610 -0.82181 D15 1.20461 -0.00214 0.00000 -0.03278 -0.03258 1.17203 D16 2.21570 -0.01242 0.00000 -0.01823 -0.01828 2.19742 D17 -1.23908 -0.00500 0.00000 0.04357 0.04336 -1.19571 D18 0.09964 0.00037 0.00000 -0.00184 -0.00180 0.09784 D19 -2.93226 0.00049 0.00000 0.00247 0.00237 -2.92989 D20 -3.06352 -0.00223 0.00000 -0.01290 -0.01273 -3.07625 D21 0.18777 -0.00210 0.00000 -0.00859 -0.00856 0.17921 D22 -0.20202 -0.00663 0.00000 -0.02780 -0.02813 -0.23015 D23 0.74633 -0.00521 0.00000 -0.09837 -0.09826 0.64807 D24 -2.77880 -0.00041 0.00000 -0.02914 -0.02940 -2.80820 D25 2.82942 -0.00698 0.00000 -0.03265 -0.03284 2.79658 D26 -2.50541 -0.00556 0.00000 -0.10322 -0.10298 -2.60839 D27 0.25265 -0.00077 0.00000 -0.03399 -0.03412 0.21853 D28 0.06156 0.00399 0.00000 0.02282 0.02285 0.08441 D29 -2.06580 0.00439 0.00000 0.02914 0.02908 -2.03672 D30 2.24582 0.00392 0.00000 0.02308 0.02287 2.26869 D31 -1.63138 -0.00048 0.00000 0.04771 0.04879 -1.58259 D32 2.52444 -0.00009 0.00000 0.05403 0.05502 2.57946 D33 0.55288 -0.00055 0.00000 0.04797 0.04881 0.60169 D34 2.68132 -0.00095 0.00000 0.02682 0.02663 2.70795 D35 0.55396 -0.00055 0.00000 0.03314 0.03286 0.58682 D36 -1.41761 -0.00102 0.00000 0.02708 0.02666 -1.39095 D37 0.10848 -0.00027 0.00000 0.00068 0.00074 0.10921 D38 -1.61364 0.00759 0.00000 0.01701 0.01661 -1.59703 D39 1.92911 0.01064 0.00000 -0.01684 -0.01711 1.91200 D40 0.03271 -0.00297 0.00000 -0.00126 -0.00103 0.03168 D41 -2.12408 -0.00824 0.00000 0.04764 0.04779 -2.07629 D42 1.41867 -0.00518 0.00000 0.01379 0.01407 1.43274 D43 1.77066 -0.00740 0.00000 -0.01713 -0.01662 1.75404 D44 2.20533 0.00573 0.00000 -0.04970 -0.04957 2.15576 D45 0.04854 0.00046 0.00000 -0.00080 -0.00075 0.04779 D46 -2.69190 0.00351 0.00000 -0.03465 -0.03447 -2.72636 D47 -1.79775 -0.01069 0.00000 0.01838 0.01873 -1.77902 D48 -1.36308 0.00244 0.00000 -0.01418 -0.01421 -1.37729 D49 2.76331 -0.00283 0.00000 0.03472 0.03461 2.79792 D50 0.02288 0.00022 0.00000 0.00087 0.00089 0.02377 D51 -2.14042 0.00514 0.00000 -0.02500 -0.02556 -2.16599 D52 0.15343 0.00253 0.00000 -0.05335 -0.05300 0.10043 D53 2.08946 0.00335 0.00000 -0.04214 -0.04224 2.04722 Item Value Threshold Converged? Maximum Force 0.085303 0.000450 NO RMS Force 0.017536 0.000300 NO Maximum Displacement 0.108013 0.001800 NO RMS Displacement 0.030059 0.001200 NO Predicted change in Energy=-3.657290D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.458598 0.698551 -0.696555 2 6 0 -1.790215 0.382411 -0.722488 3 6 0 -2.308129 -0.507236 0.302461 4 6 0 -1.537120 -0.950309 1.357659 5 6 0 0.567223 -0.803789 1.544033 6 6 0 1.077080 -0.098362 0.499221 7 1 0 -0.871306 -0.334693 1.779036 8 1 0 -1.865118 -1.838055 1.899591 9 1 0 -3.306699 -0.916168 0.169748 10 1 0 -2.450479 0.753622 -1.500544 11 1 0 -0.103265 0.751782 0.252018 12 1 0 0.068121 1.083278 -1.566248 13 1 0 1.420202 -0.563215 -0.428549 14 1 0 0.510570 -1.896411 1.532610 15 1 0 0.532614 -0.371377 2.553189 16 1 0 1.480210 0.910682 0.673936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368876 0.000000 3 C 2.423369 1.452661 0.000000 4 C 2.846357 2.483387 1.379932 0.000000 5 C 2.886100 3.478750 3.145964 2.117655 0.000000 6 C 2.103155 3.153586 3.415484 2.880412 1.359858 7 H 2.714125 2.759757 2.067488 0.999925 1.531222 8 H 3.892640 3.436769 2.125597 1.090580 2.666909 9 H 3.386661 2.186804 1.087189 2.131597 4.112001 10 H 2.148725 1.085872 2.204734 3.450642 4.560867 11 H 1.014340 1.982901 2.539506 2.485054 2.130413 12 H 1.087112 2.157906 3.415899 3.906598 3.672053 13 H 2.278985 3.359671 3.799732 3.476512 2.162528 14 H 3.555600 3.946151 3.374631 2.262465 1.094149 15 H 3.562034 4.085804 3.626851 2.459319 1.098441 16 H 2.383742 3.595101 4.062018 3.610408 2.128385 6 7 8 9 10 6 C 0.000000 7 H 2.343072 0.000000 8 H 3.693792 1.806181 0.000000 9 H 4.471563 2.976417 2.433185 0.000000 10 H 4.143503 3.799193 4.315131 2.512208 0.000000 11 H 1.475490 2.025364 3.539191 3.612590 2.929316 12 H 2.584654 3.752877 4.927843 4.289624 2.540932 13 H 1.092968 3.190088 4.223598 4.777670 4.226749 14 H 2.149838 2.099825 2.404573 4.170108 4.999051 15 H 2.142373 1.603636 2.885732 4.551692 5.157249 16 H 1.100549 2.881290 4.499889 5.148405 4.494813 11 12 13 14 15 11 H 0.000000 12 H 1.856166 0.000000 13 H 2.124462 2.415248 0.000000 14 H 3.004934 4.321715 2.539879 0.000000 15 H 2.638411 4.393351 3.116949 1.835155 0.000000 16 H 1.646407 2.653716 1.841588 3.091487 2.464387 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 0.376817 -1.406460 0.078842 2 6 0 1.547916 -0.700969 0.010793 3 6 0 1.477473 0.748753 -0.048947 4 6 0 0.288633 1.438526 0.073866 5 6 0 -1.666120 0.629673 -0.021858 6 6 0 -1.602812 -0.725069 -0.121253 7 1 0 -0.410906 1.113011 0.709897 8 1 0 0.248795 2.466811 -0.287255 9 1 0 2.381749 1.296070 -0.303326 10 1 0 2.512623 -1.197770 -0.029786 11 1 0 -0.332149 -0.908155 0.606047 12 1 0 0.312455 -2.459525 -0.183313 13 1 0 -1.582172 -1.256655 -1.076014 14 1 0 -1.744802 1.272168 -0.903998 15 1 0 -2.002519 1.112035 0.905901 16 1 0 -1.914522 -1.344717 0.733194 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0143597 3.3169514 2.0748411 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.8922237729 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000618 -0.000206 0.006349 Ang= -0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.242055756488 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 1.0113 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 -0.102217711 0.028801446 -0.089738449 2 6 0.015006872 -0.012466591 0.016940494 3 6 0.028471100 -0.000171416 0.007473436 4 6 -0.139514695 -0.026138870 -0.056695704 5 6 0.092362118 -0.020455483 -0.003602926 6 6 0.072711902 -0.047021753 0.041386981 7 1 0.015685930 0.061201789 0.041774980 8 1 -0.000301361 -0.005522829 0.005331929 9 1 -0.005889450 -0.006644587 -0.007291722 10 1 -0.005042798 -0.007200415 -0.010202484 11 1 -0.000184492 0.036910791 0.052131858 12 1 0.003329851 0.004570877 -0.002722046 13 1 0.001656660 -0.006558068 -0.003854734 14 1 0.001021453 -0.006943932 -0.002923319 15 1 0.010307704 0.002901589 0.008943958 16 1 0.012596918 0.004737453 0.003047749 ------------------------------------------------------------------- Cartesian Forces: Max 0.139514695 RMS 0.039033233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073990244 RMS 0.015374003 Search for a saddle point. Step number 5 out of a maximum of 100 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 --- -0.02430 0.01029 0.01585 0.01766 0.01990 Eigenvalues --- 0.02191 0.02360 0.02601 0.03256 0.04663 Eigenvalues --- 0.05136 0.05621 0.05737 0.06876 0.07907 Eigenvalues --- 0.08207 0.09345 0.09997 0.11962 0.12308 Eigenvalues --- 0.13091 0.14245 0.14745 0.15912 0.16011 Eigenvalues --- 0.17595 0.18829 0.20872 0.34889 0.37000 Eigenvalues --- 0.37000 0.37002 0.37156 0.37222 0.37230 Eigenvalues --- 0.37231 0.37369 0.41978 0.49901 0.52267 Eigenvalues --- 0.55912 0.564421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 A38 A39 A37 1 0.33273 0.30668 -0.25480 0.24843 0.23107 D26 D23 A16 D4 D3 1 -0.21248 -0.21109 -0.19371 0.17737 0.16758 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00032 -0.05433 0.03847 -0.02430 2 R2 -0.07963 0.30668 0.00553 0.01029 3 R3 -0.02082 0.02933 0.00087 0.01585 4 R4 0.00321 -0.00699 0.00360 0.01766 5 R5 -0.03921 0.06178 -0.00305 0.01990 6 R6 0.00298 0.00313 0.01653 0.02191 7 R7 0.01236 -0.05138 0.00251 0.02360 8 R8 0.00322 0.00426 -0.02629 0.02601 9 R9 -0.08822 0.33273 -0.02338 0.03256 10 R10 0.00834 0.01939 0.00761 0.04663 11 R11 0.00386 -0.00646 -0.00287 0.05136 12 R12 0.02840 -0.05561 -0.00533 0.05621 13 R13 0.22190 -0.04785 0.00456 0.05737 14 R14 0.00340 -0.00844 0.01355 0.06876 15 R15 0.00421 -0.00803 -0.00124 0.07907 16 R16 0.20630 -0.02343 0.00925 0.08207 17 R17 0.00318 -0.00761 0.00928 0.09345 18 R18 0.00460 -0.01013 -0.01682 0.09997 19 A1 -0.01340 0.02320 0.05920 0.11962 20 A2 -0.00954 0.02193 0.06180 0.12308 21 A3 -0.00756 0.01287 0.04864 0.13091 22 A4 0.15379 -0.16379 -0.00370 0.14245 23 A5 -0.01352 0.00729 0.00873 0.14745 24 A6 -0.00591 -0.01525 -0.00212 0.15912 25 A7 -0.00060 0.01038 -0.00201 0.16011 26 A8 0.00184 0.00666 0.00381 0.17595 27 A9 -0.00138 -0.01730 -0.00358 0.18829 28 A10 0.01844 -0.00213 0.00195 0.20872 29 A11 -0.01065 -0.01606 -0.01475 0.34889 30 A12 -0.00881 0.01815 0.00105 0.37000 31 A13 -0.01847 0.01627 -0.00007 0.37000 32 A14 0.03860 0.00128 -0.00119 0.37002 33 A15 -0.02616 0.03041 -0.00693 0.37156 34 A16 0.17352 -0.19371 0.01286 0.37222 35 A17 -0.00640 0.00236 0.00002 0.37230 36 A18 -0.04422 0.00532 -0.00374 0.37231 37 A19 -0.00087 -0.01796 0.01907 0.37369 38 A20 0.03911 -0.03227 -0.01593 0.41978 39 A21 0.07047 -0.06671 0.04898 0.49901 40 A22 0.06565 -0.04837 0.00001 0.52267 41 A23 0.00719 0.00702 -0.03036 0.55912 42 A24 -0.03712 0.02898 0.08938 0.56442 43 A25 0.04003 -0.08104 0.000001000.00000 44 A26 -0.02541 0.03477 0.000001000.00000 45 A27 -0.00860 0.00653 0.000001000.00000 46 A28 0.01191 -0.02038 0.000001000.00000 47 A29 0.02223 -0.02422 0.000001000.00000 48 A30 0.06774 -0.06397 0.000001000.00000 49 A31 0.04755 -0.02358 0.000001000.00000 50 A32 -0.00228 0.01375 0.000001000.00000 51 A33 -0.02519 0.02011 0.000001000.00000 52 A34 0.06262 -0.10218 0.000001000.00000 53 A35 -0.02609 0.03116 0.000001000.00000 54 A36 -0.00743 0.00338 0.000001000.00000 55 A37 -0.28780 0.23107 0.000001000.00000 56 A38 0.18913 -0.25480 0.000001000.00000 57 A39 -0.20255 0.24843 0.000001000.00000 58 D1 0.00180 -0.04023 0.000001000.00000 59 D2 0.00671 -0.03043 0.000001000.00000 60 D3 -0.19934 0.16758 0.000001000.00000 61 D4 -0.19443 0.17737 0.000001000.00000 62 D5 -0.10231 0.08813 0.000001000.00000 63 D6 -0.09740 0.09792 0.000001000.00000 64 D7 0.00074 0.03260 0.000001000.00000 65 D8 0.00894 0.03477 0.000001000.00000 66 D9 -0.00576 0.04511 0.000001000.00000 67 D10 0.17521 -0.14328 0.000001000.00000 68 D11 0.18341 -0.14112 0.000001000.00000 69 D12 0.16871 -0.13078 0.000001000.00000 70 D13 0.08873 -0.07789 0.000001000.00000 71 D14 0.09693 -0.07572 0.000001000.00000 72 D15 0.08222 -0.06539 0.000001000.00000 73 D16 -0.06774 0.07246 0.000001000.00000 74 D17 -0.16678 0.15814 0.000001000.00000 75 D18 0.01147 0.00657 0.000001000.00000 76 D19 0.02260 0.00582 0.000001000.00000 77 D20 0.00672 -0.00257 0.000001000.00000 78 D21 0.01785 -0.00333 0.000001000.00000 79 D22 -0.02265 0.02963 0.000001000.00000 80 D23 0.21241 -0.21109 0.000001000.00000 81 D24 0.09302 -0.08062 0.000001000.00000 82 D25 -0.03397 0.02824 0.000001000.00000 83 D26 0.20108 -0.21248 0.000001000.00000 84 D27 0.08170 -0.08202 0.000001000.00000 85 D28 0.02128 -0.03451 0.000001000.00000 86 D29 -0.00002 -0.02928 0.000001000.00000 87 D30 0.01449 -0.04154 0.000001000.00000 88 D31 -0.17293 0.10570 0.000001000.00000 89 D32 -0.19423 0.11093 0.000001000.00000 90 D33 -0.17972 0.09868 0.000001000.00000 91 D34 -0.08988 0.07381 0.000001000.00000 92 D35 -0.11118 0.07904 0.000001000.00000 93 D36 -0.09667 0.06678 0.000001000.00000 94 D37 -0.00789 -0.00140 0.000001000.00000 95 D38 -0.04398 0.03783 0.000001000.00000 96 D39 0.07238 -0.08528 0.000001000.00000 97 D40 0.00489 -0.00392 0.000001000.00000 98 D41 -0.11615 0.14269 0.000001000.00000 99 D42 0.00021 0.01958 0.000001000.00000 100 D43 0.04329 -0.05051 0.000001000.00000 101 D44 0.12823 -0.15789 0.000001000.00000 102 D45 0.00720 -0.01127 0.000001000.00000 103 D46 0.12356 -0.13438 0.000001000.00000 104 D47 -0.07746 0.08208 0.000001000.00000 105 D48 0.00749 -0.02530 0.000001000.00000 106 D49 -0.11355 0.12131 0.000001000.00000 107 D50 0.00281 -0.00180 0.000001000.00000 108 D51 0.14182 -0.10701 0.000001000.00000 109 D52 0.19799 -0.15445 0.000001000.00000 110 D53 0.17660 -0.13260 0.000001000.00000 RFO step: Lambda0=2.818849042D-02 Lambda=-8.55153528D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.457 Iteration 1 RMS(Cart)= 0.03316206 RMS(Int)= 0.00250125 Iteration 2 RMS(Cart)= 0.00156971 RMS(Int)= 0.00122081 Iteration 3 RMS(Cart)= 0.00000441 RMS(Int)= 0.00122079 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00122079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58680 -0.01126 0.00000 0.01299 0.01322 2.60002 R2 3.97439 0.07394 0.00000 0.02001 0.01807 3.99246 R3 1.91683 0.06202 0.00000 0.03445 0.03614 1.95296 R4 2.05434 0.00541 0.00000 0.00933 0.00933 2.06368 R5 2.74513 -0.01164 0.00000 -0.03685 -0.03719 2.70794 R6 2.05200 0.00792 0.00000 0.00722 0.00722 2.05922 R7 2.60769 -0.02097 0.00000 0.00055 -0.00001 2.60769 R8 2.05449 0.00880 0.00000 0.00774 0.00774 2.06222 R9 4.00179 0.07399 0.00000 0.00257 -0.00181 3.99998 R10 1.88958 0.07073 0.00000 0.04738 0.05059 1.94018 R11 2.06090 0.00724 0.00000 0.01073 0.01073 2.07163 R12 2.56976 0.00671 0.00000 0.02751 0.02796 2.59772 R13 2.89359 0.03855 0.00000 0.13404 0.13696 3.03055 R14 2.06764 0.00691 0.00000 0.01091 0.01091 2.07855 R15 2.07575 0.00903 0.00000 0.01278 0.01278 2.08853 R16 2.78827 0.03986 0.00000 0.11711 0.11969 2.90796 R17 2.06541 0.00658 0.00000 0.01035 0.01035 2.07576 R18 2.07974 0.00944 0.00000 0.01385 0.01385 2.09358 A1 2.25695 -0.00569 0.00000 -0.02285 -0.02526 2.23169 A2 1.95046 0.00066 0.00000 0.00703 0.01096 1.96142 A3 2.13874 0.00238 0.00000 -0.00575 -0.00734 2.13141 A4 0.69570 -0.00074 0.00000 0.06462 0.06483 0.76053 A5 1.80819 0.00078 0.00000 -0.00164 -0.00083 1.80736 A6 2.16498 -0.00160 0.00000 -0.00360 -0.00600 2.15898 A7 2.06564 0.00885 0.00000 0.01173 0.01270 2.07834 A8 2.12483 -0.00125 0.00000 -0.00341 -0.00390 2.12094 A9 2.09224 -0.00766 0.00000 -0.00844 -0.00892 2.08332 A10 2.13763 0.00915 0.00000 0.01443 0.01451 2.15214 A11 2.06201 -0.00738 0.00000 -0.00715 -0.00715 2.05486 A12 2.07803 -0.00174 0.00000 -0.00734 -0.00741 2.07062 A13 2.21467 -0.00115 0.00000 -0.01368 -0.01492 2.19976 A14 2.09047 0.00203 0.00000 0.01082 0.01239 2.10287 A15 2.06384 0.00166 0.00000 -0.01247 -0.01335 2.05049 A16 0.73570 -0.00093 0.00000 0.08517 0.08511 0.82080 A17 1.88752 -0.00239 0.00000 -0.00673 -0.00717 1.88035 A18 2.08519 -0.00212 0.00000 -0.00810 -0.00925 2.07594 A19 1.91862 -0.00769 0.00000 0.00013 0.00100 1.91961 A20 1.44903 -0.00113 0.00000 0.01613 0.01646 1.46549 A21 1.64766 0.01107 0.00000 0.04027 0.03979 1.68745 A22 1.88729 -0.00807 0.00000 0.01507 0.01627 1.90356 A23 2.12871 0.00078 0.00000 -0.00419 -0.00441 2.12430 A24 2.11002 -0.00254 0.00000 -0.01600 -0.01693 2.09309 A25 1.83266 0.00813 0.00000 0.03392 0.03192 1.86458 A26 1.27532 0.00136 0.00000 -0.00124 -0.00041 1.27491 A27 1.98348 0.00133 0.00000 0.00016 -0.00057 1.98291 A28 1.93867 -0.00486 0.00000 -0.00206 -0.00199 1.93668 A29 1.47842 -0.00188 0.00000 0.01573 0.01680 1.49522 A30 1.58111 0.00856 0.00000 0.03814 0.03758 1.61869 A31 1.69883 -0.00767 0.00000 0.01171 0.01418 1.71300 A32 2.15229 -0.00112 0.00000 -0.01443 -0.01509 2.13719 A33 2.08402 0.00024 0.00000 -0.00168 -0.00205 2.08197 A34 1.93262 0.00644 0.00000 0.03878 0.03740 1.97001 A35 1.36061 0.00353 0.00000 -0.00133 -0.00206 1.35855 A36 1.99294 0.00047 0.00000 -0.00144 -0.00207 1.99086 A37 2.92584 -0.00697 0.00000 -0.10224 -0.10462 2.82122 A38 4.31588 0.00829 0.00000 0.10612 0.10196 4.41784 A39 1.98961 -0.00769 0.00000 -0.09081 -0.08985 1.89976 D1 0.14469 0.00522 0.00000 0.04903 0.04889 0.19358 D2 -2.96376 0.00763 0.00000 0.05331 0.05283 -2.91093 D3 -0.59088 0.00392 0.00000 -0.04943 -0.04905 -0.63994 D4 2.58385 0.00633 0.00000 -0.04515 -0.04511 2.53874 D5 2.79786 -0.00181 0.00000 -0.03939 -0.03866 2.75920 D6 -0.31059 0.00060 0.00000 -0.03511 -0.03471 -0.34531 D7 -0.25909 -0.00437 0.00000 -0.04162 -0.04094 -0.30003 D8 1.90064 -0.00705 0.00000 -0.05122 -0.05078 1.84986 D9 -2.38871 -0.00735 0.00000 -0.05684 -0.05593 -2.44464 D10 1.07618 0.00420 0.00000 0.07754 0.07683 1.15301 D11 -3.04728 0.00153 0.00000 0.06795 0.06700 -2.98028 D12 -1.05344 0.00122 0.00000 0.06233 0.06184 -0.99160 D13 -2.98153 0.00093 0.00000 0.03398 0.03430 -2.94723 D14 -0.82181 -0.00175 0.00000 0.02438 0.02447 -0.79734 D15 1.17203 -0.00205 0.00000 0.01876 0.01931 1.19134 D16 2.19742 -0.00965 0.00000 -0.06922 -0.06773 2.12969 D17 -1.19571 -0.00314 0.00000 -0.07976 -0.07848 -1.27419 D18 0.09784 0.00055 0.00000 -0.00288 -0.00314 0.09470 D19 -2.92989 0.00038 0.00000 -0.00172 -0.00214 -2.93203 D20 -3.07625 -0.00169 0.00000 -0.00699 -0.00691 -3.08316 D21 0.17921 -0.00186 0.00000 -0.00582 -0.00591 0.17330 D22 -0.23015 -0.00567 0.00000 -0.04378 -0.04386 -0.27400 D23 0.64807 -0.00595 0.00000 0.06697 0.06652 0.71459 D24 -2.80820 -0.00085 0.00000 0.03134 0.03089 -2.77731 D25 2.79658 -0.00585 0.00000 -0.04492 -0.04483 2.75175 D26 -2.60839 -0.00613 0.00000 0.06583 0.06554 -2.54285 D27 0.21853 -0.00103 0.00000 0.03020 0.02991 0.24844 D28 0.08441 0.00297 0.00000 0.04040 0.04014 0.12455 D29 -2.03672 0.00313 0.00000 0.03921 0.03890 -1.99782 D30 2.26869 0.00294 0.00000 0.04258 0.04182 2.31051 D31 -1.58259 -0.00093 0.00000 -0.04650 -0.04431 -1.62690 D32 2.57946 -0.00076 0.00000 -0.04769 -0.04555 2.53391 D33 0.60169 -0.00095 0.00000 -0.04433 -0.04263 0.55905 D34 2.70795 -0.00042 0.00000 -0.02992 -0.03011 2.67785 D35 0.58682 -0.00026 0.00000 -0.03111 -0.03135 0.55547 D36 -1.39095 -0.00045 0.00000 -0.02774 -0.02843 -1.41938 D37 0.10921 -0.00031 0.00000 -0.00106 -0.00088 0.10834 D38 -1.59703 0.00613 0.00000 -0.01296 -0.01379 -1.61082 D39 1.91200 0.00738 0.00000 0.04488 0.04436 1.95635 D40 0.03168 -0.00309 0.00000 -0.00011 0.00065 0.03233 D41 -2.07629 -0.00448 0.00000 -0.05308 -0.05219 -2.12848 D42 1.43274 -0.00324 0.00000 0.00475 0.00596 1.43870 D43 1.75404 -0.00642 0.00000 0.01744 0.01849 1.77253 D44 2.15576 0.00142 0.00000 0.05852 0.05842 2.21418 D45 0.04779 0.00002 0.00000 0.00555 0.00558 0.05337 D46 -2.72636 0.00127 0.00000 0.06338 0.06372 -2.66264 D47 -1.77902 -0.00748 0.00000 -0.04430 -0.04341 -1.82243 D48 -1.37729 0.00036 0.00000 -0.00322 -0.00348 -1.38078 D49 2.79792 -0.00104 0.00000 -0.05620 -0.05632 2.74160 D50 0.02377 0.00021 0.00000 0.00164 0.00182 0.02559 D51 -2.16599 0.00466 0.00000 0.06516 0.06398 -2.10200 D52 0.10043 0.00185 0.00000 0.07401 0.07428 0.17471 D53 2.04722 0.00298 0.00000 0.06894 0.06857 2.11579 Item Value Threshold Converged? Maximum Force 0.073990 0.000450 NO RMS Force 0.015374 0.000300 NO Maximum Displacement 0.189136 0.001800 NO RMS Displacement 0.033509 0.001200 NO Predicted change in Energy=-2.202468D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.465513 0.726244 -0.694892 2 6 0 -1.794017 0.369293 -0.721070 3 6 0 -2.299407 -0.508646 0.292455 4 6 0 -1.547754 -0.937230 1.367413 5 6 0 0.558467 -0.818047 1.540726 6 6 0 1.076726 -0.101752 0.488110 7 1 0 -0.921502 -0.287570 1.857167 8 1 0 -1.874105 -1.848722 1.881667 9 1 0 -3.292173 -0.936917 0.144481 10 1 0 -2.460277 0.711138 -1.512693 11 1 0 -0.110694 0.851868 0.267589 12 1 0 0.057707 1.082297 -1.584860 13 1 0 1.417667 -0.580758 -0.439732 14 1 0 0.505945 -1.916563 1.522428 15 1 0 0.579753 -0.392796 2.560620 16 1 0 1.534265 0.888873 0.679710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375872 0.000000 3 C 2.421358 1.432979 0.000000 4 C 2.862079 2.475765 1.379928 0.000000 5 C 2.903680 3.472705 3.133904 2.116697 0.000000 6 C 2.112717 3.150423 3.406188 2.891209 1.374653 7 H 2.783658 2.800010 2.096621 1.026698 1.603699 8 H 3.905540 3.420563 2.121858 1.096258 2.663821 9 H 3.385360 2.167910 1.091282 2.130390 4.097689 10 H 2.155948 1.089691 2.184562 3.441632 4.557915 11 H 1.033464 2.010946 2.577224 2.544725 2.203922 12 H 1.092051 2.164114 3.407550 3.920702 3.692066 13 H 2.306453 3.361051 3.789187 3.490926 2.171807 14 H 3.583946 3.943127 3.371211 2.280526 1.099923 15 H 3.597665 4.121293 3.667091 2.499287 1.105204 16 H 2.432096 3.648234 4.098788 3.647797 2.146417 6 7 8 9 10 6 C 0.000000 7 H 2.429354 0.000000 8 H 3.701528 1.829003 0.000000 9 H 4.461262 2.995835 2.420769 0.000000 10 H 4.144200 3.836822 4.291639 2.480799 0.000000 11 H 1.538826 2.117189 3.606669 3.651947 2.951229 12 H 2.595684 3.831832 4.933516 4.276627 2.546215 13 H 1.098444 3.291416 4.222842 4.759280 4.225955 14 H 2.165442 2.191638 2.407965 4.157420 4.991517 15 H 2.151043 1.661230 2.932937 4.596260 5.201186 16 H 1.107876 2.966684 4.533885 5.187917 4.560108 11 12 13 14 15 11 H 0.000000 12 H 1.874306 0.000000 13 H 2.211019 2.434453 0.000000 14 H 3.101463 4.341579 2.542771 0.000000 15 H 2.698870 4.430963 3.120824 1.845307 0.000000 16 H 1.696202 2.710335 1.851097 3.104526 2.468115 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 0.386326 -1.417071 0.101780 2 6 0 1.548007 -0.686724 0.001217 3 6 0 1.469107 0.742927 -0.056225 4 6 0 0.289505 1.443354 0.092578 5 6 0 -1.662884 0.635617 -0.034493 6 6 0 -1.599244 -0.734098 -0.131963 7 1 0 -0.398356 1.160700 0.800436 8 1 0 0.254535 2.465216 -0.302841 9 1 0 2.370956 1.290544 -0.334940 10 1 0 2.521345 -1.171471 -0.069925 11 1 0 -0.320429 -0.952457 0.695648 12 1 0 0.332668 -2.466513 -0.195487 13 1 0 -1.576698 -1.255829 -1.098331 14 1 0 -1.744292 1.275514 -0.925412 15 1 0 -2.056489 1.105217 0.885303 16 1 0 -1.968138 -1.354948 0.708188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9633567 3.3087522 2.0703300 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.4102811466 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000049 0.000808 -0.001122 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.218780566005 A.U. after 14 cycles NFock= 13 Conv=0.74D-08 -V/T= 1.0102 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 -0.087007900 0.022918500 -0.068815400 2 6 0.021044932 -0.005015317 0.009933230 3 6 0.021846275 -0.003565773 0.010894803 4 6 -0.106646232 -0.016234762 -0.040788520 5 6 0.082898253 -0.012760170 -0.014334233 6 6 0.056922746 -0.049786183 0.042715295 7 1 0.004111943 0.045918231 0.033275986 8 1 0.001699700 -0.002081702 0.004032259 9 1 -0.003840697 -0.006850676 -0.006352442 10 1 -0.002188514 -0.007557637 -0.009557147 11 1 -0.000357890 0.036404646 0.039215919 12 1 0.001478314 0.003575555 0.000730018 13 1 -0.001485585 -0.003326086 -0.000798968 14 1 -0.000497471 -0.001417350 -0.003189828 15 1 0.006068295 0.000533680 0.002217355 16 1 0.005953831 -0.000754956 0.000821674 ------------------------------------------------------------------- Cartesian Forces: Max 0.106646232 RMS 0.031815372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056883273 RMS 0.011914472 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02122 0.01101 0.01578 0.01817 0.02013 Eigenvalues --- 0.02107 0.02457 0.02519 0.03466 0.04658 Eigenvalues --- 0.05176 0.05636 0.05929 0.06731 0.08030 Eigenvalues --- 0.08288 0.09379 0.10166 0.10905 0.11787 Eigenvalues --- 0.12858 0.13770 0.14421 0.15911 0.16025 Eigenvalues --- 0.17254 0.18643 0.20822 0.34912 0.37000 Eigenvalues --- 0.37000 0.37003 0.37168 0.37198 0.37230 Eigenvalues --- 0.37231 0.37695 0.41932 0.49915 0.52298 Eigenvalues --- 0.54762 0.572791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 A39 A38 A37 1 0.33848 0.30395 0.25569 -0.24567 0.24023 D23 D26 A16 D4 A4 1 -0.20919 -0.20648 -0.20160 0.17467 -0.17407 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00226 -0.04340 0.02691 -0.02122 2 R2 -0.09286 0.30395 0.01032 0.01101 3 R3 -0.01441 0.01395 0.00795 0.01578 4 R4 0.00295 -0.00354 -0.00073 0.01817 5 R5 -0.03966 0.05640 -0.01669 0.02013 6 R6 0.00263 0.00140 0.04501 0.02107 7 R7 0.01003 -0.04344 0.00105 0.02457 8 R8 0.00285 0.00150 -0.01554 0.02519 9 R9 -0.11033 0.33848 -0.01685 0.03466 10 R10 0.01875 0.00548 0.00756 0.04658 11 R11 0.00351 -0.00422 -0.00194 0.05176 12 R12 0.03007 -0.03869 -0.00024 0.05636 13 R13 0.22454 -0.08012 0.00581 0.05929 14 R14 0.00301 -0.00365 0.01988 0.06731 15 R15 0.00372 -0.00240 -0.00199 0.08030 16 R16 0.21375 -0.05682 -0.00914 0.08288 17 R17 0.00281 -0.00350 0.01533 0.09379 18 R18 0.00407 -0.00328 -0.01887 0.10166 19 A1 -0.02046 0.03587 0.06844 0.10905 20 A2 0.00266 0.01245 -0.01570 0.11787 21 A3 -0.01412 0.01517 0.01726 0.12858 22 A4 0.15767 -0.17407 0.00262 0.13770 23 A5 -0.00858 0.00643 -0.00444 0.14421 24 A6 -0.01329 -0.00710 -0.00108 0.15911 25 A7 0.00407 0.00453 -0.00424 0.16025 26 A8 -0.00076 0.01290 -0.00233 0.17254 27 A9 -0.00343 -0.01767 0.00216 0.18643 28 A10 0.01753 -0.00408 0.00128 0.20822 29 A11 -0.00976 -0.01634 -0.00886 0.34912 30 A12 -0.00850 0.02078 0.00071 0.37000 31 A13 -0.02000 0.02602 0.00001 0.37000 32 A14 0.03881 0.00188 -0.00012 0.37003 33 A15 -0.02907 0.02685 0.00539 0.37168 34 A16 0.17445 -0.20160 0.00715 0.37198 35 A17 -0.00909 0.00930 0.00014 0.37230 36 A18 -0.04510 0.01077 -0.00037 0.37231 37 A19 0.00372 -0.02385 0.01218 0.37695 38 A20 0.04250 -0.03388 -0.01252 0.41932 39 A21 0.06819 -0.05970 0.03903 0.49915 40 A22 0.06836 -0.05245 0.00614 0.52298 41 A23 0.00389 0.00662 0.05030 0.54762 42 A24 -0.04106 0.03624 0.02967 0.57279 43 A25 0.03449 -0.07310 0.000001000.00000 44 A26 -0.01952 0.03575 0.000001000.00000 45 A27 -0.00972 0.00630 0.000001000.00000 46 A28 0.01220 -0.02284 0.000001000.00000 47 A29 0.02903 -0.02695 0.000001000.00000 48 A30 0.06677 -0.05892 0.000001000.00000 49 A31 0.05842 -0.03357 0.000001000.00000 50 A32 -0.00723 0.01226 0.000001000.00000 51 A33 -0.02700 0.02707 0.000001000.00000 52 A34 0.05801 -0.09619 0.000001000.00000 53 A35 -0.02847 0.03984 0.000001000.00000 54 A36 -0.00858 0.00377 0.000001000.00000 55 A37 -0.28948 0.24023 0.000001000.00000 56 A38 0.17125 -0.24567 0.000001000.00000 57 A39 -0.20197 0.25569 0.000001000.00000 58 D1 0.00183 -0.05232 0.000001000.00000 59 D2 0.00550 -0.04433 0.000001000.00000 60 D3 -0.20415 0.16668 0.000001000.00000 61 D4 -0.20048 0.17467 0.000001000.00000 62 D5 -0.10296 0.08544 0.000001000.00000 63 D6 -0.09928 0.09343 0.000001000.00000 64 D7 0.00380 0.04194 0.000001000.00000 65 D8 0.00978 0.04056 0.000001000.00000 66 D9 -0.00239 0.04747 0.000001000.00000 67 D10 0.17495 -0.13595 0.000001000.00000 68 D11 0.18092 -0.13733 0.000001000.00000 69 D12 0.16876 -0.13042 0.000001000.00000 70 D13 0.09444 -0.07670 0.000001000.00000 71 D14 0.10042 -0.07808 0.000001000.00000 72 D15 0.08825 -0.07117 0.000001000.00000 73 D16 -0.05956 0.07004 0.000001000.00000 74 D17 -0.16271 0.15667 0.000001000.00000 75 D18 0.00759 0.01024 0.000001000.00000 76 D19 0.01573 0.00525 0.000001000.00000 77 D20 0.00405 0.00307 0.000001000.00000 78 D21 0.01219 -0.00192 0.000001000.00000 79 D22 -0.01811 0.03745 0.000001000.00000 80 D23 0.21544 -0.20919 0.000001000.00000 81 D24 0.09510 -0.08311 0.000001000.00000 82 D25 -0.02638 0.04017 0.000001000.00000 83 D26 0.20717 -0.20648 0.000001000.00000 84 D27 0.08683 -0.08040 0.000001000.00000 85 D28 0.01959 -0.04324 0.000001000.00000 86 D29 -0.00032 -0.03568 0.000001000.00000 87 D30 0.01042 -0.04312 0.000001000.00000 88 D31 -0.15348 0.08994 0.000001000.00000 89 D32 -0.17339 0.09750 0.000001000.00000 90 D33 -0.16265 0.09007 0.000001000.00000 91 D34 -0.09035 0.07250 0.000001000.00000 92 D35 -0.11026 0.08007 0.000001000.00000 93 D36 -0.09953 0.07263 0.000001000.00000 94 D37 -0.00872 -0.00161 0.000001000.00000 95 D38 -0.05093 0.04295 0.000001000.00000 96 D39 0.06980 -0.07745 0.000001000.00000 97 D40 0.00765 -0.00857 0.000001000.00000 98 D41 -0.11533 0.14068 0.000001000.00000 99 D42 0.00540 0.02028 0.000001000.00000 100 D43 0.04845 -0.05674 0.000001000.00000 101 D44 0.12923 -0.16143 0.000001000.00000 102 D45 0.00625 -0.01218 0.000001000.00000 103 D46 0.12698 -0.13258 0.000001000.00000 104 D47 -0.07552 0.07217 0.000001000.00000 105 D48 0.00526 -0.03252 0.000001000.00000 106 D49 -0.11772 0.11673 0.000001000.00000 107 D50 0.00300 -0.00367 0.000001000.00000 108 D51 0.13846 -0.09600 0.000001000.00000 109 D52 0.20096 -0.15648 0.000001000.00000 110 D53 0.17722 -0.13120 0.000001000.00000 RFO step: Lambda0=1.831662879D-02 Lambda=-7.56809812D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.426 Iteration 1 RMS(Cart)= 0.03425304 RMS(Int)= 0.00227144 Iteration 2 RMS(Cart)= 0.00159113 RMS(Int)= 0.00113021 Iteration 3 RMS(Cart)= 0.00000409 RMS(Int)= 0.00113020 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60002 -0.01682 0.00000 -0.01019 -0.00985 2.59017 R2 3.99246 0.05688 0.00000 0.03118 0.02889 4.02134 R3 1.95296 0.04800 0.00000 0.04427 0.04579 1.99876 R4 2.06368 0.00128 0.00000 -0.00012 -0.00012 2.06356 R5 2.70794 -0.00363 0.00000 -0.01496 -0.01517 2.69277 R6 2.05922 0.00591 0.00000 0.00764 0.00764 2.06686 R7 2.60769 -0.01862 0.00000 -0.01064 -0.01116 2.59652 R8 2.06222 0.00704 0.00000 0.00986 0.00986 2.07208 R9 3.99998 0.05473 0.00000 0.00744 0.00352 4.00350 R10 1.94018 0.05053 0.00000 0.04908 0.05149 1.99167 R11 2.07163 0.00312 0.00000 0.00296 0.00296 2.07458 R12 2.59772 -0.01095 0.00000 -0.01357 -0.01331 2.58441 R13 3.03055 0.03457 0.00000 0.14755 0.15017 3.18072 R14 2.07855 0.00149 0.00000 -0.00171 -0.00171 2.07685 R15 2.08853 0.00237 0.00000 -0.00219 -0.00219 2.08634 R16 2.90796 0.03515 0.00000 0.13444 0.13741 3.04537 R17 2.07576 0.00166 0.00000 -0.00081 -0.00081 2.07495 R18 2.09358 0.00193 0.00000 -0.00376 -0.00376 2.08982 A1 2.23169 -0.00566 0.00000 -0.03493 -0.03752 2.19417 A2 1.96142 0.00093 0.00000 0.01265 0.01721 1.97863 A3 2.13141 0.00232 0.00000 -0.00280 -0.00483 2.12657 A4 0.76053 0.00013 0.00000 0.06552 0.06583 0.82636 A5 1.80736 0.00028 0.00000 -0.00267 -0.00204 1.80532 A6 2.15898 -0.00184 0.00000 -0.00988 -0.01227 2.14671 A7 2.07834 0.00679 0.00000 0.01607 0.01686 2.09520 A8 2.12094 -0.00193 0.00000 -0.01188 -0.01227 2.10866 A9 2.08332 -0.00492 0.00000 -0.00442 -0.00482 2.07850 A10 2.15214 0.00594 0.00000 0.01359 0.01339 2.16553 A11 2.05486 -0.00469 0.00000 -0.00459 -0.00446 2.05040 A12 2.07062 -0.00126 0.00000 -0.00950 -0.00942 2.06120 A13 2.19976 -0.00304 0.00000 -0.02602 -0.02756 2.17220 A14 2.10287 0.00103 0.00000 0.00733 0.00927 2.11214 A15 2.05049 0.00314 0.00000 0.00010 -0.00104 2.04945 A16 0.82080 -0.00036 0.00000 0.08203 0.08202 0.90282 A17 1.88035 -0.00269 0.00000 -0.01583 -0.01643 1.86391 A18 2.07594 -0.00204 0.00000 -0.01221 -0.01276 2.06318 A19 1.91961 -0.00386 0.00000 0.00769 0.00831 1.92793 A20 1.46549 -0.00196 0.00000 0.00804 0.00836 1.47386 A21 1.68745 0.00707 0.00000 0.02560 0.02511 1.71256 A22 1.90356 -0.00427 0.00000 0.01629 0.01679 1.92035 A23 2.12430 0.00108 0.00000 -0.00035 -0.00063 2.12367 A24 2.09309 -0.00249 0.00000 -0.01885 -0.01931 2.07378 A25 1.86458 0.00420 0.00000 0.02168 0.02021 1.88479 A26 1.27491 0.00033 0.00000 -0.00719 -0.00617 1.26874 A27 1.98291 0.00120 0.00000 0.00250 0.00224 1.98515 A28 1.93668 -0.00206 0.00000 0.00285 0.00281 1.93948 A29 1.49522 -0.00251 0.00000 0.00925 0.01031 1.50553 A30 1.61869 0.00531 0.00000 0.02409 0.02355 1.64224 A31 1.71300 -0.00381 0.00000 0.01670 0.01845 1.73146 A32 2.13719 -0.00059 0.00000 -0.00848 -0.00909 2.12810 A33 2.08197 -0.00004 0.00000 -0.00570 -0.00578 2.07619 A34 1.97001 0.00387 0.00000 0.02766 0.02637 1.99638 A35 1.35855 0.00083 0.00000 -0.01357 -0.01386 1.34469 A36 1.99086 0.00045 0.00000 0.00001 -0.00019 1.99067 A37 2.82122 -0.00564 0.00000 -0.08782 -0.08899 2.73222 A38 4.41784 0.00561 0.00000 0.09525 0.09237 4.51021 A39 1.89976 -0.00672 0.00000 -0.08918 -0.08827 1.81149 D1 0.19358 0.00583 0.00000 0.06529 0.06467 0.25825 D2 -2.91093 0.00787 0.00000 0.07260 0.07161 -2.83932 D3 -0.63994 0.00419 0.00000 -0.03208 -0.03108 -0.67102 D4 2.53874 0.00623 0.00000 -0.02477 -0.02414 2.51460 D5 2.75920 -0.00115 0.00000 -0.03063 -0.02990 2.72930 D6 -0.34531 0.00089 0.00000 -0.02332 -0.02296 -0.36827 D7 -0.30003 -0.00471 0.00000 -0.05585 -0.05475 -0.35478 D8 1.84986 -0.00670 0.00000 -0.06081 -0.05988 1.78998 D9 -2.44464 -0.00663 0.00000 -0.06211 -0.06091 -2.50555 D10 1.15301 0.00350 0.00000 0.06541 0.06481 1.21783 D11 -2.98028 0.00151 0.00000 0.06046 0.05968 -2.92060 D12 -0.99160 0.00158 0.00000 0.05916 0.05865 -0.93295 D13 -2.94723 0.00034 0.00000 0.02436 0.02456 -2.92268 D14 -0.79734 -0.00165 0.00000 0.01941 0.01942 -0.77792 D15 1.19134 -0.00158 0.00000 0.01811 0.01839 1.20973 D16 2.12969 -0.00919 0.00000 -0.07469 -0.07342 2.05627 D17 -1.27419 -0.00303 0.00000 -0.07487 -0.07326 -1.34745 D18 0.09470 -0.00014 0.00000 -0.00617 -0.00643 0.08827 D19 -2.93203 0.00014 0.00000 -0.00036 -0.00074 -2.93277 D20 -3.08316 -0.00208 0.00000 -0.01350 -0.01342 -3.09659 D21 0.17330 -0.00180 0.00000 -0.00768 -0.00774 0.16556 D22 -0.27400 -0.00580 0.00000 -0.05549 -0.05538 -0.32938 D23 0.71459 -0.00645 0.00000 0.04530 0.04438 0.75897 D24 -2.77731 -0.00019 0.00000 0.02781 0.02777 -2.74955 D25 2.75175 -0.00629 0.00000 -0.06103 -0.06078 2.69096 D26 -2.54285 -0.00694 0.00000 0.03976 0.03898 -2.50387 D27 0.24844 -0.00068 0.00000 0.02227 0.02236 0.27080 D28 0.12455 0.00379 0.00000 0.05083 0.05021 0.17477 D29 -1.99782 0.00373 0.00000 0.04752 0.04689 -1.95093 D30 2.31051 0.00314 0.00000 0.04600 0.04518 2.35569 D31 -1.62690 0.00000 0.00000 -0.02792 -0.02660 -1.65350 D32 2.53391 -0.00006 0.00000 -0.03122 -0.02992 2.50398 D33 0.55905 -0.00065 0.00000 -0.03275 -0.03163 0.52743 D34 2.67785 0.00041 0.00000 -0.02067 -0.02052 2.65733 D35 0.55547 0.00035 0.00000 -0.02398 -0.02385 0.53163 D36 -1.41938 -0.00024 0.00000 -0.02550 -0.02555 -1.44493 D37 0.10834 -0.00034 0.00000 0.00074 0.00094 0.10928 D38 -1.61082 0.00460 0.00000 -0.00900 -0.00976 -1.62059 D39 1.95635 0.00498 0.00000 0.03024 0.02971 1.98607 D40 0.03233 -0.00119 0.00000 0.00451 0.00511 0.03745 D41 -2.12848 -0.00270 0.00000 -0.04151 -0.04065 -2.16913 D42 1.43870 -0.00232 0.00000 -0.00227 -0.00117 1.43753 D43 1.77253 -0.00486 0.00000 0.01568 0.01662 1.78915 D44 2.21418 0.00159 0.00000 0.05196 0.05168 2.26586 D45 0.05337 0.00008 0.00000 0.00593 0.00591 0.05928 D46 -2.66264 0.00046 0.00000 0.04518 0.04539 -2.61725 D47 -1.82243 -0.00514 0.00000 -0.02699 -0.02609 -1.84852 D48 -1.38078 0.00131 0.00000 0.00929 0.00897 -1.37181 D49 2.74160 -0.00020 0.00000 -0.03674 -0.03680 2.70480 D50 0.02559 0.00018 0.00000 0.00251 0.00268 0.02827 D51 -2.10200 0.00306 0.00000 0.05164 0.05060 -2.05141 D52 0.17471 0.00189 0.00000 0.06777 0.06782 0.24253 D53 2.11579 0.00242 0.00000 0.06091 0.06043 2.17622 Item Value Threshold Converged? Maximum Force 0.056883 0.000450 NO RMS Force 0.011914 0.000300 NO Maximum Displacement 0.196154 0.001800 NO RMS Displacement 0.034773 0.001200 NO Predicted change in Energy=-2.212968D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.475456 0.762213 -0.689839 2 6 0 -1.784721 0.357693 -0.719833 3 6 0 -2.285362 -0.514300 0.289860 4 6 0 -1.561021 -0.920824 1.384392 5 6 0 0.550954 -0.830823 1.524921 6 6 0 1.069554 -0.115842 0.480786 7 1 0 -0.971544 -0.238140 1.929609 8 1 0 -1.872667 -1.849207 1.880576 9 1 0 -3.268028 -0.971007 0.122243 10 1 0 -2.446923 0.662831 -1.535085 11 1 0 -0.118424 0.955668 0.286802 12 1 0 0.045800 1.094045 -1.590183 13 1 0 1.399226 -0.600235 -0.447826 14 1 0 0.492627 -1.928025 1.500569 15 1 0 0.621771 -0.411982 2.543976 16 1 0 1.569303 0.848646 0.688150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370661 0.000000 3 C 2.421788 1.424953 0.000000 4 C 2.883315 2.472329 1.374020 0.000000 5 C 2.914867 3.450634 3.109703 2.118559 0.000000 6 C 2.128004 3.132508 3.383885 2.895587 1.367611 7 H 2.847511 2.834751 2.119235 1.053946 1.683166 8 H 3.921574 3.411783 2.117231 1.097823 2.652835 9 H 3.385556 2.162113 1.096499 2.123537 4.070845 10 H 2.147324 1.093735 2.177651 3.437460 4.536729 11 H 1.057698 2.036525 2.618480 2.609026 2.274326 12 H 1.091988 2.156509 3.399360 3.935692 3.696508 13 H 2.330079 3.336036 3.758691 3.496122 2.159738 14 H 3.601729 3.916760 3.343898 2.290289 1.099021 15 H 3.611122 4.127475 3.680072 2.523517 1.104045 16 H 2.467259 3.670549 4.107883 3.662610 2.134909 6 7 8 9 10 6 C 0.000000 7 H 2.506018 0.000000 8 H 3.690613 1.846608 0.000000 9 H 4.435592 3.012889 2.410394 0.000000 10 H 4.127430 3.872027 4.278650 2.467870 0.000000 11 H 1.611538 2.202682 3.672166 3.695830 2.971015 12 H 2.607837 3.898543 4.938563 4.263602 2.530346 13 H 1.098017 3.376961 4.205552 4.716536 4.191698 14 H 2.157963 2.276749 2.396921 4.118032 4.956681 15 H 2.131891 1.716485 2.954308 4.616041 5.216402 16 H 1.105887 3.029559 4.532928 5.199150 4.594276 11 12 13 14 15 11 H 0.000000 12 H 1.889230 0.000000 13 H 2.294292 2.450985 0.000000 14 H 3.187836 4.345723 2.526102 0.000000 15 H 2.741020 4.437469 3.096894 1.844929 0.000000 16 H 1.738090 2.751742 1.848952 3.086933 2.435382 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 0.403485 -1.428191 0.131696 2 6 0 1.539509 -0.675021 -0.012862 3 6 0 1.451313 0.746204 -0.066090 4 6 0 0.287429 1.452757 0.118537 5 6 0 -1.656044 0.626485 -0.050223 6 6 0 -1.589564 -0.736135 -0.146177 7 1 0 -0.384146 1.200836 0.890758 8 1 0 0.238929 2.465915 -0.301430 9 1 0 2.345530 1.297191 -0.380889 10 1 0 2.516840 -1.151889 -0.129811 11 1 0 -0.304089 -0.998073 0.789770 12 1 0 0.357835 -2.470010 -0.192292 13 1 0 -1.555927 -1.249040 -1.116454 14 1 0 -1.734029 1.264697 -0.941542 15 1 0 -2.095711 1.075252 0.857641 16 1 0 -2.001997 -1.351460 0.674957 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9118713 3.3272452 2.0776402 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.2004874783 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000372 0.000535 -0.002479 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.196987106092 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 1.0092 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 -0.062914930 0.021010320 -0.043368367 2 6 0.013128061 -0.003573013 0.006763632 3 6 0.013483797 -0.002822152 0.006526570 4 6 -0.075950127 -0.006068504 -0.022315311 5 6 0.067600623 -0.015404674 -0.009209745 6 6 0.049553650 -0.042404146 0.028585231 7 1 -0.004751973 0.030740783 0.022669285 8 1 0.001807358 -0.000689427 0.004093451 9 1 -0.001181027 -0.005856497 -0.006067013 10 1 -0.000764940 -0.008409795 -0.008048765 11 1 -0.002281475 0.032041460 0.022669420 12 1 0.001649618 0.004282328 0.001051868 13 1 -0.002595975 -0.001962873 -0.002241582 14 1 -0.002204770 -0.001758020 -0.002883092 15 1 0.002022684 0.000020782 0.002579655 16 1 0.003399426 0.000853428 -0.000805236 ------------------------------------------------------------------- Cartesian Forces: Max 0.075950127 RMS 0.023427105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041955504 RMS 0.008734992 Search for a saddle point. Step number 7 out of a maximum of 100 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 --- -0.02306 0.01182 0.01584 0.01850 0.02038 Eigenvalues --- 0.02586 0.02651 0.02731 0.03794 0.04637 Eigenvalues --- 0.05169 0.05610 0.05999 0.06872 0.08160 Eigenvalues --- 0.08406 0.09533 0.10366 0.10458 0.11476 Eigenvalues --- 0.12722 0.13261 0.13993 0.15901 0.16021 Eigenvalues --- 0.16929 0.18460 0.20739 0.34882 0.37000 Eigenvalues --- 0.37000 0.37003 0.37178 0.37196 0.37230 Eigenvalues --- 0.37231 0.37681 0.41967 0.50503 0.52482 Eigenvalues --- 0.55453 0.575611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 A39 A37 A38 1 0.33997 0.31177 0.26132 0.24564 -0.22746 D23 D26 A16 A4 D4 1 -0.21455 -0.21006 -0.20305 -0.18636 0.18596 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00343 -0.05205 0.02046 -0.02306 2 R2 -0.10652 0.31177 0.00683 0.01182 3 R3 -0.00902 0.01131 0.00472 0.01584 4 R4 0.00201 -0.00623 -0.00351 0.01850 5 R5 -0.03838 0.06015 0.00442 0.02038 6 R6 0.00217 0.00078 0.00345 0.02586 7 R7 0.00703 -0.04947 0.02963 0.02651 8 R8 0.00242 0.00287 -0.03009 0.02731 9 R9 -0.13043 0.33997 -0.01731 0.03794 10 R10 0.02495 0.00574 0.00687 0.04637 11 R11 0.00254 -0.00474 -0.00120 0.05169 12 R12 0.02887 -0.06128 0.00112 0.05610 13 R13 0.22613 -0.10445 0.00500 0.05999 14 R14 0.00176 -0.00926 0.01663 0.06872 15 R15 0.00221 -0.00839 0.00017 0.08160 16 R16 0.22140 -0.09140 -0.00630 0.08406 17 R17 0.00166 -0.00859 0.00864 0.09533 18 R18 0.00238 -0.00937 -0.00137 0.10366 19 A1 -0.02719 0.04415 0.05362 0.10458 20 A2 0.01653 0.01269 0.01722 0.11476 21 A3 -0.02097 0.01180 0.01046 0.12722 22 A4 0.16101 -0.18636 0.00444 0.13261 23 A5 -0.00436 0.00684 -0.00480 0.13993 24 A6 -0.02090 0.00011 -0.00024 0.15901 25 A7 0.00884 -0.00377 -0.00249 0.16021 26 A8 -0.00373 0.01169 -0.00247 0.16929 27 A9 -0.00520 -0.00811 0.00156 0.18460 28 A10 0.01627 -0.00808 0.00096 0.20739 29 A11 -0.00872 -0.00993 -0.00495 0.34882 30 A12 -0.00809 0.01851 0.00054 0.37000 31 A13 -0.02218 0.03480 0.00008 0.37000 32 A14 0.04002 0.00386 0.00006 0.37003 33 A15 -0.03140 0.02262 0.00235 0.37178 34 A16 0.17456 -0.20305 0.00515 0.37196 35 A17 -0.01246 0.00976 0.00025 0.37230 36 A18 -0.04495 0.01581 0.00006 0.37231 37 A19 0.00831 -0.02763 0.00897 0.37681 38 A20 0.04497 -0.03673 -0.00701 0.41967 39 A21 0.06456 -0.04524 0.02046 0.50503 40 A22 0.07025 -0.05617 0.00493 0.52482 41 A23 0.00077 0.00314 0.02701 0.55453 42 A24 -0.04373 0.03470 0.02475 0.57561 43 A25 0.02928 -0.06038 0.000001000.00000 44 A26 -0.01434 0.03820 0.000001000.00000 45 A27 -0.01001 0.01292 0.000001000.00000 46 A28 0.01338 -0.02348 0.000001000.00000 47 A29 0.03459 -0.02929 0.000001000.00000 48 A30 0.06439 -0.04866 0.000001000.00000 49 A31 0.06813 -0.04018 0.000001000.00000 50 A32 -0.01101 0.00617 0.000001000.00000 51 A33 -0.02865 0.02835 0.000001000.00000 52 A34 0.05171 -0.08613 0.000001000.00000 53 A35 -0.03017 0.04773 0.000001000.00000 54 A36 -0.00901 0.00989 0.000001000.00000 55 A37 -0.28791 0.24564 0.000001000.00000 56 A38 0.15706 -0.22746 0.000001000.00000 57 A39 -0.20020 0.26132 0.000001000.00000 58 D1 0.00004 -0.04133 0.000001000.00000 59 D2 0.00267 -0.03618 0.000001000.00000 60 D3 -0.20771 0.18081 0.000001000.00000 61 D4 -0.20508 0.18596 0.000001000.00000 62 D5 -0.10236 0.08123 0.000001000.00000 63 D6 -0.09973 0.08638 0.000001000.00000 64 D7 0.00781 0.02871 0.000001000.00000 65 D8 0.01261 0.01914 0.000001000.00000 66 D9 0.00272 0.02955 0.000001000.00000 67 D10 0.17373 -0.12609 0.000001000.00000 68 D11 0.17854 -0.13566 0.000001000.00000 69 D12 0.16865 -0.12525 0.000001000.00000 70 D13 0.09897 -0.07482 0.000001000.00000 71 D14 0.10378 -0.08440 0.000001000.00000 72 D15 0.09389 -0.07398 0.000001000.00000 73 D16 -0.05003 0.04925 0.000001000.00000 74 D17 -0.15669 0.15215 0.000001000.00000 75 D18 0.00460 0.01078 0.000001000.00000 76 D19 0.01057 0.00450 0.000001000.00000 77 D20 0.00205 0.00621 0.000001000.00000 78 D21 0.00802 -0.00007 0.000001000.00000 79 D22 -0.01320 0.02722 0.000001000.00000 80 D23 0.21704 -0.21455 0.000001000.00000 81 D24 0.09737 -0.08344 0.000001000.00000 82 D25 -0.01923 0.03171 0.000001000.00000 83 D26 0.21100 -0.21006 0.000001000.00000 84 D27 0.09134 -0.07896 0.000001000.00000 85 D28 0.01703 -0.03602 0.000001000.00000 86 D29 -0.00180 -0.02225 0.000001000.00000 87 D30 0.00609 -0.03316 0.000001000.00000 88 D31 -0.13944 0.08271 0.000001000.00000 89 D32 -0.15828 0.09648 0.000001000.00000 90 D33 -0.15039 0.08557 0.000001000.00000 91 D34 -0.09003 0.06824 0.000001000.00000 92 D35 -0.10887 0.08201 0.000001000.00000 93 D36 -0.10098 0.07110 0.000001000.00000 94 D37 -0.00912 0.00027 0.000001000.00000 95 D38 -0.05715 0.05090 0.000001000.00000 96 D39 0.06619 -0.06215 0.000001000.00000 97 D40 0.00940 -0.01293 0.000001000.00000 98 D41 -0.11410 0.13530 0.000001000.00000 99 D42 0.00923 0.02224 0.000001000.00000 100 D43 0.05320 -0.06275 0.000001000.00000 101 D44 0.12868 -0.16034 0.000001000.00000 102 D45 0.00517 -0.01212 0.000001000.00000 103 D46 0.12850 -0.12517 0.000001000.00000 104 D47 -0.07198 0.05804 0.000001000.00000 105 D48 0.00350 -0.03955 0.000001000.00000 106 D49 -0.12001 0.10868 0.000001000.00000 107 D50 0.00333 -0.00438 0.000001000.00000 108 D51 0.13402 -0.08417 0.000001000.00000 109 D52 0.20296 -0.15952 0.000001000.00000 110 D53 0.17724 -0.12329 0.000001000.00000 RFO step: Lambda0=1.195247773D-02 Lambda=-5.45713989D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.445 Iteration 1 RMS(Cart)= 0.03420381 RMS(Int)= 0.00200044 Iteration 2 RMS(Cart)= 0.00151790 RMS(Int)= 0.00102204 Iteration 3 RMS(Cart)= 0.00000353 RMS(Int)= 0.00102204 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00102204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59017 -0.00908 0.00000 -0.00220 -0.00180 2.58838 R2 4.02134 0.04196 0.00000 0.02714 0.02492 4.04627 R3 1.99876 0.03102 0.00000 0.03621 0.03769 2.03645 R4 2.06356 0.00122 0.00000 0.00116 0.00116 2.06472 R5 2.69277 -0.00170 0.00000 -0.01213 -0.01226 2.68051 R6 2.06686 0.00412 0.00000 0.00664 0.00664 2.07350 R7 2.59652 -0.01047 0.00000 -0.00292 -0.00343 2.59310 R8 2.07208 0.00443 0.00000 0.00692 0.00692 2.07900 R9 4.00350 0.04032 0.00000 0.00967 0.00666 4.01015 R10 1.99167 0.03149 0.00000 0.03715 0.03879 2.03046 R11 2.07458 0.00192 0.00000 0.00187 0.00187 2.07645 R12 2.58441 -0.00098 0.00000 0.00457 0.00472 2.58913 R13 3.18072 0.03058 0.00000 0.15581 0.15767 3.33839 R14 2.07685 0.00194 0.00000 0.00171 0.00171 2.07856 R15 2.08634 0.00252 0.00000 0.00121 0.00121 2.08755 R16 3.04537 0.03122 0.00000 0.15026 0.15298 3.19835 R17 2.07495 0.00198 0.00000 0.00223 0.00223 2.07718 R18 2.08982 0.00213 0.00000 -0.00040 -0.00040 2.08943 A1 2.19417 -0.00564 0.00000 -0.04106 -0.04340 2.15077 A2 1.97863 0.00099 0.00000 0.01525 0.01976 1.99839 A3 2.12657 0.00242 0.00000 0.00004 -0.00198 2.12460 A4 0.82636 0.00096 0.00000 0.06961 0.07008 0.89645 A5 1.80532 -0.00022 0.00000 -0.00434 -0.00361 1.80171 A6 2.14671 -0.00213 0.00000 -0.01629 -0.01861 2.12810 A7 2.09520 0.00612 0.00000 0.02089 0.02161 2.11681 A8 2.10866 -0.00146 0.00000 -0.01007 -0.01045 2.09821 A9 2.07850 -0.00472 0.00000 -0.01122 -0.01158 2.06692 A10 2.16553 0.00507 0.00000 0.01484 0.01451 2.18004 A11 2.05040 -0.00438 0.00000 -0.00938 -0.00920 2.04120 A12 2.06120 -0.00071 0.00000 -0.00614 -0.00599 2.05521 A13 2.17220 -0.00379 0.00000 -0.03325 -0.03476 2.13745 A14 2.11214 0.00096 0.00000 0.00766 0.00955 2.12169 A15 2.04945 0.00320 0.00000 0.00506 0.00394 2.05339 A16 0.90282 0.00015 0.00000 0.07779 0.07805 0.98087 A17 1.86391 -0.00248 0.00000 -0.01753 -0.01803 1.84588 A18 2.06318 -0.00197 0.00000 -0.01558 -0.01600 2.04718 A19 1.92793 -0.00239 0.00000 0.00957 0.00999 1.93792 A20 1.47386 -0.00151 0.00000 0.00491 0.00523 1.47909 A21 1.71256 0.00345 0.00000 0.01009 0.00950 1.72205 A22 1.92035 -0.00255 0.00000 0.01644 0.01668 1.93704 A23 2.12367 0.00110 0.00000 0.00413 0.00382 2.12749 A24 2.07378 -0.00118 0.00000 -0.01345 -0.01349 2.06029 A25 1.88479 0.00133 0.00000 0.00970 0.00858 1.89337 A26 1.26874 0.00022 0.00000 -0.01204 -0.01113 1.25761 A27 1.98515 0.00048 0.00000 -0.00177 -0.00179 1.98336 A28 1.93948 -0.00188 0.00000 0.00255 0.00258 1.94207 A29 1.50553 -0.00161 0.00000 0.00600 0.00701 1.51254 A30 1.64224 0.00262 0.00000 0.01168 0.01099 1.65323 A31 1.73146 -0.00201 0.00000 0.01913 0.02054 1.75200 A32 2.12810 -0.00018 0.00000 -0.00103 -0.00159 2.12651 A33 2.07619 0.00066 0.00000 -0.00385 -0.00367 2.07252 A34 1.99638 0.00150 0.00000 0.01651 0.01504 2.01142 A35 1.34469 -0.00011 0.00000 -0.02203 -0.02198 1.32271 A36 1.99067 -0.00006 0.00000 -0.00412 -0.00412 1.98656 A37 2.73222 -0.00315 0.00000 -0.07904 -0.07948 2.65275 A38 4.51021 0.00272 0.00000 0.08074 0.07886 4.58908 A39 1.81149 -0.00435 0.00000 -0.08775 -0.08688 1.72461 D1 0.25825 0.00621 0.00000 0.06412 0.06348 0.32173 D2 -2.83932 0.00793 0.00000 0.07486 0.07389 -2.76543 D3 -0.67102 0.00447 0.00000 -0.03030 -0.02914 -0.70016 D4 2.51460 0.00619 0.00000 -0.01955 -0.01873 2.49587 D5 2.72930 -0.00035 0.00000 -0.02391 -0.02315 2.70615 D6 -0.36827 0.00137 0.00000 -0.01316 -0.01274 -0.38101 D7 -0.35478 -0.00451 0.00000 -0.05217 -0.05096 -0.40573 D8 1.78998 -0.00570 0.00000 -0.05034 -0.04927 1.74071 D9 -2.50555 -0.00595 0.00000 -0.05465 -0.05337 -2.55892 D10 1.21783 0.00289 0.00000 0.05899 0.05845 1.27628 D11 -2.92060 0.00170 0.00000 0.06081 0.06014 -2.86046 D12 -0.93295 0.00146 0.00000 0.05651 0.05604 -0.87691 D13 -2.92268 -0.00017 0.00000 0.01886 0.01902 -2.90366 D14 -0.77792 -0.00137 0.00000 0.02069 0.02070 -0.75721 D15 1.20973 -0.00161 0.00000 0.01638 0.01660 1.22633 D16 2.05627 -0.00847 0.00000 -0.06807 -0.06664 1.98964 D17 -1.34745 -0.00282 0.00000 -0.07170 -0.06981 -1.41726 D18 0.08827 -0.00033 0.00000 -0.00663 -0.00673 0.08154 D19 -2.93277 -0.00003 0.00000 0.00062 0.00034 -2.93242 D20 -3.09659 -0.00195 0.00000 -0.01718 -0.01695 -3.11354 D21 0.16556 -0.00164 0.00000 -0.00992 -0.00987 0.15569 D22 -0.32938 -0.00584 0.00000 -0.05451 -0.05440 -0.38378 D23 0.75897 -0.00642 0.00000 0.03595 0.03505 0.79402 D24 -2.74955 -0.00021 0.00000 0.02403 0.02405 -2.72549 D25 2.69096 -0.00637 0.00000 -0.06200 -0.06172 2.62925 D26 -2.50387 -0.00695 0.00000 0.02845 0.02773 -2.47614 D27 0.27080 -0.00074 0.00000 0.01654 0.01673 0.28753 D28 0.17477 0.00402 0.00000 0.04972 0.04891 0.22368 D29 -1.95093 0.00369 0.00000 0.04230 0.04152 -1.90942 D30 2.35569 0.00353 0.00000 0.04398 0.04307 2.39877 D31 -1.65350 0.00023 0.00000 -0.02093 -0.02005 -1.67356 D32 2.50398 -0.00010 0.00000 -0.02835 -0.02745 2.47654 D33 0.52743 -0.00026 0.00000 -0.02666 -0.02589 0.50154 D34 2.65733 0.00093 0.00000 -0.01331 -0.01311 2.64422 D35 0.53163 0.00060 0.00000 -0.02073 -0.02050 0.51112 D36 -1.44493 0.00044 0.00000 -0.01904 -0.01895 -1.46388 D37 0.10928 -0.00029 0.00000 0.00021 0.00049 0.10977 D38 -1.62059 0.00316 0.00000 -0.00871 -0.00947 -1.63006 D39 1.98607 0.00212 0.00000 0.01475 0.01426 2.00033 D40 0.03745 -0.00003 0.00000 0.00846 0.00877 0.04621 D41 -2.16913 -0.00015 0.00000 -0.03028 -0.02954 -2.19867 D42 1.43753 -0.00118 0.00000 -0.00682 -0.00580 1.43172 D43 1.78915 -0.00328 0.00000 0.01454 0.01550 1.80465 D44 2.26586 0.00028 0.00000 0.04436 0.04385 2.30971 D45 0.05928 0.00017 0.00000 0.00562 0.00554 0.06483 D46 -2.61725 -0.00087 0.00000 0.02908 0.02928 -2.58797 D47 -1.84852 -0.00226 0.00000 -0.01164 -0.01074 -1.85926 D48 -1.37181 0.00130 0.00000 0.01818 0.01760 -1.35420 D49 2.70480 0.00119 0.00000 -0.02056 -0.02070 2.68410 D50 0.02827 0.00016 0.00000 0.00289 0.00303 0.03130 D51 -2.05141 0.00282 0.00000 0.04574 0.04494 -2.00647 D52 0.24253 0.00201 0.00000 0.06892 0.06870 0.31122 D53 2.17622 0.00179 0.00000 0.05440 0.05399 2.23021 Item Value Threshold Converged? Maximum Force 0.041956 0.000450 NO RMS Force 0.008735 0.000300 NO Maximum Displacement 0.206543 0.001800 NO RMS Displacement 0.034795 0.001200 NO Predicted change in Energy=-1.700634D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479812 0.800942 -0.686075 2 6 0 -1.771583 0.346446 -0.715490 3 6 0 -2.270822 -0.519588 0.290883 4 6 0 -1.575987 -0.907053 1.408929 5 6 0 0.542826 -0.847933 1.510742 6 6 0 1.065438 -0.129460 0.467729 7 1 0 -1.025566 -0.200183 2.002112 8 1 0 -1.871884 -1.848338 1.892467 9 1 0 -3.240577 -1.001852 0.097626 10 1 0 -2.430040 0.607838 -1.553380 11 1 0 -0.121209 1.064966 0.295256 12 1 0 0.040272 1.113310 -1.594763 13 1 0 1.383984 -0.612257 -0.466973 14 1 0 0.473863 -1.945363 1.483677 15 1 0 0.649053 -0.435803 2.530150 16 1 0 1.597135 0.815039 0.686230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369710 0.000000 3 C 2.430219 1.418464 0.000000 4 C 2.916828 2.474404 1.372207 0.000000 5 C 2.930969 3.426243 3.084231 2.122081 0.000000 6 C 2.141193 3.110495 3.363644 2.909919 1.370110 7 H 2.920008 2.870663 2.140324 1.074474 1.766601 8 H 3.950371 3.410071 2.118915 1.098810 2.641468 9 H 3.389112 2.153372 1.100160 2.121170 4.041624 10 H 2.143104 1.097246 2.167428 3.435051 4.510659 11 H 1.077643 2.064368 2.670518 2.691747 2.361679 12 H 1.092600 2.154999 3.400466 3.964382 3.707181 13 H 2.349228 3.307337 3.733703 3.516723 2.162047 14 H 3.627604 3.889827 3.314949 2.299034 1.099928 15 H 3.626014 4.123782 3.680626 2.535747 1.104685 16 H 2.489402 3.678676 4.110793 3.681928 2.134680 6 7 8 9 10 6 C 0.000000 7 H 2.594538 0.000000 8 H 3.689483 1.855989 0.000000 9 H 4.409060 3.029194 2.410667 0.000000 10 H 4.104492 3.907296 4.268279 2.444155 0.000000 11 H 1.692493 2.309073 3.755435 3.747166 2.992844 12 H 2.617120 3.974768 4.958677 4.254652 2.521835 13 H 1.099197 3.474495 4.206606 4.675160 4.149179 14 H 2.163242 2.358541 2.383077 4.075343 4.916828 15 H 2.126218 1.771635 2.959226 4.622424 5.219695 16 H 1.105677 3.104960 4.536814 5.201058 4.612691 11 12 13 14 15 11 H 0.000000 12 H 1.897521 0.000000 13 H 2.379007 2.460701 0.000000 14 H 3.290674 4.361224 2.531902 0.000000 15 H 2.800065 4.448064 3.090956 1.845147 0.000000 16 H 1.779896 2.777718 1.847291 3.085041 2.421468 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 0.415197 -1.445334 0.162327 2 6 0 1.526099 -0.666931 -0.027650 3 6 0 1.434660 0.747735 -0.076646 4 6 0 0.288417 1.468688 0.145398 5 6 0 -1.647100 0.624756 -0.066217 6 6 0 -1.580678 -0.740475 -0.160726 7 1 0 -0.362092 1.250281 0.972219 8 1 0 0.225278 2.474050 -0.293515 9 1 0 2.322211 1.292817 -0.430893 10 1 0 2.504819 -1.133240 -0.196803 11 1 0 -0.285627 -1.055774 0.882329 12 1 0 0.373498 -2.481173 -0.182742 13 1 0 -1.535799 -1.253007 -1.132081 14 1 0 -1.718959 1.266176 -0.956868 15 1 0 -2.118050 1.060861 0.832864 16 1 0 -2.024855 -1.351630 0.646565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8181474 3.3519307 2.0809883 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.8825902753 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000189 0.000152 -0.001358 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.179976177179 A.U. after 14 cycles NFock= 13 Conv=0.97D-08 -V/T= 1.0084 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 -0.045260650 0.018650276 -0.022285875 2 6 0.009147240 -0.002564062 0.004994465 3 6 0.009359193 -0.002155069 0.004008556 4 6 -0.052774035 0.001987210 -0.010217350 5 6 0.056339227 -0.012791462 -0.010972245 6 6 0.039106912 -0.038939008 0.022299379 7 1 -0.009267721 0.019873546 0.013740187 8 1 0.001190795 0.000275878 0.003711271 9 1 0.000506025 -0.005185957 -0.005234118 10 1 0.000778549 -0.008501172 -0.006764398 11 1 -0.004079097 0.025911672 0.010270945 12 1 0.001017134 0.004487587 0.001264300 13 1 -0.003671630 -0.001131420 -0.001598847 14 1 -0.002666363 -0.000560109 -0.003230541 15 1 -0.000688198 -0.000308448 0.001500635 16 1 0.000962619 0.000950539 -0.001486365 ------------------------------------------------------------------- Cartesian Forces: Max 0.056339227 RMS 0.017516291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029459443 RMS 0.006387556 Search for a saddle point. Step number 8 out of a maximum of 100 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 --- -0.01928 0.01245 0.01594 0.01881 0.02053 Eigenvalues --- 0.02599 0.02746 0.02925 0.03980 0.04625 Eigenvalues --- 0.05122 0.05597 0.06018 0.06930 0.08244 Eigenvalues --- 0.08491 0.09578 0.10127 0.10476 0.11216 Eigenvalues --- 0.12549 0.12778 0.13521 0.15881 0.16015 Eigenvalues --- 0.16622 0.18245 0.20659 0.34821 0.37000 Eigenvalues --- 0.37000 0.37003 0.37178 0.37197 0.37230 Eigenvalues --- 0.37231 0.37673 0.42011 0.50922 0.52730 Eigenvalues --- 0.55895 0.580141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 A39 A37 A38 1 0.34171 0.32008 0.26336 0.24631 -0.21803 D23 D26 A16 A4 D4 1 -0.21554 -0.21539 -0.20981 -0.19835 0.19167 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00525 -0.05094 0.01443 -0.01928 2 R2 -0.12116 0.32008 0.00710 0.01245 3 R3 -0.00557 0.01330 0.00377 0.01594 4 R4 0.00124 -0.00678 -0.00443 0.01881 5 R5 -0.03708 0.06873 0.00479 0.02053 6 R6 0.00149 0.00058 0.04046 0.02599 7 R7 0.00481 -0.04616 -0.00092 0.02746 8 R8 0.00165 0.00327 0.00032 0.02925 9 R9 -0.14808 0.34171 -0.01168 0.03980 10 R10 0.02718 0.00871 0.00396 0.04625 11 R11 0.00158 -0.00491 -0.00074 0.05122 12 R12 0.02884 -0.05441 0.00120 0.05597 13 R13 0.22389 -0.13092 0.00460 0.06018 14 R14 0.00082 -0.00860 0.01293 0.06930 15 R15 0.00108 -0.00809 0.00004 0.08244 16 R16 0.22576 -0.12352 -0.00537 0.08491 17 R17 0.00078 -0.00761 0.01062 0.09578 18 R18 0.00114 -0.00946 0.03121 0.10127 19 A1 -0.03215 0.05144 -0.01506 0.10476 20 A2 0.02947 0.00741 0.01495 0.11216 21 A3 -0.02773 0.01507 0.00410 0.12549 22 A4 0.16399 -0.19835 0.00615 0.12778 23 A5 -0.00042 0.00612 -0.00366 0.13521 24 A6 -0.02824 0.00457 0.00012 0.15881 25 A7 0.01325 -0.00836 -0.00157 0.16015 26 A8 -0.00621 0.01337 -0.00212 0.16622 27 A9 -0.00710 -0.00537 0.00099 0.18245 28 A10 0.01494 -0.00939 0.00062 0.20659 29 A11 -0.00792 -0.00918 -0.00433 0.34821 30 A12 -0.00737 0.01864 0.00026 0.37000 31 A13 -0.02389 0.04373 0.00006 0.37000 32 A14 0.04128 0.00279 -0.00014 0.37003 33 A15 -0.03376 0.02517 0.00125 0.37178 34 A16 0.17431 -0.20981 0.00304 0.37197 35 A17 -0.01506 0.00852 0.00018 0.37230 36 A18 -0.04444 0.01598 0.00000 0.37231 37 A19 0.01227 -0.03208 0.00574 0.37673 38 A20 0.04740 -0.04226 -0.00399 0.42011 39 A21 0.05993 -0.03423 -0.00954 0.50922 40 A22 0.07142 -0.05827 0.00566 0.52730 41 A23 -0.00227 0.00529 0.01264 0.55895 42 A24 -0.04466 0.03524 0.01371 0.58014 43 A25 0.02465 -0.05387 0.000001000.00000 44 A26 -0.00973 0.03655 0.000001000.00000 45 A27 -0.00972 0.01243 0.000001000.00000 46 A28 0.01480 -0.02358 0.000001000.00000 47 A29 0.03967 -0.03680 0.000001000.00000 48 A30 0.06095 -0.04074 0.000001000.00000 49 A31 0.07648 -0.04275 0.000001000.00000 50 A32 -0.01404 0.00623 0.000001000.00000 51 A33 -0.02940 0.03178 0.000001000.00000 52 A34 0.04389 -0.07951 0.000001000.00000 53 A35 -0.03037 0.04807 0.000001000.00000 54 A36 -0.00895 0.00812 0.000001000.00000 55 A37 -0.28411 0.24631 0.000001000.00000 56 A38 0.14490 -0.21803 0.000001000.00000 57 A39 -0.19711 0.26336 0.000001000.00000 58 D1 -0.00429 -0.04446 0.000001000.00000 59 D2 -0.00266 -0.03644 0.000001000.00000 60 D3 -0.21168 0.18365 0.000001000.00000 61 D4 -0.21005 0.19167 0.000001000.00000 62 D5 -0.10095 0.07393 0.000001000.00000 63 D6 -0.09932 0.08195 0.000001000.00000 64 D7 0.01362 0.03040 0.000001000.00000 65 D8 0.01796 0.01717 0.000001000.00000 66 D9 0.00987 0.02406 0.000001000.00000 67 D10 0.17189 -0.10988 0.000001000.00000 68 D11 0.17623 -0.12311 0.000001000.00000 69 D12 0.16813 -0.11621 0.000001000.00000 70 D13 0.10315 -0.06950 0.000001000.00000 71 D14 0.10749 -0.08272 0.000001000.00000 72 D15 0.09939 -0.07583 0.000001000.00000 73 D16 -0.03778 0.03293 0.000001000.00000 74 D17 -0.14864 0.14466 0.000001000.00000 75 D18 0.00254 0.01218 0.000001000.00000 76 D19 0.00648 0.01017 0.000001000.00000 77 D20 0.00095 0.00487 0.000001000.00000 78 D21 0.00489 0.00286 0.000001000.00000 79 D22 -0.00703 0.02824 0.000001000.00000 80 D23 0.21943 -0.21554 0.000001000.00000 81 D24 0.09935 -0.08115 0.000001000.00000 82 D25 -0.01101 0.02839 0.000001000.00000 83 D26 0.21545 -0.21539 0.000001000.00000 84 D27 0.09536 -0.08100 0.000001000.00000 85 D28 0.01299 -0.03718 0.000001000.00000 86 D29 -0.00500 -0.02185 0.000001000.00000 87 D30 0.00093 -0.03028 0.000001000.00000 88 D31 -0.12929 0.07411 0.000001000.00000 89 D32 -0.14729 0.08944 0.000001000.00000 90 D33 -0.14136 0.08101 0.000001000.00000 91 D34 -0.08964 0.06570 0.000001000.00000 92 D35 -0.10764 0.08103 0.000001000.00000 93 D36 -0.10171 0.07260 0.000001000.00000 94 D37 -0.00940 -0.00035 0.000001000.00000 95 D38 -0.06343 0.06004 0.000001000.00000 96 D39 0.06198 -0.05056 0.000001000.00000 97 D40 0.00986 -0.01445 0.000001000.00000 98 D41 -0.11268 0.13139 0.000001000.00000 99 D42 0.01273 0.02079 0.000001000.00000 100 D43 0.05786 -0.07306 0.000001000.00000 101 D44 0.12637 -0.15851 0.000001000.00000 102 D45 0.00383 -0.01267 0.000001000.00000 103 D46 0.12924 -0.12327 0.000001000.00000 104 D47 -0.06786 0.04536 0.000001000.00000 105 D48 0.00065 -0.04010 0.000001000.00000 106 D49 -0.12189 0.10574 0.000001000.00000 107 D50 0.00352 -0.00486 0.000001000.00000 108 D51 0.12973 -0.06870 0.000001000.00000 109 D52 0.20371 -0.14988 0.000001000.00000 110 D53 0.17701 -0.11335 0.000001000.00000 RFO step: Lambda0=7.715001945D-03 Lambda=-4.18594362D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.444 Iteration 1 RMS(Cart)= 0.03507255 RMS(Int)= 0.00172955 Iteration 2 RMS(Cart)= 0.00145471 RMS(Int)= 0.00094679 Iteration 3 RMS(Cart)= 0.00000286 RMS(Int)= 0.00094679 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00094679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58838 -0.00676 0.00000 -0.00329 -0.00287 2.58550 R2 4.04627 0.02946 0.00000 0.01839 0.01646 4.06273 R3 2.03645 0.01731 0.00000 0.02549 0.02672 2.06317 R4 2.06472 0.00072 0.00000 0.00063 0.00063 2.06534 R5 2.68051 -0.00234 0.00000 -0.01487 -0.01490 2.66561 R6 2.07350 0.00267 0.00000 0.00530 0.00530 2.07880 R7 2.59310 -0.00755 0.00000 -0.00430 -0.00470 2.58839 R8 2.07900 0.00275 0.00000 0.00505 0.00505 2.08405 R9 4.01015 0.02883 0.00000 0.00682 0.00450 4.01465 R10 2.03046 0.01724 0.00000 0.02531 0.02649 2.05696 R11 2.07645 0.00108 0.00000 0.00079 0.00079 2.07724 R12 2.58913 -0.00402 0.00000 -0.00422 -0.00420 2.58493 R13 3.33839 0.02573 0.00000 0.16049 0.16176 3.50016 R14 2.07856 0.00081 0.00000 -0.00036 -0.00036 2.07820 R15 2.08755 0.00120 0.00000 -0.00083 -0.00083 2.08672 R16 3.19835 0.02651 0.00000 0.15865 0.16096 3.35931 R17 2.07718 0.00079 0.00000 -0.00005 -0.00005 2.07713 R18 2.08943 0.00098 0.00000 -0.00211 -0.00211 2.08731 A1 2.15077 -0.00505 0.00000 -0.04479 -0.04720 2.10357 A2 1.99839 0.00139 0.00000 0.02209 0.02634 2.02473 A3 2.12460 0.00171 0.00000 -0.00311 -0.00503 2.11957 A4 0.89645 0.00179 0.00000 0.07285 0.07351 0.96995 A5 1.80171 -0.00041 0.00000 -0.00457 -0.00396 1.79774 A6 2.12810 -0.00205 0.00000 -0.02001 -0.02215 2.10595 A7 2.11681 0.00480 0.00000 0.02129 0.02177 2.13857 A8 2.09821 -0.00126 0.00000 -0.01033 -0.01060 2.08762 A9 2.06692 -0.00360 0.00000 -0.01144 -0.01167 2.05525 A10 2.18004 0.00360 0.00000 0.01283 0.01235 2.19239 A11 2.04120 -0.00320 0.00000 -0.00858 -0.00832 2.03288 A12 2.05521 -0.00043 0.00000 -0.00473 -0.00449 2.05072 A13 2.13745 -0.00410 0.00000 -0.03876 -0.04038 2.09707 A14 2.12169 0.00080 0.00000 0.00931 0.01115 2.13283 A15 2.05339 0.00256 0.00000 0.00385 0.00272 2.05611 A16 0.98087 0.00093 0.00000 0.07703 0.07751 1.05839 A17 1.84588 -0.00188 0.00000 -0.01685 -0.01739 1.82849 A18 2.04718 -0.00142 0.00000 -0.01468 -0.01507 2.03212 A19 1.93792 -0.00099 0.00000 0.01151 0.01169 1.94961 A20 1.47909 -0.00107 0.00000 0.00348 0.00384 1.48292 A21 1.72205 0.00081 0.00000 -0.00174 -0.00230 1.71975 A22 1.93704 -0.00125 0.00000 0.01477 0.01477 1.95181 A23 2.12749 0.00078 0.00000 0.00417 0.00384 2.13133 A24 2.06029 -0.00052 0.00000 -0.01031 -0.01011 2.05018 A25 1.89337 -0.00026 0.00000 0.00402 0.00327 1.89665 A26 1.25761 0.00009 0.00000 -0.01479 -0.01391 1.24369 A27 1.98336 0.00046 0.00000 -0.00013 -0.00010 1.98326 A28 1.94207 -0.00145 0.00000 0.00166 0.00171 1.94378 A29 1.51254 -0.00077 0.00000 0.00609 0.00704 1.51958 A30 1.65323 0.00069 0.00000 0.00227 0.00148 1.65471 A31 1.75200 -0.00075 0.00000 0.01799 0.01898 1.77098 A32 2.12651 -0.00002 0.00000 0.00207 0.00153 2.12804 A33 2.07252 0.00073 0.00000 -0.00470 -0.00436 2.06815 A34 2.01142 -0.00009 0.00000 0.00946 0.00818 2.01960 A35 1.32271 -0.00048 0.00000 -0.02561 -0.02529 1.29742 A36 1.98656 0.00002 0.00000 -0.00193 -0.00190 1.98466 A37 2.65275 -0.00135 0.00000 -0.06800 -0.06815 2.58460 A38 4.58908 0.00129 0.00000 0.07396 0.07282 4.66189 A39 1.72461 -0.00273 0.00000 -0.08497 -0.08420 1.64040 D1 0.32173 0.00639 0.00000 0.07061 0.06993 0.39166 D2 -2.76543 0.00787 0.00000 0.08142 0.08038 -2.68505 D3 -0.70016 0.00423 0.00000 -0.02185 -0.02053 -0.72069 D4 2.49587 0.00571 0.00000 -0.01104 -0.01008 2.48578 D5 2.70615 0.00028 0.00000 -0.01486 -0.01394 2.69221 D6 -0.38101 0.00176 0.00000 -0.00406 -0.00350 -0.38451 D7 -0.40573 -0.00462 0.00000 -0.05721 -0.05589 -0.46163 D8 1.74071 -0.00525 0.00000 -0.05206 -0.05087 1.68984 D9 -2.55892 -0.00529 0.00000 -0.05366 -0.05234 -2.61126 D10 1.27628 0.00204 0.00000 0.04802 0.04755 1.32383 D11 -2.86046 0.00142 0.00000 0.05317 0.05257 -2.80789 D12 -0.87691 0.00138 0.00000 0.05157 0.05111 -0.82581 D13 -2.90366 -0.00064 0.00000 0.01128 0.01150 -2.89216 D14 -0.75721 -0.00126 0.00000 0.01643 0.01652 -0.74070 D15 1.22633 -0.00130 0.00000 0.01482 0.01505 1.24138 D16 1.98964 -0.00718 0.00000 -0.06213 -0.06047 1.92917 D17 -1.41726 -0.00259 0.00000 -0.06627 -0.06419 -1.48146 D18 0.08154 -0.00046 0.00000 -0.00718 -0.00717 0.07436 D19 -2.93242 -0.00015 0.00000 -0.00216 -0.00237 -2.93479 D20 -3.11354 -0.00185 0.00000 -0.01779 -0.01743 -3.13096 D21 0.15569 -0.00154 0.00000 -0.01277 -0.01263 0.14306 D22 -0.38378 -0.00580 0.00000 -0.06013 -0.05998 -0.44376 D23 0.79402 -0.00593 0.00000 0.02475 0.02390 0.81792 D24 -2.72549 -0.00046 0.00000 0.01702 0.01699 -2.70850 D25 2.62925 -0.00629 0.00000 -0.06543 -0.06507 2.56418 D26 -2.47614 -0.00642 0.00000 0.01945 0.01882 -2.45733 D27 0.28753 -0.00095 0.00000 0.01172 0.01190 0.29944 D28 0.22368 0.00411 0.00000 0.05321 0.05228 0.27596 D29 -1.90942 0.00383 0.00000 0.04578 0.04490 -1.86451 D30 2.39877 0.00353 0.00000 0.04542 0.04445 2.44322 D31 -1.67356 0.00066 0.00000 -0.01207 -0.01145 -1.68500 D32 2.47654 0.00038 0.00000 -0.01949 -0.01883 2.45771 D33 0.50154 0.00008 0.00000 -0.01986 -0.01928 0.48226 D34 2.64422 0.00120 0.00000 -0.00671 -0.00653 2.63769 D35 0.51112 0.00092 0.00000 -0.01413 -0.01390 0.49722 D36 -1.46388 0.00062 0.00000 -0.01450 -0.01436 -1.47824 D37 0.10977 -0.00015 0.00000 0.00135 0.00168 0.11145 D38 -1.63006 0.00186 0.00000 -0.00863 -0.00932 -1.63938 D39 2.00033 0.00014 0.00000 0.00266 0.00220 2.00253 D40 0.04621 0.00039 0.00000 0.00989 0.01009 0.05630 D41 -2.19867 0.00123 0.00000 -0.02165 -0.02089 -2.21955 D42 1.43172 -0.00049 0.00000 -0.01037 -0.00936 1.42236 D43 1.80465 -0.00181 0.00000 0.01546 0.01637 1.82102 D44 2.30971 -0.00063 0.00000 0.03703 0.03634 2.34605 D45 0.06483 0.00021 0.00000 0.00549 0.00537 0.07019 D46 -2.58797 -0.00152 0.00000 0.01677 0.01689 -2.57108 D47 -1.85926 -0.00014 0.00000 0.00171 0.00261 -1.85665 D48 -1.35420 0.00103 0.00000 0.02328 0.02258 -1.33162 D49 2.68410 0.00187 0.00000 -0.00827 -0.00839 2.67571 D50 0.03130 0.00015 0.00000 0.00302 0.00313 0.03444 D51 -2.00647 0.00225 0.00000 0.03698 0.03651 -1.96996 D52 0.31122 0.00156 0.00000 0.06077 0.06034 0.37156 D53 2.23021 0.00139 0.00000 0.04721 0.04691 2.27711 Item Value Threshold Converged? Maximum Force 0.029459 0.000450 NO RMS Force 0.006388 0.000300 NO Maximum Displacement 0.201839 0.001800 NO RMS Displacement 0.035708 0.001200 NO Predicted change in Energy=-1.367277D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.482576 0.840304 -0.675179 2 6 0 -1.752935 0.333247 -0.707188 3 6 0 -2.252159 -0.526016 0.293899 4 6 0 -1.589416 -0.889759 1.436085 5 6 0 0.534178 -0.865044 1.491487 6 6 0 1.059002 -0.146584 0.452504 7 1 0 -1.080458 -0.163813 2.067578 8 1 0 -1.871028 -1.839840 1.911841 9 1 0 -3.205408 -1.035228 0.074223 10 1 0 -2.401819 0.546686 -1.569459 11 1 0 -0.123864 1.171774 0.301265 12 1 0 0.035154 1.139312 -1.590084 13 1 0 1.363618 -0.624394 -0.489345 14 1 0 0.451173 -1.961230 1.461291 15 1 0 0.666825 -0.459048 2.509785 16 1 0 1.614801 0.780344 0.680415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.368190 0.000000 3 C 2.436671 1.410579 0.000000 4 C 2.945445 2.473075 1.369717 0.000000 5 C 2.938783 3.391306 3.051693 2.124460 0.000000 6 C 2.149903 3.079304 3.336602 2.921277 1.367886 7 H 2.981347 2.898037 2.156389 1.088495 1.852202 8 H 3.975380 3.405226 2.118757 1.099228 2.629056 9 H 3.390138 2.143130 1.102831 2.118314 4.002761 10 H 2.137625 1.100054 2.155270 3.428799 4.470173 11 H 1.091783 2.091406 2.722533 2.772288 2.449138 12 H 1.092933 2.150933 3.399193 3.989243 3.709791 13 H 2.363960 3.267635 3.700945 3.535266 2.160921 14 H 3.644858 3.850327 3.275767 2.304927 1.099739 15 H 3.626767 4.102668 3.665393 2.535541 1.104246 16 H 2.498043 3.669739 4.099921 3.691516 2.129058 6 7 8 9 10 6 C 0.000000 7 H 2.680681 0.000000 8 H 3.685357 1.859656 0.000000 9 H 4.372411 3.041092 2.409317 0.000000 10 H 4.067707 3.934316 4.254021 2.418656 0.000000 11 H 1.777671 2.412204 3.836191 3.797146 3.013208 12 H 2.621824 4.039953 4.977184 4.242616 2.508081 13 H 1.099169 3.567001 4.207842 4.621947 4.088593 14 H 2.163342 2.438070 2.368617 4.018957 4.859491 15 H 2.117509 1.826392 2.950393 4.610654 5.202721 16 H 1.104559 3.174913 4.531311 5.186346 4.609746 11 12 13 14 15 11 H 0.000000 12 H 1.898300 0.000000 13 H 2.462496 2.467206 0.000000 14 H 3.389992 4.370049 2.534693 0.000000 15 H 2.856980 4.445525 3.083446 1.844559 0.000000 16 H 1.822067 2.789141 1.845188 3.078966 2.404444 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 0.419707 -1.460243 0.196470 2 6 0 1.504856 -0.662619 -0.044757 3 6 0 1.416996 0.744504 -0.089658 4 6 0 0.294015 1.482446 0.175823 5 6 0 -1.632342 0.624817 -0.082930 6 6 0 -1.570674 -0.738438 -0.176978 7 1 0 -0.329134 1.296793 1.048772 8 1 0 0.218635 2.481890 -0.275545 9 1 0 2.295811 1.279570 -0.486679 10 1 0 2.477707 -1.122729 -0.272742 11 1 0 -0.266605 -1.113361 0.971479 12 1 0 0.378873 -2.491448 -0.163324 13 1 0 -1.514215 -1.252235 -1.147028 14 1 0 -1.693795 1.269983 -0.971417 15 1 0 -2.123136 1.052116 0.809200 16 1 0 -2.039487 -1.343370 0.619466 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7339401 3.3931214 2.0940690 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.7322193115 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000206 -0.000166 0.000235 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.166207080336 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 1.0078 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 -0.029710602 0.017283800 -0.007263263 2 6 0.005331934 -0.000617093 0.001913488 3 6 0.004401248 -0.002389608 0.002245688 4 6 -0.034695486 0.006226109 -0.000059698 5 6 0.044555339 -0.013190735 -0.008117700 6 6 0.032166939 -0.032411400 0.013162046 7 1 -0.010980619 0.012621770 0.007112247 8 1 0.000366576 0.000648161 0.003589031 9 1 0.001442964 -0.004772852 -0.004397368 10 1 0.001895392 -0.008135236 -0.005841540 11 1 -0.005785397 0.020006249 0.002129653 12 1 0.000614862 0.004717888 0.000886609 13 1 -0.003961220 -0.000889422 -0.001616810 14 1 -0.002840161 -0.000457261 -0.003347671 15 1 -0.002538896 -0.000412945 0.001601714 16 1 -0.000262875 0.001772576 -0.001996425 ------------------------------------------------------------------- Cartesian Forces: Max 0.044555339 RMS 0.012935338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022272633 RMS 0.004757051 Search for a saddle point. Step number 9 out of a maximum of 100 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 --- -0.01727 0.01294 0.01597 0.01904 0.02060 Eigenvalues --- 0.02440 0.02936 0.03190 0.04108 0.04678 Eigenvalues --- 0.05058 0.05601 0.06011 0.06986 0.08298 Eigenvalues --- 0.08566 0.09572 0.09950 0.10536 0.10970 Eigenvalues --- 0.12131 0.12526 0.13036 0.15856 0.16010 Eigenvalues --- 0.16371 0.18015 0.20561 0.34759 0.37000 Eigenvalues --- 0.37000 0.37003 0.37178 0.37197 0.37230 Eigenvalues --- 0.37231 0.37664 0.42038 0.51108 0.53137 Eigenvalues --- 0.56311 0.584351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 A39 A37 A16 1 0.33722 0.32254 0.26428 0.24388 -0.21898 D26 D23 A38 A4 D4 1 -0.21496 -0.21489 -0.21264 -0.21208 0.19217 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00707 -0.05414 0.00834 -0.01727 2 R2 -0.13472 0.32254 0.00784 0.01294 3 R3 -0.00353 0.01851 0.00410 0.01597 4 R4 0.00057 -0.00870 -0.00674 0.01904 5 R5 -0.03595 0.06273 0.00698 0.02060 6 R6 0.00075 -0.00037 0.03560 0.02440 7 R7 0.00287 -0.05104 -0.00058 0.02936 8 R8 0.00082 0.00272 0.00278 0.03190 9 R9 -0.16321 0.33722 -0.00734 0.04108 10 R10 0.02730 0.01376 0.00125 0.04678 11 R11 0.00073 -0.00616 -0.00045 0.05058 12 R12 0.02861 -0.06106 0.00083 0.05601 13 R13 0.21836 -0.16030 0.00421 0.06011 14 R14 -0.00002 -0.01004 0.00907 0.06986 15 R15 0.00009 -0.00966 0.00005 0.08298 16 R16 0.22625 -0.15969 -0.00460 0.08566 17 R17 -0.00004 -0.00868 0.01198 0.09572 18 R18 0.00010 -0.01137 0.01622 0.09950 19 A1 -0.03593 0.06040 -0.01131 0.10536 20 A2 0.04119 0.00083 0.01165 0.10970 21 A3 -0.03417 0.01938 0.00117 0.12131 22 A4 0.16624 -0.21208 0.00488 0.12526 23 A5 0.00301 0.00525 -0.00260 0.13036 24 A6 -0.03482 0.00918 0.00040 0.15856 25 A7 0.01734 -0.01256 -0.00093 0.16010 26 A8 -0.00851 0.01647 -0.00158 0.16371 27 A9 -0.00883 -0.00430 0.00044 0.18015 28 A10 0.01388 -0.01050 0.00041 0.20561 29 A11 -0.00725 -0.00925 -0.00136 0.34759 30 A12 -0.00677 0.01979 0.00012 0.37000 31 A13 -0.02511 0.05498 0.00006 0.37000 32 A14 0.04277 0.00040 -0.00016 0.37003 33 A15 -0.03641 0.02836 0.00074 0.37178 34 A16 0.17402 -0.21898 0.00177 0.37197 35 A17 -0.01727 0.00732 0.00010 0.37230 36 A18 -0.04392 0.01620 -0.00009 0.37231 37 A19 0.01557 -0.03627 0.00380 0.37664 38 A20 0.04985 -0.04756 -0.00125 0.42038 39 A21 0.05541 -0.02140 -0.00358 0.51108 40 A22 0.07205 -0.05911 0.00152 0.53137 41 A23 -0.00527 0.00671 0.00174 0.56311 42 A24 -0.04468 0.03285 0.00697 0.58435 43 A25 0.02119 -0.04788 0.000001000.00000 44 A26 -0.00525 0.03472 0.000001000.00000 45 A27 -0.00895 0.01360 0.000001000.00000 46 A28 0.01671 -0.02463 0.000001000.00000 47 A29 0.04432 -0.04451 0.000001000.00000 48 A30 0.05705 -0.03035 0.000001000.00000 49 A31 0.08330 -0.04523 0.000001000.00000 50 A32 -0.01672 0.00631 0.000001000.00000 51 A33 -0.02957 0.03199 0.000001000.00000 52 A34 0.03618 -0.07180 0.000001000.00000 53 A35 -0.02892 0.04684 0.000001000.00000 54 A36 -0.00851 0.00818 0.000001000.00000 55 A37 -0.27971 0.24388 0.000001000.00000 56 A38 0.13487 -0.21264 0.000001000.00000 57 A39 -0.19261 0.26428 0.000001000.00000 58 D1 -0.00993 -0.05145 0.000001000.00000 59 D2 -0.00951 -0.04419 0.000001000.00000 60 D3 -0.21553 0.18490 0.000001000.00000 61 D4 -0.21511 0.19217 0.000001000.00000 62 D5 -0.09872 0.06523 0.000001000.00000 63 D6 -0.09830 0.07250 0.000001000.00000 64 D7 0.02004 0.03514 0.000001000.00000 65 D8 0.02431 0.01787 0.000001000.00000 66 D9 0.01774 0.02357 0.000001000.00000 67 D10 0.16944 -0.09470 0.000001000.00000 68 D11 0.17370 -0.11196 0.000001000.00000 69 D12 0.16714 -0.10626 0.000001000.00000 70 D13 0.10704 -0.06393 0.000001000.00000 71 D14 0.11131 -0.08119 0.000001000.00000 72 D15 0.10474 -0.07549 0.000001000.00000 73 D16 -0.02326 0.01844 0.000001000.00000 74 D17 -0.13911 0.13882 0.000001000.00000 75 D18 0.00128 0.01356 0.000001000.00000 76 D19 0.00326 0.01165 0.000001000.00000 77 D20 0.00086 0.00717 0.000001000.00000 78 D21 0.00284 0.00525 0.000001000.00000 79 D22 -0.00057 0.03262 0.000001000.00000 80 D23 0.22258 -0.21489 0.000001000.00000 81 D24 0.10069 -0.07758 0.000001000.00000 82 D25 -0.00258 0.03255 0.000001000.00000 83 D26 0.22056 -0.21496 0.000001000.00000 84 D27 0.09868 -0.07766 0.000001000.00000 85 D28 0.00828 -0.04142 0.000001000.00000 86 D29 -0.00908 -0.02346 0.000001000.00000 87 D30 -0.00454 -0.03193 0.000001000.00000 88 D31 -0.12196 0.06529 0.000001000.00000 89 D32 -0.13933 0.08324 0.000001000.00000 90 D33 -0.13478 0.07478 0.000001000.00000 91 D34 -0.08953 0.06215 0.000001000.00000 92 D35 -0.10689 0.08010 0.000001000.00000 93 D36 -0.10235 0.07163 0.000001000.00000 94 D37 -0.00935 -0.00106 0.000001000.00000 95 D38 -0.06950 0.07024 0.000001000.00000 96 D39 0.05804 -0.03833 0.000001000.00000 97 D40 0.00946 -0.01473 0.000001000.00000 98 D41 -0.11122 0.12719 0.000001000.00000 99 D42 0.01632 0.01861 0.000001000.00000 100 D43 0.06252 -0.08356 0.000001000.00000 101 D44 0.12305 -0.15417 0.000001000.00000 102 D45 0.00237 -0.01226 0.000001000.00000 103 D46 0.12991 -0.12084 0.000001000.00000 104 D47 -0.06378 0.03194 0.000001000.00000 105 D48 -0.00325 -0.03867 0.000001000.00000 106 D49 -0.12393 0.10324 0.000001000.00000 107 D50 0.00361 -0.00533 0.000001000.00000 108 D51 0.12584 -0.05550 0.000001000.00000 109 D52 0.20292 -0.14021 0.000001000.00000 110 D53 0.17680 -0.10247 0.000001000.00000 RFO step: Lambda0=3.372950245D-03 Lambda=-3.29665745D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.471 Iteration 1 RMS(Cart)= 0.03659285 RMS(Int)= 0.00147710 Iteration 2 RMS(Cart)= 0.00142773 RMS(Int)= 0.00083330 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00083330 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083330 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58550 -0.00318 0.00000 -0.00259 -0.00221 2.58329 R2 4.06273 0.02021 0.00000 0.02750 0.02601 4.08874 R3 2.06317 0.00736 0.00000 0.01624 0.01705 2.08022 R4 2.06534 0.00084 0.00000 0.00138 0.00138 2.06672 R5 2.66561 0.00012 0.00000 -0.00310 -0.00303 2.66258 R6 2.07880 0.00188 0.00000 0.00519 0.00519 2.08399 R7 2.58839 -0.00301 0.00000 -0.00074 -0.00100 2.58739 R8 2.08405 0.00183 0.00000 0.00471 0.00471 2.08876 R9 4.01465 0.02049 0.00000 0.02190 0.02026 4.03491 R10 2.05696 0.00754 0.00000 0.01625 0.01694 2.07390 R11 2.07724 0.00090 0.00000 0.00091 0.00091 2.07815 R12 2.58493 -0.00012 0.00000 -0.00127 -0.00137 2.58356 R13 3.50016 0.02125 0.00000 0.16617 0.16697 3.66713 R14 2.07820 0.00076 0.00000 -0.00031 -0.00031 2.07789 R15 2.08672 0.00102 0.00000 -0.00083 -0.00083 2.08590 R16 3.35931 0.02227 0.00000 0.16923 0.17104 3.53035 R17 2.07713 0.00067 0.00000 -0.00024 -0.00024 2.07689 R18 2.08731 0.00094 0.00000 -0.00190 -0.00190 2.08542 A1 2.10357 -0.00458 0.00000 -0.04799 -0.05033 2.05324 A2 2.02473 0.00153 0.00000 0.02886 0.03251 2.05724 A3 2.11957 0.00111 0.00000 -0.00591 -0.00756 2.11201 A4 0.96995 0.00260 0.00000 0.07126 0.07206 1.04201 A5 1.79774 -0.00049 0.00000 -0.00412 -0.00369 1.79405 A6 2.10595 -0.00183 0.00000 -0.02325 -0.02506 2.08089 A7 2.13857 0.00377 0.00000 0.02105 0.02111 2.15968 A8 2.08762 -0.00126 0.00000 -0.01121 -0.01129 2.07633 A9 2.05525 -0.00258 0.00000 -0.01058 -0.01061 2.04464 A10 2.19239 0.00259 0.00000 0.01049 0.00980 2.20219 A11 2.03288 -0.00222 0.00000 -0.00747 -0.00712 2.02576 A12 2.05072 -0.00040 0.00000 -0.00358 -0.00322 2.04750 A13 2.09707 -0.00438 0.00000 -0.04417 -0.04575 2.05132 A14 2.13283 0.00063 0.00000 0.01091 0.01261 2.14544 A15 2.05611 0.00192 0.00000 0.00357 0.00250 2.05861 A16 1.05839 0.00168 0.00000 0.07146 0.07206 1.13045 A17 1.82849 -0.00120 0.00000 -0.01535 -0.01584 1.81265 A18 2.03212 -0.00096 0.00000 -0.01354 -0.01388 2.01824 A19 1.94961 -0.00019 0.00000 0.01158 0.01140 1.96102 A20 1.48292 -0.00066 0.00000 0.00039 0.00077 1.48369 A21 1.71975 -0.00100 0.00000 -0.01471 -0.01508 1.70467 A22 1.95181 -0.00055 0.00000 0.01008 0.00986 1.96167 A23 2.13133 0.00051 0.00000 0.00498 0.00467 2.13601 A24 2.05018 0.00013 0.00000 -0.00431 -0.00394 2.04624 A25 1.89665 -0.00103 0.00000 -0.00213 -0.00244 1.89421 A26 1.24369 -0.00010 0.00000 -0.01685 -0.01615 1.22754 A27 1.98326 0.00031 0.00000 0.00053 0.00051 1.98377 A28 1.94378 -0.00106 0.00000 0.00041 0.00043 1.94421 A29 1.51958 -0.00017 0.00000 0.00469 0.00546 1.52504 A30 1.65471 -0.00073 0.00000 -0.00902 -0.00976 1.64495 A31 1.77098 -0.00004 0.00000 0.01541 0.01590 1.78688 A32 2.12804 0.00008 0.00000 0.00514 0.00467 2.13271 A33 2.06815 0.00083 0.00000 -0.00236 -0.00195 2.06620 A34 2.01960 -0.00106 0.00000 0.00015 -0.00066 2.01894 A35 1.29742 -0.00060 0.00000 -0.02714 -0.02671 1.27071 A36 1.98466 0.00001 0.00000 -0.00099 -0.00100 1.98366 A37 2.58460 0.00004 0.00000 -0.04866 -0.04871 2.53589 A38 4.66189 0.00084 0.00000 0.06432 0.06396 4.72585 A39 1.64040 -0.00185 0.00000 -0.07498 -0.07457 1.56583 D1 0.39166 0.00633 0.00000 0.07689 0.07618 0.46785 D2 -2.68505 0.00767 0.00000 0.09105 0.08998 -2.59508 D3 -0.72069 0.00376 0.00000 -0.00765 -0.00621 -0.72690 D4 2.48578 0.00510 0.00000 0.00650 0.00758 2.49336 D5 2.69221 0.00078 0.00000 -0.00303 -0.00204 2.69017 D6 -0.38451 0.00212 0.00000 0.01113 0.01176 -0.37275 D7 -0.46163 -0.00453 0.00000 -0.06186 -0.06046 -0.52208 D8 1.68984 -0.00472 0.00000 -0.05413 -0.05288 1.63696 D9 -2.61126 -0.00471 0.00000 -0.05463 -0.05335 -2.66461 D10 1.32383 0.00126 0.00000 0.03535 0.03502 1.35885 D11 -2.80789 0.00107 0.00000 0.04308 0.04260 -2.76529 D12 -0.82581 0.00108 0.00000 0.04258 0.04214 -0.78367 D13 -2.89216 -0.00093 0.00000 0.00200 0.00229 -2.88987 D14 -0.74070 -0.00112 0.00000 0.00973 0.00987 -0.73083 D15 1.24138 -0.00111 0.00000 0.00924 0.00940 1.25079 D16 1.92917 -0.00583 0.00000 -0.05656 -0.05488 1.87429 D17 -1.48146 -0.00239 0.00000 -0.05834 -0.05627 -1.53773 D18 0.07436 -0.00045 0.00000 -0.00677 -0.00668 0.06769 D19 -2.93479 -0.00012 0.00000 -0.00125 -0.00140 -2.93619 D20 -3.13096 -0.00172 0.00000 -0.02073 -0.02029 3.13193 D21 0.14306 -0.00139 0.00000 -0.01521 -0.01501 0.12806 D22 -0.44376 -0.00554 0.00000 -0.06661 -0.06641 -0.51017 D23 0.81792 -0.00527 0.00000 0.00620 0.00537 0.82328 D24 -2.70850 -0.00074 0.00000 0.00601 0.00595 -2.70256 D25 2.56418 -0.00600 0.00000 -0.07244 -0.07200 2.49218 D26 -2.45733 -0.00572 0.00000 0.00038 -0.00022 -2.45755 D27 0.29944 -0.00120 0.00000 0.00018 0.00036 0.29980 D28 0.27596 0.00400 0.00000 0.05708 0.05602 0.33198 D29 -1.86451 0.00375 0.00000 0.04976 0.04881 -1.81570 D30 2.44322 0.00348 0.00000 0.04870 0.04769 2.49090 D31 -1.68500 0.00095 0.00000 -0.00084 -0.00049 -1.68549 D32 2.45771 0.00070 0.00000 -0.00816 -0.00770 2.45001 D33 0.48226 0.00043 0.00000 -0.00922 -0.00882 0.47344 D34 2.63769 0.00137 0.00000 0.00318 0.00332 2.64101 D35 0.49722 0.00112 0.00000 -0.00414 -0.00389 0.49333 D36 -1.47824 0.00085 0.00000 -0.00519 -0.00502 -1.48325 D37 0.11145 -0.00001 0.00000 0.00209 0.00241 0.11386 D38 -1.63938 0.00091 0.00000 -0.00685 -0.00733 -1.64671 D39 2.00253 -0.00120 0.00000 -0.01059 -0.01093 1.99160 D40 0.05630 0.00046 0.00000 0.00974 0.00985 0.06615 D41 -2.21955 0.00194 0.00000 -0.00984 -0.00914 -2.22869 D42 1.42236 -0.00017 0.00000 -0.01359 -0.01274 1.40961 D43 1.82102 -0.00074 0.00000 0.01301 0.01368 1.83470 D44 2.34605 -0.00129 0.00000 0.02365 0.02293 2.36897 D45 0.07019 0.00018 0.00000 0.00407 0.00394 0.07413 D46 -2.57108 -0.00192 0.00000 0.00033 0.00033 -2.57075 D47 -1.85665 0.00134 0.00000 0.01556 0.01630 -1.84035 D48 -1.33162 0.00078 0.00000 0.02620 0.02555 -1.30607 D49 2.67571 0.00226 0.00000 0.00662 0.00656 2.68227 D50 0.03444 0.00016 0.00000 0.00288 0.00296 0.03739 D51 -1.96996 0.00172 0.00000 0.02816 0.02805 -1.94190 D52 0.37156 0.00100 0.00000 0.04854 0.04796 0.41952 D53 2.27711 0.00090 0.00000 0.03622 0.03605 2.31316 Item Value Threshold Converged? Maximum Force 0.022273 0.000450 NO RMS Force 0.004757 0.000300 NO Maximum Displacement 0.192476 0.001800 NO RMS Displacement 0.037235 0.001200 NO Predicted change in Energy=-1.248804D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.485913 0.884032 -0.660737 2 6 0 -1.731430 0.321945 -0.699326 3 6 0 -2.234579 -0.535024 0.299506 4 6 0 -1.605761 -0.870348 1.468618 5 6 0 0.529368 -0.885171 1.471839 6 6 0 1.055993 -0.166505 0.434867 7 1 0 -1.133800 -0.129039 2.125988 8 1 0 -1.876492 -1.824183 1.944287 9 1 0 -3.166026 -1.075932 0.051373 10 1 0 -2.362185 0.481902 -1.589679 11 1 0 -0.126813 1.273628 0.304161 12 1 0 0.028115 1.178399 -1.580095 13 1 0 1.342159 -0.635604 -0.516948 14 1 0 0.426162 -1.979352 1.437559 15 1 0 0.677939 -0.485909 2.490128 16 1 0 1.628351 0.747871 0.667577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367021 0.000000 3 C 2.448187 1.408978 0.000000 4 C 2.977594 2.477365 1.369189 0.000000 5 C 2.951060 3.358913 3.022643 2.135182 0.000000 6 C 2.163666 3.048722 3.313908 2.940913 1.367160 7 H 3.035113 2.922832 2.170846 1.097461 1.940559 8 H 4.006781 3.408166 2.120251 1.099708 2.625473 9 H 3.395816 2.139083 1.105326 2.117847 3.963590 10 H 2.131909 1.102799 2.149288 3.428401 4.427511 11 H 1.100803 2.118368 2.777394 2.853047 2.540563 12 H 1.093661 2.145989 3.404189 4.020145 3.718048 13 H 2.381558 3.224456 3.670119 3.561996 2.162913 14 H 3.665201 3.810177 3.234315 2.315074 1.099572 15 H 3.627567 4.078027 3.644722 2.531119 1.103809 16 H 2.500614 3.652118 4.086994 3.704022 2.126365 6 7 8 9 10 6 C 0.000000 7 H 2.767035 0.000000 8 H 3.691302 1.859602 0.000000 9 H 4.335846 3.054599 2.409544 0.000000 10 H 4.025314 3.960853 4.247687 2.401262 0.000000 11 H 1.868180 2.510090 3.917630 3.849825 3.034855 12 H 2.631610 4.098108 5.006426 4.236300 2.489726 13 H 1.099044 3.656787 4.222572 4.565152 4.015188 14 H 2.165293 2.516162 2.362851 3.954933 4.795500 15 H 2.114010 1.882114 2.934968 4.590394 5.179173 16 H 1.103555 3.244289 4.530935 5.166432 4.592420 11 12 13 14 15 11 H 0.000000 12 H 1.893011 0.000000 13 H 2.545048 2.479436 0.000000 14 H 3.488876 4.385895 2.542599 0.000000 15 H 2.919255 4.445099 3.083197 1.844360 0.000000 16 H 1.867911 2.792515 1.843640 3.078291 2.397329 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 0.422456 -1.476286 0.234883 2 6 0 1.480801 -0.664309 -0.064020 3 6 0 1.401040 0.741784 -0.105933 4 6 0 0.304995 1.498890 0.210537 5 6 0 -1.619446 0.627758 -0.100365 6 6 0 -1.564284 -0.735005 -0.195021 7 1 0 -0.288362 1.338615 1.119745 8 1 0 0.219037 2.496570 -0.244001 9 1 0 2.266431 1.264255 -0.553000 10 1 0 2.438869 -1.123050 -0.360381 11 1 0 -0.245526 -1.170264 1.054589 12 1 0 0.381234 -2.505961 -0.131403 13 1 0 -1.493349 -1.252437 -1.162042 14 1 0 -1.664732 1.278246 -0.985732 15 1 0 -2.118748 1.052752 0.787594 16 1 0 -2.048221 -1.335718 0.594144 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6288383 3.4294569 2.1033587 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.5108568591 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000197 -0.000643 0.001220 Ang= -0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.153578878826 A.U. after 14 cycles NFock= 13 Conv=0.92D-08 -V/T= 1.0072 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 -0.019972979 0.015498749 0.002145440 2 6 0.002509805 -0.000205721 0.001584854 3 6 0.003033424 -0.001506860 0.001411138 4 6 -0.024195217 0.009287273 0.003759100 5 6 0.036965758 -0.011585014 -0.007124495 6 6 0.026188388 -0.027901197 0.009009239 7 1 -0.010367917 0.007583150 0.001809327 8 1 -0.000439362 0.000990878 0.003267676 9 1 0.002599884 -0.004070391 -0.003677767 10 1 0.002730691 -0.007759587 -0.004425005 11 1 -0.006980072 0.013900658 -0.002559092 12 1 0.000200420 0.004720719 0.000469897 13 1 -0.004360834 -0.000791714 -0.001378669 14 1 -0.003083663 -0.000115683 -0.003585800 15 1 -0.003613381 -0.000366463 0.001480866 16 1 -0.001214945 0.002321205 -0.002186710 ------------------------------------------------------------------- Cartesian Forces: Max 0.036965758 RMS 0.010302692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018225799 RMS 0.003756563 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01151 0.01307 0.01587 0.01832 0.01997 Eigenvalues --- 0.02131 0.03141 0.03459 0.04169 0.04799 Eigenvalues --- 0.04988 0.05620 0.06000 0.07030 0.08315 Eigenvalues --- 0.08610 0.09451 0.09870 0.10497 0.10723 Eigenvalues --- 0.11675 0.12305 0.12631 0.15813 0.16000 Eigenvalues --- 0.16205 0.17793 0.20437 0.34668 0.37000 Eigenvalues --- 0.37000 0.37003 0.37178 0.37199 0.37230 Eigenvalues --- 0.37231 0.37651 0.42046 0.51122 0.53609 Eigenvalues --- 0.56661 0.588801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 A39 A37 D26 1 0.34244 0.33551 0.25645 0.24207 -0.22726 D23 A16 A4 D4 A38 1 -0.22604 -0.21994 -0.21628 0.20557 -0.20173 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.00878 -0.05598 0.00799 -0.01151 2 R2 -0.14448 0.33551 0.01282 0.01307 3 R3 -0.00184 0.02663 -0.00839 0.01587 4 R4 0.00012 -0.01065 0.02313 0.01832 5 R5 -0.03502 0.07116 0.01349 0.01997 6 R6 0.00016 0.00092 0.01296 0.02131 7 R7 0.00128 -0.04957 -0.00059 0.03141 8 R8 0.00017 0.00471 0.00181 0.03459 9 R9 -0.17418 0.34244 -0.00373 0.04169 10 R10 0.02678 0.02109 0.00006 0.04799 11 R11 0.00015 -0.00714 -0.00034 0.04988 12 R12 0.02852 -0.06259 0.00030 0.05620 13 R13 0.21210 -0.15774 0.00347 0.06000 14 R14 -0.00058 -0.01129 0.00561 0.07030 15 R15 -0.00056 -0.01138 0.00005 0.08315 16 R16 0.22431 -0.16092 -0.00374 0.08610 17 R17 -0.00059 -0.00961 0.00969 0.09451 18 R18 -0.00056 -0.01383 -0.00588 0.09870 19 A1 -0.03919 0.05907 -0.00851 0.10497 20 A2 0.05163 0.00436 0.00735 0.10723 21 A3 -0.03966 0.02249 0.00160 0.11675 22 A4 0.16763 -0.21628 0.00335 0.12305 23 A5 0.00576 0.00432 0.00112 0.12631 24 A6 -0.04057 0.00562 0.00057 0.15813 25 A7 0.02146 -0.01178 -0.00062 0.16000 26 A8 -0.01076 0.01486 -0.00103 0.16205 27 A9 -0.01060 -0.00398 0.00022 0.17793 28 A10 0.01363 -0.01150 0.00024 0.20437 29 A11 -0.00701 -0.00932 -0.00252 0.34668 30 A12 -0.00659 0.02073 0.00000 0.37000 31 A13 -0.02621 0.05511 0.00003 0.37000 32 A14 0.04538 -0.00135 -0.00025 0.37003 33 A15 -0.03906 0.03610 0.00003 0.37178 34 A16 0.17400 -0.21994 0.00058 0.37199 35 A17 -0.01944 0.00417 0.00006 0.37230 36 A18 -0.04390 0.01244 -0.00021 0.37231 37 A19 0.01798 -0.03602 0.00320 0.37651 38 A20 0.05193 -0.05675 -0.00103 0.42046 39 A21 0.05162 -0.01811 -0.00121 0.51122 40 A22 0.07220 -0.05890 -0.00058 0.53609 41 A23 -0.00756 0.00915 0.00114 0.56661 42 A24 -0.04397 0.03239 -0.00059 0.58880 43 A25 0.01902 -0.04686 0.000001000.00000 44 A26 -0.00141 0.02717 0.000001000.00000 45 A27 -0.00760 0.01441 0.000001000.00000 46 A28 0.01900 -0.02518 0.000001000.00000 47 A29 0.04801 -0.05431 0.000001000.00000 48 A30 0.05302 -0.02598 0.000001000.00000 49 A31 0.08826 -0.04210 0.000001000.00000 50 A32 -0.01868 0.00943 0.000001000.00000 51 A33 -0.02901 0.03236 0.000001000.00000 52 A34 0.02953 -0.07063 0.000001000.00000 53 A35 -0.02642 0.03621 0.000001000.00000 54 A36 -0.00763 0.00710 0.000001000.00000 55 A37 -0.27581 0.24207 0.000001000.00000 56 A38 0.12775 -0.20173 0.000001000.00000 57 A39 -0.18744 0.25645 0.000001000.00000 58 D1 -0.01550 -0.04185 0.000001000.00000 59 D2 -0.01639 -0.02789 0.000001000.00000 60 D3 -0.21832 0.19160 0.000001000.00000 61 D4 -0.21921 0.20557 0.000001000.00000 62 D5 -0.09578 0.05848 0.000001000.00000 63 D6 -0.09668 0.07245 0.000001000.00000 64 D7 0.02587 0.02566 0.000001000.00000 65 D8 0.03050 0.00686 0.000001000.00000 66 D9 0.02485 0.01112 0.000001000.00000 67 D10 0.16680 -0.07381 0.000001000.00000 68 D11 0.17144 -0.09262 0.000001000.00000 69 D12 0.16579 -0.08836 0.000001000.00000 70 D13 0.11026 -0.06135 0.000001000.00000 71 D14 0.11490 -0.08015 0.000001000.00000 72 D15 0.10925 -0.07589 0.000001000.00000 73 D16 -0.00851 -0.01038 0.000001000.00000 74 D17 -0.12900 0.12305 0.000001000.00000 75 D18 0.00072 0.01542 0.000001000.00000 76 D19 0.00114 0.01451 0.000001000.00000 77 D20 0.00156 0.00249 0.000001000.00000 78 D21 0.00198 0.00158 0.000001000.00000 79 D22 0.00489 0.01972 0.000001000.00000 80 D23 0.22553 -0.22604 0.000001000.00000 81 D24 0.10131 -0.08003 0.000001000.00000 82 D25 0.00446 0.01850 0.000001000.00000 83 D26 0.22510 -0.22726 0.000001000.00000 84 D27 0.10088 -0.08125 0.000001000.00000 85 D28 0.00377 -0.03079 0.000001000.00000 86 D29 -0.01344 -0.01028 0.000001000.00000 87 D30 -0.00951 -0.01931 0.000001000.00000 88 D31 -0.11734 0.06330 0.000001000.00000 89 D32 -0.13454 0.08380 0.000001000.00000 90 D33 -0.13061 0.07478 0.000001000.00000 91 D34 -0.08966 0.06767 0.000001000.00000 92 D35 -0.10686 0.08818 0.000001000.00000 93 D36 -0.10293 0.07915 0.000001000.00000 94 D37 -0.00888 -0.00182 0.000001000.00000 95 D38 -0.07477 0.08143 0.000001000.00000 96 D39 0.05507 -0.03356 0.000001000.00000 97 D40 0.00858 -0.01254 0.000001000.00000 98 D41 -0.10984 0.12580 0.000001000.00000 99 D42 0.02000 0.01081 0.000001000.00000 100 D43 0.06690 -0.09570 0.000001000.00000 101 D44 0.11943 -0.15079 0.000001000.00000 102 D45 0.00101 -0.01244 0.000001000.00000 103 D46 0.13085 -0.12744 0.000001000.00000 104 D47 -0.06030 0.02658 0.000001000.00000 105 D48 -0.00776 -0.02851 0.000001000.00000 106 D49 -0.12619 0.10984 0.000001000.00000 107 D50 0.00365 -0.00515 0.000001000.00000 108 D51 0.12289 -0.03921 0.000001000.00000 109 D52 0.20082 -0.12080 0.000001000.00000 110 D53 0.17672 -0.08654 0.000001000.00000 RFO step: Lambda0=4.088893321D-03 Lambda=-2.75808262D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.03643284 RMS(Int)= 0.00128556 Iteration 2 RMS(Cart)= 0.00128077 RMS(Int)= 0.00077132 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00077131 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58329 -0.00232 0.00000 0.00132 0.00168 2.58497 R2 4.08874 0.01400 0.00000 -0.00592 -0.00694 4.08179 R3 2.08022 0.00066 0.00000 0.00314 0.00409 2.08430 R4 2.06672 0.00097 0.00000 0.00319 0.00319 2.06991 R5 2.66258 -0.00169 0.00000 -0.01353 -0.01344 2.64914 R6 2.08399 0.00089 0.00000 0.00282 0.00282 2.08680 R7 2.58739 -0.00307 0.00000 -0.00045 -0.00068 2.58672 R8 2.08876 0.00063 0.00000 0.00142 0.00142 2.09018 R9 4.03491 0.01507 0.00000 -0.00614 -0.00733 4.02758 R10 2.07390 0.00130 0.00000 0.00450 0.00528 2.07918 R11 2.07815 0.00066 0.00000 0.00139 0.00139 2.07954 R12 2.58356 -0.00082 0.00000 0.00158 0.00146 2.58502 R13 3.66713 0.01702 0.00000 0.15945 0.15973 3.82686 R14 2.07789 0.00052 0.00000 0.00050 0.00050 2.07839 R15 2.08590 0.00075 0.00000 0.00027 0.00027 2.08617 R16 3.53035 0.01823 0.00000 0.16586 0.16694 3.69729 R17 2.07689 0.00040 0.00000 0.00024 0.00024 2.07713 R18 2.08542 0.00083 0.00000 0.00003 0.00003 2.08544 A1 2.05324 -0.00396 0.00000 -0.04744 -0.04977 2.00348 A2 2.05724 0.00149 0.00000 0.02691 0.03002 2.08726 A3 2.11201 0.00057 0.00000 -0.01015 -0.01149 2.10051 A4 1.04201 0.00296 0.00000 0.08218 0.08307 1.12508 A5 1.79405 -0.00048 0.00000 -0.00328 -0.00294 1.79111 A6 2.08089 -0.00149 0.00000 -0.02051 -0.02226 2.05862 A7 2.15968 0.00281 0.00000 0.01704 0.01716 2.17685 A8 2.07633 -0.00085 0.00000 -0.00892 -0.00901 2.06731 A9 2.04464 -0.00203 0.00000 -0.00883 -0.00887 2.03577 A10 2.20219 0.00199 0.00000 0.00835 0.00777 2.20996 A11 2.02576 -0.00170 0.00000 -0.00524 -0.00495 2.02081 A12 2.04750 -0.00032 0.00000 -0.00363 -0.00334 2.04416 A13 2.05132 -0.00392 0.00000 -0.04455 -0.04619 2.00512 A14 2.14544 0.00058 0.00000 0.01101 0.01253 2.15797 A15 2.05861 0.00115 0.00000 -0.00377 -0.00470 2.05390 A16 1.13045 0.00191 0.00000 0.07959 0.08037 1.21082 A17 1.81265 -0.00075 0.00000 -0.01180 -0.01241 1.80025 A18 2.01824 -0.00053 0.00000 -0.01043 -0.01089 2.00735 A19 1.96102 -0.00015 0.00000 0.01100 0.01091 1.97193 A20 1.48369 -0.00022 0.00000 0.00543 0.00588 1.48957 A21 1.70467 -0.00196 0.00000 -0.01814 -0.01867 1.68600 A22 1.96167 -0.00055 0.00000 0.00942 0.00928 1.97094 A23 2.13601 0.00028 0.00000 0.00370 0.00335 2.13936 A24 2.04624 0.00061 0.00000 -0.00330 -0.00295 2.04329 A25 1.89421 -0.00122 0.00000 0.00062 0.00022 1.89443 A26 1.22754 -0.00009 0.00000 -0.01794 -0.01717 1.21037 A27 1.98377 0.00027 0.00000 0.00018 0.00020 1.98397 A28 1.94421 -0.00110 0.00000 0.00046 0.00055 1.94476 A29 1.52504 0.00033 0.00000 0.00946 0.01029 1.53533 A30 1.64495 -0.00152 0.00000 -0.01201 -0.01293 1.63202 A31 1.78688 -0.00006 0.00000 0.01276 0.01326 1.80014 A32 2.13271 0.00014 0.00000 0.00489 0.00442 2.13714 A33 2.06620 0.00085 0.00000 -0.00406 -0.00370 2.06250 A34 2.01894 -0.00147 0.00000 0.00299 0.00206 2.02100 A35 1.27071 -0.00042 0.00000 -0.02632 -0.02571 1.24500 A36 1.98366 0.00007 0.00000 0.00018 0.00022 1.98388 A37 2.53589 0.00113 0.00000 -0.05329 -0.05324 2.48265 A38 4.72585 0.00042 0.00000 0.06941 0.06908 4.79493 A39 1.56583 -0.00112 0.00000 -0.08368 -0.08295 1.48288 D1 0.46785 0.00600 0.00000 0.07267 0.07214 0.53999 D2 -2.59508 0.00716 0.00000 0.08404 0.08321 -2.51186 D3 -0.72690 0.00339 0.00000 -0.01712 -0.01615 -0.74305 D4 2.49336 0.00455 0.00000 -0.00574 -0.00507 2.48828 D5 2.69017 0.00129 0.00000 0.00123 0.00225 2.69242 D6 -0.37275 0.00245 0.00000 0.01260 0.01332 -0.35943 D7 -0.52208 -0.00417 0.00000 -0.05639 -0.05522 -0.57730 D8 1.63696 -0.00409 0.00000 -0.04678 -0.04567 1.59129 D9 -2.66461 -0.00397 0.00000 -0.04581 -0.04468 -2.70929 D10 1.35885 0.00048 0.00000 0.02722 0.02677 1.38562 D11 -2.76529 0.00055 0.00000 0.03683 0.03632 -2.72897 D12 -0.78367 0.00067 0.00000 0.03780 0.03731 -0.74636 D13 -2.88987 -0.00110 0.00000 0.00207 0.00243 -2.88744 D14 -0.73083 -0.00102 0.00000 0.01168 0.01198 -0.71885 D15 1.25079 -0.00090 0.00000 0.01266 0.01297 1.26376 D16 1.87429 -0.00438 0.00000 -0.03921 -0.03727 1.83702 D17 -1.53773 -0.00199 0.00000 -0.05572 -0.05374 -1.59147 D18 0.06769 -0.00040 0.00000 -0.00704 -0.00695 0.06074 D19 -2.93619 -0.00012 0.00000 -0.00199 -0.00209 -2.93828 D20 3.13193 -0.00149 0.00000 -0.01826 -0.01788 3.11406 D21 0.12806 -0.00121 0.00000 -0.01321 -0.01302 0.11504 D22 -0.51017 -0.00520 0.00000 -0.06197 -0.06178 -0.57196 D23 0.82328 -0.00471 0.00000 0.01766 0.01716 0.84045 D24 -2.70256 -0.00119 0.00000 0.00558 0.00539 -2.69717 D25 2.49218 -0.00558 0.00000 -0.06717 -0.06680 2.42539 D26 -2.45755 -0.00509 0.00000 0.01246 0.01215 -2.44540 D27 0.29980 -0.00157 0.00000 0.00038 0.00038 0.30017 D28 0.33198 0.00366 0.00000 0.05302 0.05215 0.38413 D29 -1.81570 0.00348 0.00000 0.04482 0.04397 -1.77173 D30 2.49090 0.00316 0.00000 0.04337 0.04248 2.53338 D31 -1.68549 0.00124 0.00000 0.00005 0.00050 -1.68499 D32 2.45001 0.00106 0.00000 -0.00815 -0.00768 2.44233 D33 0.47344 0.00074 0.00000 -0.00960 -0.00917 0.46426 D34 2.64101 0.00138 0.00000 0.00083 0.00089 2.64190 D35 0.49333 0.00119 0.00000 -0.00736 -0.00729 0.48604 D36 -1.48325 0.00088 0.00000 -0.00881 -0.00878 -1.49204 D37 0.11386 0.00006 0.00000 0.00197 0.00231 0.11617 D38 -1.64671 0.00035 0.00000 -0.01311 -0.01375 -1.66046 D39 1.99160 -0.00214 0.00000 -0.01541 -0.01590 1.97570 D40 0.06615 0.00038 0.00000 0.00855 0.00859 0.07474 D41 -2.22869 0.00246 0.00000 -0.01316 -0.01234 -2.24104 D42 1.40961 -0.00004 0.00000 -0.01546 -0.01449 1.39512 D43 1.83470 -0.00019 0.00000 0.01861 0.01945 1.85415 D44 2.36897 -0.00197 0.00000 0.02524 0.02433 2.39330 D45 0.07413 0.00010 0.00000 0.00353 0.00339 0.07752 D46 -2.57075 -0.00239 0.00000 0.00123 0.00124 -2.56950 D47 -1.84035 0.00233 0.00000 0.01976 0.02066 -1.81969 D48 -1.30607 0.00054 0.00000 0.02639 0.02554 -1.28053 D49 2.68227 0.00262 0.00000 0.00468 0.00460 2.68687 D50 0.03739 0.00012 0.00000 0.00238 0.00246 0.03985 D51 -1.94190 0.00135 0.00000 0.02178 0.02169 -1.92021 D52 0.41952 0.00032 0.00000 0.04240 0.04178 0.46130 D53 2.31316 0.00047 0.00000 0.03150 0.03134 2.34450 Item Value Threshold Converged? Maximum Force 0.018226 0.000450 NO RMS Force 0.003757 0.000300 NO Maximum Displacement 0.185907 0.001800 NO RMS Displacement 0.037062 0.001200 NO Predicted change in Energy=-8.911881D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.482984 0.921115 -0.640237 2 6 0 -1.705277 0.308713 -0.686436 3 6 0 -2.210248 -0.542019 0.306784 4 6 0 -1.613354 -0.849083 1.499733 5 6 0 0.516627 -0.904276 1.448861 6 6 0 1.044965 -0.184879 0.412245 7 1 0 -1.189763 -0.096109 2.181031 8 1 0 -1.877358 -1.807483 1.971697 9 1 0 -3.117886 -1.112929 0.035385 10 1 0 -2.314618 0.418861 -1.600781 11 1 0 -0.135054 1.372006 0.304313 12 1 0 0.026073 1.211175 -1.565719 13 1 0 1.317014 -0.646303 -0.547576 14 1 0 0.398126 -1.997071 1.411519 15 1 0 0.678138 -0.510488 2.467468 16 1 0 1.630691 0.719481 0.650830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367908 0.000000 3 C 2.453783 1.401866 0.000000 4 C 2.998467 2.475536 1.368831 0.000000 5 C 2.948831 3.311751 2.978492 2.131303 0.000000 6 C 2.159993 3.002426 3.276443 2.947958 1.367935 7 H 3.081206 2.941429 2.180143 1.100257 2.025086 8 H 4.026378 3.401995 2.117581 1.100445 2.611571 9 H 3.396544 2.130154 1.106075 2.116022 3.905270 10 H 2.128329 1.104289 2.138455 3.422373 4.366572 11 H 1.102966 2.139574 2.823106 2.923634 2.629855 12 H 1.095350 2.141296 3.403100 4.040963 3.715301 13 H 2.388594 3.172630 3.630755 3.580454 2.166317 14 H 3.674489 3.760633 3.184530 2.317695 1.099835 15 H 3.613243 4.037186 3.607260 2.510397 1.103955 16 H 2.484981 3.617415 4.057408 3.702007 2.124754 6 7 8 9 10 6 C 0.000000 7 H 2.851402 0.000000 8 H 3.688455 1.856182 0.000000 9 H 4.281662 3.058656 2.402211 0.000000 10 H 3.962773 3.979019 4.232068 2.380895 0.000000 11 H 1.956524 2.605732 3.990607 3.891595 3.047682 12 H 2.626680 4.150347 5.024804 4.224864 2.471402 13 H 1.099172 3.745923 4.230731 4.497324 3.928430 14 H 2.168176 2.593685 2.351079 3.877860 4.719074 15 H 2.112942 1.934635 2.908359 4.548381 5.135263 16 H 1.103569 3.310840 4.520691 5.126937 4.552536 11 12 13 14 15 11 H 0.000000 12 H 1.883839 0.000000 13 H 2.628267 2.480598 0.000000 14 H 3.586205 4.392631 2.550879 0.000000 15 H 2.980655 4.433498 3.084980 1.844821 0.000000 16 H 1.914084 2.780224 1.843892 3.078558 2.391726 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 0.414579 -1.487609 0.271057 2 6 0 1.449608 -0.666427 -0.083269 3 6 0 1.381223 0.733233 -0.122021 4 6 0 0.314422 1.509061 0.243666 5 6 0 -1.595636 0.634757 -0.116504 6 6 0 -1.549422 -0.729088 -0.211557 7 1 0 -0.237369 1.381186 1.186926 8 1 0 0.224772 2.504627 -0.216539 9 1 0 2.229515 1.242877 -0.616053 10 1 0 2.386526 -1.126574 -0.443689 11 1 0 -0.218764 -1.223957 1.134711 12 1 0 0.371982 -2.516706 -0.101682 13 1 0 -1.471070 -1.250753 -1.175873 14 1 0 -1.629028 1.289138 -0.999855 15 1 0 -2.098876 1.059896 0.769341 16 1 0 -2.046329 -1.323300 0.574484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5450381 3.4986814 2.1301140 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.5349404481 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000066 -0.000907 0.002367 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.144588523878 A.U. after 14 cycles NFock= 13 Conv=0.84D-08 -V/T= 1.0068 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 -0.010009563 0.013129497 0.006653887 2 6 0.000063446 0.000907560 -0.000362863 3 6 -0.000045263 -0.001188950 -0.000480848 4 6 -0.013353831 0.008276728 0.008204746 5 6 0.026516888 -0.011626977 -0.004200043 6 6 0.020268190 -0.021008084 0.002648973 7 1 -0.008883527 0.005793887 -0.000564174 8 1 -0.000883724 0.001060209 0.003262760 9 1 0.002396607 -0.003889548 -0.002994227 10 1 0.003177681 -0.006862045 -0.003869675 11 1 -0.007511751 0.010464770 -0.003178518 12 1 -0.000226701 0.004383830 0.000409304 13 1 -0.003970017 -0.001128845 -0.000707287 14 1 -0.002253144 0.000132433 -0.003724892 15 1 -0.003752987 -0.000518416 0.001175515 16 1 -0.001532305 0.002073949 -0.002272660 ------------------------------------------------------------------- Cartesian Forces: Max 0.026516888 RMS 0.007686047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014583121 RMS 0.002961606 Search for a saddle point. Step number 11 out of a maximum of 100 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 --- -0.01453 0.01351 0.01601 0.01919 0.02045 Eigenvalues --- 0.02216 0.03364 0.03777 0.04207 0.04910 Eigenvalues --- 0.04971 0.05649 0.05980 0.07137 0.08305 Eigenvalues --- 0.08652 0.09313 0.09821 0.10439 0.10566 Eigenvalues --- 0.11306 0.11981 0.12406 0.15756 0.15993 Eigenvalues --- 0.16100 0.17576 0.20315 0.34568 0.37000 Eigenvalues --- 0.37000 0.37003 0.37178 0.37199 0.37230 Eigenvalues --- 0.37231 0.37647 0.42035 0.51042 0.53953 Eigenvalues --- 0.56951 0.592311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 A39 A4 A16 1 0.33687 0.33301 0.26130 -0.23534 -0.23510 A37 D23 D26 A38 R16 1 0.23047 -0.21769 -0.21751 -0.20900 -0.19924 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01034 -0.05805 0.00161 -0.01453 2 R2 -0.15361 0.33301 0.00954 0.01351 3 R3 -0.00074 0.03045 0.00449 0.01601 4 R4 -0.00040 -0.01098 -0.01422 0.01919 5 R5 -0.03390 0.06190 0.01170 0.02045 6 R6 -0.00055 -0.00032 0.01821 0.02216 7 R7 0.00002 -0.05739 -0.00024 0.03364 8 R8 -0.00058 0.00275 0.00227 0.03777 9 R9 -0.18438 0.33687 -0.00202 0.04207 10 R10 0.02593 0.02417 -0.00026 0.04910 11 R11 -0.00049 -0.00809 -0.00031 0.04971 12 R12 0.02840 -0.06423 0.00000 0.05649 13 R13 0.20088 -0.18723 0.00272 0.05980 14 R14 -0.00117 -0.01024 -0.00374 0.07137 15 R15 -0.00124 -0.01014 -0.00007 0.08305 16 R16 0.21674 -0.19924 -0.00299 0.08652 17 R17 -0.00116 -0.00838 0.00597 0.09313 18 R18 -0.00123 -0.01238 -0.00083 0.09821 19 A1 -0.04068 0.07152 -0.00300 0.10439 20 A2 0.05812 -0.00567 0.00736 0.10566 21 A3 -0.04426 0.02966 0.00119 0.11306 22 A4 0.16812 -0.23534 -0.00271 0.11981 23 A5 0.00784 0.00538 0.00043 0.12406 24 A6 -0.04517 0.01196 0.00042 0.15756 25 A7 0.02496 -0.01218 -0.00013 0.15993 26 A8 -0.01269 0.01750 0.00032 0.16100 27 A9 -0.01204 -0.00584 -0.00021 0.17576 28 A10 0.01356 -0.00942 0.00020 0.20315 29 A11 -0.00682 -0.01083 -0.00036 0.34568 30 A12 -0.00652 0.02034 -0.00002 0.37000 31 A13 -0.02602 0.06865 0.00005 0.37000 32 A14 0.04602 -0.00387 -0.00019 0.37003 33 A15 -0.04161 0.03868 0.00041 0.37178 34 A16 0.17342 -0.23510 0.00037 0.37199 35 A17 -0.02154 0.00593 -0.00001 0.37230 36 A18 -0.04397 0.01483 0.00000 0.37231 37 A19 0.02003 -0.03851 0.00152 0.37647 38 A20 0.05447 -0.06184 0.00130 0.42035 39 A21 0.04813 -0.00394 0.00009 0.51042 40 A22 0.07227 -0.05305 -0.00343 0.53953 41 A23 -0.01028 0.01072 0.00313 0.56951 42 A24 -0.04310 0.02983 -0.00240 0.59231 43 A25 0.01718 -0.04661 0.000001000.00000 44 A26 0.00282 0.02557 0.000001000.00000 45 A27 -0.00637 0.01234 0.000001000.00000 46 A28 0.02171 -0.02597 0.000001000.00000 47 A29 0.05151 -0.06155 0.000001000.00000 48 A30 0.04915 -0.01364 0.000001000.00000 49 A31 0.09249 -0.04149 0.000001000.00000 50 A32 -0.02094 0.00960 0.000001000.00000 51 A33 -0.02844 0.03252 0.000001000.00000 52 A34 0.02328 -0.06467 0.000001000.00000 53 A35 -0.02266 0.03459 0.000001000.00000 54 A36 -0.00687 0.00471 0.000001000.00000 55 A37 -0.27145 0.23047 0.000001000.00000 56 A38 0.12021 -0.20900 0.000001000.00000 57 A39 -0.18073 0.26130 0.000001000.00000 58 D1 -0.02241 -0.06216 0.000001000.00000 59 D2 -0.02488 -0.05474 0.000001000.00000 60 D3 -0.22250 0.18756 0.000001000.00000 61 D4 -0.22497 0.19498 0.000001000.00000 62 D5 -0.09308 0.04551 0.000001000.00000 63 D6 -0.09555 0.05293 0.000001000.00000 64 D7 0.03275 0.04216 0.000001000.00000 65 D8 0.03785 0.01913 0.000001000.00000 66 D9 0.03302 0.02085 0.000001000.00000 67 D10 0.16358 -0.05879 0.000001000.00000 68 D11 0.16868 -0.08182 0.000001000.00000 69 D12 0.16385 -0.08011 0.000001000.00000 70 D13 0.11405 -0.05320 0.000001000.00000 71 D14 0.11915 -0.07623 0.000001000.00000 72 D15 0.11432 -0.07452 0.000001000.00000 73 D16 0.00849 -0.02016 0.000001000.00000 74 D17 -0.11825 0.12157 0.000001000.00000 75 D18 0.00025 0.01718 0.000001000.00000 76 D19 -0.00097 0.01475 0.000001000.00000 77 D20 0.00261 0.01098 0.000001000.00000 78 D21 0.00138 0.00855 0.000001000.00000 79 D22 0.01144 0.03757 0.000001000.00000 80 D23 0.23020 -0.21769 0.000001000.00000 81 D24 0.10190 -0.06662 0.000001000.00000 82 D25 0.01269 0.03776 0.000001000.00000 83 D26 0.23144 -0.21751 0.000001000.00000 84 D27 0.10315 -0.06644 0.000001000.00000 85 D28 -0.00140 -0.04729 0.000001000.00000 86 D29 -0.01852 -0.02392 0.000001000.00000 87 D30 -0.01518 -0.03088 0.000001000.00000 88 D31 -0.11342 0.04512 0.000001000.00000 89 D32 -0.13054 0.06850 0.000001000.00000 90 D33 -0.12720 0.06154 0.000001000.00000 91 D34 -0.09016 0.05441 0.000001000.00000 92 D35 -0.10728 0.07778 0.000001000.00000 93 D36 -0.10395 0.07082 0.000001000.00000 94 D37 -0.00866 -0.00198 0.000001000.00000 95 D38 -0.08031 0.09189 0.000001000.00000 96 D39 0.05219 -0.01833 0.000001000.00000 97 D40 0.00728 -0.01101 0.000001000.00000 98 D41 -0.10840 0.12153 0.000001000.00000 99 D42 0.02411 0.01132 0.000001000.00000 100 D43 0.07118 -0.10449 0.000001000.00000 101 D44 0.11520 -0.14316 0.000001000.00000 102 D45 -0.00047 -0.01062 0.000001000.00000 103 D46 0.13204 -0.12084 0.000001000.00000 104 D47 -0.05732 0.01107 0.000001000.00000 105 D48 -0.01330 -0.02761 0.000001000.00000 106 D49 -0.12897 0.10493 0.000001000.00000 107 D50 0.00353 -0.00529 0.000001000.00000 108 D51 0.11998 -0.02885 0.000001000.00000 109 D52 0.19804 -0.10953 0.000001000.00000 110 D53 0.17661 -0.07756 0.000001000.00000 RFO step: Lambda0=1.769556753D-04 Lambda=-2.07461967D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.583 Iteration 1 RMS(Cart)= 0.04040368 RMS(Int)= 0.00133487 Iteration 2 RMS(Cart)= 0.00158387 RMS(Int)= 0.00063565 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00063565 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063565 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58497 0.00001 0.00000 -0.00776 -0.00753 2.57744 R2 4.08179 0.00871 0.00000 0.05889 0.05818 4.13998 R3 2.08430 -0.00201 0.00000 0.00443 0.00445 2.08875 R4 2.06991 0.00071 0.00000 0.00134 0.00134 2.07125 R5 2.64914 0.00015 0.00000 0.00816 0.00831 2.65745 R6 2.08680 0.00077 0.00000 0.00411 0.00411 2.09091 R7 2.58672 0.00093 0.00000 -0.00284 -0.00288 2.58384 R8 2.09018 0.00078 0.00000 0.00402 0.00402 2.09420 R9 4.02758 0.00982 0.00000 0.06100 0.06016 4.08774 R10 2.07918 -0.00132 0.00000 0.00574 0.00586 2.08505 R11 2.07954 0.00069 0.00000 0.00066 0.00066 2.08020 R12 2.58502 0.00143 0.00000 -0.00896 -0.00914 2.57589 R13 3.82686 0.01315 0.00000 0.16466 0.16504 3.99190 R14 2.07839 0.00024 0.00000 -0.00292 -0.00292 2.07547 R15 2.08617 0.00035 0.00000 -0.00342 -0.00342 2.08275 R16 3.69729 0.01458 0.00000 0.17836 0.17943 3.87672 R17 2.07713 0.00011 0.00000 -0.00299 -0.00299 2.07415 R18 2.08544 0.00039 0.00000 -0.00441 -0.00441 2.08103 A1 2.00348 -0.00350 0.00000 -0.04941 -0.05137 1.95211 A2 2.08726 0.00138 0.00000 0.03819 0.04033 2.12760 A3 2.10051 0.00015 0.00000 -0.01097 -0.01195 2.08856 A4 1.12508 0.00350 0.00000 0.06130 0.06208 1.18716 A5 1.79111 -0.00050 0.00000 -0.00338 -0.00325 1.78786 A6 2.05862 -0.00119 0.00000 -0.02552 -0.02652 2.03211 A7 2.17685 0.00187 0.00000 0.01442 0.01341 2.19025 A8 2.06731 -0.00085 0.00000 -0.00837 -0.00799 2.05932 A9 2.03577 -0.00110 0.00000 -0.00768 -0.00723 2.02854 A10 2.20996 0.00115 0.00000 0.00312 0.00180 2.21176 A11 2.02081 -0.00091 0.00000 -0.00529 -0.00465 2.01616 A12 2.04416 -0.00027 0.00000 0.00131 0.00198 2.04614 A13 2.00512 -0.00384 0.00000 -0.04782 -0.04920 1.95592 A14 2.15797 0.00034 0.00000 0.01207 0.01306 2.17103 A15 2.05390 0.00079 0.00000 0.00362 0.00290 2.05681 A16 1.21082 0.00240 0.00000 0.05427 0.05480 1.26562 A17 1.80025 -0.00040 0.00000 -0.01255 -0.01269 1.78755 A18 2.00735 -0.00027 0.00000 -0.01012 -0.01030 1.99705 A19 1.97193 0.00016 0.00000 0.00519 0.00434 1.97626 A20 1.48957 0.00003 0.00000 -0.00543 -0.00489 1.48468 A21 1.68600 -0.00222 0.00000 -0.03301 -0.03284 1.65316 A22 1.97094 -0.00045 0.00000 -0.00755 -0.00793 1.96301 A23 2.13936 0.00007 0.00000 0.00548 0.00515 2.14451 A24 2.04329 0.00058 0.00000 0.00554 0.00578 2.04907 A25 1.89443 -0.00084 0.00000 -0.00624 -0.00611 1.88831 A26 1.21037 -0.00025 0.00000 -0.01792 -0.01755 1.19282 A27 1.98397 0.00034 0.00000 0.00528 0.00489 1.98886 A28 1.94476 -0.00055 0.00000 -0.00469 -0.00493 1.93984 A29 1.53533 0.00045 0.00000 0.00035 0.00082 1.53615 A30 1.63202 -0.00181 0.00000 -0.02631 -0.02662 1.60540 A31 1.80014 0.00010 0.00000 0.00401 0.00386 1.80401 A32 2.13714 0.00011 0.00000 0.00820 0.00779 2.14492 A33 2.06250 0.00057 0.00000 0.00231 0.00247 2.06497 A34 2.02100 -0.00128 0.00000 -0.01259 -0.01251 2.00849 A35 1.24500 -0.00044 0.00000 -0.02548 -0.02514 1.21986 A36 1.98388 0.00020 0.00000 0.00367 0.00343 1.98731 A37 2.48265 0.00145 0.00000 -0.00110 -0.00124 2.48141 A38 4.79493 0.00115 0.00000 0.04818 0.04847 4.84340 A39 1.48288 -0.00158 0.00000 -0.05135 -0.05162 1.43126 D1 0.53999 0.00554 0.00000 0.08717 0.08637 0.62636 D2 -2.51186 0.00666 0.00000 0.11010 0.10907 -2.40280 D3 -0.74305 0.00253 0.00000 0.02463 0.02599 -0.71706 D4 2.48828 0.00366 0.00000 0.04757 0.04869 2.53697 D5 2.69242 0.00141 0.00000 0.02220 0.02303 2.71545 D6 -0.35943 0.00254 0.00000 0.04514 0.04572 -0.31371 D7 -0.57730 -0.00396 0.00000 -0.06883 -0.06741 -0.64471 D8 1.59129 -0.00376 0.00000 -0.06073 -0.05961 1.53168 D9 -2.70929 -0.00352 0.00000 -0.05671 -0.05569 -2.76498 D10 1.38562 -0.00018 0.00000 0.00968 0.00966 1.39528 D11 -2.72897 0.00002 0.00000 0.01779 0.01745 -2.71151 D12 -0.74636 0.00026 0.00000 0.02180 0.02137 -0.72499 D13 -2.88744 -0.00120 0.00000 -0.01577 -0.01539 -2.90283 D14 -0.71885 -0.00101 0.00000 -0.00767 -0.00759 -0.72644 D15 1.26376 -0.00076 0.00000 -0.00366 -0.00367 1.26009 D16 1.83702 -0.00307 0.00000 -0.04417 -0.04292 1.79410 D17 -1.59147 -0.00176 0.00000 -0.03970 -0.03808 -1.62954 D18 0.06074 -0.00040 0.00000 -0.00451 -0.00432 0.05642 D19 -2.93828 -0.00003 0.00000 0.00288 0.00289 -2.93540 D20 3.11406 -0.00150 0.00000 -0.02712 -0.02671 3.08734 D21 0.11504 -0.00114 0.00000 -0.01974 -0.01951 0.09553 D22 -0.57196 -0.00468 0.00000 -0.08042 -0.08005 -0.65200 D23 0.84045 -0.00384 0.00000 -0.03661 -0.03733 0.80312 D24 -2.69717 -0.00133 0.00000 -0.02244 -0.02241 -2.71958 D25 2.42539 -0.00509 0.00000 -0.08837 -0.08783 2.33755 D26 -2.44540 -0.00425 0.00000 -0.04455 -0.04512 -2.49052 D27 0.30017 -0.00174 0.00000 -0.03039 -0.03020 0.26997 D28 0.38413 0.00343 0.00000 0.06571 0.06460 0.44873 D29 -1.77173 0.00331 0.00000 0.06120 0.06036 -1.71137 D30 2.53338 0.00288 0.00000 0.05509 0.05420 2.58758 D31 -1.68499 0.00160 0.00000 0.02627 0.02622 -1.65877 D32 2.44233 0.00148 0.00000 0.02175 0.02198 2.46431 D33 0.46426 0.00105 0.00000 0.01565 0.01582 0.48008 D34 2.64190 0.00152 0.00000 0.02783 0.02785 2.66975 D35 0.48604 0.00140 0.00000 0.02332 0.02361 0.50965 D36 -1.49204 0.00098 0.00000 0.01721 0.01746 -1.47458 D37 0.11617 0.00009 0.00000 0.00123 0.00138 0.11755 D38 -1.66046 -0.00014 0.00000 -0.00017 -0.00020 -1.66066 D39 1.97570 -0.00224 0.00000 -0.03400 -0.03415 1.94155 D40 0.07474 0.00024 0.00000 0.00594 0.00601 0.08075 D41 -2.24104 0.00194 0.00000 0.01296 0.01346 -2.22758 D42 1.39512 -0.00016 0.00000 -0.02087 -0.02049 1.37463 D43 1.85415 0.00028 0.00000 0.00083 0.00092 1.85507 D44 2.39330 -0.00166 0.00000 -0.00759 -0.00811 2.38519 D45 0.07752 0.00005 0.00000 -0.00057 -0.00066 0.07686 D46 -2.56950 -0.00206 0.00000 -0.03440 -0.03461 -2.60412 D47 -1.81969 0.00248 0.00000 0.03677 0.03714 -1.78254 D48 -1.28053 0.00054 0.00000 0.02835 0.02811 -1.25242 D49 2.68687 0.00224 0.00000 0.03537 0.03556 2.72244 D50 0.03985 0.00014 0.00000 0.00154 0.00161 0.04146 D51 -1.92021 0.00057 0.00000 0.01260 0.01285 -1.90736 D52 0.46130 -0.00028 0.00000 0.01718 0.01676 0.47806 D53 2.34450 0.00003 0.00000 0.01366 0.01362 2.35812 Item Value Threshold Converged? Maximum Force 0.014583 0.000450 NO RMS Force 0.002962 0.000300 NO Maximum Displacement 0.150181 0.001800 NO RMS Displacement 0.041019 0.001200 NO Predicted change in Energy=-1.024848D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495316 0.967654 -0.614851 2 6 0 -1.682815 0.299878 -0.679731 3 6 0 -2.194362 -0.554534 0.313181 4 6 0 -1.633981 -0.819414 1.531928 5 6 0 0.523772 -0.930473 1.427340 6 6 0 1.049679 -0.212703 0.394736 7 1 0 -1.229104 -0.050685 2.212026 8 1 0 -1.896382 -1.768981 2.023065 9 1 0 -3.066685 -1.168069 0.011944 10 1 0 -2.253502 0.346072 -1.626536 11 1 0 -0.147336 1.451478 0.316040 12 1 0 0.007160 1.272020 -1.540174 13 1 0 1.291467 -0.658304 -0.578756 14 1 0 0.370901 -2.017087 1.381058 15 1 0 0.683979 -0.544179 2.447064 16 1 0 1.637614 0.688037 0.630785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363923 0.000000 3 C 2.462734 1.406264 0.000000 4 C 3.016427 2.479241 1.367309 0.000000 5 C 2.968496 3.289762 2.961576 2.163138 0.000000 6 C 2.190781 2.980561 3.263021 2.977135 1.363101 7 H 3.093007 2.948051 2.188880 1.103359 2.112423 8 H 4.051019 3.410410 2.118342 1.100794 2.629663 9 H 3.400900 2.132693 1.108204 2.117677 3.866675 10 H 2.121577 1.106462 2.139415 3.423166 4.320761 11 H 1.105321 2.162276 2.866080 2.974130 2.712760 12 H 1.096058 2.131064 3.408508 4.062665 3.731488 13 H 2.416120 3.126445 3.599628 3.610981 2.165145 14 H 3.693597 3.719264 3.140063 2.340242 1.098290 15 H 3.612714 4.011359 3.583073 2.507223 1.102146 16 H 2.485796 3.590733 4.040903 3.713192 2.120075 6 7 8 9 10 6 C 0.000000 7 H 2.919186 0.000000 8 H 3.708467 1.852972 0.000000 9 H 4.243078 3.076623 2.403188 0.000000 10 H 3.912643 3.992664 4.233270 2.374554 0.000000 11 H 2.051473 2.649808 4.042828 3.934095 3.071068 12 H 2.652381 4.166161 5.056464 4.220382 2.444469 13 H 1.097591 3.809323 4.262095 4.427445 3.830590 14 H 2.165495 2.667819 2.369451 3.796354 4.638710 15 H 2.110845 1.989640 2.887590 4.515145 5.100546 16 H 1.101235 3.356204 4.523771 5.094950 4.511454 11 12 13 14 15 11 H 0.000000 12 H 1.871257 0.000000 13 H 2.705918 2.509964 0.000000 14 H 3.665212 4.414082 2.556287 0.000000 15 H 3.035622 4.433366 3.088309 1.844951 0.000000 16 H 1.966711 2.777135 1.842672 3.079799 2.393041 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 0.418810 -1.496397 0.316318 2 6 0 1.422982 -0.676510 -0.107603 3 6 0 1.368854 0.728188 -0.145955 4 6 0 0.340250 1.518851 0.285738 5 6 0 -1.591410 0.640773 -0.134777 6 6 0 -1.554733 -0.718440 -0.230887 7 1 0 -0.182434 1.390710 1.248953 8 1 0 0.244423 2.523450 -0.153972 9 1 0 2.188584 1.222456 -0.704397 10 1 0 2.321316 -1.143597 -0.553792 11 1 0 -0.193287 -1.258718 1.205464 12 1 0 0.373514 -2.530191 -0.045015 13 1 0 -1.454979 -1.245862 -1.188270 14 1 0 -1.594417 1.300579 -1.012780 15 1 0 -2.082683 1.073535 0.751842 16 1 0 -2.048561 -1.311149 0.554956 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4521219 3.5078074 2.1376157 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.3125837282 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000256 -0.002141 0.003135 Ang= -0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.133657134221 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 1.0063 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 -0.009820385 0.013378661 0.006039640 2 6 0.000298245 0.002237142 -0.000986575 3 6 0.000505660 -0.002105595 0.003504869 4 6 -0.016161508 0.009505472 0.005441860 5 6 0.026837026 -0.008914044 -0.003895547 6 6 0.018689953 -0.019435289 0.005027133 7 1 -0.005276071 0.002793373 -0.004259826 8 1 -0.001183739 0.001248172 0.002854062 9 1 0.003730604 -0.002979155 -0.002351791 10 1 0.003361261 -0.006281251 -0.002136495 11 1 -0.007140286 0.004148181 -0.003439938 12 1 0.000023331 0.004247096 -0.000180646 13 1 -0.004588147 -0.000964934 -0.001408599 14 1 -0.003568375 -0.000064926 -0.003715600 15 1 -0.004037535 -0.000225822 0.001827355 16 1 -0.001670034 0.003412919 -0.002319903 ------------------------------------------------------------------- Cartesian Forces: Max 0.026837026 RMS 0.007387960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011447738 RMS 0.002668955 Search for a saddle point. Step number 12 out of a maximum of 100 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 --- -0.01702 0.01418 0.01541 0.01637 0.02014 Eigenvalues --- 0.02152 0.03555 0.04012 0.04262 0.04858 Eigenvalues --- 0.05102 0.05712 0.05972 0.07142 0.08228 Eigenvalues --- 0.08605 0.09048 0.09638 0.10234 0.10408 Eigenvalues --- 0.10993 0.11652 0.12292 0.15704 0.15972 Eigenvalues --- 0.16079 0.17429 0.20129 0.34462 0.37000 Eigenvalues --- 0.37000 0.37003 0.37177 0.37198 0.37230 Eigenvalues --- 0.37231 0.37626 0.41992 0.50908 0.54336 Eigenvalues --- 0.57328 0.595691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D26 D23 D4 1 0.38225 0.37418 -0.26263 -0.25571 0.24293 A37 D3 A39 D46 A16 1 0.21889 0.21060 0.18304 -0.16772 -0.16323 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01179 -0.06581 0.01748 -0.01702 2 R2 -0.15332 0.37418 0.01058 0.01418 3 R3 0.00183 0.03032 -0.01457 0.01541 4 R4 -0.00038 -0.00735 -0.00597 0.01637 5 R5 -0.03393 0.06659 0.00235 0.02014 6 R6 -0.00053 0.00189 -0.00090 0.02152 7 R7 -0.00105 -0.06801 -0.00046 0.03555 8 R8 -0.00055 0.00341 0.00043 0.04012 9 R9 -0.18686 0.38225 -0.00110 0.04262 10 R10 0.02609 0.02602 -0.00021 0.04858 11 R11 -0.00044 -0.00760 -0.00014 0.05102 12 R12 0.02833 -0.07365 -0.00021 0.05712 13 R13 0.20011 0.00461 0.00165 0.05972 14 R14 -0.00111 -0.01197 -0.00207 0.07142 15 R15 -0.00117 -0.01199 -0.00008 0.08228 16 R16 0.21639 0.00958 -0.00190 0.08605 17 R17 -0.00110 -0.01018 0.00338 0.09048 18 R18 -0.00115 -0.01442 0.00013 0.09638 19 A1 -0.04502 0.01450 -0.00193 0.10234 20 A2 0.06685 0.03531 0.00443 0.10408 21 A3 -0.04751 0.01518 0.00027 0.10993 22 A4 0.16870 -0.15411 -0.00207 0.11652 23 A5 0.00893 0.00345 0.00047 0.12292 24 A6 -0.04976 -0.01563 0.00049 0.15704 25 A7 0.02977 -0.00088 -0.00028 0.15972 26 A8 -0.01512 0.01153 0.00010 0.16079 27 A9 -0.01419 -0.01350 0.00005 0.17429 28 A10 0.01531 -0.01024 0.00007 0.20129 29 A11 -0.00765 -0.01352 -0.00118 0.34462 30 A12 -0.00733 0.02303 -0.00013 0.37000 31 A13 -0.02807 0.01333 -0.00007 0.37000 32 A14 0.05175 0.00862 -0.00036 0.37003 33 A15 -0.04377 0.03878 -0.00083 0.37177 34 A16 0.17507 -0.16323 -0.00056 0.37198 35 A17 -0.02476 -0.00719 -0.00005 0.37230 36 A18 -0.04564 0.00415 -0.00044 0.37231 37 A19 0.02060 -0.03339 0.00300 0.37626 38 A20 0.05539 -0.06749 -0.00207 0.41992 39 A21 0.04608 -0.04478 -0.00033 0.50908 40 A22 0.07177 -0.06263 -0.00285 0.54336 41 A23 -0.01009 0.01726 0.00099 0.57328 42 A24 -0.04136 0.03528 -0.00587 0.59569 43 A25 0.01700 -0.05025 0.000001000.00000 44 A26 0.00455 -0.00383 0.000001000.00000 45 A27 -0.00423 0.01589 0.000001000.00000 46 A28 0.02417 -0.03203 0.000001000.00000 47 A29 0.05306 -0.06250 0.000001000.00000 48 A30 0.04529 -0.04391 0.000001000.00000 49 A31 0.09441 -0.03639 0.000001000.00000 50 A32 -0.02082 0.02081 0.000001000.00000 51 A33 -0.02652 0.03153 0.000001000.00000 52 A34 0.01984 -0.07475 0.000001000.00000 53 A35 -0.02028 -0.00507 0.000001000.00000 54 A36 -0.00533 0.00755 0.000001000.00000 55 A37 -0.27049 0.21889 0.000001000.00000 56 A38 0.11958 -0.14118 0.000001000.00000 57 A39 -0.17629 0.18304 0.000001000.00000 58 D1 -0.02407 0.04182 0.000001000.00000 59 D2 -0.02804 0.07415 0.000001000.00000 60 D3 -0.22114 0.21060 0.000001000.00000 61 D4 -0.22511 0.24293 0.000001000.00000 62 D5 -0.08879 0.07139 0.000001000.00000 63 D6 -0.09276 0.10372 0.000001000.00000 64 D7 0.03483 -0.03654 0.000001000.00000 65 D8 0.04116 -0.04886 0.000001000.00000 66 D9 0.03600 -0.04172 0.000001000.00000 67 D10 0.16129 -0.03884 0.000001000.00000 68 D11 0.16762 -0.05116 0.000001000.00000 69 D12 0.16246 -0.04403 0.000001000.00000 70 D13 0.11516 -0.06668 0.000001000.00000 71 D14 0.12149 -0.07901 0.000001000.00000 72 D15 0.11633 -0.07187 0.000001000.00000 73 D16 0.01958 -0.07634 0.000001000.00000 74 D17 -0.10919 0.06315 0.000001000.00000 75 D18 0.00041 0.01340 0.000001000.00000 76 D19 -0.00146 0.01745 0.000001000.00000 77 D20 0.00420 -0.01700 0.000001000.00000 78 D21 0.00233 -0.01295 0.000001000.00000 79 D22 0.01176 -0.06216 0.000001000.00000 80 D23 0.23056 -0.25571 0.000001000.00000 81 D24 0.10109 -0.09233 0.000001000.00000 82 D25 0.01368 -0.06907 0.000001000.00000 83 D26 0.23248 -0.26263 0.000001000.00000 84 D27 0.10301 -0.09925 0.000001000.00000 85 D28 -0.00349 0.03752 0.000001000.00000 86 D29 -0.02154 0.05555 0.000001000.00000 87 D30 -0.01751 0.04051 0.000001000.00000 88 D31 -0.11300 0.07623 0.000001000.00000 89 D32 -0.13104 0.09426 0.000001000.00000 90 D33 -0.12701 0.07922 0.000001000.00000 91 D34 -0.09040 0.08805 0.000001000.00000 92 D35 -0.10845 0.10608 0.000001000.00000 93 D36 -0.10442 0.09104 0.000001000.00000 94 D37 -0.00714 -0.00522 0.000001000.00000 95 D38 -0.08322 0.08901 0.000001000.00000 96 D39 0.05137 -0.06446 0.000001000.00000 97 D40 0.00675 -0.00598 0.000001000.00000 98 D41 -0.10694 0.12675 0.000001000.00000 99 D42 0.02766 -0.02672 0.000001000.00000 100 D43 0.07486 -0.10848 0.000001000.00000 101 D44 0.11248 -0.14698 0.000001000.00000 102 D45 -0.00121 -0.01425 0.000001000.00000 103 D46 0.13338 -0.16772 0.000001000.00000 104 D47 -0.05485 0.05353 0.000001000.00000 105 D48 -0.01724 0.01503 0.000001000.00000 106 D49 -0.13093 0.14776 0.000001000.00000 107 D50 0.00367 -0.00572 0.000001000.00000 108 D51 0.11913 -0.00899 0.000001000.00000 109 D52 0.19510 -0.07704 0.000001000.00000 110 D53 0.17683 -0.05287 0.000001000.00000 RFO step: Lambda0=1.093656363D-02 Lambda=-1.34182076D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.03264782 RMS(Int)= 0.00101812 Iteration 2 RMS(Cart)= 0.00080571 RMS(Int)= 0.00059613 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00059612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57744 -0.00128 0.00000 0.01553 0.01564 2.59308 R2 4.13998 0.00837 0.00000 -0.08477 -0.08476 4.05522 R3 2.08875 -0.00409 0.00000 -0.01233 -0.01096 2.07779 R4 2.07125 0.00134 0.00000 0.00599 0.00599 2.07724 R5 2.65745 -0.00013 0.00000 -0.01959 -0.01962 2.63784 R6 2.09091 -0.00017 0.00000 0.00021 0.00021 2.09112 R7 2.58384 -0.00370 0.00000 0.01210 0.01196 2.59580 R8 2.09420 -0.00065 0.00000 -0.00171 -0.00171 2.09250 R9 4.08774 0.01016 0.00000 -0.07925 -0.07931 4.00843 R10 2.08505 -0.00331 0.00000 -0.00946 -0.00827 2.07677 R11 2.08020 0.00048 0.00000 0.00331 0.00331 2.08350 R12 2.57589 -0.00037 0.00000 0.01771 0.01774 2.59362 R13 3.99190 0.01018 0.00000 0.11641 0.11568 4.10758 R14 2.07547 0.00072 0.00000 0.00399 0.00399 2.07946 R15 2.08275 0.00102 0.00000 0.00433 0.00433 2.08709 R16 3.87672 0.01145 0.00000 0.12519 0.12468 4.00140 R17 2.07415 0.00063 0.00000 0.00329 0.00329 2.07744 R18 2.08103 0.00140 0.00000 0.00553 0.00553 2.08656 A1 1.95211 -0.00272 0.00000 -0.03955 -0.04108 1.91103 A2 2.12760 0.00080 0.00000 0.00851 0.00962 2.13721 A3 2.08856 0.00023 0.00000 -0.01228 -0.01304 2.07552 A4 1.18716 0.00230 0.00000 0.09685 0.09784 1.28500 A5 1.78786 -0.00041 0.00000 -0.00330 -0.00348 1.78438 A6 2.03211 -0.00069 0.00000 -0.00781 -0.00919 2.02291 A7 2.19025 0.00116 0.00000 0.00782 0.00805 2.19831 A8 2.05932 -0.00012 0.00000 -0.00608 -0.00620 2.05312 A9 2.02854 -0.00110 0.00000 -0.00145 -0.00156 2.02698 A10 2.21176 0.00109 0.00000 0.00589 0.00585 2.21760 A11 2.01616 -0.00083 0.00000 0.00121 0.00124 2.01739 A12 2.04614 -0.00028 0.00000 -0.00740 -0.00738 2.03876 A13 1.95592 -0.00268 0.00000 -0.03767 -0.03892 1.91700 A14 2.17103 0.00047 0.00000 0.00719 0.00775 2.17878 A15 2.05681 0.00035 0.00000 -0.01571 -0.01641 2.04040 A16 1.26562 0.00102 0.00000 0.09190 0.09287 1.35849 A17 1.78755 -0.00032 0.00000 -0.00629 -0.00705 1.78051 A18 1.99705 0.00003 0.00000 -0.00455 -0.00528 1.99176 A19 1.97626 -0.00040 0.00000 0.01176 0.01212 1.98838 A20 1.48468 0.00012 0.00000 0.02280 0.02328 1.50796 A21 1.65316 -0.00240 0.00000 -0.00922 -0.01008 1.64308 A22 1.96301 -0.00087 0.00000 0.01498 0.01515 1.97816 A23 2.14451 0.00013 0.00000 -0.00067 -0.00126 2.14325 A24 2.04907 0.00093 0.00000 -0.00787 -0.00777 2.04131 A25 1.88831 -0.00103 0.00000 0.01249 0.01164 1.89995 A26 1.19282 -0.00011 0.00000 -0.01134 -0.01040 1.18243 A27 1.98886 0.00016 0.00000 -0.00372 -0.00368 1.98517 A28 1.93984 -0.00094 0.00000 0.00646 0.00662 1.94646 A29 1.53615 0.00047 0.00000 0.02381 0.02468 1.56083 A30 1.60540 -0.00203 0.00000 -0.00641 -0.00739 1.59801 A31 1.80401 -0.00041 0.00000 0.01068 0.01121 1.81522 A32 2.14492 0.00021 0.00000 -0.00095 -0.00153 2.14340 A33 2.06497 0.00073 0.00000 -0.00879 -0.00863 2.05634 A34 2.00849 -0.00146 0.00000 0.01852 0.01738 2.02586 A35 1.21986 -0.00015 0.00000 -0.01418 -0.01336 1.20650 A36 1.98731 0.00013 0.00000 -0.00074 -0.00073 1.98657 A37 2.48141 0.00277 0.00000 -0.07524 -0.07513 2.40628 A38 4.84340 -0.00039 0.00000 0.07713 0.07648 4.91988 A39 1.43126 -0.00001 0.00000 -0.09737 -0.09620 1.33506 D1 0.62636 0.00462 0.00000 0.04619 0.04618 0.67254 D2 -2.40280 0.00539 0.00000 0.04321 0.04311 -2.35968 D3 -0.71706 0.00311 0.00000 -0.05147 -0.05155 -0.76860 D4 2.53697 0.00388 0.00000 -0.05445 -0.05461 2.48236 D5 2.71545 0.00183 0.00000 -0.00304 -0.00260 2.71285 D6 -0.31371 0.00260 0.00000 -0.00602 -0.00566 -0.31937 D7 -0.64471 -0.00289 0.00000 -0.03181 -0.03155 -0.67626 D8 1.53168 -0.00266 0.00000 -0.02077 -0.02022 1.51147 D9 -2.76498 -0.00247 0.00000 -0.02083 -0.02028 -2.78526 D10 1.39528 -0.00075 0.00000 0.01119 0.01053 1.40581 D11 -2.71151 -0.00053 0.00000 0.02223 0.02187 -2.68965 D12 -0.72499 -0.00034 0.00000 0.02217 0.02180 -0.70319 D13 -2.90283 -0.00122 0.00000 0.01003 0.01017 -2.89266 D14 -0.72644 -0.00099 0.00000 0.02107 0.02150 -0.70494 D15 1.26009 -0.00080 0.00000 0.02101 0.02144 1.28153 D16 1.79410 -0.00225 0.00000 0.00280 0.00398 1.79808 D17 -1.62954 -0.00087 0.00000 -0.04497 -0.04433 -1.67387 D18 0.05642 -0.00030 0.00000 -0.01087 -0.01090 0.04552 D19 -2.93540 -0.00009 0.00000 -0.00776 -0.00780 -2.94320 D20 3.08734 -0.00100 0.00000 -0.00822 -0.00815 3.07919 D21 0.09553 -0.00078 0.00000 -0.00511 -0.00506 0.09047 D22 -0.65200 -0.00396 0.00000 -0.02993 -0.02995 -0.68195 D23 0.80312 -0.00425 0.00000 0.06364 0.06386 0.86697 D24 -2.71958 -0.00159 0.00000 0.02125 0.02097 -2.69861 D25 2.33755 -0.00422 0.00000 -0.03241 -0.03241 2.30514 D26 -2.49052 -0.00451 0.00000 0.06115 0.06140 -2.42912 D27 0.26997 -0.00184 0.00000 0.01877 0.01852 0.28849 D28 0.44873 0.00281 0.00000 0.02917 0.02906 0.47779 D29 -1.71137 0.00269 0.00000 0.01729 0.01686 -1.69451 D30 2.58758 0.00238 0.00000 0.01931 0.01887 2.60646 D31 -1.65877 0.00168 0.00000 -0.00949 -0.00876 -1.66753 D32 2.46431 0.00155 0.00000 -0.02137 -0.02095 2.44336 D33 0.48008 0.00125 0.00000 -0.01935 -0.01894 0.46114 D34 2.66975 0.00145 0.00000 -0.01641 -0.01633 2.65342 D35 0.50965 0.00133 0.00000 -0.02828 -0.02852 0.48113 D36 -1.47458 0.00103 0.00000 -0.02627 -0.02651 -1.50109 D37 0.11755 0.00000 0.00000 0.00223 0.00247 0.12002 D38 -1.66066 -0.00002 0.00000 -0.03310 -0.03403 -1.69469 D39 1.94155 -0.00277 0.00000 -0.00632 -0.00715 1.93440 D40 0.08075 0.00010 0.00000 0.00502 0.00495 0.08570 D41 -2.22758 0.00254 0.00000 -0.03349 -0.03253 -2.26011 D42 1.37463 -0.00020 0.00000 -0.00671 -0.00566 1.36897 D43 1.85507 -0.00007 0.00000 0.04028 0.04140 1.89647 D44 2.38519 -0.00253 0.00000 0.04346 0.04239 2.42758 D45 0.07686 -0.00009 0.00000 0.00495 0.00490 0.08176 D46 -2.60412 -0.00284 0.00000 0.03173 0.03177 -2.57234 D47 -1.78254 0.00279 0.00000 0.01094 0.01205 -1.77050 D48 -1.25242 0.00032 0.00000 0.01411 0.01304 -1.23938 D49 2.72244 0.00277 0.00000 -0.02440 -0.02445 2.69798 D50 0.04146 0.00002 0.00000 0.00239 0.00242 0.04388 D51 -1.90736 0.00038 0.00000 0.00578 0.00564 -1.90172 D52 0.47806 -0.00094 0.00000 0.03002 0.02964 0.50770 D53 2.35812 -0.00051 0.00000 0.01953 0.01948 2.37760 Item Value Threshold Converged? Maximum Force 0.011448 0.000450 NO RMS Force 0.002669 0.000300 NO Maximum Displacement 0.159015 0.001800 NO RMS Displacement 0.032949 0.001200 NO Predicted change in Energy=-8.574995D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.474149 0.986660 -0.596086 2 6 0 -1.652538 0.286986 -0.665243 3 6 0 -2.164421 -0.555882 0.322704 4 6 0 -1.621662 -0.806963 1.559334 5 6 0 0.489613 -0.941267 1.404949 6 6 0 1.018800 -0.218334 0.365214 7 1 0 -1.288158 -0.035102 2.266982 8 1 0 -1.879012 -1.769710 2.031024 9 1 0 -3.022926 -1.184866 0.016986 10 1 0 -2.207109 0.308989 -1.622571 11 1 0 -0.165949 1.535626 0.305354 12 1 0 0.027052 1.277350 -1.530216 13 1 0 1.266689 -0.667395 -0.607119 14 1 0 0.347653 -2.031605 1.361432 15 1 0 0.668784 -0.556516 2.424583 16 1 0 1.622421 0.672740 0.611791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372199 0.000000 3 C 2.465894 1.395883 0.000000 4 C 3.029804 2.479198 1.373639 0.000000 5 C 2.941068 3.222284 2.892002 2.121169 0.000000 6 C 2.145928 2.907446 3.201351 2.957102 1.372487 7 H 3.147025 2.972282 2.195283 1.098982 2.173639 8 H 4.058685 3.398697 2.114992 1.102543 2.586247 9 H 3.404064 2.123617 1.107301 2.117827 3.784669 10 H 2.125102 1.106576 2.129300 3.422370 4.242797 11 H 1.099520 2.170509 2.892853 3.029735 2.788166 12 H 1.099228 2.133079 3.405380 4.075284 3.708291 13 H 2.401361 3.071825 3.556617 3.613250 2.174229 14 H 3.690144 3.672063 3.093094 2.327470 1.100402 15 H 3.579403 3.955636 3.527739 2.461203 1.104440 16 H 2.439901 3.536238 3.991649 3.689368 2.125411 6 7 8 9 10 6 C 0.000000 7 H 2.995389 0.000000 8 H 3.684970 1.847606 0.000000 9 H 4.170252 3.064941 2.388919 0.000000 10 H 3.825683 4.011420 4.216325 2.363326 0.000000 11 H 2.117449 2.752185 4.103384 3.955573 3.063962 12 H 2.610228 4.227413 5.059653 4.214109 2.436745 13 H 1.099334 3.897114 4.250921 4.365556 3.748565 14 H 2.175049 2.735311 2.339867 3.726300 4.572687 15 H 2.116100 2.031337 2.849208 4.451974 5.039773 16 H 1.104161 3.422304 4.498868 5.038229 4.448594 11 12 13 14 15 11 H 0.000000 12 H 1.863672 0.000000 13 H 2.781791 2.484118 0.000000 14 H 3.755559 4.406087 2.565324 0.000000 15 H 3.092728 4.406282 3.092087 1.846429 0.000000 16 H 2.009164 2.738421 1.846145 3.082285 2.388872 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 0.394426 -1.504050 0.338273 2 6 0 1.387970 -0.676978 -0.121893 3 6 0 1.343412 0.717798 -0.155137 4 6 0 0.331932 1.524934 0.305648 5 6 0 -1.547801 0.651128 -0.144271 6 6 0 -1.516810 -0.717699 -0.239513 7 1 0 -0.130667 1.446248 1.299414 8 1 0 0.238562 2.521265 -0.157176 9 1 0 2.148594 1.208302 -0.735829 10 1 0 2.267395 -1.148156 -0.600550 11 1 0 -0.153817 -1.305688 1.270489 12 1 0 0.345134 -2.535851 -0.037571 13 1 0 -1.431677 -1.246194 -1.199712 14 1 0 -1.565033 1.309742 -1.025642 15 1 0 -2.049224 1.080182 0.741322 16 1 0 -2.028040 -1.300647 0.546610 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3885492 3.6424476 2.1880854 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.6489826685 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000321 -0.000579 0.002077 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.131721955552 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 1.0062 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 0.002464105 0.005713781 0.007984838 2 6 -0.005126124 -0.001001595 0.001375824 3 6 -0.000977980 0.002116300 -0.004637739 4 6 0.000141245 0.004124421 0.007371493 5 6 0.008927560 -0.010069186 0.001493945 6 6 0.009776452 -0.007422937 -0.005455489 7 1 -0.004712323 0.005247913 -0.002690254 8 1 -0.001256983 0.001522732 0.003015208 9 1 0.002363945 -0.002918606 -0.001946674 10 1 0.003420537 -0.005320207 -0.002214078 11 1 -0.006783372 0.005885847 -0.000072895 12 1 -0.000739783 0.003450727 0.000733693 13 1 -0.003062609 -0.001920260 0.000603906 14 1 -0.000493836 0.000624553 -0.003996429 15 1 -0.002719399 -0.000943693 0.000541288 16 1 -0.001221435 0.000910211 -0.002106636 ------------------------------------------------------------------- Cartesian Forces: Max 0.010069186 RMS 0.004246404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007813537 RMS 0.001921782 Search for a saddle point. Step number 13 out of a maximum of 100 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 --- -0.04342 0.01345 0.01600 0.01822 0.02043 Eigenvalues --- 0.02222 0.03739 0.04271 0.04428 0.04780 Eigenvalues --- 0.05292 0.05725 0.05964 0.07324 0.08190 Eigenvalues --- 0.08639 0.08813 0.09406 0.10164 0.10566 Eigenvalues --- 0.10852 0.11555 0.12190 0.15644 0.15974 Eigenvalues --- 0.16008 0.17268 0.20057 0.34294 0.37000 Eigenvalues --- 0.37000 0.37003 0.37176 0.37198 0.37230 Eigenvalues --- 0.37230 0.37617 0.41927 0.50780 0.54297 Eigenvalues --- 0.57338 0.594871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D23 D26 D4 1 0.41265 0.40191 -0.24549 -0.24417 0.22188 A39 D3 A16 A37 A4 1 0.22145 0.21409 -0.20584 0.20535 -0.20229 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01242 -0.07300 0.00133 -0.04342 2 R2 -0.16215 0.40191 0.01123 0.01345 3 R3 0.00195 0.02614 0.00389 0.01600 4 R4 -0.00126 -0.00314 0.01194 0.01822 5 R5 -0.03221 0.08450 0.00385 0.02043 6 R6 -0.00158 0.00056 0.00544 0.02222 7 R7 -0.00185 -0.08539 -0.00015 0.03739 8 R8 -0.00161 -0.00059 0.00038 0.04271 9 R9 -0.19597 0.41265 -0.00068 0.04428 10 R10 0.02550 0.02169 -0.00020 0.04780 11 R11 -0.00141 -0.00690 -0.00028 0.05292 12 R12 0.02810 -0.08081 -0.00016 0.05725 13 R13 0.17730 -0.04257 0.00126 0.05964 14 R14 -0.00197 -0.00571 -0.00149 0.07324 15 R15 -0.00214 -0.00543 -0.00033 0.08190 16 R16 0.19624 -0.05411 -0.00099 0.08639 17 R17 -0.00192 -0.00403 0.00181 0.08813 18 R18 -0.00213 -0.00564 0.00107 0.09406 19 A1 -0.04134 0.03561 0.00098 0.10164 20 A2 0.06312 0.01806 -0.00105 0.10566 21 A3 -0.04993 0.02744 -0.00145 0.10852 22 A4 0.16650 -0.20229 -0.00028 0.11555 23 A5 0.00944 0.00967 0.00030 0.12190 24 A6 -0.05085 0.00066 -0.00072 0.15644 25 A7 0.03118 0.00323 0.00002 0.15974 26 A8 -0.01594 0.01374 -0.00080 0.16008 27 A9 -0.01464 -0.01757 0.00062 0.17268 28 A10 0.01505 0.00001 -0.00010 0.20057 29 A11 -0.00733 -0.01709 -0.00422 0.34294 30 A12 -0.00715 0.01740 0.00005 0.37000 31 A13 -0.02433 0.03365 0.00005 0.37000 32 A14 0.04648 0.01388 -0.00015 0.37003 33 A15 -0.04563 0.03827 0.00029 0.37176 34 A16 0.17162 -0.20584 0.00003 0.37198 35 A17 -0.02592 -0.00089 -0.00027 0.37230 36 A18 -0.04503 0.01263 -0.00016 0.37230 37 A19 0.02256 -0.03432 -0.00008 0.37617 38 A20 0.05852 -0.07375 0.00274 0.41927 39 A21 0.04364 -0.02651 0.00123 0.50780 40 A22 0.07232 -0.04545 0.00463 0.54297 41 A23 -0.01478 0.02302 0.00335 0.57338 42 A24 -0.04132 0.03485 -0.00079 0.59487 43 A25 0.01501 -0.06058 0.000001000.00000 44 A26 0.00987 -0.00215 0.000001000.00000 45 A27 -0.00433 0.00873 0.000001000.00000 46 A28 0.02724 -0.03011 0.000001000.00000 47 A29 0.05574 -0.07016 0.000001000.00000 48 A30 0.04330 -0.03145 0.000001000.00000 49 A31 0.09764 -0.03355 0.000001000.00000 50 A32 -0.02461 0.02233 0.000001000.00000 51 A33 -0.02727 0.03562 0.000001000.00000 52 A34 0.01470 -0.07365 0.000001000.00000 53 A35 -0.01486 0.00009 0.000001000.00000 54 A36 -0.00571 0.00210 0.000001000.00000 55 A37 -0.26475 0.20535 0.000001000.00000 56 A38 0.10888 -0.18396 0.000001000.00000 57 A39 -0.16697 0.22145 0.000001000.00000 58 D1 -0.03429 -0.00583 0.000001000.00000 59 D2 -0.03992 0.00196 0.000001000.00000 60 D3 -0.22951 0.21409 0.000001000.00000 61 D4 -0.23514 0.22188 0.000001000.00000 62 D5 -0.08860 0.05405 0.000001000.00000 63 D6 -0.09423 0.06183 0.000001000.00000 64 D7 0.04433 0.00506 0.000001000.00000 65 D8 0.05092 -0.01169 0.000001000.00000 66 D9 0.04666 -0.01140 0.000001000.00000 67 D10 0.15770 -0.02931 0.000001000.00000 68 D11 0.16429 -0.04606 0.000001000.00000 69 D12 0.16004 -0.04577 0.000001000.00000 70 D13 0.12025 -0.05261 0.000001000.00000 71 D14 0.12683 -0.06936 0.000001000.00000 72 D15 0.12258 -0.06907 0.000001000.00000 73 D16 0.03821 -0.07853 0.000001000.00000 74 D17 -0.09945 0.08178 0.000001000.00000 75 D18 -0.00032 0.01338 0.000001000.00000 76 D19 -0.00406 0.00946 0.000001000.00000 77 D20 0.00510 0.00741 0.000001000.00000 78 D21 0.00136 0.00349 0.000001000.00000 79 D22 0.02184 -0.01276 0.000001000.00000 80 D23 0.23850 -0.24549 0.000001000.00000 81 D24 0.10253 -0.06093 0.000001000.00000 82 D25 0.02564 -0.01144 0.000001000.00000 83 D26 0.24230 -0.24417 0.000001000.00000 84 D27 0.10633 -0.05961 0.000001000.00000 85 D28 -0.00993 -0.00844 0.000001000.00000 86 D29 -0.02752 0.01016 0.000001000.00000 87 D30 -0.02458 0.00423 0.000001000.00000 88 D31 -0.10972 0.03732 0.000001000.00000 89 D32 -0.12732 0.05592 0.000001000.00000 90 D33 -0.12437 0.04999 0.000001000.00000 91 D34 -0.09124 0.05323 0.000001000.00000 92 D35 -0.10883 0.07183 0.000001000.00000 93 D36 -0.10589 0.06590 0.000001000.00000 94 D37 -0.00840 -0.00325 0.000001000.00000 95 D38 -0.08869 0.09951 0.000001000.00000 96 D39 0.04863 -0.04280 0.000001000.00000 97 D40 0.00489 -0.00552 0.000001000.00000 98 D41 -0.10561 0.12461 0.000001000.00000 99 D42 0.03171 -0.01770 0.000001000.00000 100 D43 0.07750 -0.11336 0.000001000.00000 101 D44 0.10771 -0.14072 0.000001000.00000 102 D45 -0.00278 -0.01059 0.000001000.00000 103 D46 0.13453 -0.15290 0.000001000.00000 104 D47 -0.05381 0.03221 0.000001000.00000 105 D48 -0.02360 0.00485 0.000001000.00000 106 D49 -0.13410 0.13498 0.000001000.00000 107 D50 0.00322 -0.00733 0.000001000.00000 108 D51 0.11604 -0.00399 0.000001000.00000 109 D52 0.19259 -0.07322 0.000001000.00000 110 D53 0.17657 -0.05251 0.000001000.00000 RFO step: Lambda0=4.085716191D-05 Lambda=-1.18771960D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.653 Iteration 1 RMS(Cart)= 0.04546139 RMS(Int)= 0.00138289 Iteration 2 RMS(Cart)= 0.00172147 RMS(Int)= 0.00063862 Iteration 3 RMS(Cart)= 0.00000211 RMS(Int)= 0.00063862 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59308 0.00221 0.00000 0.00004 0.00028 2.59336 R2 4.05522 0.00094 0.00000 0.00676 0.00681 4.06202 R3 2.07779 -0.00162 0.00000 -0.00235 -0.00183 2.07596 R4 2.07724 -0.00005 0.00000 0.00161 0.00161 2.07885 R5 2.63784 -0.00423 0.00000 -0.00952 -0.00946 2.62838 R6 2.09112 0.00010 0.00000 0.00157 0.00157 2.09269 R7 2.59580 0.00271 0.00000 0.00103 0.00088 2.59668 R8 2.09250 0.00036 0.00000 0.00153 0.00153 2.09402 R9 4.00843 0.00187 0.00000 0.01040 0.00983 4.01826 R10 2.07677 -0.00141 0.00000 -0.00060 0.00002 2.07679 R11 2.08350 0.00025 0.00000 0.00067 0.00067 2.08417 R12 2.59362 0.00312 0.00000 -0.00069 -0.00078 2.59285 R13 4.10758 0.00629 0.00000 0.15579 0.15560 4.26318 R14 2.07946 -0.00040 0.00000 -0.00326 -0.00326 2.07620 R15 2.08709 -0.00027 0.00000 -0.00309 -0.00309 2.08400 R16 4.00140 0.00781 0.00000 0.17627 0.17636 4.17776 R17 2.07744 -0.00044 0.00000 -0.00337 -0.00337 2.07407 R18 2.08656 -0.00040 0.00000 -0.00388 -0.00388 2.08268 A1 1.91103 -0.00226 0.00000 -0.05014 -0.05264 1.85839 A2 2.13721 0.00076 0.00000 0.03466 0.03639 2.17360 A3 2.07552 -0.00024 0.00000 -0.01665 -0.01744 2.05809 A4 1.28500 0.00365 0.00000 0.08462 0.08547 1.37047 A5 1.78438 -0.00066 0.00000 -0.00523 -0.00509 1.77929 A6 2.02291 -0.00061 0.00000 -0.02362 -0.02458 1.99833 A7 2.19831 0.00060 0.00000 0.00458 0.00358 2.20188 A8 2.05312 -0.00040 0.00000 -0.00420 -0.00390 2.04922 A9 2.02698 -0.00029 0.00000 -0.00303 -0.00269 2.02429 A10 2.21760 0.00022 0.00000 -0.00561 -0.00695 2.21065 A11 2.01739 -0.00021 0.00000 0.00025 0.00086 2.01825 A12 2.03876 -0.00006 0.00000 0.00401 0.00467 2.04343 A13 1.91700 -0.00227 0.00000 -0.04802 -0.05005 1.86696 A14 2.17878 -0.00013 0.00000 0.00662 0.00765 2.18643 A15 2.04040 0.00019 0.00000 -0.00108 -0.00157 2.03883 A16 1.35849 0.00256 0.00000 0.07417 0.07498 1.43347 A17 1.78051 -0.00038 0.00000 -0.01018 -0.00999 1.77051 A18 1.99176 0.00007 0.00000 -0.00969 -0.01005 1.98172 A19 1.98838 -0.00046 0.00000 0.00160 0.00069 1.98907 A20 1.50796 0.00061 0.00000 0.00585 0.00671 1.51467 A21 1.64308 -0.00132 0.00000 -0.03451 -0.03464 1.60844 A22 1.97816 -0.00132 0.00000 -0.01799 -0.01824 1.95993 A23 2.14325 -0.00018 0.00000 0.00131 0.00104 2.14429 A24 2.04131 0.00030 0.00000 0.00525 0.00538 2.04668 A25 1.89995 0.00061 0.00000 0.00903 0.00879 1.90875 A26 1.18243 -0.00007 0.00000 -0.01533 -0.01464 1.16778 A27 1.98517 0.00049 0.00000 0.00666 0.00652 1.99170 A28 1.94646 -0.00057 0.00000 -0.00587 -0.00618 1.94028 A29 1.56083 0.00067 0.00000 0.00938 0.01011 1.57094 A30 1.59801 -0.00111 0.00000 -0.02528 -0.02588 1.57212 A31 1.81522 -0.00071 0.00000 -0.00139 -0.00145 1.81377 A32 2.14340 0.00001 0.00000 0.00557 0.00529 2.14869 A33 2.05634 0.00008 0.00000 -0.00160 -0.00151 2.05482 A34 2.02586 0.00004 0.00000 -0.00323 -0.00348 2.02238 A35 1.20650 -0.00017 0.00000 -0.02050 -0.01994 1.18656 A36 1.98657 0.00040 0.00000 0.00607 0.00603 1.99260 A37 2.40628 0.00158 0.00000 0.00004 0.00010 2.40638 A38 4.91988 0.00241 0.00000 0.07111 0.07117 4.99105 A39 1.33506 -0.00270 0.00000 -0.07294 -0.07256 1.26250 D1 0.67254 0.00440 0.00000 0.08668 0.08596 0.75850 D2 -2.35968 0.00541 0.00000 0.11713 0.11635 -2.24333 D3 -0.76860 0.00110 0.00000 0.00410 0.00465 -0.76396 D4 2.48236 0.00210 0.00000 0.03455 0.03504 2.51740 D5 2.71285 0.00155 0.00000 0.02838 0.02909 2.74194 D6 -0.31937 0.00256 0.00000 0.05884 0.05948 -0.25989 D7 -0.67626 -0.00311 0.00000 -0.06467 -0.06356 -0.73982 D8 1.51147 -0.00293 0.00000 -0.05560 -0.05457 1.45690 D9 -2.78526 -0.00252 0.00000 -0.04931 -0.04843 -2.83369 D10 1.40581 -0.00111 0.00000 -0.00026 -0.00054 1.40527 D11 -2.68965 -0.00093 0.00000 0.00881 0.00845 -2.68120 D12 -0.70319 -0.00051 0.00000 0.01509 0.01459 -0.68859 D13 -2.89266 -0.00120 0.00000 -0.01470 -0.01437 -2.90704 D14 -0.70494 -0.00103 0.00000 -0.00563 -0.00538 -0.71031 D15 1.28153 -0.00061 0.00000 0.00065 0.00076 1.28229 D16 1.79808 -0.00068 0.00000 -0.01580 -0.01405 1.78403 D17 -1.67387 -0.00107 0.00000 -0.03857 -0.03697 -1.71084 D18 0.04552 -0.00037 0.00000 -0.00349 -0.00339 0.04213 D19 -2.94320 0.00004 0.00000 0.00705 0.00720 -2.93600 D20 3.07919 -0.00138 0.00000 -0.03362 -0.03348 3.04571 D21 0.09047 -0.00097 0.00000 -0.02308 -0.02289 0.06758 D22 -0.68195 -0.00372 0.00000 -0.08352 -0.08300 -0.76495 D23 0.86697 -0.00208 0.00000 -0.02035 -0.02059 0.84638 D24 -2.69861 -0.00168 0.00000 -0.03438 -0.03415 -2.73275 D25 2.30514 -0.00414 0.00000 -0.09447 -0.09404 2.21111 D26 -2.42912 -0.00251 0.00000 -0.03130 -0.03163 -2.46075 D27 0.28849 -0.00211 0.00000 -0.04533 -0.04519 0.24331 D28 0.47779 0.00282 0.00000 0.07265 0.07188 0.54966 D29 -1.69451 0.00282 0.00000 0.06793 0.06721 -1.62729 D30 2.60646 0.00225 0.00000 0.05967 0.05903 2.66549 D31 -1.66753 0.00217 0.00000 0.04297 0.04314 -1.62439 D32 2.44336 0.00217 0.00000 0.03825 0.03848 2.48183 D33 0.46114 0.00160 0.00000 0.02999 0.03030 0.49143 D34 2.65342 0.00167 0.00000 0.04102 0.04104 2.69446 D35 0.48113 0.00167 0.00000 0.03630 0.03637 0.51750 D36 -1.50109 0.00111 0.00000 0.02803 0.02819 -1.47290 D37 0.12002 0.00006 0.00000 -0.00372 -0.00360 0.11642 D38 -1.69469 -0.00039 0.00000 -0.01477 -0.01521 -1.70989 D39 1.93440 -0.00166 0.00000 -0.04000 -0.04051 1.89389 D40 0.08570 0.00015 0.00000 0.00050 0.00059 0.08629 D41 -2.26011 0.00089 0.00000 0.00162 0.00243 -2.25768 D42 1.36897 -0.00038 0.00000 -0.02361 -0.02287 1.34610 D43 1.89647 0.00042 0.00000 0.00600 0.00645 1.90291 D44 2.42758 -0.00077 0.00000 -0.00616 -0.00701 2.42057 D45 0.08176 -0.00003 0.00000 -0.00504 -0.00516 0.07660 D46 -2.57234 -0.00130 0.00000 -0.03027 -0.03046 -2.60280 D47 -1.77050 0.00188 0.00000 0.03635 0.03709 -1.73341 D48 -1.23938 0.00069 0.00000 0.02419 0.02364 -1.21575 D49 2.69798 0.00143 0.00000 0.02531 0.02548 2.72347 D50 0.04388 0.00016 0.00000 0.00008 0.00018 0.04406 D51 -1.90172 -0.00039 0.00000 0.00560 0.00578 -1.89594 D52 0.50770 -0.00105 0.00000 0.00927 0.00876 0.51646 D53 2.37760 -0.00067 0.00000 0.00891 0.00880 2.38640 Item Value Threshold Converged? Maximum Force 0.007814 0.000450 NO RMS Force 0.001922 0.000300 NO Maximum Displacement 0.155313 0.001800 NO RMS Displacement 0.046277 0.001200 NO Predicted change in Energy=-6.265602D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479740 1.024252 -0.556764 2 6 0 -1.624376 0.273239 -0.652273 3 6 0 -2.138200 -0.568012 0.328962 4 6 0 -1.625522 -0.769244 1.587859 5 6 0 0.480647 -0.970158 1.375392 6 6 0 1.008050 -0.242997 0.338245 7 1 0 -1.327399 0.025278 2.286173 8 1 0 -1.886726 -1.718121 2.085638 9 1 0 -2.953444 -1.243734 0.002343 10 1 0 -2.124921 0.230016 -1.639153 11 1 0 -0.192933 1.613076 0.325191 12 1 0 0.014382 1.331147 -1.490488 13 1 0 1.230969 -0.676169 -0.645265 14 1 0 0.309165 -2.053800 1.317040 15 1 0 0.661235 -0.596924 2.397284 16 1 0 1.613900 0.642860 0.588934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372347 0.000000 3 C 2.463799 1.390877 0.000000 4 C 3.021400 2.470822 1.374102 0.000000 5 C 2.938237 3.176252 2.848701 2.126372 0.000000 6 C 2.149530 2.859596 3.163007 2.962123 1.372075 7 H 3.130298 2.963805 2.200014 1.098992 2.255980 8 H 4.059866 3.395658 2.114687 1.102895 2.582316 9 H 3.402290 2.120413 1.108108 2.121881 3.708516 10 H 2.123440 1.107405 2.123794 3.414898 4.161356 11 H 1.098552 2.190806 2.922537 3.053210 2.868750 12 H 1.100082 2.123041 3.398648 4.071505 3.704952 13 H 2.413667 3.009056 3.508862 3.626989 2.175423 14 H 3.688891 3.609970 3.028772 2.338042 1.098678 15 H 3.557588 3.909091 3.480751 2.431896 1.102805 16 H 2.416901 3.487642 3.951209 3.672295 2.122406 6 7 8 9 10 6 C 0.000000 7 H 3.052985 0.000000 8 H 3.689052 1.841874 0.000000 9 H 4.099725 3.077383 2.388106 0.000000 10 H 3.734883 4.010753 4.210231 2.356459 0.000000 11 H 2.210777 2.766508 4.130978 3.985727 3.082869 12 H 2.609515 4.215310 5.069608 4.203159 2.410644 13 H 1.097553 3.953556 4.273584 4.272100 3.615381 14 H 2.173819 2.817823 2.350608 3.609606 4.458662 15 H 2.117826 2.086659 2.801127 4.384063 4.973863 16 H 1.102108 3.451561 4.479815 4.976340 4.371909 11 12 13 14 15 11 H 0.000000 12 H 1.849096 0.000000 13 H 2.865296 2.494755 0.000000 14 H 3.831690 4.407605 2.568702 0.000000 15 H 3.147581 4.387556 3.096446 1.847531 0.000000 16 H 2.067734 2.712230 1.846543 3.082929 2.390558 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 0.378519 -1.503037 0.383585 2 6 0 1.347955 -0.690779 -0.149114 3 6 0 1.326467 0.699532 -0.182447 4 6 0 0.359286 1.518106 0.349205 5 6 0 -1.522017 0.669968 -0.163453 6 6 0 -1.509641 -0.698942 -0.255762 7 1 0 -0.051561 1.438036 1.365362 8 1 0 0.269231 2.528323 -0.084074 9 1 0 2.091336 1.175528 -0.827665 10 1 0 2.165859 -1.177084 -0.715583 11 1 0 -0.121440 -1.327520 1.345901 12 1 0 0.318920 -2.539951 0.021043 13 1 0 -1.415232 -1.234745 -1.208980 14 1 0 -1.508601 1.326950 -1.043957 15 1 0 -2.009450 1.112288 0.721387 16 1 0 -2.022472 -1.270916 0.534485 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3333679 3.7049543 2.2306267 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.8238117939 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.000195 -0.002918 0.006611 Ang= -0.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.125203592818 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 1.0059 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 0.003975865 0.004807631 0.004607944 2 6 -0.003282083 0.001884174 -0.002513669 3 6 -0.003230067 -0.000967270 -0.000466792 4 6 -0.000449089 0.002255427 0.006684403 5 6 0.004904857 -0.007737506 0.002891220 6 6 0.006166523 -0.002604429 -0.004611727 7 1 -0.001544395 0.004383216 -0.004430192 8 1 -0.001070828 0.001286335 0.002695753 9 1 0.002459177 -0.002230296 -0.001008308 10 1 0.003025063 -0.003796128 -0.001348524 11 1 -0.006355496 0.001582252 0.001760035 12 1 -0.000008697 0.003150093 0.000122623 13 1 -0.002674660 -0.002406039 0.000060890 14 1 -0.000343621 -0.000232633 -0.003783760 15 1 -0.001585023 -0.000973635 0.001251695 16 1 0.000012473 0.001598807 -0.001911590 ------------------------------------------------------------------- Cartesian Forces: Max 0.007737506 RMS 0.003175526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004688587 RMS 0.001467321 Search for a saddle point. Step number 14 out of a maximum of 100 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 --- -0.04288 0.01147 0.01602 0.01704 0.02063 Eigenvalues --- 0.02245 0.03885 0.04366 0.04731 0.04777 Eigenvalues --- 0.05454 0.05812 0.05987 0.07405 0.08009 Eigenvalues --- 0.08329 0.08646 0.09075 0.09990 0.10553 Eigenvalues --- 0.10630 0.11422 0.12095 0.15588 0.15939 Eigenvalues --- 0.15984 0.17174 0.19842 0.34166 0.37000 Eigenvalues --- 0.37000 0.37003 0.37176 0.37197 0.37230 Eigenvalues --- 0.37230 0.37610 0.41828 0.50571 0.54413 Eigenvalues --- 0.57518 0.595771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D23 D26 D4 1 0.41131 0.40004 -0.25252 -0.25237 0.23179 D3 A37 A39 A16 A4 1 0.21851 0.20310 0.20227 -0.19555 -0.18985 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01385 -0.07325 0.00322 -0.04288 2 R2 -0.15892 0.40004 0.01132 0.01147 3 R3 0.00514 0.02449 0.00307 0.01602 4 R4 -0.00126 -0.00258 0.00526 0.01704 5 R5 -0.03194 0.08472 0.00143 0.02063 6 R6 -0.00157 0.00074 0.00085 0.02245 7 R7 -0.00288 -0.08541 0.00013 0.03885 8 R8 -0.00160 -0.00060 0.00010 0.04366 9 R9 -0.19639 0.41131 0.00006 0.04731 10 R10 0.02592 0.02082 -0.00021 0.04777 11 R11 -0.00138 -0.00683 -0.00039 0.05454 12 R12 0.02820 -0.08070 -0.00012 0.05812 13 R13 0.17219 -0.01147 0.00089 0.05987 14 R14 -0.00187 -0.00607 -0.00143 0.07405 15 R15 -0.00204 -0.00579 -0.00062 0.08009 16 R16 0.19035 -0.01871 -0.00003 0.08329 17 R17 -0.00182 -0.00444 0.00157 0.08646 18 R18 -0.00201 -0.00600 0.00099 0.09075 19 A1 -0.04441 0.02930 0.00045 0.09990 20 A2 0.06604 0.02230 -0.00243 0.10553 21 A3 -0.05219 0.02754 -0.00167 0.10630 22 A4 0.16561 -0.18985 0.00086 0.11422 23 A5 0.00946 0.01030 0.00051 0.12095 24 A6 -0.05378 -0.00105 -0.00085 0.15588 25 A7 0.03609 0.00183 0.00029 0.15939 26 A8 -0.01833 0.01385 -0.00139 0.15984 27 A9 -0.01669 -0.01703 0.00038 0.17174 28 A10 0.01728 -0.00239 0.00001 0.19842 29 A11 -0.00831 -0.01605 0.00099 0.34166 30 A12 -0.00821 0.01863 -0.00013 0.37000 31 A13 -0.02500 0.02655 0.00001 0.37000 32 A14 0.04967 0.01356 -0.00019 0.37003 33 A15 -0.04775 0.04029 -0.00017 0.37176 34 A16 0.17272 -0.19555 -0.00022 0.37197 35 A17 -0.02986 -0.00031 -0.00005 0.37230 36 A18 -0.04747 0.01269 -0.00018 0.37230 37 A19 0.02261 -0.03444 0.00091 0.37610 38 A20 0.06013 -0.07523 0.00125 0.41828 39 A21 0.04200 -0.03012 0.00021 0.50571 40 A22 0.07237 -0.04864 0.00508 0.54413 41 A23 -0.01500 0.02274 0.00303 0.57518 42 A24 -0.03953 0.03465 -0.00043 0.59577 43 A25 0.01486 -0.05749 0.000001000.00000 44 A26 0.01147 -0.00869 0.000001000.00000 45 A27 -0.00276 0.00810 0.000001000.00000 46 A28 0.03051 -0.03079 0.000001000.00000 47 A29 0.05679 -0.07233 0.000001000.00000 48 A30 0.03973 -0.03294 0.000001000.00000 49 A31 0.09951 -0.03389 0.000001000.00000 50 A32 -0.02481 0.02290 0.000001000.00000 51 A33 -0.02573 0.03460 0.000001000.00000 52 A34 0.01140 -0.07093 0.000001000.00000 53 A35 -0.01147 -0.00856 0.000001000.00000 54 A36 -0.00476 0.00172 0.000001000.00000 55 A37 -0.26424 0.20310 0.000001000.00000 56 A38 0.10752 -0.16992 0.000001000.00000 57 A39 -0.16033 0.20227 0.000001000.00000 58 D1 -0.03618 0.00833 0.000001000.00000 59 D2 -0.04404 0.02161 0.000001000.00000 60 D3 -0.22928 0.21851 0.000001000.00000 61 D4 -0.23714 0.23179 0.000001000.00000 62 D5 -0.08466 0.05733 0.000001000.00000 63 D6 -0.09252 0.07062 0.000001000.00000 64 D7 0.04676 -0.00392 0.000001000.00000 65 D8 0.05494 -0.02174 0.000001000.00000 66 D9 0.05030 -0.02016 0.000001000.00000 67 D10 0.15454 -0.02406 0.000001000.00000 68 D11 0.16273 -0.04188 0.000001000.00000 69 D12 0.15808 -0.04030 0.000001000.00000 70 D13 0.12170 -0.05380 0.000001000.00000 71 D14 0.12989 -0.07162 0.000001000.00000 72 D15 0.12524 -0.07004 0.000001000.00000 73 D16 0.05149 -0.09105 0.000001000.00000 74 D17 -0.08952 0.07037 0.000001000.00000 75 D18 -0.00053 0.01380 0.000001000.00000 76 D19 -0.00512 0.01081 0.000001000.00000 77 D20 0.00704 0.00284 0.000001000.00000 78 D21 0.00245 -0.00015 0.000001000.00000 79 D22 0.02220 -0.02790 0.000001000.00000 80 D23 0.24008 -0.25252 0.000001000.00000 81 D24 0.10218 -0.06733 0.000001000.00000 82 D25 0.02688 -0.02775 0.000001000.00000 83 D26 0.24476 -0.25237 0.000001000.00000 84 D27 0.10687 -0.06718 0.000001000.00000 85 D28 -0.01226 0.00466 0.000001000.00000 86 D29 -0.03106 0.02520 0.000001000.00000 87 D30 -0.02738 0.01696 0.000001000.00000 88 D31 -0.11073 0.04318 0.000001000.00000 89 D32 -0.12953 0.06372 0.000001000.00000 90 D33 -0.12585 0.05548 0.000001000.00000 91 D34 -0.09210 0.06182 0.000001000.00000 92 D35 -0.11090 0.08236 0.000001000.00000 93 D36 -0.10722 0.07412 0.000001000.00000 94 D37 -0.00717 -0.00527 0.000001000.00000 95 D38 -0.09180 0.10123 0.000001000.00000 96 D39 0.04786 -0.04758 0.000001000.00000 97 D40 0.00418 -0.00555 0.000001000.00000 98 D41 -0.10382 0.12072 0.000001000.00000 99 D42 0.03585 -0.02810 0.000001000.00000 100 D43 0.08110 -0.11801 0.000001000.00000 101 D44 0.10446 -0.13777 0.000001000.00000 102 D45 -0.00353 -0.01150 0.000001000.00000 103 D46 0.13613 -0.16032 0.000001000.00000 104 D47 -0.05180 0.03498 0.000001000.00000 105 D48 -0.02844 0.01522 0.000001000.00000 106 D49 -0.13643 0.14149 0.000001000.00000 107 D50 0.00323 -0.00733 0.000001000.00000 108 D51 0.11470 -0.00148 0.000001000.00000 109 D52 0.18946 -0.06749 0.000001000.00000 110 D53 0.17650 -0.04939 0.000001000.00000 RFO step: Lambda0=2.407553354D-04 Lambda=-8.31185996D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.657 Iteration 1 RMS(Cart)= 0.04680927 RMS(Int)= 0.00131844 Iteration 2 RMS(Cart)= 0.00159994 RMS(Int)= 0.00062651 Iteration 3 RMS(Cart)= 0.00000168 RMS(Int)= 0.00062650 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59336 0.00219 0.00000 0.00676 0.00680 2.60016 R2 4.06202 0.00026 0.00000 -0.02849 -0.02803 4.03399 R3 2.07596 -0.00123 0.00000 -0.00436 -0.00342 2.07254 R4 2.07885 0.00077 0.00000 0.00474 0.00474 2.08359 R5 2.62838 0.00136 0.00000 0.00723 0.00710 2.63548 R6 2.09269 -0.00002 0.00000 0.00092 0.00092 2.09361 R7 2.59668 0.00213 0.00000 0.00783 0.00765 2.60432 R8 2.09402 -0.00015 0.00000 -0.00021 -0.00021 2.09381 R9 4.01826 0.00150 0.00000 -0.02142 -0.02146 3.99680 R10 2.07679 -0.00125 0.00000 -0.00261 -0.00165 2.07514 R11 2.08417 0.00036 0.00000 0.00168 0.00168 2.08585 R12 2.59285 0.00393 0.00000 0.00801 0.00812 2.60096 R13 4.26318 0.00363 0.00000 0.14421 0.14362 4.40680 R14 2.07620 0.00048 0.00000 0.00003 0.00003 2.07623 R15 2.08400 0.00057 0.00000 0.00021 0.00021 2.08421 R16 4.17776 0.00469 0.00000 0.16393 0.16332 4.34109 R17 2.07407 0.00035 0.00000 -0.00059 -0.00059 2.07348 R18 2.08268 0.00086 0.00000 0.00099 0.00099 2.08367 A1 1.85839 -0.00143 0.00000 -0.04898 -0.05140 1.80699 A2 2.17360 -0.00009 0.00000 0.01898 0.02015 2.19375 A3 2.05809 0.00004 0.00000 -0.01325 -0.01391 2.04418 A4 1.37047 0.00244 0.00000 0.09612 0.09707 1.46754 A5 1.77929 -0.00056 0.00000 -0.00601 -0.00583 1.77346 A6 1.99833 -0.00006 0.00000 -0.01715 -0.01818 1.98015 A7 2.20188 -0.00031 0.00000 -0.00556 -0.00668 2.19520 A8 2.04922 -0.00017 0.00000 -0.00244 -0.00197 2.04724 A9 2.02429 0.00040 0.00000 0.00572 0.00617 2.03046 A10 2.21065 -0.00024 0.00000 -0.01265 -0.01394 2.19670 A11 2.01825 0.00043 0.00000 0.00853 0.00909 2.02734 A12 2.04343 -0.00025 0.00000 0.00266 0.00328 2.04671 A13 1.86696 -0.00153 0.00000 -0.04754 -0.04970 1.81726 A14 2.18643 -0.00030 0.00000 0.00069 0.00166 2.18809 A15 2.03883 0.00008 0.00000 -0.00323 -0.00381 2.03501 A16 1.43347 0.00143 0.00000 0.08453 0.08541 1.51888 A17 1.77051 -0.00016 0.00000 -0.01037 -0.01003 1.76048 A18 1.98172 0.00040 0.00000 -0.00657 -0.00704 1.97467 A19 1.98907 -0.00037 0.00000 0.00022 -0.00074 1.98833 A20 1.51467 0.00065 0.00000 0.01923 0.02029 1.53496 A21 1.60844 -0.00096 0.00000 -0.03109 -0.03146 1.57697 A22 1.95993 -0.00135 0.00000 -0.02449 -0.02461 1.93532 A23 2.14429 -0.00013 0.00000 -0.00099 -0.00117 2.14312 A24 2.04668 0.00002 0.00000 0.00146 0.00152 2.04820 A25 1.90875 0.00082 0.00000 0.02339 0.02292 1.93167 A26 1.16778 0.00011 0.00000 -0.00885 -0.00802 1.15976 A27 1.99170 0.00046 0.00000 0.00483 0.00498 1.99668 A28 1.94028 -0.00012 0.00000 -0.00236 -0.00302 1.93725 A29 1.57094 0.00033 0.00000 0.01632 0.01728 1.58823 A30 1.57212 -0.00082 0.00000 -0.02122 -0.02179 1.55033 A31 1.81377 -0.00067 0.00000 -0.00529 -0.00543 1.80834 A32 2.14869 0.00004 0.00000 0.00183 0.00171 2.15040 A33 2.05482 -0.00015 0.00000 -0.00426 -0.00419 2.05064 A34 2.02238 0.00010 0.00000 0.00677 0.00633 2.02871 A35 1.18656 0.00011 0.00000 -0.01089 -0.01015 1.17641 A36 1.99260 0.00039 0.00000 0.00553 0.00559 1.99819 A37 2.40638 0.00230 0.00000 0.00122 0.00128 2.40766 A38 4.99105 0.00166 0.00000 0.08351 0.08335 5.07439 A39 1.26250 -0.00177 0.00000 -0.08395 -0.08328 1.17922 D1 0.75850 0.00313 0.00000 0.08511 0.08438 0.84288 D2 -2.24333 0.00381 0.00000 0.10498 0.10446 -2.13887 D3 -0.76396 0.00108 0.00000 -0.00622 -0.00635 -0.77030 D4 2.51740 0.00176 0.00000 0.01366 0.01374 2.53114 D5 2.74194 0.00144 0.00000 0.03551 0.03560 2.77755 D6 -0.25989 0.00212 0.00000 0.05539 0.05569 -0.20420 D7 -0.73982 -0.00222 0.00000 -0.05897 -0.05838 -0.79820 D8 1.45690 -0.00205 0.00000 -0.04980 -0.04900 1.40790 D9 -2.83369 -0.00166 0.00000 -0.04427 -0.04364 -2.87732 D10 1.40527 -0.00170 0.00000 -0.01545 -0.01594 1.38933 D11 -2.68120 -0.00153 0.00000 -0.00628 -0.00656 -2.68775 D12 -0.68859 -0.00114 0.00000 -0.00075 -0.00120 -0.68979 D13 -2.90704 -0.00134 0.00000 -0.01851 -0.01841 -2.92545 D14 -0.71031 -0.00117 0.00000 -0.00935 -0.00903 -0.71934 D15 1.28229 -0.00078 0.00000 -0.00381 -0.00367 1.27861 D16 1.78403 -0.00012 0.00000 0.00282 0.00370 1.78772 D17 -1.71084 -0.00044 0.00000 -0.03724 -0.03650 -1.74734 D18 0.04213 -0.00038 0.00000 -0.00979 -0.00977 0.03236 D19 -2.93600 0.00009 0.00000 0.00066 0.00102 -2.93498 D20 3.04571 -0.00110 0.00000 -0.02998 -0.03024 3.01547 D21 0.06758 -0.00063 0.00000 -0.01953 -0.01945 0.04813 D22 -0.76495 -0.00252 0.00000 -0.07648 -0.07572 -0.84068 D23 0.84638 -0.00191 0.00000 -0.00318 -0.00306 0.84332 D24 -2.73275 -0.00133 0.00000 -0.02969 -0.02925 -2.76201 D25 2.21111 -0.00294 0.00000 -0.08661 -0.08617 2.12494 D26 -2.46075 -0.00233 0.00000 -0.01330 -0.01350 -2.47425 D27 0.24331 -0.00175 0.00000 -0.03981 -0.03970 0.20361 D28 0.54966 0.00243 0.00000 0.07833 0.07791 0.62757 D29 -1.62729 0.00234 0.00000 0.06974 0.06907 -1.55823 D30 2.66549 0.00182 0.00000 0.06320 0.06274 2.72823 D31 -1.62439 0.00242 0.00000 0.05635 0.05678 -1.56761 D32 2.48183 0.00233 0.00000 0.04775 0.04794 2.52978 D33 0.49143 0.00181 0.00000 0.04121 0.04161 0.53304 D34 2.69446 0.00177 0.00000 0.04871 0.04890 2.74335 D35 0.51750 0.00168 0.00000 0.04011 0.04006 0.55756 D36 -1.47290 0.00116 0.00000 0.03357 0.03373 -1.43917 D37 0.11642 -0.00019 0.00000 -0.01111 -0.01108 0.10534 D38 -1.70989 -0.00056 0.00000 -0.03192 -0.03264 -1.74253 D39 1.89389 -0.00135 0.00000 -0.04099 -0.04183 1.85206 D40 0.08629 -0.00012 0.00000 -0.00720 -0.00709 0.07920 D41 -2.25768 0.00046 0.00000 -0.01336 -0.01230 -2.26998 D42 1.34610 -0.00033 0.00000 -0.02243 -0.02149 1.32461 D43 1.90291 0.00032 0.00000 0.01407 0.01474 1.91765 D44 2.42057 -0.00063 0.00000 -0.00057 -0.00161 2.41896 D45 0.07660 -0.00005 0.00000 -0.00674 -0.00682 0.06978 D46 -2.60280 -0.00084 0.00000 -0.01581 -0.01601 -2.61881 D47 -1.73341 0.00126 0.00000 0.02763 0.02857 -1.70484 D48 -1.21575 0.00032 0.00000 0.01299 0.01222 -1.20353 D49 2.72347 0.00089 0.00000 0.00683 0.00701 2.73047 D50 0.04406 0.00011 0.00000 -0.00225 -0.00219 0.04188 D51 -1.89594 -0.00120 0.00000 -0.00884 -0.00865 -1.90459 D52 0.51646 -0.00173 0.00000 -0.00533 -0.00586 0.51060 D53 2.38640 -0.00127 0.00000 -0.00503 -0.00512 2.38128 Item Value Threshold Converged? Maximum Force 0.004689 0.000450 NO RMS Force 0.001467 0.000300 NO Maximum Displacement 0.173774 0.001800 NO RMS Displacement 0.047583 0.001200 NO Predicted change in Energy=-4.257099D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478175 1.054433 -0.516936 2 6 0 -1.591704 0.256647 -0.646634 3 6 0 -2.111777 -0.583630 0.337474 4 6 0 -1.620050 -0.729943 1.616572 5 6 0 0.459607 -1.000132 1.342140 6 6 0 0.986453 -0.262210 0.306621 7 1 0 -1.365319 0.092949 2.297619 8 1 0 -1.883442 -1.663376 2.143516 9 1 0 -2.886138 -1.303407 0.005890 10 1 0 -2.032963 0.160680 -1.658319 11 1 0 -0.237578 1.681239 0.350284 12 1 0 0.016030 1.382688 -1.446299 13 1 0 1.194661 -0.682151 -0.685464 14 1 0 0.269410 -2.079625 1.267008 15 1 0 0.648522 -0.641054 2.367714 16 1 0 1.597551 0.617603 0.567934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375948 0.000000 3 C 2.466155 1.394636 0.000000 4 C 3.006615 2.469062 1.378149 0.000000 5 C 2.925207 3.121313 2.791925 2.115016 0.000000 6 C 2.134697 2.797286 3.115011 2.954422 1.376370 7 H 3.103739 2.957478 2.203890 1.098119 2.331979 8 H 4.054536 3.399491 2.116548 1.103785 2.563586 9 H 3.410432 2.129581 1.107999 2.127472 3.615460 10 H 2.125775 1.107892 2.131525 3.418862 4.069785 11 H 1.096742 2.203852 2.939799 3.054262 2.942719 12 H 1.102591 2.119491 3.402325 4.064622 3.694589 13 H 2.417128 2.940525 3.462462 3.636517 2.180045 14 H 3.682887 3.547385 2.961770 2.348169 1.098692 15 H 3.530627 3.861447 3.427014 2.391346 1.102918 16 H 2.382520 3.431736 3.905789 3.642592 2.124000 6 7 8 9 10 6 C 0.000000 7 H 3.101781 0.000000 8 H 3.684257 1.837628 0.000000 9 H 4.021380 3.084595 2.388393 0.000000 10 H 3.627217 4.012454 4.219418 2.375089 0.000000 11 H 2.297205 2.754375 4.136544 4.005195 3.093541 12 H 2.592324 4.193862 5.076739 4.212664 2.395126 13 H 1.097240 4.006628 4.294258 4.185314 3.474820 14 H 2.177037 2.907675 2.361419 3.485744 4.344816 15 H 2.122692 2.144582 2.739754 4.302412 4.903273 16 H 1.102631 3.470687 4.450015 4.910157 4.283178 11 12 13 14 15 11 H 0.000000 12 H 1.838793 0.000000 13 H 2.951219 2.496318 0.000000 14 H 3.904038 4.406115 2.573163 0.000000 15 H 3.201287 4.363745 3.101911 1.850612 0.000000 16 H 2.132226 2.672770 1.850051 3.086697 2.392505 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 0.344365 -1.501676 0.425835 2 6 0 1.299281 -0.718579 -0.180900 3 6 0 1.311799 0.675684 -0.210639 4 6 0 0.390456 1.504400 0.392398 5 6 0 -1.479868 0.702308 -0.183644 6 6 0 -1.496291 -0.671454 -0.266732 7 1 0 0.042729 1.419419 1.430535 8 1 0 0.310053 2.529279 -0.009475 9 1 0 2.034710 1.142901 -0.908328 10 1 0 2.044413 -1.230572 -0.821264 11 1 0 -0.084586 -1.331995 1.420849 12 1 0 0.259318 -2.546353 0.083604 13 1 0 -1.408061 -1.217280 -1.214479 14 1 0 -1.441066 1.351563 -1.069130 15 1 0 -1.956473 1.162401 0.698167 16 1 0 -2.019490 -1.223466 0.531604 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2743799 3.7969161 2.2866901 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.0772559121 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.000028 -0.003247 0.010471 Ang= 1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.120896171289 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 1.0057 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 0.006580464 0.001272316 0.001406110 2 6 -0.006734777 -0.003069168 0.002818089 3 6 -0.000510314 0.003937250 -0.005806373 4 6 0.002124478 -0.000570545 0.004022074 5 6 -0.001961069 -0.005260204 0.005369215 6 6 0.001569301 0.004516100 -0.004944574 7 1 0.000810833 0.004155952 -0.005201806 8 1 -0.000858528 0.001397925 0.002305636 9 1 0.002472682 -0.000912706 -0.000761500 10 1 0.002277318 -0.002812520 0.000240694 11 1 -0.005558970 -0.001110231 0.003758466 12 1 0.000069879 0.002362378 0.000648089 13 1 -0.002048178 -0.002811348 0.000514122 14 1 0.000580906 -0.000081637 -0.003627917 15 1 0.000070423 -0.001545437 0.001054048 16 1 0.001115550 0.000531874 -0.001794375 ------------------------------------------------------------------- Cartesian Forces: Max 0.006734777 RMS 0.003054450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007238756 RMS 0.001369777 Search for a saddle point. Step number 15 out of a maximum of 100 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 --- -0.04288 0.00936 0.01614 0.01750 0.02099 Eigenvalues --- 0.02293 0.03990 0.04450 0.04743 0.05139 Eigenvalues --- 0.05633 0.05914 0.06033 0.07506 0.07672 Eigenvalues --- 0.08008 0.08578 0.08746 0.09831 0.10543 Eigenvalues --- 0.10584 0.11391 0.12015 0.15535 0.15904 Eigenvalues --- 0.15947 0.17130 0.19596 0.34123 0.37000 Eigenvalues --- 0.37000 0.37003 0.37177 0.37198 0.37230 Eigenvalues --- 0.37231 0.37604 0.41716 0.50350 0.54438 Eigenvalues --- 0.57556 0.594271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D23 D26 D4 1 0.40983 0.40040 -0.25292 -0.25135 0.23224 D3 A16 A39 A4 A37 1 0.22100 -0.20583 0.20373 -0.20144 0.19685 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01498 -0.07375 -0.00027 -0.04288 2 R2 -0.15460 0.40040 0.00821 0.00936 3 R3 0.00836 0.02261 0.00124 0.01614 4 R4 -0.00138 -0.00268 0.00345 0.01750 5 R5 -0.03202 0.09031 0.00086 0.02099 6 R6 -0.00160 0.00147 0.00049 0.02293 7 R7 -0.00398 -0.08529 -0.00010 0.03990 8 R8 -0.00161 0.00014 0.00007 0.04450 9 R9 -0.19503 0.40983 -0.00009 0.04743 10 R10 0.02640 0.01949 0.00047 0.05139 11 R11 -0.00143 -0.00681 -0.00058 0.05633 12 R12 0.02846 -0.08105 0.00007 0.05914 13 R13 0.16531 -0.01693 0.00064 0.06033 14 R14 -0.00188 -0.00589 -0.00144 0.07506 15 R15 -0.00206 -0.00584 0.00035 0.07672 16 R16 0.18270 -0.02490 0.00046 0.08008 17 R17 -0.00182 -0.00429 0.00120 0.08578 18 R18 -0.00204 -0.00608 0.00106 0.08746 19 A1 -0.04609 0.03430 -0.00017 0.09831 20 A2 0.06563 0.02314 -0.00268 0.10543 21 A3 -0.05430 0.03112 -0.00358 0.10584 22 A4 0.16473 -0.20144 0.00213 0.11391 23 A5 0.00859 0.01322 0.00093 0.12015 24 A6 -0.05590 0.00261 -0.00090 0.15535 25 A7 0.04037 0.00267 -0.00087 0.15904 26 A8 -0.02028 0.01288 -0.00074 0.15947 27 A9 -0.01853 -0.01682 -0.00007 0.17130 28 A10 0.01922 -0.00067 0.00003 0.19596 29 A11 -0.00919 -0.01624 -0.00733 0.34123 30 A12 -0.00909 0.01734 -0.00005 0.37000 31 A13 -0.02481 0.03072 -0.00005 0.37000 32 A14 0.05139 0.01501 -0.00025 0.37003 33 A15 -0.04999 0.04249 -0.00117 0.37177 34 A16 0.17357 -0.20583 -0.00077 0.37198 35 A17 -0.03428 0.00330 -0.00004 0.37230 36 A18 -0.05002 0.01538 0.00017 0.37231 37 A19 0.02235 -0.03257 0.00162 0.37604 38 A20 0.06198 -0.08131 0.00204 0.41716 39 A21 0.04060 -0.02504 0.00125 0.50350 40 A22 0.07273 -0.04285 0.00400 0.54438 41 A23 -0.01609 0.02343 0.00307 0.57556 42 A24 -0.03802 0.03382 0.00119 0.59427 43 A25 0.01453 -0.06067 0.000001000.00000 44 A26 0.01278 -0.01284 0.000001000.00000 45 A27 -0.00208 0.00637 0.000001000.00000 46 A28 0.03383 -0.02917 0.000001000.00000 47 A29 0.05734 -0.07764 0.000001000.00000 48 A30 0.03689 -0.02901 0.000001000.00000 49 A31 0.10120 -0.03160 0.000001000.00000 50 A32 -0.02546 0.02307 0.000001000.00000 51 A33 -0.02508 0.03493 0.000001000.00000 52 A34 0.00848 -0.06909 0.000001000.00000 53 A35 -0.00807 -0.01426 0.000001000.00000 54 A36 -0.00449 0.00033 0.000001000.00000 55 A37 -0.26417 0.19685 0.000001000.00000 56 A38 0.10532 -0.17682 0.000001000.00000 57 A39 -0.15341 0.20373 0.000001000.00000 58 D1 -0.03799 -0.00169 0.000001000.00000 59 D2 -0.04786 0.00955 0.000001000.00000 60 D3 -0.22988 0.22100 0.000001000.00000 61 D4 -0.23975 0.23224 0.000001000.00000 62 D5 -0.08166 0.05036 0.000001000.00000 63 D6 -0.09153 0.06160 0.000001000.00000 64 D7 0.04912 0.00422 0.000001000.00000 65 D8 0.05914 -0.01700 0.000001000.00000 66 D9 0.05417 -0.01582 0.000001000.00000 67 D10 0.15117 -0.01510 0.000001000.00000 68 D11 0.16119 -0.03631 0.000001000.00000 69 D12 0.15623 -0.03513 0.000001000.00000 70 D13 0.12340 -0.04891 0.000001000.00000 71 D14 0.13342 -0.07012 0.000001000.00000 72 D15 0.12846 -0.06894 0.000001000.00000 73 D16 0.06404 -0.10010 0.000001000.00000 74 D17 -0.08047 0.07071 0.000001000.00000 75 D18 -0.00111 0.01560 0.000001000.00000 76 D19 -0.00650 0.01107 0.000001000.00000 77 D20 0.00847 0.00685 0.000001000.00000 78 D21 0.00307 0.00232 0.000001000.00000 79 D22 0.02249 -0.01915 0.000001000.00000 80 D23 0.24182 -0.25292 0.000001000.00000 81 D24 0.10188 -0.06148 0.000001000.00000 82 D25 0.02797 -0.01758 0.000001000.00000 83 D26 0.24730 -0.25135 0.000001000.00000 84 D27 0.10736 -0.05991 0.000001000.00000 85 D28 -0.01457 -0.00557 0.000001000.00000 86 D29 -0.03457 0.01892 0.000001000.00000 87 D30 -0.03041 0.01086 0.000001000.00000 88 D31 -0.11233 0.03137 0.000001000.00000 89 D32 -0.13232 0.05585 0.000001000.00000 90 D33 -0.12816 0.04779 0.000001000.00000 91 D34 -0.09289 0.05401 0.000001000.00000 92 D35 -0.11288 0.07850 0.000001000.00000 93 D36 -0.10873 0.07044 0.000001000.00000 94 D37 -0.00646 -0.00307 0.000001000.00000 95 D38 -0.09458 0.10979 0.000001000.00000 96 D39 0.04686 -0.03919 0.000001000.00000 97 D40 0.00348 -0.00299 0.000001000.00000 98 D41 -0.10176 0.11790 0.000001000.00000 99 D42 0.03968 -0.03109 0.000001000.00000 100 D43 0.08392 -0.12272 0.000001000.00000 101 D44 0.10105 -0.13075 0.000001000.00000 102 D45 -0.00420 -0.00986 0.000001000.00000 103 D46 0.13724 -0.15885 0.000001000.00000 104 D47 -0.05008 0.02983 0.000001000.00000 105 D48 -0.03295 0.02180 0.000001000.00000 106 D49 -0.13820 0.14269 0.000001000.00000 107 D50 0.00324 -0.00630 0.000001000.00000 108 D51 0.11320 0.00223 0.000001000.00000 109 D52 0.18688 -0.06001 0.000001000.00000 110 D53 0.17619 -0.04558 0.000001000.00000 RFO step: Lambda0=1.671246999D-06 Lambda=-5.64675147D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.871 Iteration 1 RMS(Cart)= 0.05641541 RMS(Int)= 0.00186147 Iteration 2 RMS(Cart)= 0.00225078 RMS(Int)= 0.00074631 Iteration 3 RMS(Cart)= 0.00000289 RMS(Int)= 0.00074630 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00074630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60016 0.00231 0.00000 0.00249 0.00222 2.60239 R2 4.03399 -0.00194 0.00000 -0.02110 -0.02044 4.01355 R3 2.07254 0.00022 0.00000 0.00052 0.00113 2.07367 R4 2.08359 0.00019 0.00000 0.00299 0.00299 2.08659 R5 2.63548 -0.00724 0.00000 -0.02419 -0.02445 2.61103 R6 2.09361 -0.00088 0.00000 -0.00400 -0.00400 2.08961 R7 2.60432 0.00167 0.00000 -0.00038 -0.00040 2.60392 R8 2.09381 -0.00091 0.00000 -0.00502 -0.00502 2.08879 R9 3.99680 -0.00080 0.00000 -0.01081 -0.01104 3.98576 R10 2.07514 -0.00013 0.00000 0.00078 0.00202 2.07717 R11 2.08585 0.00012 0.00000 0.00010 0.00010 2.08595 R12 2.60096 0.00339 0.00000 0.00325 0.00354 2.60450 R13 4.40680 0.00067 0.00000 0.13797 0.13744 4.54424 R14 2.07623 0.00023 0.00000 -0.00164 -0.00164 2.07459 R15 2.08421 0.00049 0.00000 -0.00028 -0.00028 2.08393 R16 4.34109 0.00133 0.00000 0.15818 0.15762 4.49871 R17 2.07348 0.00022 0.00000 -0.00172 -0.00172 2.07177 R18 2.08367 0.00062 0.00000 0.00028 0.00028 2.08395 A1 1.80699 -0.00018 0.00000 -0.04066 -0.04267 1.76432 A2 2.19375 -0.00102 0.00000 0.00578 0.00604 2.19979 A3 2.04418 0.00031 0.00000 -0.00749 -0.00767 2.03651 A4 1.46754 0.00154 0.00000 0.09216 0.09302 1.56056 A5 1.77346 -0.00071 0.00000 -0.00644 -0.00607 1.76739 A6 1.98015 0.00043 0.00000 -0.01417 -0.01510 1.96505 A7 2.19520 -0.00037 0.00000 -0.01736 -0.01962 2.17558 A8 2.04724 0.00045 0.00000 0.00975 0.01072 2.05797 A9 2.03046 -0.00012 0.00000 0.00440 0.00532 2.03578 A10 2.19670 -0.00004 0.00000 -0.02441 -0.02632 2.17039 A11 2.02734 -0.00011 0.00000 0.00820 0.00900 2.03633 A12 2.04671 0.00013 0.00000 0.01433 0.01524 2.06195 A13 1.81726 -0.00009 0.00000 -0.04188 -0.04445 1.77281 A14 2.18809 -0.00082 0.00000 -0.01005 -0.00924 2.17885 A15 2.03501 0.00011 0.00000 0.00434 0.00398 2.03900 A16 1.51888 0.00076 0.00000 0.07830 0.07905 1.59793 A17 1.76048 -0.00040 0.00000 -0.00996 -0.00873 1.75175 A18 1.97467 0.00059 0.00000 -0.00515 -0.00562 1.96906 A19 1.98833 -0.00147 0.00000 -0.01417 -0.01597 1.97237 A20 1.53496 0.00125 0.00000 0.02721 0.02882 1.56378 A21 1.57697 0.00017 0.00000 -0.03278 -0.03293 1.54404 A22 1.93532 -0.00230 0.00000 -0.05457 -0.05475 1.88057 A23 2.14312 -0.00028 0.00000 -0.00353 -0.00353 2.13959 A24 2.04820 -0.00004 0.00000 0.00583 0.00551 2.05371 A25 1.93167 0.00180 0.00000 0.04134 0.04020 1.97187 A26 1.15976 0.00074 0.00000 0.00223 0.00377 1.16353 A27 1.99668 0.00043 0.00000 0.00694 0.00720 2.00388 A28 1.93725 -0.00071 0.00000 -0.01146 -0.01278 1.92447 A29 1.58823 0.00051 0.00000 0.01541 0.01675 1.60497 A30 1.55033 0.00021 0.00000 -0.01574 -0.01612 1.53422 A31 1.80834 -0.00145 0.00000 -0.01894 -0.01943 1.78892 A32 2.15040 -0.00011 0.00000 -0.00008 -0.00016 2.15024 A33 2.05064 -0.00019 0.00000 -0.00172 -0.00160 2.04904 A34 2.02871 0.00093 0.00000 0.00857 0.00834 2.03706 A35 1.17641 0.00075 0.00000 0.00194 0.00257 1.17898 A36 1.99819 0.00035 0.00000 0.00720 0.00719 2.00537 A37 2.40766 0.00233 0.00000 0.04229 0.04204 2.44971 A38 5.07439 0.00135 0.00000 0.08639 0.08545 5.15984 A39 1.17922 -0.00152 0.00000 -0.07779 -0.07723 1.10199 D1 0.84288 0.00228 0.00000 0.09345 0.09254 0.93541 D2 -2.13887 0.00262 0.00000 0.11758 0.11721 -2.02165 D3 -0.77030 0.00074 0.00000 0.00533 0.00486 -0.76544 D4 2.53114 0.00109 0.00000 0.02946 0.02954 2.56068 D5 2.77755 0.00144 0.00000 0.05625 0.05573 2.83328 D6 -0.20420 0.00178 0.00000 0.08038 0.08041 -0.12379 D7 -0.79820 -0.00115 0.00000 -0.05491 -0.05421 -0.85241 D8 1.40790 -0.00124 0.00000 -0.05095 -0.05019 1.35771 D9 -2.87732 -0.00090 0.00000 -0.04413 -0.04358 -2.92090 D10 1.38933 -0.00187 0.00000 -0.03032 -0.03051 1.35883 D11 -2.68775 -0.00196 0.00000 -0.02636 -0.02649 -2.71424 D12 -0.68979 -0.00162 0.00000 -0.01953 -0.01987 -0.70966 D13 -2.92545 -0.00113 0.00000 -0.02809 -0.02786 -2.95331 D14 -0.71934 -0.00122 0.00000 -0.02413 -0.02385 -0.74319 D15 1.27861 -0.00088 0.00000 -0.01730 -0.01723 1.26138 D16 1.78772 0.00082 0.00000 0.01589 0.01557 1.80329 D17 -1.74734 0.00014 0.00000 -0.03228 -0.03229 -1.77963 D18 0.03236 -0.00033 0.00000 -0.01069 -0.01074 0.02163 D19 -2.93498 -0.00013 0.00000 0.00067 0.00121 -2.93377 D20 3.01547 -0.00063 0.00000 -0.03416 -0.03465 2.98082 D21 0.04813 -0.00042 0.00000 -0.02280 -0.02270 0.02542 D22 -0.84068 -0.00192 0.00000 -0.09041 -0.08913 -0.92981 D23 0.84332 -0.00129 0.00000 -0.02536 -0.02512 0.81820 D24 -2.76201 -0.00144 0.00000 -0.05417 -0.05318 -2.81519 D25 2.12494 -0.00215 0.00000 -0.10248 -0.10187 2.02307 D26 -2.47425 -0.00152 0.00000 -0.03743 -0.03786 -2.51211 D27 0.20361 -0.00166 0.00000 -0.06624 -0.06592 0.13768 D28 0.62757 0.00162 0.00000 0.10446 0.10414 0.73171 D29 -1.55823 0.00168 0.00000 0.09816 0.09771 -1.46052 D30 2.72823 0.00127 0.00000 0.09027 0.09018 2.81840 D31 -1.56761 0.00227 0.00000 0.09845 0.09882 -1.46879 D32 2.52978 0.00234 0.00000 0.09215 0.09239 2.62217 D33 0.53304 0.00192 0.00000 0.08426 0.08486 0.61790 D34 2.74335 0.00154 0.00000 0.08934 0.08942 2.83278 D35 0.55756 0.00160 0.00000 0.08304 0.08299 0.64055 D36 -1.43917 0.00119 0.00000 0.07516 0.07546 -1.36372 D37 0.10534 -0.00041 0.00000 -0.03026 -0.03030 0.07503 D38 -1.74253 -0.00046 0.00000 -0.04167 -0.04237 -1.78490 D39 1.85206 -0.00066 0.00000 -0.05723 -0.05821 1.79384 D40 0.07920 -0.00019 0.00000 -0.02246 -0.02198 0.05722 D41 -2.26998 0.00015 0.00000 -0.01371 -0.01247 -2.28245 D42 1.32461 -0.00004 0.00000 -0.02927 -0.02831 1.29630 D43 1.91765 -0.00004 0.00000 -0.00693 -0.00630 1.91135 D44 2.41896 -0.00044 0.00000 -0.02709 -0.02788 2.39108 D45 0.06978 -0.00009 0.00000 -0.01834 -0.01836 0.05141 D46 -2.61881 -0.00029 0.00000 -0.03390 -0.03421 -2.65303 D47 -1.70484 0.00034 0.00000 0.01697 0.01809 -1.68676 D48 -1.20353 -0.00006 0.00000 -0.00319 -0.00350 -1.20702 D49 2.73047 0.00029 0.00000 0.00556 0.00602 2.73649 D50 0.04188 0.00009 0.00000 -0.00999 -0.00983 0.03205 D51 -1.90459 -0.00122 0.00000 -0.01658 -0.01622 -1.92081 D52 0.51060 -0.00200 0.00000 -0.02805 -0.02841 0.48219 D53 2.38128 -0.00157 0.00000 -0.02144 -0.02146 2.35982 Item Value Threshold Converged? Maximum Force 0.007239 0.000450 NO RMS Force 0.001370 0.000300 NO Maximum Displacement 0.197148 0.001800 NO RMS Displacement 0.057383 0.001200 NO Predicted change in Energy=-3.472709D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.489034 1.069978 -0.463338 2 6 0 -1.564390 0.228010 -0.639881 3 6 0 -2.083819 -0.598554 0.337909 4 6 0 -1.607301 -0.670731 1.628811 5 6 0 0.443688 -1.039240 1.302824 6 6 0 0.970943 -0.282232 0.278866 7 1 0 -1.381037 0.197275 2.264096 8 1 0 -1.880229 -1.567882 2.211126 9 1 0 -2.810446 -1.362911 0.006924 10 1 0 -1.937062 0.073189 -1.669387 11 1 0 -0.312642 1.718792 0.403885 12 1 0 0.005752 1.440850 -1.378128 13 1 0 1.165758 -0.680979 -0.723627 14 1 0 0.226284 -2.109928 1.195217 15 1 0 0.637204 -0.707909 2.336686 16 1 0 1.581420 0.592983 0.557136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377123 0.000000 3 C 2.443222 1.381698 0.000000 4 C 2.942393 2.440603 1.377936 0.000000 5 C 2.904841 3.067965 2.741087 2.109175 0.000000 6 C 2.123881 2.744514 3.071663 2.936090 1.378242 7 H 2.999362 2.909922 2.199419 1.099190 2.404711 8 H 4.005807 3.384262 2.118959 1.103839 2.550502 9 H 3.395445 2.121801 1.105341 2.134757 3.517599 10 H 2.131883 1.105774 2.121795 3.397097 3.967305 11 H 1.097338 2.208791 2.917450 2.981008 2.997811 12 H 1.104173 2.116916 3.386777 4.012778 3.678334 13 H 2.423208 2.878712 3.419562 3.636471 2.180881 14 H 3.657088 3.469879 2.890641 2.370933 1.097824 15 H 3.502774 3.818759 3.378023 2.353778 1.102769 16 H 2.357047 3.385583 3.860284 3.593522 2.124767 6 7 8 9 10 6 C 0.000000 7 H 3.114943 0.000000 8 H 3.676371 1.835151 0.000000 9 H 3.942172 3.093900 2.401213 0.000000 10 H 3.518310 3.974525 4.213636 2.373858 0.000000 11 H 2.380613 2.629993 4.065179 3.986665 3.105674 12 H 2.578028 4.090899 5.048974 4.208374 2.393711 13 H 1.096332 4.022932 4.321737 4.099870 3.330274 14 H 2.175935 3.008184 2.400683 3.345415 4.201432 15 H 2.127724 2.213125 2.663229 4.212257 4.825514 16 H 1.102777 3.441866 4.403184 4.839084 4.196106 11 12 13 14 15 11 H 0.000000 12 H 1.831447 0.000000 13 H 3.035763 2.505224 0.000000 14 H 3.946613 4.390759 2.570305 0.000000 15 H 3.244504 4.337711 3.105738 1.854040 0.000000 16 H 2.208710 2.635688 1.853674 3.090189 2.398054 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 0.287829 -1.482749 0.467455 2 6 0 1.235918 -0.760755 -0.222705 3 6 0 1.309740 0.618777 -0.245723 4 6 0 0.456166 1.454704 0.440821 5 6 0 -1.427339 0.762157 -0.208338 6 6 0 -1.504203 -0.612603 -0.268978 7 1 0 0.171025 1.332566 1.495333 8 1 0 0.408855 2.504646 0.103411 9 1 0 1.987592 1.066972 -0.995000 10 1 0 1.879833 -1.303780 -0.939108 11 1 0 -0.052115 -1.287942 1.492462 12 1 0 0.153815 -2.537451 0.169391 13 1 0 -1.437252 -1.176819 -1.206594 14 1 0 -1.340410 1.389649 -1.104950 15 1 0 -1.879043 1.262292 0.664546 16 1 0 -2.040963 -1.127316 0.545317 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2974514 3.8606545 2.3661114 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6105686170 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999770 -0.000087 -0.005299 0.020783 Ang= -2.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.117406939107 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 1.0055 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 0.010982807 0.003464486 -0.003001180 2 6 -0.003980366 0.002049141 -0.006016252 3 6 -0.005993999 -0.002840129 -0.000815792 4 6 0.003366511 -0.004140451 0.008933878 5 6 -0.007528904 -0.002787033 0.008640996 6 6 -0.001518879 0.011472048 -0.004724184 7 1 0.003067240 0.002734679 -0.006014340 8 1 -0.000293478 0.001066410 0.001926496 9 1 0.000642935 -0.001546289 0.000116147 10 1 0.001347516 -0.000795962 -0.000878626 11 1 -0.004260491 -0.004332742 0.004463085 12 1 0.000661642 0.001469839 0.000978090 13 1 -0.001435718 -0.002986428 0.000275664 14 1 0.000836968 -0.000401554 -0.003084567 15 1 0.001760119 -0.002188069 0.000989966 16 1 0.002346097 -0.000237946 -0.001789379 ------------------------------------------------------------------- Cartesian Forces: Max 0.011472048 RMS 0.004107066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007465027 RMS 0.001668451 Search for a saddle point. Step number 16 out of a maximum of 100 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 --- -0.04220 0.00587 0.01630 0.01786 0.02146 Eigenvalues --- 0.02355 0.04082 0.04512 0.04827 0.05465 Eigenvalues --- 0.05806 0.06081 0.06137 0.07216 0.07587 Eigenvalues --- 0.07812 0.08388 0.08574 0.09573 0.10481 Eigenvalues --- 0.10569 0.11338 0.11931 0.15493 0.15849 Eigenvalues --- 0.15931 0.17135 0.19317 0.34207 0.37000 Eigenvalues --- 0.37000 0.37003 0.37178 0.37199 0.37230 Eigenvalues --- 0.37231 0.37605 0.41521 0.50091 0.54473 Eigenvalues --- 0.57571 0.591741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D23 D26 D4 1 0.40626 0.39789 -0.25323 -0.25070 0.23289 D3 A16 A4 A39 A37 1 0.22319 -0.21445 -0.21078 0.20348 0.19375 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01675 -0.07426 -0.00100 -0.04220 2 R2 -0.14666 0.39789 0.00585 0.00587 3 R3 0.01237 0.02103 0.00034 0.01630 4 R4 -0.00109 -0.00280 0.00141 0.01786 5 R5 -0.03186 0.08955 0.00033 0.02146 6 R6 -0.00114 0.00151 0.00037 0.02355 7 R7 -0.00501 -0.08539 -0.00078 0.04082 8 R8 -0.00112 0.00019 0.00029 0.04512 9 R9 -0.18951 0.40626 -0.00040 0.04827 10 R10 0.02606 0.01856 0.00162 0.05465 11 R11 -0.00108 -0.00685 -0.00117 0.05806 12 R12 0.02926 -0.08073 0.00031 0.06081 13 R13 0.16795 -0.02026 0.00124 0.06137 14 R14 -0.00157 -0.00583 0.00101 0.07216 15 R15 -0.00173 -0.00583 -0.00150 0.07587 16 R16 0.18415 -0.02734 0.00173 0.07812 17 R17 -0.00152 -0.00423 -0.00062 0.08388 18 R18 -0.00173 -0.00608 0.00213 0.08574 19 A1 -0.05063 0.03851 0.00001 0.09573 20 A2 0.06610 0.02447 -0.00394 0.10481 21 A3 -0.05704 0.03478 -0.00471 0.10569 22 A4 0.16688 -0.21078 0.00300 0.11338 23 A5 0.00712 0.01563 0.00137 0.11931 24 A6 -0.05883 0.00690 -0.00145 0.15493 25 A7 0.04438 0.00269 -0.00029 0.15849 26 A8 -0.02211 0.01295 -0.00274 0.15931 27 A9 -0.02016 -0.01685 -0.00008 0.17135 28 A10 0.02068 0.00061 0.00048 0.19317 29 A11 -0.00967 -0.01674 0.00775 0.34207 30 A12 -0.00996 0.01678 0.00003 0.37000 31 A13 -0.02665 0.03434 -0.00005 0.37000 32 A14 0.05531 0.01639 0.00006 0.37003 33 A15 -0.05230 0.04382 0.00032 0.37178 34 A16 0.17790 -0.21445 0.00071 0.37199 35 A17 -0.04017 0.00612 0.00001 0.37230 36 A18 -0.05423 0.01899 0.00009 0.37231 37 A19 0.02011 -0.03010 -0.00107 0.37605 38 A20 0.06413 -0.08643 0.00301 0.41521 39 A21 0.03930 -0.02081 0.00095 0.50091 40 A22 0.07253 -0.03964 0.00843 0.54473 41 A23 -0.01555 0.02326 0.00636 0.57571 42 A24 -0.03579 0.03206 0.00300 0.59174 43 A25 0.01573 -0.06283 0.000001000.00000 44 A26 0.01117 -0.01515 0.000001000.00000 45 A27 -0.00193 0.00485 0.000001000.00000 46 A28 0.03657 -0.02661 0.000001000.00000 47 A29 0.05747 -0.08235 0.000001000.00000 48 A30 0.03363 -0.02581 0.000001000.00000 49 A31 0.10231 -0.03039 0.000001000.00000 50 A32 -0.02435 0.02242 0.000001000.00000 51 A33 -0.02453 0.03450 0.000001000.00000 52 A34 0.00662 -0.06684 0.000001000.00000 53 A35 -0.00621 -0.01903 0.000001000.00000 54 A36 -0.00454 -0.00063 0.000001000.00000 55 A37 -0.26631 0.19375 0.000001000.00000 56 A38 0.10790 -0.18259 0.000001000.00000 57 A39 -0.14960 0.20348 0.000001000.00000 58 D1 -0.03472 -0.00828 0.000001000.00000 59 D2 -0.04601 0.00142 0.000001000.00000 60 D3 -0.22770 0.22319 0.000001000.00000 61 D4 -0.23900 0.23289 0.000001000.00000 62 D5 -0.07809 0.04631 0.000001000.00000 63 D6 -0.08938 0.05601 0.000001000.00000 64 D7 0.04699 0.00974 0.000001000.00000 65 D8 0.05941 -0.01374 0.000001000.00000 66 D9 0.05415 -0.01288 0.000001000.00000 67 D10 0.14768 -0.00989 0.000001000.00000 68 D11 0.16010 -0.03337 0.000001000.00000 69 D12 0.15485 -0.03252 0.000001000.00000 70 D13 0.12343 -0.04637 0.000001000.00000 71 D14 0.13584 -0.06985 0.000001000.00000 72 D15 0.13059 -0.06899 0.000001000.00000 73 D16 0.07191 -0.10510 0.000001000.00000 74 D17 -0.07376 0.07167 0.000001000.00000 75 D18 -0.00208 0.01687 0.000001000.00000 76 D19 -0.00742 0.01110 0.000001000.00000 77 D20 0.00879 0.01011 0.000001000.00000 78 D21 0.00344 0.00434 0.000001000.00000 79 D22 0.01726 -0.01338 0.000001000.00000 80 D23 0.24052 -0.25323 0.000001000.00000 81 D24 0.10061 -0.05783 0.000001000.00000 82 D25 0.02276 -0.01085 0.000001000.00000 83 D26 0.24603 -0.25070 0.000001000.00000 84 D27 0.10612 -0.05530 0.000001000.00000 85 D28 -0.01439 -0.01146 0.000001000.00000 86 D29 -0.03600 0.01595 0.000001000.00000 87 D30 -0.03118 0.00785 0.000001000.00000 88 D31 -0.11547 0.02385 0.000001000.00000 89 D32 -0.13708 0.05126 0.000001000.00000 90 D33 -0.13226 0.04315 0.000001000.00000 91 D34 -0.09323 0.04910 0.000001000.00000 92 D35 -0.11484 0.07651 0.000001000.00000 93 D36 -0.11002 0.06840 0.000001000.00000 94 D37 -0.00510 -0.00069 0.000001000.00000 95 D38 -0.09630 0.11678 0.000001000.00000 96 D39 0.04583 -0.03186 0.000001000.00000 97 D40 0.00278 -0.00020 0.000001000.00000 98 D41 -0.09945 0.11456 0.000001000.00000 99 D42 0.04268 -0.03408 0.000001000.00000 100 D43 0.08669 -0.12532 0.000001000.00000 101 D44 0.09772 -0.12262 0.000001000.00000 102 D45 -0.00451 -0.00785 0.000001000.00000 103 D46 0.13762 -0.15650 0.000001000.00000 104 D47 -0.04746 0.02673 0.000001000.00000 105 D48 -0.03644 0.02944 0.000001000.00000 106 D49 -0.13867 0.14420 0.000001000.00000 107 D50 0.00347 -0.00444 0.000001000.00000 108 D51 0.11220 0.00263 0.000001000.00000 109 D52 0.18471 -0.05449 0.000001000.00000 110 D53 0.17520 -0.04445 0.000001000.00000 RFO step: Lambda0=2.389661913D-05 Lambda=-4.53893326D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06069973 RMS(Int)= 0.00237187 Iteration 2 RMS(Cart)= 0.00267411 RMS(Int)= 0.00095183 Iteration 3 RMS(Cart)= 0.00000338 RMS(Int)= 0.00095182 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60239 0.00604 0.00000 0.01794 0.01738 2.61977 R2 4.01355 -0.00263 0.00000 -0.03146 -0.03088 3.98267 R3 2.07367 0.00100 0.00000 0.00459 0.00472 2.07839 R4 2.08659 -0.00002 0.00000 0.00117 0.00117 2.08775 R5 2.61103 0.00739 0.00000 0.05521 0.05490 2.66593 R6 2.08961 0.00048 0.00000 0.00042 0.00042 2.09003 R7 2.60392 0.00678 0.00000 0.02278 0.02301 2.62693 R8 2.08879 0.00061 0.00000 0.00035 0.00035 2.08914 R9 3.98576 -0.00133 0.00000 -0.02040 -0.02072 3.96504 R10 2.07717 0.00039 0.00000 0.00364 0.00565 2.08282 R11 2.08595 0.00022 0.00000 -0.00011 -0.00011 2.08584 R12 2.60450 0.00747 0.00000 0.01416 0.01455 2.61905 R13 4.54424 -0.00171 0.00000 0.09613 0.09538 4.63963 R14 2.07459 0.00053 0.00000 -0.00034 -0.00034 2.07425 R15 2.08393 0.00058 0.00000 0.00056 0.00056 2.08449 R16 4.49871 -0.00162 0.00000 0.10991 0.10961 4.60832 R17 2.07177 0.00058 0.00000 0.00009 0.00009 2.07185 R18 2.08395 0.00066 0.00000 0.00106 0.00106 2.08500 A1 1.76432 0.00034 0.00000 -0.02472 -0.02548 1.73885 A2 2.19979 -0.00140 0.00000 -0.02356 -0.02380 2.17599 A3 2.03651 0.00052 0.00000 0.00824 0.00828 2.04479 A4 1.56056 0.00014 0.00000 0.07338 0.07402 1.63458 A5 1.76739 -0.00028 0.00000 -0.00493 -0.00447 1.76292 A6 1.96505 0.00075 0.00000 -0.00360 -0.00441 1.96064 A7 2.17558 -0.00147 0.00000 -0.03437 -0.03659 2.13900 A8 2.05797 -0.00002 0.00000 0.00785 0.00882 2.06679 A9 2.03578 0.00139 0.00000 0.02285 0.02363 2.05941 A10 2.17039 -0.00075 0.00000 -0.03887 -0.04017 2.13021 A11 2.03633 0.00114 0.00000 0.02526 0.02566 2.06200 A12 2.06195 -0.00050 0.00000 0.01155 0.01219 2.07413 A13 1.77281 -0.00011 0.00000 -0.03542 -0.03767 1.73514 A14 2.17885 -0.00091 0.00000 -0.02997 -0.02888 2.14997 A15 2.03900 0.00017 0.00000 0.02132 0.02104 2.06004 A16 1.59793 -0.00039 0.00000 0.06179 0.06177 1.65970 A17 1.75175 0.00042 0.00000 -0.00546 -0.00345 1.74830 A18 1.96906 0.00080 0.00000 -0.00100 -0.00153 1.96753 A19 1.97237 0.00013 0.00000 -0.01309 -0.01560 1.95677 A20 1.56378 0.00046 0.00000 0.03337 0.03591 1.59969 A21 1.54404 0.00045 0.00000 -0.02519 -0.02544 1.51860 A22 1.88057 -0.00102 0.00000 -0.07239 -0.07253 1.80805 A23 2.13959 -0.00027 0.00000 -0.01335 -0.01331 2.12628 A24 2.05371 -0.00060 0.00000 0.01084 0.01063 2.06434 A25 1.97187 0.00129 0.00000 0.05944 0.05697 2.02884 A26 1.16353 0.00078 0.00000 0.02541 0.02826 1.19179 A27 2.00388 0.00048 0.00000 0.00488 0.00528 2.00916 A28 1.92447 0.00095 0.00000 -0.00403 -0.00591 1.91856 A29 1.60497 -0.00042 0.00000 0.01096 0.01255 1.61753 A30 1.53422 0.00050 0.00000 0.00114 0.00103 1.53524 A31 1.78892 -0.00019 0.00000 -0.01727 -0.01824 1.77068 A32 2.15024 -0.00023 0.00000 -0.01108 -0.01101 2.13924 A33 2.04904 -0.00048 0.00000 0.00390 0.00416 2.05320 A34 2.03706 0.00045 0.00000 0.01125 0.01114 2.04820 A35 1.17898 0.00076 0.00000 0.02344 0.02404 1.20302 A36 2.00537 0.00031 0.00000 0.00451 0.00433 2.00970 A37 2.44971 0.00260 0.00000 0.08103 0.08052 2.53023 A38 5.15984 0.00085 0.00000 0.08334 0.08185 5.24169 A39 1.10199 -0.00058 0.00000 -0.06223 -0.06185 1.04015 D1 0.93541 0.00015 0.00000 0.07277 0.07157 1.00698 D2 -2.02165 0.00065 0.00000 0.09431 0.09391 -1.92774 D3 -0.76544 0.00013 0.00000 0.00518 0.00438 -0.76107 D4 2.56068 0.00062 0.00000 0.02672 0.02672 2.58739 D5 2.83328 0.00023 0.00000 0.05529 0.05412 2.88740 D6 -0.12379 0.00072 0.00000 0.07683 0.07646 -0.04732 D7 -0.85241 -0.00067 0.00000 -0.03033 -0.03013 -0.88254 D8 1.35771 -0.00083 0.00000 -0.03862 -0.03819 1.31952 D9 -2.92090 -0.00050 0.00000 -0.03435 -0.03409 -2.95499 D10 1.35883 -0.00203 0.00000 -0.04046 -0.04068 1.31814 D11 -2.71424 -0.00219 0.00000 -0.04875 -0.04873 -2.76297 D12 -0.70966 -0.00186 0.00000 -0.04448 -0.04464 -0.75430 D13 -2.95331 -0.00125 0.00000 -0.02896 -0.02900 -2.98231 D14 -0.74319 -0.00142 0.00000 -0.03724 -0.03705 -0.78024 D15 1.26138 -0.00108 0.00000 -0.03297 -0.03295 1.22843 D16 1.80329 0.00030 0.00000 0.02005 0.01810 1.82139 D17 -1.77963 0.00018 0.00000 -0.02541 -0.02643 -1.80606 D18 0.02163 -0.00028 0.00000 -0.01432 -0.01430 0.00733 D19 -2.93377 0.00040 0.00000 -0.00301 -0.00195 -2.93572 D20 2.98082 -0.00090 0.00000 -0.03695 -0.03793 2.94289 D21 0.02542 -0.00022 0.00000 -0.02564 -0.02558 -0.00016 D22 -0.92981 0.00017 0.00000 -0.07412 -0.07233 -1.00214 D23 0.81820 -0.00071 0.00000 -0.03240 -0.03185 0.78636 D24 -2.81519 -0.00033 0.00000 -0.05455 -0.05308 -2.86827 D25 2.02307 -0.00036 0.00000 -0.08434 -0.08349 1.93958 D26 -2.51211 -0.00125 0.00000 -0.04262 -0.04300 -2.55511 D27 0.13768 -0.00086 0.00000 -0.06478 -0.06424 0.07345 D28 0.73171 0.00133 0.00000 0.12469 0.12500 0.85671 D29 -1.46052 0.00135 0.00000 0.12633 0.12622 -1.33430 D30 2.81840 0.00090 0.00000 0.12203 0.12216 2.94056 D31 -1.46879 0.00241 0.00000 0.14537 0.14602 -1.32277 D32 2.62217 0.00243 0.00000 0.14701 0.14723 2.76940 D33 0.61790 0.00198 0.00000 0.14271 0.14317 0.76108 D34 2.83278 0.00162 0.00000 0.13393 0.13425 2.96703 D35 0.64055 0.00165 0.00000 0.13556 0.13547 0.77602 D36 -1.36372 0.00120 0.00000 0.13126 0.13141 -1.23230 D37 0.07503 -0.00058 0.00000 -0.05788 -0.05849 0.01654 D38 -1.78490 -0.00064 0.00000 -0.06282 -0.06412 -1.84902 D39 1.79384 0.00035 0.00000 -0.05707 -0.05882 1.73502 D40 0.05722 -0.00039 0.00000 -0.04346 -0.04213 0.01509 D41 -2.28245 -0.00064 0.00000 -0.03070 -0.02881 -2.31126 D42 1.29630 0.00035 0.00000 -0.02496 -0.02351 1.27278 D43 1.91135 -0.00003 0.00000 -0.03167 -0.03092 1.88043 D44 2.39108 0.00016 0.00000 -0.04936 -0.04987 2.34122 D45 0.05141 -0.00009 0.00000 -0.03660 -0.03655 0.01487 D46 -2.65303 0.00090 0.00000 -0.03086 -0.03125 -2.68427 D47 -1.68676 -0.00091 0.00000 -0.02415 -0.02277 -1.70953 D48 -1.20702 -0.00072 0.00000 -0.04184 -0.04172 -1.24874 D49 2.73649 -0.00096 0.00000 -0.02908 -0.02840 2.70809 D50 0.03205 0.00002 0.00000 -0.02334 -0.02310 0.00895 D51 -1.92081 -0.00227 0.00000 -0.03026 -0.02967 -1.95048 D52 0.48219 -0.00239 0.00000 -0.05326 -0.05346 0.42873 D53 2.35982 -0.00185 0.00000 -0.04184 -0.04152 2.31830 Item Value Threshold Converged? Maximum Force 0.007465 0.000450 NO RMS Force 0.001668 0.000300 NO Maximum Displacement 0.211543 0.001800 NO RMS Displacement 0.061450 0.001200 NO Predicted change in Energy=-3.004844D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494513 1.078802 -0.427005 2 6 0 -1.543090 0.202844 -0.661685 3 6 0 -2.077203 -0.628906 0.344858 4 6 0 -1.589659 -0.617921 1.646624 5 6 0 0.421207 -1.078869 1.263959 6 6 0 0.956852 -0.285252 0.261916 7 1 0 -1.373538 0.309219 2.202060 8 1 0 -1.859736 -1.458699 2.308803 9 1 0 -2.770103 -1.435248 0.041732 10 1 0 -1.842782 0.009029 -1.708510 11 1 0 -0.406688 1.727086 0.457105 12 1 0 0.016313 1.502078 -1.310439 13 1 0 1.155146 -0.663407 -0.747897 14 1 0 0.180187 -2.136767 1.097876 15 1 0 0.623787 -0.803892 2.312815 16 1 0 1.568908 0.580612 0.566906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386323 0.000000 3 C 2.452947 1.410750 0.000000 4 C 2.894503 2.450329 1.390113 0.000000 5 C 2.890232 3.034692 2.699864 2.098210 0.000000 6 C 2.107538 2.709426 3.054582 2.917670 1.385941 7 H 2.876964 2.870731 2.196456 1.102182 2.455184 8 H 3.973335 3.418302 2.143111 1.103780 2.537454 9 H 3.423226 2.164186 1.105525 2.153405 3.435885 10 H 2.145810 1.105994 2.162923 3.422581 3.891624 11 H 1.099835 2.205995 2.890315 2.883302 3.034766 12 H 1.104790 2.130875 3.415247 3.977154 3.667799 13 H 2.420669 2.835190 3.412241 3.642767 2.181476 14 H 3.622205 3.396987 2.817178 2.395908 1.097644 15 H 3.507385 3.815302 3.346464 2.318995 1.103065 16 H 2.343876 3.366998 3.847903 3.546662 2.134707 6 7 8 9 10 6 C 0.000000 7 H 3.090028 0.000000 8 H 3.674220 1.836659 0.000000 9 H 3.906555 3.108147 2.443140 0.000000 10 H 3.436151 3.950046 4.277069 2.451368 0.000000 11 H 2.438615 2.447450 3.960979 3.969714 3.115121 12 H 2.559583 3.961344 5.038320 4.268532 2.417414 13 H 1.096377 4.005307 4.366396 4.077601 3.219087 14 H 2.174890 3.100989 2.467267 3.211197 4.070952 15 H 2.141520 2.289233 2.568399 4.132181 4.787052 16 H 1.103336 3.377183 4.352998 4.813161 4.140513 11 12 13 14 15 11 H 0.000000 12 H 1.831331 0.000000 13 H 3.099325 2.510522 0.000000 14 H 3.960350 4.366695 2.555037 0.000000 15 H 3.303239 4.337568 3.109668 1.857260 0.000000 16 H 2.286796 2.604625 1.856741 3.097519 2.420394 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 0.184129 -1.476832 0.499284 2 6 0 1.158208 -0.854986 -0.266462 3 6 0 1.336723 0.544381 -0.277355 4 6 0 0.548680 1.394606 0.489795 5 6 0 -1.344205 0.861604 -0.241900 6 6 0 -1.529385 -0.511809 -0.258553 7 1 0 0.303421 1.200078 1.546589 8 1 0 0.556348 2.470839 0.244855 9 1 0 1.992366 0.980405 -1.053371 10 1 0 1.683112 -1.451316 -1.035935 11 1 0 -0.048044 -1.222003 1.543695 12 1 0 -0.045906 -2.531323 0.263286 13 1 0 -1.513107 -1.098357 -1.184695 14 1 0 -1.184514 1.435377 -1.163912 15 1 0 -1.767351 1.435800 0.599526 16 1 0 -2.101219 -0.961288 0.571102 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2654865 3.8975202 2.4209216 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.7151567245 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999366 -0.000059 -0.003612 0.035408 Ang= -4.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.115226822476 A.U. after 14 cycles NFock= 13 Conv=0.54D-08 -V/T= 1.0054 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 0.004756911 -0.002081159 -0.004117519 2 6 -0.010101097 -0.014712316 0.017637426 3 6 0.009988179 0.014704266 -0.014656467 4 6 0.000823639 -0.003113905 -0.003204683 5 6 -0.009581017 0.002435428 0.007726208 6 6 -0.005645372 0.013480222 -0.000629532 7 1 0.004203620 -0.000046268 -0.006362722 8 1 -0.000355768 0.001073874 -0.000329690 9 1 0.002216283 0.001982903 -0.000218263 10 1 -0.000028985 -0.000446770 0.002878392 11 1 -0.002154543 -0.006557130 0.003454753 12 1 0.000227176 0.000029080 0.001243231 13 1 -0.001099318 -0.002691044 0.000222239 14 1 0.000848230 -0.000307270 -0.002303347 15 1 0.003275058 -0.002356497 0.000044150 16 1 0.002627003 -0.001393415 -0.001384175 ------------------------------------------------------------------- Cartesian Forces: Max 0.017637426 RMS 0.006082881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026680200 RMS 0.002961159 Search for a saddle point. Step number 17 out of a maximum of 100 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 --- -0.04176 0.00016 0.01634 0.01854 0.02207 Eigenvalues --- 0.02403 0.04120 0.04577 0.04943 0.05645 Eigenvalues --- 0.05944 0.06171 0.06232 0.06885 0.07548 Eigenvalues --- 0.07730 0.08247 0.08546 0.09360 0.10423 Eigenvalues --- 0.10562 0.11322 0.11880 0.15433 0.15824 Eigenvalues --- 0.15913 0.17147 0.18972 0.35499 0.37000 Eigenvalues --- 0.37000 0.37003 0.37190 0.37230 0.37230 Eigenvalues --- 0.37241 0.37661 0.41386 0.49933 0.54534 Eigenvalues --- 0.57543 0.588431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D23 D26 A16 1 0.40625 0.40073 -0.24592 -0.24139 -0.23109 A4 D4 D3 A39 A38 1 -0.23013 0.22790 0.22310 0.21320 -0.20141 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01868 -0.07567 -0.00368 -0.04176 2 R2 -0.13862 0.40073 0.00537 0.00016 3 R3 0.01599 0.01890 0.00002 0.01634 4 R4 -0.00052 -0.00281 -0.00029 0.01854 5 R5 -0.03365 0.08976 0.00013 0.02207 6 R6 -0.00053 0.00235 -0.00036 0.02403 7 R7 -0.00697 -0.08539 -0.00124 0.04120 8 R8 -0.00053 0.00114 0.00057 0.04577 9 R9 -0.18048 0.40625 0.00055 0.04943 10 R10 0.02378 0.01727 0.00179 0.05645 11 R11 -0.00050 -0.00646 -0.00055 0.05944 12 R12 0.03128 -0.08105 0.00033 0.06171 13 R13 0.17963 -0.03728 0.00053 0.06232 14 R14 -0.00112 -0.00562 0.00080 0.06885 15 R15 -0.00120 -0.00568 0.00095 0.07548 16 R16 0.19519 -0.04511 0.00120 0.07730 17 R17 -0.00111 -0.00412 -0.00126 0.08247 18 R18 -0.00121 -0.00596 0.00069 0.08546 19 A1 -0.05672 0.04410 0.00010 0.09360 20 A2 0.06850 0.03037 -0.00549 0.10423 21 A3 -0.06074 0.03651 -0.00223 0.10562 22 A4 0.17343 -0.23013 0.00353 0.11322 23 A5 0.00564 0.01814 0.00181 0.11880 24 A6 -0.06311 0.01196 -0.00110 0.15433 25 A7 0.04639 0.00857 -0.00260 0.15824 26 A8 -0.02274 0.01057 -0.00053 0.15913 27 A9 -0.02124 -0.01958 -0.00095 0.17147 28 A10 0.01874 0.00935 0.00002 0.18972 29 A11 -0.00867 -0.02097 -0.02695 0.35499 30 A12 -0.00922 0.01279 -0.00011 0.37000 31 A13 -0.02974 0.04244 -0.00001 0.37000 32 A14 0.06093 0.02307 0.00059 0.37003 33 A15 -0.05427 0.03976 -0.00170 0.37190 34 A16 0.18533 -0.23109 -0.00169 0.37230 35 A17 -0.04542 0.00814 0.00003 0.37230 36 A18 -0.05915 0.02249 -0.00679 0.37241 37 A19 0.01619 -0.02307 0.00812 0.37661 38 A20 0.06666 -0.09733 0.00018 0.41386 39 A21 0.03865 -0.01425 0.00237 0.49933 40 A22 0.07114 -0.02422 -0.00068 0.54534 41 A23 -0.01428 0.02621 0.00010 0.57543 42 A24 -0.03453 0.02825 0.00041 0.58843 43 A25 0.02004 -0.07519 0.000001000.00000 44 A26 0.00643 -0.02175 0.000001000.00000 45 A27 -0.00308 0.00364 0.000001000.00000 46 A28 0.03777 -0.02156 0.000001000.00000 47 A29 0.05794 -0.08825 0.000001000.00000 48 A30 0.03125 -0.02530 0.000001000.00000 49 A31 0.10268 -0.02610 0.000001000.00000 50 A32 -0.02261 0.02436 0.000001000.00000 51 A33 -0.02604 0.03347 0.000001000.00000 52 A34 0.00614 -0.06685 0.000001000.00000 53 A35 -0.00566 -0.02751 0.000001000.00000 54 A36 -0.00542 -0.00074 0.000001000.00000 55 A37 -0.27110 0.18021 0.000001000.00000 56 A38 0.11354 -0.20141 0.000001000.00000 57 A39 -0.15038 0.21320 0.000001000.00000 58 D1 -0.02760 -0.02369 0.000001000.00000 59 D2 -0.03844 -0.01889 0.000001000.00000 60 D3 -0.22467 0.22310 0.000001000.00000 61 D4 -0.23551 0.22790 0.000001000.00000 62 D5 -0.07538 0.03626 0.000001000.00000 63 D6 -0.08622 0.04106 0.000001000.00000 64 D7 0.04042 0.01743 0.000001000.00000 65 D8 0.05548 -0.00509 0.000001000.00000 66 D9 0.05013 -0.00518 0.000001000.00000 67 D10 0.14426 -0.00124 0.000001000.00000 68 D11 0.15932 -0.02376 0.000001000.00000 69 D12 0.15398 -0.02385 0.000001000.00000 70 D13 0.12176 -0.04138 0.000001000.00000 71 D14 0.13682 -0.06391 0.000001000.00000 72 D15 0.13147 -0.06400 0.000001000.00000 73 D16 0.07300 -0.10603 0.000001000.00000 74 D17 -0.07174 0.07896 0.000001000.00000 75 D18 -0.00373 0.02006 0.000001000.00000 76 D19 -0.00754 0.01189 0.000001000.00000 77 D20 0.00685 0.01865 0.000001000.00000 78 D21 0.00305 0.01048 0.000001000.00000 79 D22 0.00904 0.00237 0.000001000.00000 80 D23 0.23619 -0.24592 0.000001000.00000 81 D24 0.09895 -0.04634 0.000001000.00000 82 D25 0.01296 0.00690 0.000001000.00000 83 D26 0.24011 -0.24139 0.000001000.00000 84 D27 0.10287 -0.04181 0.000001000.00000 85 D28 -0.01128 -0.03604 0.000001000.00000 86 D29 -0.03512 -0.00747 0.000001000.00000 87 D30 -0.02938 -0.01531 0.000001000.00000 88 D31 -0.11684 -0.00844 0.000001000.00000 89 D32 -0.14068 0.02014 0.000001000.00000 90 D33 -0.13494 0.01230 0.000001000.00000 91 D34 -0.09161 0.02162 0.000001000.00000 92 D35 -0.11545 0.05020 0.000001000.00000 93 D36 -0.10971 0.04236 0.000001000.00000 94 D37 -0.00399 0.01370 0.000001000.00000 95 D38 -0.09676 0.13279 0.000001000.00000 96 D39 0.04438 -0.01470 0.000001000.00000 97 D40 0.00064 0.01104 0.000001000.00000 98 D41 -0.09824 0.11624 0.000001000.00000 99 D42 0.04290 -0.03124 0.000001000.00000 100 D43 0.08818 -0.11715 0.000001000.00000 101 D44 0.09429 -0.10327 0.000001000.00000 102 D45 -0.00459 0.00194 0.000001000.00000 103 D46 0.13655 -0.14555 0.000001000.00000 104 D47 -0.04461 0.03139 0.000001000.00000 105 D48 -0.03850 0.04528 0.000001000.00000 106 D49 -0.13738 0.15048 0.000001000.00000 107 D50 0.00376 0.00300 0.000001000.00000 108 D51 0.11115 0.00553 0.000001000.00000 109 D52 0.18327 -0.04123 0.000001000.00000 110 D53 0.17323 -0.03785 0.000001000.00000 RFO step: Lambda0=3.211072720D-04 Lambda=-7.01830229D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.993 Iteration 1 RMS(Cart)= 0.08146851 RMS(Int)= 0.00473492 Iteration 2 RMS(Cart)= 0.00446994 RMS(Int)= 0.00177576 Iteration 3 RMS(Cart)= 0.00001664 RMS(Int)= 0.00177570 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00177570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61977 -0.00090 0.00000 -0.01248 -0.01442 2.60535 R2 3.98267 -0.00475 0.00000 -0.01099 -0.00979 3.97288 R3 2.07839 0.00073 0.00000 0.00958 0.00764 2.08603 R4 2.08775 -0.00088 0.00000 -0.00548 -0.00548 2.08227 R5 2.66593 -0.02668 0.00000 -0.10595 -0.10568 2.56025 R6 2.09003 -0.00264 0.00000 -0.01586 -0.01586 2.07417 R7 2.62693 -0.00433 0.00000 -0.03417 -0.03195 2.59498 R8 2.08914 -0.00278 0.00000 -0.01709 -0.01709 2.07204 R9 3.96504 -0.00375 0.00000 -0.00050 -0.00266 3.96239 R10 2.08282 0.00004 0.00000 0.00730 0.01062 2.09344 R11 2.08584 -0.00093 0.00000 -0.00815 -0.00815 2.07769 R12 2.61905 -0.00007 0.00000 -0.00962 -0.00919 2.60986 R13 4.63963 -0.00400 0.00000 0.03831 0.03726 4.67689 R14 2.07425 0.00046 0.00000 -0.00119 -0.00119 2.07306 R15 2.08449 0.00006 0.00000 -0.00280 -0.00280 2.08169 R16 4.60832 -0.00402 0.00000 0.04842 0.04911 4.65743 R17 2.07185 0.00052 0.00000 -0.00007 -0.00007 2.07179 R18 2.08500 -0.00002 0.00000 -0.00315 -0.00315 2.08185 A1 1.73885 0.00139 0.00000 0.00444 0.00481 1.74366 A2 2.17599 -0.00256 0.00000 -0.04552 -0.04780 2.12819 A3 2.04479 0.00109 0.00000 0.01919 0.02066 2.06545 A4 1.63458 -0.00008 0.00000 0.02978 0.03025 1.66483 A5 1.76292 -0.00105 0.00000 -0.00179 -0.00187 1.76105 A6 1.96064 0.00125 0.00000 0.01004 0.01001 1.97065 A7 2.13900 0.00087 0.00000 -0.03306 -0.03710 2.10190 A8 2.06679 0.00084 0.00000 0.03118 0.03325 2.10005 A9 2.05941 -0.00151 0.00000 0.00156 0.00343 2.06284 A10 2.13021 0.00175 0.00000 -0.04061 -0.04057 2.08964 A11 2.06200 -0.00159 0.00000 0.00854 0.00840 2.07040 A12 2.07413 0.00000 0.00000 0.03295 0.03288 2.10701 A13 1.73514 0.00199 0.00000 -0.01622 -0.02005 1.71508 A14 2.14997 -0.00154 0.00000 -0.04061 -0.03889 2.11108 A15 2.06004 0.00009 0.00000 0.02831 0.02783 2.08786 A16 1.65970 -0.00038 0.00000 0.01970 0.01923 1.67892 A17 1.74830 -0.00102 0.00000 0.00199 0.00453 1.75283 A18 1.96753 0.00108 0.00000 0.00967 0.00941 1.97694 A19 1.95677 -0.00363 0.00000 -0.04581 -0.04942 1.90734 A20 1.59969 0.00182 0.00000 0.03415 0.03646 1.63614 A21 1.51860 0.00250 0.00000 -0.01061 -0.00932 1.50928 A22 1.80805 -0.00364 0.00000 -0.12118 -0.12236 1.68569 A23 2.12628 -0.00056 0.00000 -0.02102 -0.02074 2.10554 A24 2.06434 0.00018 0.00000 0.02450 0.02351 2.08785 A25 2.02884 0.00246 0.00000 0.07011 0.06245 2.09130 A26 1.19179 0.00246 0.00000 0.06227 0.06903 1.26081 A27 2.00916 0.00025 0.00000 0.00805 0.00856 2.01772 A28 1.91856 -0.00192 0.00000 -0.02880 -0.03067 1.88789 A29 1.61753 0.00088 0.00000 -0.00149 0.00047 1.61800 A30 1.53524 0.00169 0.00000 0.02696 0.02587 1.56112 A31 1.77068 -0.00229 0.00000 -0.03347 -0.03473 1.73595 A32 2.13924 -0.00080 0.00000 -0.01987 -0.02129 2.11795 A33 2.05320 0.00054 0.00000 0.01869 0.02038 2.07359 A34 2.04820 0.00178 0.00000 0.00505 0.00553 2.05372 A35 1.20302 0.00176 0.00000 0.04396 0.04355 1.24657 A36 2.00970 0.00009 0.00000 0.00497 0.00480 2.01450 A37 2.53023 0.00155 0.00000 0.13999 0.13698 2.66721 A38 5.24169 -0.00035 0.00000 0.05081 0.04717 5.28886 A39 1.04015 -0.00054 0.00000 -0.02585 -0.02558 1.01456 D1 1.00698 0.00133 0.00000 0.06915 0.06799 1.07497 D2 -1.92774 0.00042 0.00000 0.07050 0.06973 -1.85802 D3 -0.76107 0.00121 0.00000 0.04266 0.04224 -0.71883 D4 2.58739 0.00029 0.00000 0.04401 0.04398 2.63137 D5 2.88740 0.00130 0.00000 0.07624 0.07597 2.96337 D6 -0.04732 0.00038 0.00000 0.07759 0.07771 0.03039 D7 -0.88254 0.00157 0.00000 0.01672 0.01908 -0.86346 D8 1.31952 0.00049 0.00000 -0.01539 -0.01337 1.30615 D9 -2.95499 0.00063 0.00000 -0.00945 -0.00750 -2.96249 D10 1.31814 -0.00082 0.00000 -0.02183 -0.02146 1.29669 D11 -2.76297 -0.00190 0.00000 -0.05394 -0.05391 -2.81688 D12 -0.75430 -0.00176 0.00000 -0.04800 -0.04803 -0.80233 D13 -2.98231 0.00028 0.00000 -0.00461 -0.00395 -2.98626 D14 -0.78024 -0.00080 0.00000 -0.03672 -0.03640 -0.81664 D15 1.22843 -0.00066 0.00000 -0.03077 -0.03053 1.19790 D16 1.82139 0.00104 0.00000 0.01619 0.01488 1.83627 D17 -1.80606 0.00098 0.00000 -0.01273 -0.01337 -1.81943 D18 0.00733 -0.00020 0.00000 -0.01298 -0.01386 -0.00653 D19 -2.93572 -0.00112 0.00000 -0.02209 -0.02184 -2.95755 D20 2.94289 0.00098 0.00000 -0.01097 -0.01206 2.93082 D21 -0.00016 0.00005 0.00000 -0.02008 -0.02004 -0.02020 D22 -1.00214 -0.00157 0.00000 -0.08652 -0.08461 -1.08675 D23 0.78636 -0.00112 0.00000 -0.08642 -0.08632 0.70004 D24 -2.86827 -0.00161 0.00000 -0.08852 -0.08670 -2.95497 D25 1.93958 -0.00081 0.00000 -0.08011 -0.07937 1.86021 D26 -2.55511 -0.00036 0.00000 -0.08000 -0.08108 -2.63619 D27 0.07345 -0.00085 0.00000 -0.08211 -0.08146 -0.00802 D28 0.85671 -0.00071 0.00000 0.15649 0.15783 1.01454 D29 -1.33430 0.00016 0.00000 0.17735 0.17887 -1.15543 D30 2.94056 -0.00003 0.00000 0.17087 0.17201 3.11257 D31 -1.32277 0.00054 0.00000 0.19708 0.19773 -1.12504 D32 2.76940 0.00141 0.00000 0.21793 0.21877 2.98818 D33 0.76108 0.00122 0.00000 0.21146 0.21191 0.97299 D34 2.96703 -0.00031 0.00000 0.18208 0.18241 -3.13374 D35 0.77602 0.00056 0.00000 0.20294 0.20345 0.97947 D36 -1.23230 0.00037 0.00000 0.19647 0.19659 -1.03571 D37 0.01654 -0.00027 0.00000 -0.10041 -0.09947 -0.08293 D38 -1.84902 0.00052 0.00000 -0.06466 -0.06572 -1.91474 D39 1.73502 0.00090 0.00000 -0.07620 -0.07750 1.65752 D40 0.01509 0.00006 0.00000 -0.06774 -0.06385 -0.04876 D41 -2.31126 0.00057 0.00000 -0.02195 -0.01956 -2.33083 D42 1.27278 0.00095 0.00000 -0.03349 -0.03134 1.24144 D43 1.88043 -0.00100 0.00000 -0.10328 -0.10080 1.77962 D44 2.34122 -0.00072 0.00000 -0.11332 -0.11135 2.22987 D45 0.01487 -0.00021 0.00000 -0.06753 -0.06706 -0.05219 D46 -2.68427 0.00017 0.00000 -0.07907 -0.07884 -2.76311 D47 -1.70953 -0.00125 0.00000 -0.07154 -0.06853 -1.77806 D48 -1.24874 -0.00098 0.00000 -0.08157 -0.07907 -1.32782 D49 2.70809 -0.00046 0.00000 -0.03579 -0.03479 2.67330 D50 0.00895 -0.00008 0.00000 -0.04733 -0.04657 -0.03761 D51 -1.95048 0.00005 0.00000 -0.00495 -0.00400 -1.95448 D52 0.42873 -0.00178 0.00000 -0.06075 -0.06064 0.36809 D53 2.31830 -0.00136 0.00000 -0.03786 -0.03766 2.28064 Item Value Threshold Converged? Maximum Force 0.026680 0.000450 NO RMS Force 0.002961 0.000300 NO Maximum Displacement 0.341717 0.001800 NO RMS Displacement 0.083453 0.001200 NO Predicted change in Energy=-5.324195D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531434 1.043602 -0.373915 2 6 0 -1.538613 0.143336 -0.649422 3 6 0 -2.050837 -0.635373 0.333836 4 6 0 -1.557493 -0.531766 1.611166 5 6 0 0.415897 -1.123521 1.221103 6 6 0 0.967338 -0.278830 0.277820 7 1 0 -1.302778 0.455061 2.045350 8 1 0 -1.843421 -1.277870 2.366418 9 1 0 -2.720704 -1.458141 0.057075 10 1 0 -1.800795 -0.094027 -1.688485 11 1 0 -0.532676 1.658714 0.542700 12 1 0 -0.022967 1.534532 -1.219258 13 1 0 1.179523 -0.622841 -0.741298 14 1 0 0.131870 -2.149204 0.955119 15 1 0 0.608874 -0.945173 2.290889 16 1 0 1.563307 0.582211 0.620021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378693 0.000000 3 C 2.372436 1.354827 0.000000 4 C 2.734068 2.359317 1.373206 0.000000 5 C 2.852707 2.987289 2.666516 2.096804 0.000000 6 C 2.102356 2.705141 3.039678 2.866454 1.381077 7 H 2.606567 2.722973 2.162849 1.107801 2.474903 8 H 3.823606 3.347838 2.141778 1.099468 2.537732 9 H 3.352219 2.112156 1.096479 2.150914 3.362320 10 H 2.152574 1.097604 2.108402 3.337441 3.799906 11 H 1.103878 2.174727 2.758853 2.643875 3.016762 12 H 1.101888 2.134789 3.351543 3.825658 3.634998 13 H 2.416481 2.825550 3.404599 3.610213 2.164445 14 H 3.521408 3.258957 2.727982 2.429084 1.097017 15 H 3.515211 3.800260 3.316639 2.307828 1.101585 16 H 2.364050 3.380238 3.824454 3.458714 2.141814 6 7 8 9 10 6 C 0.000000 7 H 2.969206 0.000000 8 H 3.641522 1.843483 0.000000 9 H 3.878292 3.102272 2.476931 0.000000 10 H 3.400450 3.806710 4.224398 2.398754 0.000000 11 H 2.464605 2.073594 3.696962 3.839021 3.107799 12 H 2.551515 3.668901 4.907212 4.226452 2.456227 13 H 1.096343 3.884469 4.384649 4.067787 3.171608 14 H 2.157554 3.166862 2.579295 3.069402 3.866211 15 H 2.150572 2.382301 2.475912 4.042171 4.729310 16 H 1.101668 3.203462 4.256242 4.778357 4.135660 11 12 13 14 15 11 H 0.000000 12 H 1.838402 0.000000 13 H 3.128222 2.515688 0.000000 14 H 3.887410 4.280397 2.511014 0.000000 15 H 3.337594 4.343880 3.102208 1.860512 0.000000 16 H 2.357538 2.608856 1.858126 3.101923 2.456755 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 0.268753 -1.399442 0.505822 2 6 0 1.176328 -0.765714 -0.316060 3 6 0 1.291274 0.584125 -0.299389 4 6 0 0.492677 1.325268 0.536462 5 6 0 -1.366254 0.802056 -0.280370 6 6 0 -1.520053 -0.569220 -0.222742 7 1 0 0.271748 0.981687 1.566202 8 1 0 0.457751 2.418666 0.426499 9 1 0 1.888590 1.070142 -1.079944 10 1 0 1.671890 -1.318386 -1.124580 11 1 0 0.110092 -1.085549 1.552170 12 1 0 0.079999 -2.473336 0.346822 13 1 0 -1.496883 -1.184402 -1.129925 14 1 0 -1.168000 1.302714 -1.236133 15 1 0 -1.812388 1.433500 0.504317 16 1 0 -2.059148 -1.007482 0.632229 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5099235 3.8906319 2.5381217 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9671031513 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999769 -0.002227 -0.005517 -0.020664 Ang= -2.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.116311266342 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 1.0054 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 0.020017536 0.014446362 -0.005380837 2 6 0.005093833 0.013838741 -0.033723073 3 6 -0.022581729 -0.024047692 0.010999312 4 6 0.008422654 -0.004047327 0.028395961 5 6 -0.014887858 0.000835764 0.013239073 6 6 -0.006182544 0.018863749 -0.006271871 7 1 0.003505042 -0.004561507 -0.002572790 8 1 -0.000243157 -0.001027745 0.000971638 9 1 -0.003800618 -0.004542796 0.001154998 10 1 -0.000288165 0.001923082 -0.005502321 11 1 0.001898466 -0.005055650 0.000471308 12 1 0.001498186 -0.000071731 0.000333495 13 1 -0.000025605 -0.001564519 -0.001080420 14 1 0.000620786 -0.001550478 -0.000489952 15 1 0.004070392 -0.002226636 0.000153359 16 1 0.002882781 -0.001211617 -0.000697878 ------------------------------------------------------------------- Cartesian Forces: Max 0.033723073 RMS 0.010317250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050265344 RMS 0.006445399 Search for a saddle point. Step number 18 out of a maximum of 100 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 --- -0.04117 -0.00903 0.01641 0.01938 0.02260 Eigenvalues --- 0.02448 0.04108 0.04789 0.05198 0.05688 Eigenvalues --- 0.06003 0.06257 0.06447 0.06807 0.07440 Eigenvalues --- 0.07709 0.08091 0.08498 0.09080 0.10227 Eigenvalues --- 0.10521 0.11166 0.11794 0.15456 0.15817 Eigenvalues --- 0.16046 0.17089 0.18782 0.36984 0.37000 Eigenvalues --- 0.37001 0.37009 0.37191 0.37230 0.37231 Eigenvalues --- 0.37458 0.39760 0.41353 0.49671 0.55248 Eigenvalues --- 0.58045 0.587461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D23 A4 A16 1 0.40485 0.40071 -0.24109 -0.23806 -0.23736 D26 D4 D3 A39 A38 1 -0.23668 0.22506 0.22075 0.21682 -0.21166 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02252 -0.07313 -0.00193 -0.04117 2 R2 -0.13186 0.40071 0.00754 -0.00903 3 R3 0.01984 0.01814 -0.00019 0.01641 4 R4 0.00040 -0.00268 -0.00248 0.01938 5 R5 -0.03473 0.10507 -0.00059 0.02260 6 R6 0.00034 0.00399 0.00040 0.02448 7 R7 -0.00919 -0.07871 -0.00255 0.04108 8 R8 0.00033 0.00300 0.00165 0.04789 9 R9 -0.16961 0.40485 0.00254 0.05198 10 R10 0.01745 0.01759 0.00283 0.05688 11 R11 0.00037 -0.00590 -0.00084 0.06003 12 R12 0.03366 -0.07745 0.00323 0.06257 13 R13 0.20573 -0.04650 0.00002 0.06447 14 R14 -0.00043 -0.00521 0.00202 0.06807 15 R15 -0.00037 -0.00548 0.00161 0.07440 16 R16 0.22089 -0.05350 0.00282 0.07709 17 R17 -0.00043 -0.00372 0.00283 0.08091 18 R18 -0.00037 -0.00580 0.00196 0.08498 19 A1 -0.06650 0.04259 0.00129 0.09080 20 A2 0.07475 0.03260 -0.00494 0.10227 21 A3 -0.06438 0.03871 -0.00290 0.10521 22 A4 0.18539 -0.23806 -0.00205 0.11166 23 A5 0.00537 0.01990 -0.00045 0.11794 24 A6 -0.06966 0.01559 -0.00325 0.15456 25 A7 0.04527 0.00924 -0.00119 0.15817 26 A8 -0.02186 0.00859 -0.00857 0.16046 27 A9 -0.02151 -0.01821 0.00086 0.17089 28 A10 0.01339 0.01298 0.00186 0.18782 29 A11 -0.00604 -0.02141 0.00939 0.36984 30 A12 -0.00709 0.00957 -0.00006 0.37000 31 A13 -0.03635 0.04324 0.00074 0.37001 32 A14 0.06851 0.02438 0.00569 0.37009 33 A15 -0.05376 0.03755 0.00020 0.37191 34 A16 0.19749 -0.23736 0.00000 0.37230 35 A17 -0.04999 0.00895 0.00028 0.37231 36 A18 -0.06550 0.02448 0.00671 0.37458 37 A19 0.00825 -0.01317 0.04340 0.39760 38 A20 0.07027 -0.10416 0.02833 0.41353 39 A21 0.03839 -0.01238 0.00153 0.49671 40 A22 0.06585 -0.01708 0.03037 0.55248 41 A23 -0.00985 0.02460 0.02141 0.58045 42 A24 -0.03135 0.02468 0.00883 0.58746 43 A25 0.03124 -0.08153 0.000001000.00000 44 A26 -0.00160 -0.02095 0.000001000.00000 45 A27 -0.00547 0.00238 0.000001000.00000 46 A28 0.03624 -0.01340 0.000001000.00000 47 A29 0.05940 -0.09242 0.000001000.00000 48 A30 0.02922 -0.02598 0.000001000.00000 49 A31 0.10168 -0.02039 0.000001000.00000 50 A32 -0.01782 0.02150 0.000001000.00000 51 A33 -0.02723 0.03277 0.000001000.00000 52 A34 0.00748 -0.06804 0.000001000.00000 53 A35 -0.00646 -0.03026 0.000001000.00000 54 A36 -0.00678 -0.00049 0.000001000.00000 55 A37 -0.27436 0.17834 0.000001000.00000 56 A38 0.12899 -0.21166 0.000001000.00000 57 A39 -0.15779 0.21682 0.000001000.00000 58 D1 -0.01440 -0.03061 0.000001000.00000 59 D2 -0.02247 -0.02630 0.000001000.00000 60 D3 -0.21960 0.22075 0.000001000.00000 61 D4 -0.22767 0.22506 0.000001000.00000 62 D5 -0.07282 0.03371 0.000001000.00000 63 D6 -0.08089 0.03802 0.000001000.00000 64 D7 0.02887 0.02038 0.000001000.00000 65 D8 0.04517 0.00034 0.000001000.00000 66 D9 0.04047 -0.00247 0.000001000.00000 67 D10 0.14200 -0.00090 0.000001000.00000 68 D11 0.15829 -0.02094 0.000001000.00000 69 D12 0.15360 -0.02375 0.000001000.00000 70 D13 0.11812 -0.04163 0.000001000.00000 71 D14 0.13441 -0.06167 0.000001000.00000 72 D15 0.12972 -0.06449 0.000001000.00000 73 D16 0.06413 -0.09972 0.000001000.00000 74 D17 -0.07696 0.08434 0.000001000.00000 75 D18 -0.00580 0.02138 0.000001000.00000 76 D19 -0.00651 0.01372 0.000001000.00000 77 D20 0.00184 0.02023 0.000001000.00000 78 D21 0.00113 0.01257 0.000001000.00000 79 D22 -0.00554 0.00882 0.000001000.00000 80 D23 0.22703 -0.24109 0.000001000.00000 81 D24 0.09502 -0.04178 0.000001000.00000 82 D25 -0.00463 0.01323 0.000001000.00000 83 D26 0.22794 -0.23668 0.000001000.00000 84 D27 0.09593 -0.03737 0.000001000.00000 85 D28 -0.00397 -0.03897 0.000001000.00000 86 D29 -0.02862 -0.01321 0.000001000.00000 87 D30 -0.02218 -0.01893 0.000001000.00000 88 D31 -0.11454 -0.01638 0.000001000.00000 89 D32 -0.13919 0.00938 0.000001000.00000 90 D33 -0.13275 0.00367 0.000001000.00000 91 D34 -0.08646 0.01669 0.000001000.00000 92 D35 -0.11111 0.04245 0.000001000.00000 93 D36 -0.10467 0.03673 0.000001000.00000 94 D37 -0.00387 0.01917 0.000001000.00000 95 D38 -0.09664 0.13575 0.000001000.00000 96 D39 0.04237 -0.00672 0.000001000.00000 97 D40 -0.00547 0.01594 0.000001000.00000 98 D41 -0.09895 0.11367 0.000001000.00000 99 D42 0.04006 -0.02880 0.000001000.00000 100 D43 0.08691 -0.11062 0.000001000.00000 101 D44 0.08762 -0.09178 0.000001000.00000 102 D45 -0.00586 0.00596 0.000001000.00000 103 D46 0.13315 -0.13651 0.000001000.00000 104 D47 -0.04274 0.03200 0.000001000.00000 105 D48 -0.04203 0.05085 0.000001000.00000 106 D49 -0.13551 0.14858 0.000001000.00000 107 D50 0.00350 0.00611 0.000001000.00000 108 D51 0.11142 0.00185 0.000001000.00000 109 D52 0.18178 -0.03607 0.000001000.00000 110 D53 0.16995 -0.03826 0.000001000.00000 RFO step: Lambda0=8.981924898D-05 Lambda=-1.76867159D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.821 Iteration 1 RMS(Cart)= 0.06229027 RMS(Int)= 0.00282381 Iteration 2 RMS(Cart)= 0.00290051 RMS(Int)= 0.00111225 Iteration 3 RMS(Cart)= 0.00000494 RMS(Int)= 0.00111224 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00111224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60535 0.01911 0.00000 0.04520 0.04543 2.65079 R2 3.97288 -0.00381 0.00000 -0.03069 -0.03045 3.94242 R3 2.08603 0.00141 0.00000 0.00608 0.00569 2.09172 R4 2.08227 0.00040 0.00000 -0.00212 -0.00212 2.08015 R5 2.56025 0.05027 0.00000 0.17171 0.17195 2.73220 R6 2.07417 0.00486 0.00000 0.00955 0.00955 2.08372 R7 2.59498 0.02564 0.00000 0.06704 0.06703 2.66202 R8 2.07204 0.00544 0.00000 0.01115 0.01115 2.08320 R9 3.96239 -0.00125 0.00000 -0.02626 -0.02631 3.93608 R10 2.09344 -0.00099 0.00000 0.00396 0.00662 2.10006 R11 2.07769 0.00143 0.00000 0.00036 0.00036 2.07805 R12 2.60986 0.02007 0.00000 0.03423 0.03390 2.64376 R13 4.67689 -0.00450 0.00000 -0.03932 -0.04054 4.63634 R14 2.07306 0.00141 0.00000 0.00414 0.00414 2.07721 R15 2.08169 0.00050 0.00000 -0.00009 -0.00009 2.08161 R16 4.65743 -0.00522 0.00000 -0.03469 -0.03473 4.62270 R17 2.07179 0.00149 0.00000 0.00523 0.00523 2.07702 R18 2.08185 0.00040 0.00000 -0.00067 -0.00067 2.08118 A1 1.74366 -0.00246 0.00000 0.00176 0.00061 1.74427 A2 2.12819 0.00111 0.00000 -0.04566 -0.04553 2.08266 A3 2.06545 0.00033 0.00000 0.03036 0.03034 2.09579 A4 1.66483 -0.00144 0.00000 -0.00589 -0.00593 1.65891 A5 1.76105 0.00207 0.00000 0.01060 0.01086 1.77191 A6 1.97065 -0.00041 0.00000 0.01133 0.01134 1.98199 A7 2.10190 -0.00132 0.00000 -0.02128 -0.02129 2.08061 A8 2.10005 -0.00216 0.00000 -0.00439 -0.00445 2.09560 A9 2.06284 0.00306 0.00000 0.02307 0.02291 2.08575 A10 2.08964 -0.00081 0.00000 -0.02371 -0.02403 2.06562 A11 2.07040 0.00255 0.00000 0.02244 0.02233 2.09273 A12 2.10701 -0.00214 0.00000 -0.00183 -0.00168 2.10533 A13 1.71508 -0.00415 0.00000 -0.03381 -0.03554 1.67955 A14 2.11108 0.00038 0.00000 -0.04052 -0.04040 2.07068 A15 2.08786 0.00069 0.00000 0.04505 0.04553 2.13339 A16 1.67892 -0.00161 0.00000 -0.01017 -0.01163 1.66729 A17 1.75283 0.00416 0.00000 0.02603 0.02731 1.78013 A18 1.97694 -0.00016 0.00000 0.00429 0.00376 1.98070 A19 1.90734 0.00604 0.00000 0.00264 -0.00053 1.90681 A20 1.63614 -0.00174 0.00000 0.01831 0.02270 1.65884 A21 1.50928 -0.00105 0.00000 -0.00136 -0.00250 1.50678 A22 1.68569 0.00522 0.00000 -0.06569 -0.06634 1.61935 A23 2.10554 -0.00126 0.00000 -0.04071 -0.04173 2.06381 A24 2.08785 -0.00050 0.00000 0.02993 0.03073 2.11858 A25 2.09130 -0.00135 0.00000 0.03998 0.03455 2.12584 A26 1.26081 -0.00104 0.00000 0.07404 0.07717 1.33799 A27 2.01772 0.00038 0.00000 0.00454 0.00478 2.02250 A28 1.88789 0.00706 0.00000 0.02015 0.01825 1.90614 A29 1.61800 -0.00380 0.00000 -0.02116 -0.02060 1.59740 A30 1.56112 -0.00039 0.00000 0.03577 0.03557 1.59668 A31 1.73595 0.00581 0.00000 0.02285 0.02118 1.75713 A32 2.11795 -0.00070 0.00000 -0.03847 -0.03804 2.07991 A33 2.07359 -0.00101 0.00000 0.02336 0.02235 2.09593 A34 2.05372 -0.00271 0.00000 -0.01115 -0.01081 2.04291 A35 1.24657 -0.00083 0.00000 0.03879 0.03884 1.28541 A36 2.01450 0.00042 0.00000 0.00190 0.00201 2.01651 A37 2.66721 0.00192 0.00000 0.10815 0.10869 2.77590 A38 5.28886 0.00105 0.00000 0.02789 0.02781 5.31667 A39 1.01456 0.00048 0.00000 0.00045 0.00053 1.01510 D1 1.07497 -0.00503 0.00000 -0.00541 -0.00613 1.06884 D2 -1.85802 -0.00303 0.00000 0.00646 0.00621 -1.85181 D3 -0.71883 -0.00196 0.00000 0.01521 0.01458 -0.70425 D4 2.63137 0.00005 0.00000 0.02708 0.02691 2.65829 D5 2.96337 -0.00398 0.00000 0.01928 0.01879 2.98216 D6 0.03039 -0.00197 0.00000 0.03115 0.03113 0.06151 D7 -0.86346 -0.00065 0.00000 0.06504 0.06504 -0.79843 D8 1.30615 -0.00105 0.00000 0.01971 0.01965 1.32580 D9 -2.96249 -0.00070 0.00000 0.02307 0.02270 -2.93979 D10 1.29669 -0.00045 0.00000 0.01631 0.01632 1.31301 D11 -2.81688 -0.00086 0.00000 -0.02902 -0.02907 -2.84595 D12 -0.80233 -0.00050 0.00000 -0.02566 -0.02602 -0.82835 D13 -2.98626 -0.00085 0.00000 0.02858 0.02863 -2.95763 D14 -0.81664 -0.00126 0.00000 -0.01675 -0.01676 -0.83340 D15 1.19790 -0.00090 0.00000 -0.01339 -0.01371 1.18420 D16 1.83627 -0.00364 0.00000 -0.01403 -0.01447 1.82180 D17 -1.81943 -0.00154 0.00000 -0.01132 -0.01159 -1.83102 D18 -0.00653 -0.00003 0.00000 -0.01617 -0.01600 -0.02253 D19 -2.95755 0.00250 0.00000 0.00210 0.00297 -2.95459 D20 2.93082 -0.00260 0.00000 -0.03088 -0.03144 2.89938 D21 -0.02020 -0.00006 0.00000 -0.01261 -0.01247 -0.03268 D22 -1.08675 0.00552 0.00000 -0.00943 -0.00882 -1.09557 D23 0.70004 0.00101 0.00000 -0.05483 -0.05392 0.64612 D24 -2.95497 0.00297 0.00000 -0.03364 -0.03288 -2.98785 D25 1.86021 0.00346 0.00000 -0.02547 -0.02529 1.83492 D26 -2.63619 -0.00106 0.00000 -0.07087 -0.07039 -2.70658 D27 -0.00802 0.00091 0.00000 -0.04968 -0.04935 -0.05737 D28 1.01454 -0.00056 0.00000 0.11899 0.11889 1.13343 D29 -1.15543 -0.00028 0.00000 0.15461 0.15462 -1.00081 D30 3.11257 -0.00068 0.00000 0.15079 0.15071 -3.01990 D31 -1.12504 0.00036 0.00000 0.17087 0.16984 -0.95520 D32 2.98818 0.00064 0.00000 0.20649 0.20558 -3.08943 D33 0.97299 0.00024 0.00000 0.20267 0.20167 1.17466 D34 -3.13374 0.00008 0.00000 0.16364 0.16339 -2.97035 D35 0.97947 0.00036 0.00000 0.19926 0.19912 1.17860 D36 -1.03571 -0.00004 0.00000 0.19544 0.19521 -0.84050 D37 -0.08293 -0.00158 0.00000 -0.11220 -0.11491 -0.19784 D38 -1.91474 -0.00146 0.00000 -0.08038 -0.08268 -1.99742 D39 1.65752 0.00185 0.00000 -0.04626 -0.04878 1.60874 D40 -0.04876 -0.00072 0.00000 -0.06848 -0.06697 -0.11573 D41 -2.33083 -0.00194 0.00000 -0.04599 -0.04401 -2.37483 D42 1.24144 0.00137 0.00000 -0.01187 -0.01012 1.23132 D43 1.77962 -0.00011 0.00000 -0.10891 -0.10890 1.67072 D44 2.22987 0.00123 0.00000 -0.09958 -0.09963 2.13024 D45 -0.05219 0.00000 0.00000 -0.07710 -0.07667 -0.12886 D46 -2.76311 0.00331 0.00000 -0.04298 -0.04278 -2.80589 D47 -1.77806 -0.00381 0.00000 -0.12484 -0.12466 -1.90272 D48 -1.32782 -0.00246 0.00000 -0.11551 -0.11539 -1.44320 D49 2.67330 -0.00369 0.00000 -0.09302 -0.09242 2.58088 D50 -0.03761 -0.00038 0.00000 -0.05890 -0.05853 -0.09614 D51 -1.95448 -0.00366 0.00000 0.00442 0.00507 -1.94941 D52 0.36809 -0.00146 0.00000 -0.03512 -0.03494 0.33315 D53 2.28064 -0.00088 0.00000 -0.01410 -0.01417 2.26647 Item Value Threshold Converged? Maximum Force 0.050265 0.000450 NO RMS Force 0.006445 0.000300 NO Maximum Displacement 0.275702 0.001800 NO RMS Displacement 0.062672 0.001200 NO Predicted change in Energy=-1.274712D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.516388 1.056396 -0.407530 2 6 0 -1.528215 0.130228 -0.700932 3 6 0 -2.076319 -0.677491 0.365632 4 6 0 -1.549033 -0.520355 1.662416 5 6 0 0.383108 -1.144492 1.197991 6 6 0 0.959099 -0.235565 0.303933 7 1 0 -1.254986 0.497388 1.998168 8 1 0 -1.814542 -1.194941 2.489269 9 1 0 -2.738687 -1.525965 0.127717 10 1 0 -1.753148 -0.128821 -1.748860 11 1 0 -0.580445 1.652807 0.522735 12 1 0 0.015382 1.569500 -1.223392 13 1 0 1.201478 -0.567346 -0.715486 14 1 0 0.077394 -2.128368 0.814861 15 1 0 0.584394 -1.091068 2.279664 16 1 0 1.555997 0.608805 0.682933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402735 0.000000 3 C 2.457139 1.445817 0.000000 4 C 2.799496 2.451348 1.408678 0.000000 5 C 2.868919 2.980600 2.638123 2.082884 0.000000 6 C 2.086241 2.707451 3.068040 2.866585 1.399019 7 H 2.577867 2.737627 2.172581 1.111303 2.453448 8 H 3.891680 3.466330 2.201390 1.099657 2.549433 9 H 3.448723 2.212437 1.102380 2.186739 3.322139 10 H 2.175656 1.102657 2.208292 3.439733 3.778770 11 H 1.106889 2.171146 2.773556 2.638119 3.034681 12 H 1.100766 2.174203 3.456759 3.891373 3.655690 13 H 2.383787 2.817454 3.453246 3.636199 2.159681 14 H 3.462592 3.158618 2.635400 2.439123 1.099210 15 H 3.611694 3.852095 3.303629 2.293081 1.101539 16 H 2.384162 3.414160 3.866389 3.446100 2.171407 6 7 8 9 10 6 C 0.000000 7 H 2.882677 0.000000 8 H 3.659123 1.848854 0.000000 9 H 3.920434 3.129523 2.557449 0.000000 10 H 3.403180 3.831517 4.370597 2.538669 0.000000 11 H 2.446226 1.991708 3.674224 3.862466 3.116019 12 H 2.545895 3.625149 4.977410 4.358015 2.507610 13 H 1.099109 3.812060 4.445303 4.141841 3.160693 14 H 2.149686 3.173335 2.693391 2.960636 3.731184 15 H 2.185361 2.446580 2.410316 3.982823 4.755946 16 H 1.101314 3.105461 4.228107 4.828025 4.172308 11 12 13 14 15 11 H 0.000000 12 H 1.846865 0.000000 13 H 3.104436 2.496177 0.000000 14 H 3.849075 4.222860 2.458113 0.000000 15 H 3.460131 4.435516 3.102580 1.865124 0.000000 16 H 2.383273 2.632585 1.861341 3.113807 2.526486 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 0.079125 -1.455617 0.507153 2 6 0 1.075438 -0.939322 -0.334551 3 6 0 1.370059 0.475573 -0.293801 4 6 0 0.619908 1.290268 0.576784 5 6 0 -1.223247 0.958050 -0.334708 6 6 0 -1.571792 -0.389415 -0.192909 7 1 0 0.324855 0.881371 1.567108 8 1 0 0.689279 2.387587 0.558758 9 1 0 2.017499 0.924577 -1.064812 10 1 0 1.477039 -1.554179 -1.157060 11 1 0 0.001470 -1.083804 1.546830 12 1 0 -0.262359 -2.494909 0.384898 13 1 0 -1.637915 -1.022786 -1.088738 14 1 0 -0.906064 1.311836 -1.325916 15 1 0 -1.619238 1.727792 0.346523 16 1 0 -2.181514 -0.714708 0.664596 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2998474 3.9070448 2.5049856 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0905299352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998196 0.001404 0.006105 0.059709 Ang= 6.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.117428589334 A.U. after 14 cycles NFock= 13 Conv=0.59D-08 -V/T= 1.0055 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 -0.005605238 -0.012205464 0.001638273 2 6 -0.011132146 -0.026514168 0.043129593 3 6 0.028652292 0.031967099 -0.024879128 4 6 0.001588672 0.001464291 -0.021529320 5 6 -0.011145979 0.009961756 0.004005190 6 6 -0.012876932 0.008717824 0.000462876 7 1 0.000756158 -0.007032402 -0.000818333 8 1 -0.001525836 -0.001239009 -0.004305875 9 1 0.002151702 0.004917101 -0.000258573 10 1 -0.001676863 0.000798455 0.004867590 11 1 0.003139018 -0.003517501 -0.002156100 12 1 -0.000679743 -0.002277363 0.000016349 13 1 0.000853929 -0.000381902 -0.000121445 14 1 0.001182674 -0.001474890 0.001453961 15 1 0.005098284 -0.000583955 -0.002078878 16 1 0.001220008 -0.002599872 0.000573822 ------------------------------------------------------------------- Cartesian Forces: Max 0.043129593 RMS 0.011627155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057189115 RMS 0.006440622 Search for a saddle point. Step number 19 out of a maximum of 100 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 --- -0.04252 -0.00895 0.01641 0.02011 0.02309 Eigenvalues --- 0.02471 0.04028 0.04893 0.05257 0.05586 Eigenvalues --- 0.05924 0.06258 0.06411 0.06833 0.07358 Eigenvalues --- 0.07769 0.08115 0.08490 0.09168 0.10171 Eigenvalues --- 0.10527 0.11214 0.11898 0.15347 0.15800 Eigenvalues --- 0.16042 0.17091 0.18532 0.37000 0.37000 Eigenvalues --- 0.37004 0.37083 0.37193 0.37230 0.37231 Eigenvalues --- 0.37505 0.41056 0.46685 0.49657 0.56610 Eigenvalues --- 0.58640 0.599291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 A4 A16 A38 1 0.40571 0.40277 -0.23009 -0.22699 -0.22276 A39 D23 D4 D3 D26 1 0.21151 -0.20912 0.20673 0.20628 -0.19897 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02531 -0.07481 -0.00916 -0.04252 2 R2 -0.13040 0.40277 0.00137 -0.00895 3 R3 0.02258 0.01595 -0.00018 0.01641 4 R4 0.00097 -0.00076 -0.00468 0.02011 5 R5 -0.03510 0.10007 -0.00182 0.02309 6 R6 0.00103 0.00547 0.00161 0.02471 7 R7 -0.01101 -0.07737 -0.00232 0.04028 8 R8 0.00103 0.00456 0.00178 0.04893 9 R9 -0.16108 0.40571 0.00204 0.05257 10 R10 0.01205 0.01596 0.00111 0.05586 11 R11 0.00094 -0.00374 -0.00018 0.05924 12 R12 0.03723 -0.07775 -0.00107 0.06258 13 R13 0.22602 -0.03214 -0.00063 0.06411 14 R14 0.00013 -0.00596 0.00060 0.06833 15 R15 0.00020 -0.00425 0.00132 0.07358 16 R16 0.24030 -0.04092 -0.00148 0.07769 17 R17 0.00012 -0.00488 0.00202 0.08115 18 R18 0.00019 -0.00440 0.00125 0.08490 19 A1 -0.07140 0.03551 0.00281 0.09168 20 A2 0.08280 0.04683 -0.00297 0.10171 21 A3 -0.06658 0.02851 -0.00344 0.10527 22 A4 0.19403 -0.23009 -0.00347 0.11214 23 A5 0.00665 0.01613 -0.00027 0.11898 24 A6 -0.07580 0.01203 -0.00226 0.15347 25 A7 0.04420 0.01504 -0.00315 0.15800 26 A8 -0.02124 0.00588 -0.00420 0.16042 27 A9 -0.02157 -0.02050 -0.00105 0.17091 28 A10 0.00548 0.02428 0.00028 0.18532 29 A11 -0.00217 -0.02629 0.00011 0.37000 30 A12 -0.00374 0.00450 0.00004 0.37000 31 A13 -0.04008 0.05195 0.00109 0.37004 32 A14 0.07636 0.03610 0.00335 0.37083 33 A15 -0.05182 0.01754 -0.00100 0.37193 34 A16 0.20476 -0.22699 0.00008 0.37230 35 A17 -0.04924 -0.00167 -0.00012 0.37231 36 A18 -0.07012 0.02286 -0.00272 0.37505 37 A19 0.00413 -0.00108 0.00737 0.41056 38 A20 0.07213 -0.11525 -0.05014 0.46685 39 A21 0.03942 -0.01389 0.00253 0.49657 40 A22 0.06036 0.01905 0.01808 0.56610 41 A23 -0.00812 0.04053 0.00342 0.58640 42 A24 -0.03161 0.01049 -0.03762 0.59929 43 A25 0.04402 -0.09455 0.000001000.00000 44 A26 -0.00656 -0.05498 0.000001000.00000 45 A27 -0.00817 0.00120 0.000001000.00000 46 A28 0.03571 -0.01078 0.000001000.00000 47 A29 0.06062 -0.08438 0.000001000.00000 48 A30 0.03050 -0.04290 0.000001000.00000 49 A31 0.10207 -0.02093 0.000001000.00000 50 A32 -0.01643 0.03457 0.000001000.00000 51 A33 -0.03170 0.02414 0.000001000.00000 52 A34 0.00882 -0.06420 0.000001000.00000 53 A35 -0.00566 -0.04677 0.000001000.00000 54 A36 -0.00825 0.00124 0.000001000.00000 55 A37 -0.27827 0.13090 0.000001000.00000 56 A38 0.13917 -0.22276 0.000001000.00000 57 A39 -0.16458 0.21151 0.000001000.00000 58 D1 -0.00660 -0.03076 0.000001000.00000 59 D2 -0.01104 -0.03031 0.000001000.00000 60 D3 -0.21720 0.20628 0.000001000.00000 61 D4 -0.22164 0.20673 0.000001000.00000 62 D5 -0.07300 0.02417 0.000001000.00000 63 D6 -0.07744 0.02462 0.000001000.00000 64 D7 0.02042 -0.00720 0.000001000.00000 65 D8 0.03719 -0.00822 0.000001000.00000 66 D9 0.03272 -0.01227 0.000001000.00000 67 D10 0.14131 -0.01050 0.000001000.00000 68 D11 0.15808 -0.01152 0.000001000.00000 69 D12 0.15361 -0.01557 0.000001000.00000 70 D13 0.11572 -0.05638 0.000001000.00000 71 D14 0.13249 -0.05740 0.000001000.00000 72 D15 0.12802 -0.06145 0.000001000.00000 73 D16 0.05281 -0.08606 0.000001000.00000 74 D17 -0.08377 0.08883 0.000001000.00000 75 D18 -0.00733 0.02885 0.000001000.00000 76 D19 -0.00462 0.01500 0.000001000.00000 77 D20 -0.00294 0.03176 0.000001000.00000 78 D21 -0.00023 0.01790 0.000001000.00000 79 D22 -0.01183 0.01650 0.000001000.00000 80 D23 0.21791 -0.20912 0.000001000.00000 81 D24 0.09349 -0.02358 0.000001000.00000 82 D25 -0.01435 0.02664 0.000001000.00000 83 D26 0.21539 -0.19897 0.000001000.00000 84 D27 0.09096 -0.01343 0.000001000.00000 85 D28 0.00357 -0.08651 0.000001000.00000 86 D29 -0.02259 -0.07703 0.000001000.00000 87 D30 -0.01496 -0.08062 0.000001000.00000 88 D31 -0.10444 -0.09135 0.000001000.00000 89 D32 -0.13060 -0.08187 0.000001000.00000 90 D33 -0.12297 -0.08545 0.000001000.00000 91 D34 -0.07864 -0.05098 0.000001000.00000 92 D35 -0.10480 -0.04150 0.000001000.00000 93 D36 -0.09718 -0.04509 0.000001000.00000 94 D37 -0.00641 0.07000 0.000001000.00000 95 D38 -0.09722 0.16522 0.000001000.00000 96 D39 0.04046 0.02070 0.000001000.00000 97 D40 -0.01285 0.04444 0.000001000.00000 98 D41 -0.10275 0.12477 0.000001000.00000 99 D42 0.03492 -0.01975 0.000001000.00000 100 D43 0.08241 -0.05363 0.000001000.00000 101 D44 0.08151 -0.03874 0.000001000.00000 102 D45 -0.00839 0.04160 0.000001000.00000 103 D46 0.12929 -0.10293 0.000001000.00000 104 D47 -0.04466 0.08351 0.000001000.00000 105 D48 -0.04556 0.09840 0.000001000.00000 106 D49 -0.13546 0.17873 0.000001000.00000 107 D50 0.00222 0.03421 0.000001000.00000 108 D51 0.11075 -0.00744 0.000001000.00000 109 D52 0.18061 -0.02366 0.000001000.00000 110 D53 0.16778 -0.03488 0.000001000.00000 RFO step: Lambda0=1.888916598D-03 Lambda=-1.10564587D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.660 Iteration 1 RMS(Cart)= 0.04660796 RMS(Int)= 0.00174399 Iteration 2 RMS(Cart)= 0.00153872 RMS(Int)= 0.00082602 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00082602 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65079 -0.01222 0.00000 -0.03183 -0.03243 2.61836 R2 3.94242 -0.00771 0.00000 0.06280 0.06385 4.00627 R3 2.09172 -0.00198 0.00000 0.00395 0.00440 2.09612 R4 2.08015 -0.00140 0.00000 -0.00618 -0.00618 2.07396 R5 2.73220 -0.05719 0.00000 -0.08213 -0.08185 2.65034 R6 2.08372 -0.00447 0.00000 -0.00839 -0.00839 2.07533 R7 2.66202 -0.01917 0.00000 -0.05405 -0.05318 2.60884 R8 2.08320 -0.00502 0.00000 -0.00958 -0.00958 2.07362 R9 3.93608 -0.00774 0.00000 0.05917 0.05924 3.99532 R10 2.10006 -0.00401 0.00000 0.00025 0.00189 2.10195 R11 2.07805 -0.00211 0.00000 -0.00801 -0.00801 2.07004 R12 2.64376 -0.00942 0.00000 -0.02639 -0.02606 2.61770 R13 4.63634 -0.00547 0.00000 -0.09663 -0.09807 4.53828 R14 2.07721 0.00048 0.00000 0.00094 0.00094 2.07815 R15 2.08161 -0.00114 0.00000 -0.00513 -0.00513 2.07647 R16 4.62270 -0.00504 0.00000 -0.09599 -0.09702 4.52568 R17 2.07702 0.00042 0.00000 0.00163 0.00163 2.07865 R18 2.08118 -0.00113 0.00000 -0.00547 -0.00547 2.07571 A1 1.74427 0.00052 0.00000 0.02754 0.02580 1.77007 A2 2.08266 -0.00217 0.00000 -0.01422 -0.01497 2.06769 A3 2.09579 0.00112 0.00000 0.02025 0.02034 2.11612 A4 1.65891 0.00162 0.00000 -0.08673 -0.08586 1.57305 A5 1.77191 -0.00164 0.00000 0.00831 0.00830 1.78021 A6 1.98199 0.00075 0.00000 0.01755 0.01692 1.99891 A7 2.08061 0.00325 0.00000 0.01166 0.01090 2.09151 A8 2.09560 0.00066 0.00000 0.00660 0.00699 2.10259 A9 2.08575 -0.00332 0.00000 -0.01496 -0.01474 2.07101 A10 2.06562 0.00476 0.00000 0.00553 0.00629 2.07191 A11 2.09273 -0.00356 0.00000 -0.01160 -0.01198 2.08075 A12 2.10533 -0.00070 0.00000 0.00720 0.00675 2.11208 A13 1.67955 0.00224 0.00000 0.01111 0.00955 1.68909 A14 2.07068 -0.00077 0.00000 -0.00991 -0.01043 2.06025 A15 2.13339 -0.00078 0.00000 0.02280 0.02211 2.15550 A16 1.66729 0.00202 0.00000 -0.08429 -0.08368 1.58361 A17 1.78013 -0.00228 0.00000 0.01801 0.01800 1.79813 A18 1.98070 0.00063 0.00000 0.01001 0.00977 1.99047 A19 1.90681 -0.00640 0.00000 -0.02319 -0.02419 1.88263 A20 1.65884 0.00179 0.00000 -0.02034 -0.01996 1.63888 A21 1.50678 0.00526 0.00000 0.02164 0.02181 1.52859 A22 1.61935 -0.00462 0.00000 -0.05716 -0.05778 1.56157 A23 2.06381 -0.00037 0.00000 -0.01901 -0.01960 2.04421 A24 2.11858 0.00040 0.00000 0.02610 0.02592 2.14449 A25 2.12584 0.00136 0.00000 -0.00878 -0.01284 2.11300 A26 1.33799 0.00426 0.00000 0.06090 0.06309 1.40107 A27 2.02250 -0.00011 0.00000 0.00346 0.00374 2.02624 A28 1.90614 -0.00398 0.00000 -0.01350 -0.01436 1.89178 A29 1.59740 0.00247 0.00000 -0.03717 -0.03621 1.56119 A30 1.59668 0.00152 0.00000 0.03221 0.03117 1.62785 A31 1.75713 -0.00286 0.00000 0.00487 0.00532 1.76245 A32 2.07991 -0.00146 0.00000 -0.01517 -0.01621 2.06370 A33 2.09593 0.00173 0.00000 0.02329 0.02370 2.11964 A34 2.04291 0.00242 0.00000 -0.02501 -0.02546 2.01745 A35 1.28541 0.00137 0.00000 0.01411 0.01389 1.29929 A36 2.01651 -0.00018 0.00000 0.00005 0.00041 2.01691 A37 2.77590 -0.00278 0.00000 0.09448 0.09243 2.86833 A38 5.31667 -0.00124 0.00000 -0.06601 -0.06798 5.24869 A39 1.01510 -0.00162 0.00000 0.07143 0.07189 1.08698 D1 1.06884 0.00328 0.00000 -0.01480 -0.01499 1.05385 D2 -1.85181 0.00069 0.00000 -0.02983 -0.03012 -1.88193 D3 -0.70425 0.00168 0.00000 0.07531 0.07494 -0.62931 D4 2.65829 -0.00091 0.00000 0.06028 0.05980 2.71809 D5 2.98216 0.00207 0.00000 0.02194 0.02213 3.00429 D6 0.06151 -0.00052 0.00000 0.00691 0.00700 0.06851 D7 -0.79843 0.00341 0.00000 0.08536 0.08581 -0.71262 D8 1.32580 0.00190 0.00000 0.04970 0.05076 1.37656 D9 -2.93979 0.00188 0.00000 0.04956 0.05027 -2.88951 D10 1.31301 0.00169 0.00000 0.05402 0.05357 1.36657 D11 -2.84595 0.00018 0.00000 0.01837 0.01853 -2.82743 D12 -0.82835 0.00016 0.00000 0.01822 0.01803 -0.81032 D13 -2.95763 0.00259 0.00000 0.05069 0.05067 -2.90696 D14 -0.83340 0.00107 0.00000 0.01503 0.01563 -0.81777 D15 1.18420 0.00106 0.00000 0.01488 0.01514 1.19934 D16 1.82180 0.00107 0.00000 -0.02337 -0.02261 1.79919 D17 -1.83102 0.00089 0.00000 0.02831 0.02862 -1.80240 D18 -0.02253 -0.00044 0.00000 -0.00605 -0.00648 -0.02901 D19 -2.95459 -0.00299 0.00000 -0.01293 -0.01304 -2.96763 D20 2.89938 0.00264 0.00000 0.01163 0.01109 2.91047 D21 -0.03268 0.00009 0.00000 0.00475 0.00453 -0.02814 D22 -1.09557 -0.00404 0.00000 -0.00475 -0.00481 -1.10037 D23 0.64612 -0.00057 0.00000 -0.09800 -0.09769 0.54843 D24 -2.98785 -0.00256 0.00000 -0.04202 -0.04180 -3.02966 D25 1.83492 -0.00182 0.00000 -0.00016 -0.00045 1.83447 D26 -2.70658 0.00165 0.00000 -0.09341 -0.09333 -2.79992 D27 -0.05737 -0.00034 0.00000 -0.03743 -0.03745 -0.09482 D28 1.13343 -0.00302 0.00000 0.05201 0.05321 1.18664 D29 -1.00081 -0.00136 0.00000 0.09015 0.09060 -0.91021 D30 -3.01990 -0.00155 0.00000 0.08464 0.08509 -2.93481 D31 -0.95520 -0.00298 0.00000 0.07544 0.07606 -0.87913 D32 -3.08943 -0.00132 0.00000 0.11358 0.11345 -2.97598 D33 1.17466 -0.00152 0.00000 0.10807 0.10794 1.28260 D34 -2.97035 -0.00374 0.00000 0.08496 0.08563 -2.88472 D35 1.17860 -0.00208 0.00000 0.12311 0.12302 1.30161 D36 -0.84050 -0.00227 0.00000 0.11759 0.11751 -0.72299 D37 -0.19784 0.00197 0.00000 -0.06982 -0.06909 -0.26693 D38 -1.99742 0.00221 0.00000 -0.00732 -0.00818 -2.00560 D39 1.60874 0.00204 0.00000 -0.02687 -0.02758 1.58116 D40 -0.11573 0.00154 0.00000 -0.03661 -0.03569 -0.15143 D41 -2.37483 0.00183 0.00000 0.00339 0.00450 -2.37034 D42 1.23132 0.00166 0.00000 -0.01616 -0.01490 1.21642 D43 1.67072 -0.00027 0.00000 -0.12090 -0.11887 1.55185 D44 2.13024 -0.00032 0.00000 -0.09840 -0.09815 2.03209 D45 -0.12886 -0.00004 0.00000 -0.05840 -0.05796 -0.18683 D46 -2.80589 -0.00020 0.00000 -0.07795 -0.07736 -2.88325 D47 -1.90272 -0.00054 0.00000 -0.09284 -0.09115 -1.99387 D48 -1.44320 -0.00058 0.00000 -0.07033 -0.07043 -1.51363 D49 2.58088 -0.00030 0.00000 -0.03034 -0.03024 2.55064 D50 -0.09614 -0.00046 0.00000 -0.04989 -0.04964 -0.14578 D51 -1.94941 0.00325 0.00000 0.04994 0.05015 -1.89926 D52 0.33315 0.00061 0.00000 0.01679 0.01655 0.34971 D53 2.26647 0.00071 0.00000 0.02598 0.02580 2.29227 Item Value Threshold Converged? Maximum Force 0.057189 0.000450 NO RMS Force 0.006441 0.000300 NO Maximum Displacement 0.170044 0.001800 NO RMS Displacement 0.046665 0.001200 NO Predicted change in Energy=-5.579309D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.546448 1.029785 -0.422779 2 6 0 -1.545574 0.105396 -0.681758 3 6 0 -2.075127 -0.661677 0.366185 4 6 0 -1.557228 -0.497901 1.635376 5 6 0 0.403624 -1.151814 1.191038 6 6 0 0.984900 -0.213847 0.353666 7 1 0 -1.173410 0.507132 1.917892 8 1 0 -1.838906 -1.124213 2.488803 9 1 0 -2.742409 -1.500646 0.131753 10 1 0 -1.793063 -0.172340 -1.715051 11 1 0 -0.579720 1.590313 0.533812 12 1 0 -0.026835 1.549757 -1.237717 13 1 0 1.241804 -0.519419 -0.671305 14 1 0 0.066575 -2.092805 0.732460 15 1 0 0.589214 -1.181052 2.273680 16 1 0 1.557694 0.634041 0.753064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385575 0.000000 3 C 2.412543 1.402502 0.000000 4 C 2.755269 2.394413 1.380538 0.000000 5 C 2.875138 2.981160 2.657974 2.114233 0.000000 6 C 2.120027 2.752693 3.092649 2.861099 1.385229 7 H 2.478909 2.656704 2.141729 1.112306 2.401553 8 H 3.845447 3.413274 2.185234 1.095420 2.591119 9 H 3.396002 2.161847 1.097312 2.161257 3.337857 10 H 2.160815 1.098218 2.156515 3.374459 3.772289 11 H 1.109218 2.148362 2.708467 2.555309 2.986331 12 H 1.097494 2.168372 3.414446 3.845734 3.658229 13 H 2.379000 2.856568 3.478312 3.627095 2.137941 14 H 3.385401 3.071013 2.601763 2.448614 1.099708 15 H 3.667209 3.866120 3.317680 2.341226 1.098823 16 H 2.442670 3.459545 3.876331 3.429651 2.170940 6 7 8 9 10 6 C 0.000000 7 H 2.761325 0.000000 8 H 3.655333 1.852056 0.000000 9 H 3.949422 3.111788 2.552196 0.000000 10 H 3.463870 3.747524 4.310517 2.465023 0.000000 11 H 2.394887 1.855108 3.574380 3.793798 3.104276 12 H 2.581939 3.515618 4.931599 4.307522 2.512573 13 H 1.099972 3.686598 4.454529 4.181107 3.228047 14 H 2.125391 3.114881 2.766545 2.932898 3.624466 15 H 2.185980 2.466453 2.438293 3.973626 4.754232 16 H 1.098420 2.971844 4.200135 4.840847 4.239035 11 12 13 14 15 11 H 0.000000 12 H 1.856244 0.000000 13 H 3.036647 2.492339 0.000000 14 H 3.744665 4.142291 2.413972 0.000000 15 H 3.474768 4.490740 3.088134 1.865424 0.000000 16 H 2.351822 2.704159 1.859861 3.107981 2.558278 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 0.225704 -1.433883 0.478258 2 6 0 1.160013 -0.815390 -0.336819 3 6 0 1.327848 0.575660 -0.274991 4 6 0 0.525053 1.303161 0.580667 5 6 0 -1.315127 0.846139 -0.354666 6 6 0 -1.568838 -0.501346 -0.157752 7 1 0 0.184999 0.814927 1.520462 8 1 0 0.517627 2.397905 0.618437 9 1 0 1.945171 1.074898 -1.032464 10 1 0 1.631538 -1.366693 -1.161327 11 1 0 0.072090 -1.036655 1.502454 12 1 0 -0.016226 -2.497961 0.361215 13 1 0 -1.587594 -1.161437 -1.037448 14 1 0 -0.969158 1.150513 -1.353175 15 1 0 -1.770321 1.634800 0.260334 16 1 0 -2.136040 -0.856351 0.713327 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4544099 3.8436155 2.5119588 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6119200386 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999133 -0.001678 0.000148 -0.041608 Ang= -4.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.115548170489 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 1.0054 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 -0.003490205 0.004190148 0.002476241 2 6 0.002616322 -0.003199631 0.001002396 3 6 0.002828311 0.000685960 -0.004730338 4 6 0.002015469 0.007667005 0.005079676 5 6 -0.002091060 0.003168480 -0.000121364 6 6 -0.003390917 -0.000772249 -0.000443314 7 1 -0.001580117 -0.007238979 0.004692898 8 1 -0.000979793 -0.003165506 -0.002155412 9 1 -0.002285401 -0.000409895 0.000040941 10 1 -0.001174217 0.000910540 -0.001550078 11 1 0.004537734 0.000283582 -0.005275429 12 1 0.000630613 -0.001870711 -0.000583386 13 1 0.000213124 0.001890539 -0.001332249 14 1 0.000684474 -0.003086929 0.002932652 15 1 0.001585828 0.001598589 -0.000916852 16 1 -0.000120165 -0.000650943 0.000883618 ------------------------------------------------------------------- Cartesian Forces: Max 0.007667005 RMS 0.002837928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005431171 RMS 0.001462128 Search for a saddle point. Step number 20 out of a maximum of 100 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 --- -0.04828 0.00461 0.01645 0.01976 0.02299 Eigenvalues --- 0.02457 0.03918 0.04994 0.05223 0.05375 Eigenvalues --- 0.05696 0.06277 0.06588 0.07191 0.07333 Eigenvalues --- 0.07836 0.08082 0.08563 0.09112 0.10004 Eigenvalues --- 0.10481 0.11204 0.11866 0.15394 0.15824 Eigenvalues --- 0.16031 0.17114 0.18706 0.37000 0.37001 Eigenvalues --- 0.37006 0.37083 0.37193 0.37230 0.37231 Eigenvalues --- 0.37507 0.40998 0.48495 0.49548 0.57767 Eigenvalues --- 0.59170 0.612591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 A4 A38 A16 1 0.41180 0.41080 -0.23881 -0.23841 -0.23555 A39 D23 D3 D26 D4 1 0.22631 -0.22302 0.21321 -0.21162 0.20899 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02672 -0.07331 -0.00004 -0.04828 2 R2 -0.13074 0.41080 -0.00285 0.00461 3 R3 0.02352 0.01583 -0.00060 0.01645 4 R4 0.00139 -0.00152 -0.00597 0.01976 5 R5 -0.03642 0.10907 -0.00281 0.02299 6 R6 0.00143 0.00742 0.00236 0.02457 7 R7 -0.01245 -0.07111 -0.00225 0.03918 8 R8 0.00138 0.00682 0.00124 0.04994 9 R9 -0.15729 0.41180 0.00096 0.05223 10 R10 0.00684 0.01491 -0.00114 0.05375 11 R11 0.00129 -0.00370 0.00013 0.05696 12 R12 0.03647 -0.07523 -0.00164 0.06277 13 R13 0.24849 -0.06379 0.00029 0.06588 14 R14 0.00067 -0.00405 -0.00064 0.07191 15 R15 0.00063 -0.00526 -0.00169 0.07333 16 R16 0.26199 -0.07168 -0.00270 0.07836 17 R17 0.00068 -0.00341 0.00096 0.08082 18 R18 0.00060 -0.00490 -0.00212 0.08563 19 A1 -0.07566 0.03251 0.00256 0.09112 20 A2 0.09126 0.04295 0.00127 0.10004 21 A3 -0.06502 0.02884 -0.00013 0.10481 22 A4 0.19774 -0.23881 0.00151 0.11204 23 A5 0.00926 0.01622 -0.00298 0.11866 24 A6 -0.07789 0.01062 -0.00257 0.15394 25 A7 0.04238 0.01827 -0.00234 0.15824 26 A8 -0.02021 0.00449 -0.00403 0.16031 27 A9 -0.02136 -0.02156 0.00095 0.17114 28 A10 0.00215 0.02652 -0.00156 0.18706 29 A11 -0.00089 -0.02771 -0.00007 0.37000 30 A12 -0.00197 0.00384 -0.00021 0.37001 31 A13 -0.04609 0.04348 0.00157 0.37006 32 A14 0.08175 0.03007 0.00127 0.37083 33 A15 -0.04739 0.02055 -0.00095 0.37193 34 A16 0.20788 -0.23555 0.00009 0.37230 35 A17 -0.04546 0.00416 0.00014 0.37231 36 A18 -0.07185 0.02010 0.00003 0.37507 37 A19 0.00095 0.00061 0.00339 0.40998 38 A20 0.07143 -0.11510 0.00188 0.48495 39 A21 0.04027 -0.01261 0.00111 0.49548 40 A22 0.05325 0.01387 -0.00854 0.57767 41 A23 -0.00564 0.03140 0.00071 0.59170 42 A24 -0.02879 0.01675 0.00205 0.61259 43 A25 0.05414 -0.09770 0.000001000.00000 44 A26 -0.00848 -0.03723 0.000001000.00000 45 A27 -0.00885 -0.00100 0.000001000.00000 46 A28 0.03258 -0.00756 0.000001000.00000 47 A29 0.05974 -0.09046 0.000001000.00000 48 A30 0.03285 -0.03596 0.000001000.00000 49 A31 0.10094 -0.00595 0.000001000.00000 50 A32 -0.01340 0.02581 0.000001000.00000 51 A33 -0.03138 0.02877 0.000001000.00000 52 A34 0.01042 -0.07805 0.000001000.00000 53 A35 -0.00728 -0.04116 0.000001000.00000 54 A36 -0.00806 0.00053 0.000001000.00000 55 A37 -0.27592 0.13798 0.000001000.00000 56 A38 0.15547 -0.23841 0.000001000.00000 57 A39 -0.17312 0.22631 0.000001000.00000 58 D1 0.00209 -0.03586 0.000001000.00000 59 D2 0.00000 -0.04008 0.000001000.00000 60 D3 -0.20997 0.21321 0.000001000.00000 61 D4 -0.21206 0.20899 0.000001000.00000 62 D5 -0.07167 0.02162 0.000001000.00000 63 D6 -0.07376 0.01740 0.000001000.00000 64 D7 0.01528 0.01861 0.000001000.00000 65 D8 0.02931 0.01072 0.000001000.00000 66 D9 0.02530 0.00534 0.000001000.00000 67 D10 0.14622 0.01094 0.000001000.00000 68 D11 0.16026 0.00305 0.000001000.00000 69 D12 0.15624 -0.00233 0.000001000.00000 70 D13 0.11378 -0.03281 0.000001000.00000 71 D14 0.12781 -0.04070 0.000001000.00000 72 D15 0.12379 -0.04608 0.000001000.00000 73 D16 0.03529 -0.09035 0.000001000.00000 74 D17 -0.09449 0.09301 0.000001000.00000 75 D18 -0.00729 0.02545 0.000001000.00000 76 D19 -0.00313 0.01061 0.000001000.00000 77 D20 -0.00527 0.03255 0.000001000.00000 78 D21 -0.00112 0.01770 0.000001000.00000 79 D22 -0.02011 0.01806 0.000001000.00000 80 D23 0.20588 -0.22302 0.000001000.00000 81 D24 0.08940 -0.02754 0.000001000.00000 82 D25 -0.02420 0.02946 0.000001000.00000 83 D26 0.20179 -0.21162 0.000001000.00000 84 D27 0.08531 -0.01614 0.000001000.00000 85 D28 0.01091 -0.06411 0.000001000.00000 86 D29 -0.01268 -0.05084 0.000001000.00000 87 D30 -0.00506 -0.05073 0.000001000.00000 88 D31 -0.09755 -0.06446 0.000001000.00000 89 D32 -0.12115 -0.05120 0.000001000.00000 90 D33 -0.11352 -0.05108 0.000001000.00000 91 D34 -0.07203 -0.02426 0.000001000.00000 92 D35 -0.09562 -0.01100 0.000001000.00000 93 D36 -0.08800 -0.01088 0.000001000.00000 94 D37 -0.01026 0.04368 0.000001000.00000 95 D38 -0.09659 0.14692 0.000001000.00000 96 D39 0.03935 0.00699 0.000001000.00000 97 D40 -0.01881 0.02716 0.000001000.00000 98 D41 -0.10657 0.11736 0.000001000.00000 99 D42 0.02937 -0.02257 0.000001000.00000 100 D43 0.07449 -0.08128 0.000001000.00000 101 D44 0.07592 -0.06823 0.000001000.00000 102 D45 -0.01184 0.02197 0.000001000.00000 103 D46 0.12410 -0.11796 0.000001000.00000 104 D47 -0.04956 0.05203 0.000001000.00000 105 D48 -0.04813 0.06508 0.000001000.00000 106 D49 -0.13588 0.15528 0.000001000.00000 107 D50 0.00005 0.01535 0.000001000.00000 108 D51 0.11455 0.01064 0.000001000.00000 109 D52 0.18190 -0.01053 0.000001000.00000 110 D53 0.16880 -0.01788 0.000001000.00000 RFO step: Lambda0=3.930184955D-08 Lambda=-3.93442010D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04533788 RMS(Int)= 0.00148268 Iteration 2 RMS(Cart)= 0.00135885 RMS(Int)= 0.00063010 Iteration 3 RMS(Cart)= 0.00000106 RMS(Int)= 0.00063010 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61836 0.00111 0.00000 0.00104 0.00043 2.61879 R2 4.00627 -0.00050 0.00000 -0.00887 -0.00855 3.99772 R3 2.09612 -0.00309 0.00000 -0.00622 -0.00686 2.08926 R4 2.07396 -0.00015 0.00000 0.00260 0.00260 2.07657 R5 2.65034 0.00170 0.00000 -0.00479 -0.00465 2.64570 R6 2.07533 0.00149 0.00000 0.00434 0.00434 2.07968 R7 2.60884 0.00523 0.00000 0.00580 0.00655 2.61539 R8 2.07362 0.00169 0.00000 0.00478 0.00478 2.07840 R9 3.99532 0.00013 0.00000 -0.00836 -0.00905 3.98627 R10 2.10195 -0.00543 0.00000 -0.01081 -0.00937 2.09258 R11 2.07004 0.00038 0.00000 0.00392 0.00392 2.07397 R12 2.61770 0.00213 0.00000 0.00170 0.00183 2.61953 R13 4.53828 -0.00117 0.00000 -0.00273 -0.00317 4.53510 R14 2.07815 0.00121 0.00000 0.00054 0.00054 2.07868 R15 2.07647 -0.00068 0.00000 0.00138 0.00138 2.07786 R16 4.52568 -0.00132 0.00000 -0.01066 -0.01050 4.51518 R17 2.07865 0.00077 0.00000 -0.00059 -0.00059 2.07805 R18 2.07571 -0.00024 0.00000 0.00206 0.00206 2.07777 A1 1.77007 -0.00243 0.00000 -0.00381 -0.00407 1.76600 A2 2.06769 0.00168 0.00000 0.03264 0.03202 2.09971 A3 2.11612 -0.00005 0.00000 -0.02020 -0.01977 2.09635 A4 1.57305 0.00030 0.00000 0.00005 0.00015 1.57320 A5 1.78021 0.00052 0.00000 -0.00512 -0.00515 1.77506 A6 1.99891 -0.00078 0.00000 -0.00659 -0.00651 1.99240 A7 2.09151 0.00142 0.00000 0.02191 0.02087 2.11238 A8 2.10259 -0.00093 0.00000 -0.01226 -0.01175 2.09084 A9 2.07101 -0.00044 0.00000 -0.00794 -0.00749 2.06353 A10 2.07191 0.00188 0.00000 0.02315 0.02348 2.09539 A11 2.08075 -0.00084 0.00000 -0.00932 -0.00956 2.07119 A12 2.11208 -0.00098 0.00000 -0.01200 -0.01220 2.09989 A13 1.68909 -0.00265 0.00000 0.01577 0.01438 1.70347 A14 2.06025 0.00091 0.00000 0.02468 0.02515 2.08541 A15 2.15550 0.00003 0.00000 -0.02466 -0.02482 2.13068 A16 1.58361 0.00070 0.00000 0.00530 0.00505 1.58865 A17 1.79813 0.00122 0.00000 -0.00886 -0.00794 1.79019 A18 1.99047 -0.00054 0.00000 -0.00369 -0.00382 1.98665 A19 1.88263 0.00056 0.00000 0.02685 0.02540 1.90803 A20 1.63888 0.00029 0.00000 -0.02105 -0.01998 1.61891 A21 1.52859 0.00005 0.00000 0.00428 0.00491 1.53350 A22 1.56157 0.00240 0.00000 0.06639 0.06613 1.62770 A23 2.04421 -0.00046 0.00000 0.02020 0.02017 2.06438 A24 2.14449 0.00057 0.00000 -0.01905 -0.01927 2.12522 A25 2.11300 -0.00065 0.00000 -0.01113 -0.01480 2.09820 A26 1.40107 -0.00073 0.00000 -0.05463 -0.05292 1.34815 A27 2.02624 -0.00049 0.00000 -0.00658 -0.00645 2.01978 A28 1.89178 0.00219 0.00000 0.01348 0.01289 1.90467 A29 1.56119 -0.00127 0.00000 0.00505 0.00555 1.56674 A30 1.62785 -0.00063 0.00000 -0.01517 -0.01555 1.61231 A31 1.76245 0.00287 0.00000 0.01544 0.01499 1.77744 A32 2.06370 -0.00019 0.00000 0.01945 0.01899 2.08269 A33 2.11964 0.00004 0.00000 -0.01782 -0.01731 2.10233 A34 2.01745 -0.00205 0.00000 -0.00052 -0.00046 2.01700 A35 1.29929 -0.00062 0.00000 -0.02441 -0.02454 1.27475 A36 2.01691 -0.00005 0.00000 -0.00293 -0.00294 2.01398 A37 2.86833 -0.00208 0.00000 -0.08910 -0.08969 2.77865 A38 5.24869 -0.00055 0.00000 -0.01165 -0.01272 5.23597 A39 1.08698 0.00032 0.00000 0.00027 0.00035 1.08734 D1 1.05385 -0.00062 0.00000 -0.02272 -0.02312 1.03073 D2 -1.88193 -0.00082 0.00000 -0.03139 -0.03165 -1.91358 D3 -0.62931 -0.00003 0.00000 -0.02924 -0.02943 -0.65875 D4 2.71809 -0.00023 0.00000 -0.03791 -0.03796 2.68013 D5 3.00429 -0.00177 0.00000 -0.04123 -0.04124 2.96306 D6 0.06851 -0.00197 0.00000 -0.04990 -0.04977 0.01874 D7 -0.71262 0.00015 0.00000 -0.02537 -0.02466 -0.73728 D8 1.37656 -0.00013 0.00000 -0.00027 0.00036 1.37693 D9 -2.88951 -0.00027 0.00000 -0.00316 -0.00254 -2.89205 D10 1.36657 0.00167 0.00000 0.00771 0.00776 1.37434 D11 -2.82743 0.00138 0.00000 0.03281 0.03279 -2.79464 D12 -0.81032 0.00125 0.00000 0.02992 0.02988 -0.78044 D13 -2.90696 0.00099 0.00000 0.00042 0.00060 -2.90636 D14 -0.81777 0.00070 0.00000 0.02553 0.02562 -0.79215 D15 1.19934 0.00056 0.00000 0.02264 0.02272 1.22205 D16 1.79919 -0.00240 0.00000 -0.00014 -0.00035 1.79884 D17 -1.80240 -0.00063 0.00000 0.00636 0.00631 -1.79609 D18 -0.02901 -0.00013 0.00000 0.00878 0.00856 -0.02046 D19 -2.96763 -0.00037 0.00000 0.00024 0.00038 -2.96724 D20 2.91047 0.00001 0.00000 0.01670 0.01639 2.92686 D21 -0.02814 -0.00024 0.00000 0.00817 0.00821 -0.01993 D22 -1.10037 0.00054 0.00000 0.03261 0.03317 -1.06721 D23 0.54843 0.00004 0.00000 0.05122 0.05147 0.59990 D24 -3.02966 0.00098 0.00000 0.04114 0.04177 -2.98788 D25 1.83447 0.00081 0.00000 0.04173 0.04188 1.87635 D26 -2.79992 0.00031 0.00000 0.06034 0.06018 -2.73973 D27 -0.09482 0.00126 0.00000 0.05026 0.05049 -0.04433 D28 1.18664 -0.00227 0.00000 -0.08992 -0.08938 1.09726 D29 -0.91021 -0.00205 0.00000 -0.11028 -0.10963 -1.01983 D30 -2.93481 -0.00156 0.00000 -0.10421 -0.10371 -3.03852 D31 -0.87913 -0.00308 0.00000 -0.11684 -0.11687 -0.99601 D32 -2.97598 -0.00285 0.00000 -0.13720 -0.13712 -3.11310 D33 1.28260 -0.00236 0.00000 -0.13113 -0.13120 1.15140 D34 -2.88472 -0.00285 0.00000 -0.11334 -0.11325 -2.99798 D35 1.30161 -0.00262 0.00000 -0.13369 -0.13350 1.16812 D36 -0.72299 -0.00213 0.00000 -0.12762 -0.12758 -0.85057 D37 -0.26693 -0.00024 0.00000 0.06027 0.06031 -0.20661 D38 -2.00560 0.00007 0.00000 0.03770 0.03707 -1.96853 D39 1.58116 0.00057 0.00000 0.04141 0.04076 1.62192 D40 -0.15143 -0.00045 0.00000 0.02739 0.02867 -0.12275 D41 -2.37034 -0.00001 0.00000 0.00275 0.00353 -2.36681 D42 1.21642 0.00050 0.00000 0.00645 0.00722 1.22364 D43 1.55185 0.00025 0.00000 0.06041 0.06141 1.61326 D44 2.03209 0.00011 0.00000 0.06248 0.06331 2.09540 D45 -0.18683 0.00055 0.00000 0.03784 0.03817 -0.14866 D46 -2.88325 0.00106 0.00000 0.04154 0.04186 -2.84139 D47 -1.99387 -0.00094 0.00000 0.04408 0.04498 -1.94889 D48 -1.51363 -0.00109 0.00000 0.04616 0.04689 -1.46675 D49 2.55064 -0.00064 0.00000 0.02152 0.02174 2.57238 D50 -0.14578 -0.00013 0.00000 0.02522 0.02543 -0.12035 D51 -1.89926 0.00051 0.00000 0.00032 0.00066 -1.89861 D52 0.34971 0.00119 0.00000 0.03676 0.03678 0.38649 D53 2.29227 0.00111 0.00000 0.02365 0.02372 2.31599 Item Value Threshold Converged? Maximum Force 0.005431 0.000450 NO RMS Force 0.001462 0.000300 NO Maximum Displacement 0.193315 0.001800 NO RMS Displacement 0.045073 0.001200 NO Predicted change in Energy=-2.387576D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.532337 1.041579 -0.435458 2 6 0 -1.547650 0.129437 -0.675431 3 6 0 -2.076135 -0.651118 0.359730 4 6 0 -1.569087 -0.536687 1.642413 5 6 0 0.409741 -1.128750 1.214092 6 6 0 0.979989 -0.221108 0.335151 7 1 0 -1.217054 0.449207 2.003382 8 1 0 -1.856098 -1.226511 2.446322 9 1 0 -2.758151 -1.475155 0.103852 10 1 0 -1.821128 -0.124630 -1.710707 11 1 0 -0.521099 1.630491 0.500158 12 1 0 -0.013750 1.523082 -1.276137 13 1 0 1.225934 -0.542982 -0.687178 14 1 0 0.088968 -2.104472 0.820325 15 1 0 0.610665 -1.092783 2.294536 16 1 0 1.562280 0.631111 0.714069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385804 0.000000 3 C 2.425049 1.400043 0.000000 4 C 2.807726 2.411759 1.384004 0.000000 5 C 2.884243 2.997451 2.671637 2.109445 0.000000 6 C 2.115501 2.744652 3.086325 2.882067 1.386194 7 H 2.601477 2.718011 2.156462 1.107345 2.399873 8 H 3.898875 3.417465 2.175628 1.097497 2.581079 9 H 3.402801 2.155761 1.099844 2.159112 3.374636 10 H 2.155757 1.100517 2.151495 3.387733 3.813068 11 H 1.105586 2.165405 2.764706 2.664524 2.998262 12 H 1.098872 2.157764 3.414183 3.896109 3.662349 13 H 2.380276 2.853954 3.465743 3.638569 2.150378 14 H 3.443929 3.147404 2.648029 2.425474 1.099991 15 H 3.648948 3.869476 3.340275 2.342184 1.099556 16 H 2.424318 3.442971 3.873982 3.468579 2.162287 6 7 8 9 10 6 C 0.000000 7 H 2.838893 0.000000 8 H 3.675767 1.847323 0.000000 9 H 3.949661 3.112292 2.522437 0.000000 10 H 3.470028 3.806396 4.300727 2.448378 0.000000 11 H 2.389333 2.034568 3.705703 3.847921 3.107805 12 H 2.574095 3.654640 4.981085 4.292497 2.484034 13 H 1.099658 3.767193 4.448028 4.167446 3.241484 14 H 2.139245 3.102675 2.682902 3.002575 3.738230 15 H 2.176099 2.408954 2.475043 4.036611 4.784654 16 H 1.099509 3.069221 4.258729 4.845085 4.230619 11 12 13 14 15 11 H 0.000000 12 H 1.850449 0.000000 13 H 3.030821 2.480385 0.000000 14 H 3.797978 4.191044 2.450206 0.000000 15 H 3.452087 4.470162 3.093777 1.862521 0.000000 16 H 2.320557 2.690799 1.858794 3.108915 2.524928 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 0.206345 -1.453413 0.478882 2 6 0 1.158188 -0.830230 -0.312376 3 6 0 1.335280 0.557922 -0.270047 4 6 0 0.537532 1.333730 0.552868 5 6 0 -1.318855 0.857582 -0.328535 6 6 0 -1.563107 -0.498716 -0.179097 7 1 0 0.201731 0.927661 1.526808 8 1 0 0.548192 2.430325 0.509671 9 1 0 1.978235 1.031160 -1.026560 10 1 0 1.655882 -1.394268 -1.115681 11 1 0 0.017997 -1.098515 1.508878 12 1 0 -0.038080 -2.512360 0.316376 13 1 0 -1.575662 -1.144995 -1.068711 14 1 0 -1.004035 1.224676 -1.316519 15 1 0 -1.778576 1.605007 0.334062 16 1 0 -2.137972 -0.869943 0.681509 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3958773 3.8587216 2.4753305 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3097303389 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001534 0.001221 0.003282 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112928485365 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 1.0053 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 -0.000472929 0.001533235 0.002912730 2 6 0.000364494 -0.003618894 0.002707899 3 6 0.003184710 0.002138721 -0.003614660 4 6 0.002615683 0.005332261 0.001401840 5 6 -0.004238196 0.001611986 0.000725106 6 6 -0.004478671 0.002052174 -0.000707320 7 1 0.000082698 -0.003630253 0.000411202 8 1 -0.000628457 -0.001985169 -0.002051593 9 1 -0.001011310 -0.000079970 0.000250995 10 1 -0.000517801 0.000600756 -0.000700348 11 1 0.001478231 -0.002050302 -0.001942974 12 1 0.000345213 -0.000923837 -0.000236399 13 1 -0.000084675 0.000527959 -0.000585777 14 1 0.001283186 -0.001785913 0.001781401 15 1 0.001649187 0.000962175 -0.000735189 16 1 0.000428638 -0.000684928 0.000383088 ------------------------------------------------------------------- Cartesian Forces: Max 0.005332261 RMS 0.001997016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003665168 RMS 0.000761322 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.04257 0.00414 0.01606 0.01702 0.02239 Eigenvalues --- 0.02426 0.03928 0.04919 0.05256 0.05390 Eigenvalues --- 0.05756 0.06206 0.06415 0.07183 0.07385 Eigenvalues --- 0.07812 0.08136 0.08558 0.09093 0.10136 Eigenvalues --- 0.10450 0.11203 0.11883 0.15394 0.15833 Eigenvalues --- 0.15970 0.17173 0.18804 0.36994 0.37000 Eigenvalues --- 0.37001 0.37066 0.37188 0.37230 0.37231 Eigenvalues --- 0.37510 0.41003 0.48288 0.49597 0.57668 Eigenvalues --- 0.58883 0.609681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D23 D26 A16 1 0.40928 0.40527 -0.24176 -0.23081 -0.22979 A4 D3 D4 A38 A39 1 -0.22965 0.22685 0.22579 -0.22553 0.21921 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02470 -0.07481 -0.00207 -0.04257 2 R2 -0.13328 0.40527 -0.00183 0.00414 3 R3 0.02173 0.01314 0.00190 0.01606 4 R4 0.00102 -0.00214 0.00221 0.01702 5 R5 -0.03570 0.10714 -0.00057 0.02239 6 R6 0.00108 0.00875 0.00048 0.02426 7 R7 -0.01098 -0.06718 -0.00079 0.03928 8 R8 0.00105 0.00805 -0.00012 0.04919 9 R9 -0.16317 0.40928 -0.00068 0.05256 10 R10 0.01077 0.01329 -0.00066 0.05390 11 R11 0.00097 -0.00467 -0.00011 0.05756 12 R12 0.03496 -0.07570 -0.00082 0.06206 13 R13 0.23292 -0.05313 0.00065 0.06415 14 R14 0.00025 -0.00280 -0.00053 0.07183 15 R15 0.00024 -0.00697 -0.00065 0.07385 16 R16 0.24607 -0.05944 -0.00108 0.07812 17 R17 0.00024 -0.00253 0.00095 0.08136 18 R18 0.00024 -0.00610 -0.00136 0.08558 19 A1 -0.07131 0.02435 0.00128 0.09093 20 A2 0.08783 0.03983 -0.00083 0.10136 21 A3 -0.06453 0.03277 -0.00113 0.10450 22 A4 0.19144 -0.22965 -0.00182 0.11203 23 A5 0.00806 0.01635 0.00021 0.11883 24 A6 -0.07393 0.00894 -0.00147 0.15394 25 A7 0.04422 0.00754 -0.00075 0.15833 26 A8 -0.02139 0.00779 -0.00164 0.15970 27 A9 -0.02169 -0.01487 -0.00104 0.17173 28 A10 0.00712 0.02146 -0.00146 0.18804 29 A11 -0.00321 -0.02416 0.00106 0.36994 30 A12 -0.00413 0.00503 -0.00002 0.37000 31 A13 -0.04125 0.03172 0.00002 0.37001 32 A14 0.07792 0.03216 0.00104 0.37066 33 A15 -0.04915 0.01995 -0.00062 0.37188 34 A16 0.20258 -0.22979 0.00007 0.37230 35 A17 -0.04608 0.00523 -0.00011 0.37231 36 A18 -0.06899 0.02415 0.00009 0.37510 37 A19 0.00565 -0.01565 0.00198 0.41003 38 A20 0.06983 -0.10320 -0.00231 0.48288 39 A21 0.03973 -0.00912 0.00064 0.49597 40 A22 0.05943 -0.00513 -0.00206 0.57668 41 A23 -0.00730 0.03398 -0.00043 0.58883 42 A24 -0.03097 0.01657 -0.00274 0.60968 43 A25 0.04589 -0.09118 0.000001000.00000 44 A26 -0.00756 -0.02663 0.000001000.00000 45 A27 -0.00776 -0.00049 0.000001000.00000 46 A28 0.03450 -0.00658 0.000001000.00000 47 A29 0.05900 -0.09313 0.000001000.00000 48 A30 0.03217 -0.03719 0.000001000.00000 49 A31 0.10203 -0.01053 0.000001000.00000 50 A32 -0.01514 0.02503 0.000001000.00000 51 A33 -0.03115 0.03071 0.000001000.00000 52 A34 0.00855 -0.07943 0.000001000.00000 53 A35 -0.00711 -0.03581 0.000001000.00000 54 A36 -0.00738 0.00125 0.000001000.00000 55 A37 -0.27563 0.15453 0.000001000.00000 56 A38 0.14453 -0.22553 0.000001000.00000 57 A39 -0.16818 0.21921 0.000001000.00000 58 D1 -0.00555 -0.02061 0.000001000.00000 59 D2 -0.00983 -0.02167 0.000001000.00000 60 D3 -0.21313 0.22685 0.000001000.00000 61 D4 -0.21741 0.22579 0.000001000.00000 62 D5 -0.07295 0.03059 0.000001000.00000 63 D6 -0.07723 0.02953 0.000001000.00000 64 D7 0.02011 0.00641 0.000001000.00000 65 D8 0.03461 -0.00547 0.000001000.00000 66 D9 0.03032 -0.00888 0.000001000.00000 67 D10 0.14603 -0.00304 0.000001000.00000 68 D11 0.16054 -0.01492 0.000001000.00000 69 D12 0.15624 -0.01834 0.000001000.00000 70 D13 0.11485 -0.04490 0.000001000.00000 71 D14 0.12936 -0.05678 0.000001000.00000 72 D15 0.12507 -0.06020 0.000001000.00000 73 D16 0.04391 -0.10402 0.000001000.00000 74 D17 -0.08929 0.08686 0.000001000.00000 75 D18 -0.00576 0.02195 0.000001000.00000 76 D19 -0.00403 0.00800 0.000001000.00000 77 D20 -0.00166 0.02545 0.000001000.00000 78 D21 0.00007 0.01150 0.000001000.00000 79 D22 -0.01295 0.00126 0.000001000.00000 80 D23 0.21363 -0.24176 0.000001000.00000 81 D24 0.09181 -0.03532 0.000001000.00000 82 D25 -0.01458 0.01220 0.000001000.00000 83 D26 0.21200 -0.23081 0.000001000.00000 84 D27 0.09018 -0.02438 0.000001000.00000 85 D28 0.00318 -0.04664 0.000001000.00000 86 D29 -0.02106 -0.03421 0.000001000.00000 87 D30 -0.01343 -0.03528 0.000001000.00000 88 D31 -0.10505 -0.04458 0.000001000.00000 89 D32 -0.12930 -0.03215 0.000001000.00000 90 D33 -0.12166 -0.03322 0.000001000.00000 91 D34 -0.07962 -0.01185 0.000001000.00000 92 D35 -0.10386 0.00058 0.000001000.00000 93 D36 -0.09623 -0.00049 0.000001000.00000 94 D37 -0.00771 0.03583 0.000001000.00000 95 D38 -0.09573 0.14364 0.000001000.00000 96 D39 0.04124 -0.00019 0.000001000.00000 97 D40 -0.01372 0.02347 0.000001000.00000 98 D41 -0.10482 0.12229 0.000001000.00000 99 D42 0.03215 -0.02154 0.000001000.00000 100 D43 0.07889 -0.08530 0.000001000.00000 101 D44 0.08198 -0.07631 0.000001000.00000 102 D45 -0.00913 0.02251 0.000001000.00000 103 D46 0.12784 -0.12132 0.000001000.00000 104 D47 -0.04749 0.05047 0.000001000.00000 105 D48 -0.04441 0.05946 0.000001000.00000 106 D49 -0.13551 0.15828 0.000001000.00000 107 D50 0.00146 0.01445 0.000001000.00000 108 D51 0.11317 -0.00156 0.000001000.00000 109 D52 0.18244 -0.03241 0.000001000.00000 110 D53 0.17013 -0.03358 0.000001000.00000 RFO step: Lambda0=1.008867517D-04 Lambda=-1.36943705D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03332801 RMS(Int)= 0.00093434 Iteration 2 RMS(Cart)= 0.00091395 RMS(Int)= 0.00034570 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00034570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61879 -0.00054 0.00000 -0.00900 -0.00916 2.60963 R2 3.99772 -0.00192 0.00000 0.01088 0.01092 4.00864 R3 2.08926 -0.00168 0.00000 -0.00486 -0.00506 2.08419 R4 2.07657 -0.00006 0.00000 0.00181 0.00181 2.07838 R5 2.64570 -0.00367 0.00000 -0.00515 -0.00509 2.64061 R6 2.07968 0.00065 0.00000 0.00407 0.00407 2.08374 R7 2.61539 0.00073 0.00000 -0.00491 -0.00469 2.61070 R8 2.07840 0.00063 0.00000 0.00392 0.00392 2.08232 R9 3.98627 -0.00152 0.00000 0.01187 0.01176 3.99803 R10 2.09258 -0.00248 0.00000 -0.00572 -0.00490 2.08767 R11 2.07397 -0.00009 0.00000 0.00133 0.00133 2.07530 R12 2.61953 -0.00030 0.00000 -0.00802 -0.00800 2.61153 R13 4.53510 -0.00144 0.00000 -0.00669 -0.00708 4.52802 R14 2.07868 0.00057 0.00000 -0.00044 -0.00044 2.07824 R15 2.07786 -0.00039 0.00000 -0.00008 -0.00008 2.07778 R16 4.51518 -0.00185 0.00000 -0.01461 -0.01454 4.50064 R17 2.07805 0.00037 0.00000 -0.00115 -0.00115 2.07691 R18 2.07777 -0.00017 0.00000 0.00045 0.00045 2.07822 A1 1.76600 -0.00063 0.00000 -0.00308 -0.00314 1.76287 A2 2.09971 0.00040 0.00000 0.02404 0.02386 2.12357 A3 2.09635 -0.00019 0.00000 -0.01355 -0.01355 2.08280 A4 1.57320 0.00034 0.00000 -0.01189 -0.01182 1.56139 A5 1.77506 -0.00020 0.00000 -0.00561 -0.00560 1.76946 A6 1.99240 0.00006 0.00000 -0.00018 -0.00028 1.99211 A7 2.11238 -0.00025 0.00000 -0.00110 -0.00136 2.11101 A8 2.09084 -0.00011 0.00000 -0.00155 -0.00144 2.08939 A9 2.06353 0.00045 0.00000 0.00487 0.00494 2.06846 A10 2.09539 0.00057 0.00000 0.00896 0.00906 2.10445 A11 2.07119 0.00005 0.00000 -0.00045 -0.00058 2.07061 A12 2.09989 -0.00054 0.00000 -0.00548 -0.00561 2.09428 A13 1.70347 -0.00052 0.00000 0.01411 0.01375 1.71722 A14 2.08541 0.00061 0.00000 0.02707 0.02728 2.11268 A15 2.13068 -0.00079 0.00000 -0.03241 -0.03246 2.09822 A16 1.58865 0.00059 0.00000 -0.00788 -0.00825 1.58040 A17 1.79019 -0.00015 0.00000 -0.01425 -0.01404 1.77615 A18 1.98665 0.00027 0.00000 0.01010 0.01003 1.99667 A19 1.90803 -0.00118 0.00000 0.00215 0.00123 1.90926 A20 1.61891 0.00078 0.00000 -0.01345 -0.01234 1.60657 A21 1.53350 0.00105 0.00000 0.01189 0.01184 1.54535 A22 1.62770 -0.00050 0.00000 0.03419 0.03404 1.66174 A23 2.06438 0.00043 0.00000 0.03183 0.03164 2.09602 A24 2.12522 -0.00052 0.00000 -0.02906 -0.02899 2.09623 A25 2.09820 0.00035 0.00000 -0.01226 -0.01451 2.08369 A26 1.34815 0.00059 0.00000 -0.03795 -0.03688 1.31127 A27 2.01978 -0.00015 0.00000 -0.00396 -0.00378 2.01601 A28 1.90467 0.00080 0.00000 0.00816 0.00768 1.91234 A29 1.56674 -0.00047 0.00000 0.00006 0.00016 1.56690 A30 1.61231 -0.00003 0.00000 -0.01797 -0.01810 1.59420 A31 1.77744 0.00077 0.00000 -0.00342 -0.00379 1.77365 A32 2.08269 0.00024 0.00000 0.02492 0.02485 2.10755 A33 2.10233 -0.00042 0.00000 -0.01957 -0.01947 2.08286 A34 2.01700 -0.00069 0.00000 -0.00029 -0.00028 2.01672 A35 1.27475 0.00004 0.00000 -0.01831 -0.01837 1.25638 A36 2.01398 0.00003 0.00000 -0.00118 -0.00122 2.01276 A37 2.77865 -0.00036 0.00000 -0.04076 -0.04119 2.73746 A38 5.23597 -0.00012 0.00000 -0.02140 -0.02149 5.21448 A39 1.08734 -0.00014 0.00000 0.01140 0.01142 1.09876 D1 1.03073 0.00048 0.00000 -0.00317 -0.00348 1.02725 D2 -1.91358 -0.00011 0.00000 -0.01690 -0.01708 -1.93066 D3 -0.65875 0.00035 0.00000 0.00639 0.00628 -0.65247 D4 2.68013 -0.00024 0.00000 -0.00734 -0.00732 2.67280 D5 2.96306 -0.00030 0.00000 -0.01806 -0.01817 2.94489 D6 0.01874 -0.00088 0.00000 -0.03179 -0.03177 -0.01303 D7 -0.73728 -0.00044 0.00000 -0.04549 -0.04540 -0.78268 D8 1.37693 -0.00020 0.00000 -0.01693 -0.01682 1.36011 D9 -2.89205 -0.00019 0.00000 -0.01838 -0.01823 -2.91028 D10 1.37434 -0.00002 0.00000 -0.02394 -0.02399 1.35035 D11 -2.79464 0.00022 0.00000 0.00462 0.00460 -2.79004 D12 -0.78044 0.00022 0.00000 0.00317 0.00319 -0.77725 D13 -2.90636 0.00009 0.00000 -0.02740 -0.02742 -2.93377 D14 -0.79215 0.00033 0.00000 0.00116 0.00117 -0.79098 D15 1.22205 0.00034 0.00000 -0.00030 -0.00024 1.22181 D16 1.79884 -0.00047 0.00000 -0.00741 -0.00777 1.79107 D17 -1.79609 0.00006 0.00000 0.01167 0.01160 -1.78449 D18 -0.02046 -0.00024 0.00000 0.01081 0.01075 -0.00971 D19 -2.96724 -0.00067 0.00000 -0.00604 -0.00599 -2.97323 D20 2.92686 0.00028 0.00000 0.02364 0.02350 2.95036 D21 -0.01993 -0.00015 0.00000 0.00678 0.00676 -0.01317 D22 -1.06721 -0.00074 0.00000 0.00491 0.00518 -1.06202 D23 0.59990 -0.00023 0.00000 0.00904 0.00916 0.60905 D24 -2.98788 0.00011 0.00000 0.02445 0.02465 -2.96323 D25 1.87635 -0.00023 0.00000 0.02265 0.02274 1.89909 D26 -2.73973 0.00027 0.00000 0.02678 0.02672 -2.71302 D27 -0.04433 0.00062 0.00000 0.04219 0.04221 -0.00212 D28 1.09726 -0.00017 0.00000 -0.05952 -0.05933 1.03793 D29 -1.01983 -0.00066 0.00000 -0.08899 -0.08884 -1.10867 D30 -3.03852 -0.00053 0.00000 -0.08570 -0.08561 -3.12413 D31 -0.99601 -0.00084 0.00000 -0.08704 -0.08696 -1.08297 D32 -3.11310 -0.00133 0.00000 -0.11651 -0.11647 3.05362 D33 1.15140 -0.00120 0.00000 -0.11321 -0.11324 1.03816 D34 -2.99798 -0.00125 0.00000 -0.09371 -0.09365 -3.09163 D35 1.16812 -0.00175 0.00000 -0.12319 -0.12316 1.04496 D36 -0.85057 -0.00162 0.00000 -0.11989 -0.11993 -0.97050 D37 -0.20661 -0.00003 0.00000 0.05955 0.05922 -0.14739 D38 -1.96853 -0.00008 0.00000 0.04274 0.04213 -1.92640 D39 1.62192 0.00028 0.00000 0.03240 0.03181 1.65373 D40 -0.12275 -0.00001 0.00000 0.03310 0.03354 -0.08921 D41 -2.36681 0.00007 0.00000 0.01867 0.01911 -2.34770 D42 1.22364 0.00043 0.00000 0.00833 0.00879 1.23243 D43 1.61326 0.00039 0.00000 0.06012 0.06058 1.67384 D44 2.09540 0.00027 0.00000 0.05774 0.05792 2.15332 D45 -0.14866 0.00035 0.00000 0.04332 0.04349 -0.10517 D46 -2.84139 0.00071 0.00000 0.03297 0.03317 -2.80822 D47 -1.94889 -0.00030 0.00000 0.05650 0.05692 -1.89198 D48 -1.46675 -0.00043 0.00000 0.05412 0.05425 -1.41249 D49 2.57238 -0.00035 0.00000 0.03969 0.03982 2.61220 D50 -0.12035 0.00001 0.00000 0.02935 0.02950 -0.09085 D51 -1.89861 -0.00036 0.00000 -0.02444 -0.02420 -1.92280 D52 0.38649 0.00011 0.00000 0.00514 0.00512 0.39161 D53 2.31599 0.00025 0.00000 -0.00339 -0.00342 2.31257 Item Value Threshold Converged? Maximum Force 0.003665 0.000450 NO RMS Force 0.000761 0.000300 NO Maximum Displacement 0.174140 0.001800 NO RMS Displacement 0.033216 0.001200 NO Predicted change in Energy=-7.269330D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.534169 1.047219 -0.431849 2 6 0 -1.550893 0.145727 -0.678068 3 6 0 -2.074468 -0.644999 0.348192 4 6 0 -1.576157 -0.549142 1.633146 5 6 0 0.421805 -1.118184 1.232664 6 6 0 0.974954 -0.239920 0.320252 7 1 0 -1.230420 0.418233 2.039501 8 1 0 -1.869368 -1.282852 2.395866 9 1 0 -2.766965 -1.460834 0.085364 10 1 0 -1.839291 -0.082319 -1.717637 11 1 0 -0.490011 1.628835 0.504195 12 1 0 -0.015012 1.518544 -1.279171 13 1 0 1.203175 -0.564221 -0.704764 14 1 0 0.112836 -2.123910 0.912475 15 1 0 0.638408 -1.008354 2.305022 16 1 0 1.560665 0.616889 0.683931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380956 0.000000 3 C 2.417558 1.397351 0.000000 4 C 2.810393 2.413544 1.381525 0.000000 5 C 2.893693 3.023228 2.690274 2.115667 0.000000 6 C 2.121281 2.743222 3.076336 2.885737 1.381961 7 H 2.643475 2.749936 2.168734 1.104750 2.396124 8 H 3.899738 3.404605 2.154505 1.098201 2.574807 9 H 3.397531 2.154692 1.101915 2.155188 3.406166 10 H 2.152313 1.102670 2.153965 3.393363 3.858736 11 H 1.102907 2.173206 2.775817 2.682877 2.984658 12 H 1.099830 2.145899 3.401557 3.897960 3.667759 13 H 2.385285 2.844227 3.443571 3.631905 2.161259 14 H 3.504552 3.232503 2.699980 2.419082 1.099758 15 H 3.618118 3.876051 3.364656 2.359362 1.099514 16 H 2.412152 3.429115 3.862548 3.478547 2.146762 6 7 8 9 10 6 C 0.000000 7 H 2.872744 0.000000 8 H 3.672336 1.851740 0.000000 9 H 3.943065 3.116170 2.485112 0.000000 10 H 3.478189 3.838928 4.285218 2.451876 0.000000 11 H 2.381638 2.090677 3.736170 3.860828 3.112096 12 H 2.574953 3.701552 4.979192 4.279240 2.466376 13 H 1.099051 3.797182 4.423896 4.146110 3.242644 14 H 2.154853 3.088206 2.614758 3.068720 3.859584 15 H 2.154778 2.366045 2.524390 4.090011 4.814387 16 H 1.099746 3.109211 4.278418 4.837727 4.220914 11 12 13 14 15 11 H 0.000000 12 H 1.848832 0.000000 13 H 3.022905 2.480289 0.000000 14 H 3.822723 4.252897 2.497385 0.000000 15 H 3.386897 4.433803 3.094354 1.860075 0.000000 16 H 2.293820 2.673856 1.857765 3.108121 2.473845 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 0.309265 -1.434131 0.484352 2 6 0 1.218745 -0.754961 -0.302169 3 6 0 1.294088 0.640037 -0.272311 4 6 0 0.449267 1.372235 0.539337 5 6 0 -1.392915 0.767902 -0.307539 6 6 0 -1.518486 -0.604254 -0.201551 7 1 0 0.133494 0.989011 1.526201 8 1 0 0.394695 2.464397 0.438107 9 1 0 1.914498 1.151648 -1.025679 10 1 0 1.773279 -1.295384 -1.087228 11 1 0 0.065024 -1.100454 1.506805 12 1 0 0.140137 -2.506601 0.308770 13 1 0 -1.468946 -1.243735 -1.094032 14 1 0 -1.143116 1.225621 -1.275817 15 1 0 -1.905879 1.425627 0.408840 16 1 0 -2.062968 -1.031092 0.653312 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4011729 3.8450943 2.4613661 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2373315134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999394 0.000114 -0.000093 -0.034802 Ang= 3.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112179933216 A.U. after 14 cycles NFock= 13 Conv=0.16D-08 -V/T= 1.0052 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 0.001968590 0.004393701 -0.000981482 2 6 -0.001041680 -0.002394188 -0.000147460 3 6 -0.000332368 0.000521193 -0.001681503 4 6 0.000113597 0.001485098 0.002579566 5 6 -0.002444134 -0.000114026 0.001295134 6 6 -0.001633165 0.001985259 -0.000907817 7 1 0.000297630 -0.002569758 -0.001079499 8 1 -0.000070450 -0.000680074 0.000026465 9 1 0.000255861 0.000204342 0.000205958 10 1 0.000177265 0.000063972 0.000597106 11 1 0.000203965 -0.002258235 -0.000481442 12 1 0.000519401 0.000042559 0.000213924 13 1 -0.000749489 -0.000462276 -0.000092960 14 1 0.001203137 -0.000300687 0.000301689 15 1 0.000392765 -0.000087711 0.000591205 16 1 0.001139074 0.000170830 -0.000438882 ------------------------------------------------------------------- Cartesian Forces: Max 0.004393701 RMS 0.001267895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002264928 RMS 0.000548758 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 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 --- -0.03188 0.00454 0.01569 0.01691 0.02219 Eigenvalues --- 0.02422 0.03931 0.04831 0.05232 0.05423 Eigenvalues --- 0.05795 0.06118 0.06371 0.07225 0.07417 Eigenvalues --- 0.07850 0.08068 0.08554 0.09045 0.09949 Eigenvalues --- 0.10366 0.11053 0.11839 0.15402 0.15822 Eigenvalues --- 0.15948 0.17168 0.18800 0.37000 0.37001 Eigenvalues --- 0.37002 0.37077 0.37190 0.37230 0.37232 Eigenvalues --- 0.37512 0.41005 0.49344 0.49691 0.57671 Eigenvalues --- 0.58973 0.623801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D4 D26 D23 1 0.40496 0.39397 0.24475 -0.24022 -0.23720 D3 A16 A4 A38 A39 1 0.23018 -0.20912 -0.20434 -0.20408 0.19942 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02288 -0.07371 -0.00019 -0.03188 2 R2 -0.13383 0.39397 -0.00059 0.00454 3 R3 0.01952 0.01225 0.00061 0.01569 4 R4 0.00085 -0.00211 0.00053 0.01691 5 R5 -0.03536 0.08080 -0.00032 0.02219 6 R6 0.00093 0.00239 0.00013 0.02422 7 R7 -0.00945 -0.07392 -0.00034 0.03931 8 R8 0.00091 0.00214 0.00050 0.04831 9 R9 -0.16682 0.40496 0.00042 0.05232 10 R10 0.01405 0.01303 0.00005 0.05423 11 R11 0.00080 -0.00460 0.00000 0.05795 12 R12 0.03419 -0.07370 0.00110 0.06118 13 R13 0.22595 -0.01999 -0.00003 0.06371 14 R14 0.00006 -0.00538 0.00029 0.07225 15 R15 0.00005 -0.00479 0.00004 0.07417 16 R16 0.23988 -0.02455 0.00009 0.07850 17 R17 0.00004 -0.00366 0.00079 0.08068 18 R18 0.00006 -0.00467 0.00002 0.08554 19 A1 -0.06978 0.01280 0.00058 0.09045 20 A2 0.08673 0.03090 -0.00054 0.09949 21 A3 -0.06346 0.03739 0.00001 0.10366 22 A4 0.18834 -0.20434 -0.00062 0.11053 23 A5 0.00710 0.01466 -0.00083 0.11839 24 A6 -0.07123 0.00513 -0.00164 0.15402 25 A7 0.04413 0.00109 -0.00172 0.15822 26 A8 -0.02152 0.01219 -0.00062 0.15948 27 A9 -0.02134 -0.01532 0.00015 0.17168 28 A10 0.01053 0.01649 -0.00006 0.18800 29 A11 -0.00483 -0.02310 0.00010 0.37000 30 A12 -0.00568 0.00651 -0.00006 0.37001 31 A13 -0.04056 0.02882 -0.00069 0.37002 32 A14 0.07663 0.02583 -0.00074 0.37077 33 A15 -0.05097 0.02155 0.00038 0.37190 34 A16 0.19931 -0.20912 -0.00001 0.37230 35 A17 -0.04704 -0.00101 0.00045 0.37232 36 A18 -0.06594 0.02403 0.00023 0.37512 37 A19 0.00802 -0.02939 0.00065 0.41005 38 A20 0.06828 -0.08678 -0.00167 0.49344 39 A21 0.03973 -0.01161 0.00092 0.49691 40 A22 0.06205 -0.01441 -0.00260 0.57671 41 A23 -0.00762 0.03230 -0.00140 0.58973 42 A24 -0.03218 0.01685 0.00275 0.62380 43 A25 0.03874 -0.08156 0.000001000.00000 44 A26 -0.00490 -0.02732 0.000001000.00000 45 A27 -0.00706 0.00236 0.000001000.00000 46 A28 0.03454 -0.00587 0.000001000.00000 47 A29 0.05791 -0.08567 0.000001000.00000 48 A30 0.03240 -0.04722 0.000001000.00000 49 A31 0.10181 -0.02312 0.000001000.00000 50 A32 -0.01616 0.02095 0.000001000.00000 51 A33 -0.02971 0.03367 0.000001000.00000 52 A34 0.00822 -0.07060 0.000001000.00000 53 A35 -0.00793 -0.02992 0.000001000.00000 54 A36 -0.00641 0.00219 0.000001000.00000 55 A37 -0.27531 0.16176 0.000001000.00000 56 A38 0.14055 -0.20408 0.000001000.00000 57 A39 -0.16632 0.19942 0.000001000.00000 58 D1 -0.00863 0.00049 0.000001000.00000 59 D2 -0.01432 0.01506 0.000001000.00000 60 D3 -0.21345 0.23018 0.000001000.00000 61 D4 -0.21914 0.24475 0.000001000.00000 62 D5 -0.07260 0.04222 0.000001000.00000 63 D6 -0.07829 0.05679 0.000001000.00000 64 D7 0.02297 -0.02465 0.000001000.00000 65 D8 0.03752 -0.03925 0.000001000.00000 66 D9 0.03272 -0.03944 0.000001000.00000 67 D10 0.14625 -0.03731 0.000001000.00000 68 D11 0.16081 -0.05191 0.000001000.00000 69 D12 0.15600 -0.05210 0.000001000.00000 70 D13 0.11481 -0.07521 0.000001000.00000 71 D14 0.12937 -0.08981 0.000001000.00000 72 D15 0.12456 -0.08999 0.000001000.00000 73 D16 0.04734 -0.10965 0.000001000.00000 74 D17 -0.08755 0.07672 0.000001000.00000 75 D18 -0.00523 0.01768 0.000001000.00000 76 D19 -0.00475 0.01772 0.000001000.00000 77 D20 0.00027 0.00609 0.000001000.00000 78 D21 0.00075 0.00612 0.000001000.00000 79 D22 -0.01000 -0.01250 0.000001000.00000 80 D23 0.21719 -0.23720 0.000001000.00000 81 D24 0.09210 -0.03814 0.000001000.00000 82 D25 -0.01037 -0.01552 0.000001000.00000 83 D26 0.21682 -0.24022 0.000001000.00000 84 D27 0.09173 -0.04116 0.000001000.00000 85 D28 0.00074 -0.04976 0.000001000.00000 86 D29 -0.02334 -0.03869 0.000001000.00000 87 D30 -0.01661 -0.04170 0.000001000.00000 88 D31 -0.10864 -0.04151 0.000001000.00000 89 D32 -0.13272 -0.03045 0.000001000.00000 90 D33 -0.12599 -0.03346 0.000001000.00000 91 D34 -0.08255 -0.01705 0.000001000.00000 92 D35 -0.10663 -0.00599 0.000001000.00000 93 D36 -0.09990 -0.00900 0.000001000.00000 94 D37 -0.00652 0.05308 0.000001000.00000 95 D38 -0.09531 0.15498 0.000001000.00000 96 D39 0.04204 0.00691 0.000001000.00000 97 D40 -0.00867 0.03620 0.000001000.00000 98 D41 -0.10348 0.14003 0.000001000.00000 99 D42 0.03388 -0.00805 0.000001000.00000 100 D43 0.08141 -0.06031 0.000001000.00000 101 D44 0.08742 -0.06224 0.000001000.00000 102 D45 -0.00739 0.04159 0.000001000.00000 103 D46 0.12997 -0.10649 0.000001000.00000 104 D47 -0.04638 0.07891 0.000001000.00000 105 D48 -0.04037 0.07698 0.000001000.00000 106 D49 -0.13518 0.18081 0.000001000.00000 107 D50 0.00218 0.03273 0.000001000.00000 108 D51 0.11281 -0.03003 0.000001000.00000 109 D52 0.18275 -0.07252 0.000001000.00000 110 D53 0.17106 -0.06961 0.000001000.00000 RFO step: Lambda0=1.089582973D-06 Lambda=-2.50372206D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01332068 RMS(Int)= 0.00012803 Iteration 2 RMS(Cart)= 0.00011956 RMS(Int)= 0.00005740 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60963 0.00223 0.00000 0.00285 0.00279 2.61242 R2 4.00864 -0.00056 0.00000 -0.00354 -0.00349 4.00515 R3 2.08419 -0.00112 0.00000 -0.00298 -0.00305 2.08115 R4 2.07838 0.00010 0.00000 0.00079 0.00079 2.07917 R5 2.64061 0.00040 0.00000 -0.00084 -0.00083 2.63978 R6 2.08374 -0.00062 0.00000 -0.00183 -0.00183 2.08192 R7 2.61070 0.00160 0.00000 0.00143 0.00149 2.61220 R8 2.08232 -0.00036 0.00000 -0.00092 -0.00092 2.08140 R9 3.99803 -0.00001 0.00000 -0.00249 -0.00256 3.99547 R10 2.08767 -0.00187 0.00000 -0.00450 -0.00438 2.08330 R11 2.07530 0.00049 0.00000 0.00209 0.00209 2.07739 R12 2.61153 0.00226 0.00000 0.00189 0.00191 2.61344 R13 4.52802 -0.00088 0.00000 -0.00662 -0.00667 4.52135 R14 2.07824 -0.00015 0.00000 -0.00150 -0.00150 2.07674 R15 2.07778 0.00065 0.00000 0.00240 0.00240 2.08018 R16 4.50064 -0.00082 0.00000 -0.00813 -0.00811 4.49253 R17 2.07691 0.00007 0.00000 -0.00076 -0.00076 2.07615 R18 2.07822 0.00059 0.00000 0.00212 0.00212 2.08034 A1 1.76287 -0.00095 0.00000 -0.00721 -0.00721 1.75566 A2 2.12357 -0.00029 0.00000 0.00265 0.00256 2.12614 A3 2.08280 0.00059 0.00000 0.00092 0.00093 2.08373 A4 1.56139 0.00010 0.00000 -0.00196 -0.00196 1.55943 A5 1.76946 0.00010 0.00000 -0.00224 -0.00223 1.76723 A6 1.99211 0.00002 0.00000 0.00158 0.00157 1.99368 A7 2.11101 0.00055 0.00000 0.00741 0.00734 2.11835 A8 2.08939 -0.00021 0.00000 -0.00342 -0.00338 2.08602 A9 2.06846 -0.00034 0.00000 -0.00359 -0.00356 2.06490 A10 2.10445 0.00076 0.00000 0.00864 0.00868 2.11313 A11 2.07061 -0.00025 0.00000 -0.00348 -0.00350 2.06710 A12 2.09428 -0.00053 0.00000 -0.00585 -0.00587 2.08841 A13 1.71722 -0.00070 0.00000 0.00325 0.00314 1.72036 A14 2.11268 -0.00006 0.00000 0.00517 0.00522 2.11791 A15 2.09822 0.00023 0.00000 -0.00598 -0.00601 2.09221 A16 1.58040 0.00000 0.00000 -0.00125 -0.00127 1.57913 A17 1.77615 0.00025 0.00000 -0.00527 -0.00519 1.77095 A18 1.99667 0.00002 0.00000 0.00235 0.00235 1.99902 A19 1.90926 0.00005 0.00000 0.00376 0.00363 1.91289 A20 1.60657 0.00045 0.00000 0.00104 0.00114 1.60771 A21 1.54535 0.00000 0.00000 0.00403 0.00407 1.54942 A22 1.66174 0.00043 0.00000 0.01676 0.01671 1.67844 A23 2.09602 -0.00048 0.00000 0.00320 0.00320 2.09922 A24 2.09623 0.00033 0.00000 -0.00395 -0.00400 2.09224 A25 2.08369 0.00008 0.00000 -0.00112 -0.00139 2.08230 A26 1.31127 0.00012 0.00000 -0.01096 -0.01078 1.30049 A27 2.01601 -0.00005 0.00000 -0.00313 -0.00313 2.01288 A28 1.91234 0.00081 0.00000 0.00835 0.00830 1.92065 A29 1.56690 -0.00022 0.00000 0.00031 0.00038 1.56728 A30 1.59420 -0.00029 0.00000 -0.00559 -0.00563 1.58857 A31 1.77365 0.00081 0.00000 0.00463 0.00459 1.77824 A32 2.10755 -0.00048 0.00000 0.00021 0.00018 2.10772 A33 2.08286 0.00030 0.00000 -0.00078 -0.00074 2.08212 A34 2.01672 -0.00031 0.00000 0.00119 0.00124 2.01795 A35 1.25638 -0.00003 0.00000 -0.00366 -0.00368 1.25270 A36 2.01276 0.00004 0.00000 -0.00101 -0.00102 2.01174 A37 2.73746 0.00033 0.00000 -0.01970 -0.01984 2.71762 A38 5.21448 -0.00021 0.00000 -0.00569 -0.00577 5.20871 A39 1.09876 0.00009 0.00000 0.00177 0.00179 1.10054 D1 1.02725 -0.00022 0.00000 -0.00410 -0.00414 1.02312 D2 -1.93066 -0.00016 0.00000 -0.00629 -0.00632 -1.93698 D3 -0.65247 0.00036 0.00000 0.00220 0.00219 -0.65028 D4 2.67280 0.00041 0.00000 0.00001 0.00001 2.67281 D5 2.94489 -0.00049 0.00000 -0.01126 -0.01127 2.93361 D6 -0.01303 -0.00044 0.00000 -0.01345 -0.01346 -0.02648 D7 -0.78268 0.00044 0.00000 -0.00772 -0.00767 -0.79035 D8 1.36011 0.00000 0.00000 -0.00548 -0.00542 1.35469 D9 -2.91028 0.00004 0.00000 -0.00653 -0.00647 -2.91675 D10 1.35035 0.00006 0.00000 -0.00625 -0.00625 1.34410 D11 -2.79004 -0.00038 0.00000 -0.00401 -0.00401 -2.79404 D12 -0.77725 -0.00034 0.00000 -0.00506 -0.00505 -0.78229 D13 -2.93377 0.00011 0.00000 -0.00525 -0.00525 -2.93902 D14 -0.79098 -0.00033 0.00000 -0.00301 -0.00300 -0.79398 D15 1.22181 -0.00029 0.00000 -0.00405 -0.00405 1.21777 D16 1.79107 -0.00110 0.00000 -0.00942 -0.00944 1.78164 D17 -1.78449 -0.00016 0.00000 0.00322 0.00321 -1.78127 D18 -0.00971 -0.00018 0.00000 -0.00355 -0.00358 -0.01329 D19 -2.97323 0.00002 0.00000 0.00145 0.00146 -2.97178 D20 2.95036 -0.00022 0.00000 -0.00139 -0.00143 2.94893 D21 -0.01317 -0.00002 0.00000 0.00361 0.00361 -0.00956 D22 -1.06202 0.00029 0.00000 0.01265 0.01271 -1.04931 D23 0.60905 -0.00016 0.00000 0.01427 0.01426 0.62332 D24 -2.96323 0.00037 0.00000 0.01898 0.01904 -2.94420 D25 1.89909 0.00011 0.00000 0.00785 0.00788 1.90697 D26 -2.71302 -0.00033 0.00000 0.00947 0.00943 -2.70359 D27 -0.00212 0.00020 0.00000 0.01418 0.01420 0.01208 D28 1.03793 -0.00060 0.00000 -0.02869 -0.02861 1.00932 D29 -1.10867 -0.00029 0.00000 -0.03368 -0.03362 -1.14229 D30 -3.12413 -0.00024 0.00000 -0.03064 -0.03060 3.12846 D31 -1.08297 -0.00047 0.00000 -0.03405 -0.03401 -1.11698 D32 3.05362 -0.00017 0.00000 -0.03904 -0.03902 3.01460 D33 1.03816 -0.00011 0.00000 -0.03601 -0.03600 1.00217 D34 -3.09163 -0.00052 0.00000 -0.03561 -0.03557 -3.12720 D35 1.04496 -0.00021 0.00000 -0.04059 -0.04058 1.00438 D36 -0.97050 -0.00015 0.00000 -0.03756 -0.03756 -1.00806 D37 -0.14739 -0.00001 0.00000 0.01973 0.01975 -0.12764 D38 -1.92640 -0.00005 0.00000 0.01353 0.01349 -1.91291 D39 1.65373 0.00031 0.00000 0.01787 0.01782 1.67155 D40 -0.08921 0.00008 0.00000 0.01121 0.01135 -0.07786 D41 -2.34770 0.00013 0.00000 0.00505 0.00516 -2.34253 D42 1.23243 0.00050 0.00000 0.00940 0.00950 1.24193 D43 1.67384 0.00035 0.00000 0.02528 0.02536 1.69920 D44 2.15332 0.00027 0.00000 0.02523 0.02528 2.17861 D45 -0.10517 0.00031 0.00000 0.01907 0.01909 -0.08607 D46 -2.80822 0.00068 0.00000 0.02342 0.02343 -2.78480 D47 -1.89198 -0.00019 0.00000 0.01409 0.01418 -1.87779 D48 -1.41249 -0.00028 0.00000 0.01405 0.01411 -1.39839 D49 2.61220 -0.00024 0.00000 0.00789 0.00792 2.62012 D50 -0.09085 0.00013 0.00000 0.01223 0.01225 -0.07860 D51 -1.92280 -0.00030 0.00000 -0.00930 -0.00928 -1.93208 D52 0.39161 -0.00049 0.00000 -0.00428 -0.00427 0.38734 D53 2.31257 -0.00040 0.00000 -0.00705 -0.00706 2.30551 Item Value Threshold Converged? Maximum Force 0.002265 0.000450 NO RMS Force 0.000549 0.000300 NO Maximum Displacement 0.056637 0.001800 NO RMS Displacement 0.013302 0.001200 NO Predicted change in Energy=-1.274686D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.529644 1.054867 -0.437392 2 6 0 -1.549666 0.152922 -0.676513 3 6 0 -2.074922 -0.639128 0.347265 4 6 0 -1.580917 -0.559475 1.635833 5 6 0 0.421274 -1.111883 1.240369 6 6 0 0.968494 -0.241786 0.315117 7 1 0 -1.241977 0.399156 2.061866 8 1 0 -1.872291 -1.312823 2.381520 9 1 0 -2.767760 -1.452077 0.078493 10 1 0 -1.842363 -0.072942 -1.714329 11 1 0 -0.476506 1.637343 0.495746 12 1 0 -0.006574 1.516452 -1.288206 13 1 0 1.188480 -0.575258 -0.708324 14 1 0 0.124734 -2.126318 0.939189 15 1 0 0.643064 -0.984403 2.311015 16 1 0 1.561664 0.616063 0.667470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382435 0.000000 3 C 2.423466 1.396910 0.000000 4 C 2.830112 2.419799 1.382314 0.000000 5 C 2.900677 3.026346 2.692977 2.114312 0.000000 6 C 2.119432 2.735005 3.069412 2.888722 1.382971 7 H 2.680236 2.766590 2.170643 1.102433 2.392593 8 H 3.918535 3.406473 2.152468 1.099309 2.569638 9 H 3.400009 2.151699 1.101430 2.151892 3.411103 10 H 2.150757 1.101703 2.150539 3.395387 3.864413 11 H 1.101295 2.174711 2.785553 2.710264 2.986422 12 H 1.100249 2.148142 3.405783 3.916380 3.672178 13 H 2.383834 2.833497 3.430472 3.628345 2.161938 14 H 3.527481 3.257153 2.720403 2.418585 1.098965 15 H 3.617680 3.876454 3.370901 2.362737 1.100784 16 H 2.405585 3.420696 3.860414 3.492196 2.148139 6 7 8 9 10 6 C 0.000000 7 H 2.889312 0.000000 8 H 3.672492 1.852120 0.000000 9 H 3.934512 3.112691 2.474912 0.000000 10 H 3.471034 3.852660 4.279507 2.443886 0.000000 11 H 2.377347 2.138173 3.769329 3.868909 3.110479 12 H 2.571537 3.741331 4.995256 4.278338 2.465335 13 H 1.098649 3.811897 4.411288 4.127920 3.232705 14 H 2.157049 3.083232 2.594263 3.092236 3.889342 15 H 2.154297 2.351530 2.537684 4.103242 4.817832 16 H 1.100867 3.138756 4.295418 4.834047 4.211306 11 12 13 14 15 11 H 0.000000 12 H 1.848767 0.000000 13 H 3.019532 2.477836 0.000000 14 H 3.837092 4.271803 2.500329 0.000000 15 H 3.379673 4.430654 3.095366 1.858640 0.000000 16 H 2.286185 2.663595 1.857774 3.107934 2.471145 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 0.327446 -1.439204 0.484721 2 6 0 1.227964 -0.740132 -0.297258 3 6 0 1.285503 0.655310 -0.269154 4 6 0 0.430803 1.388618 0.532433 5 6 0 -1.405614 0.750852 -0.298917 6 6 0 -1.503163 -0.625633 -0.207353 7 1 0 0.119453 1.022339 1.524532 8 1 0 0.361349 2.478388 0.405713 9 1 0 1.901164 1.170149 -1.023507 10 1 0 1.794017 -1.270747 -1.079423 11 1 0 0.071013 -1.115201 1.505560 12 1 0 0.169682 -2.512038 0.298478 13 1 0 -1.438539 -1.254584 -1.105837 14 1 0 -1.181220 1.227473 -1.263387 15 1 0 -1.929727 1.387422 0.430335 16 1 0 -2.044834 -1.072059 0.640707 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767010 3.8570123 2.4527321 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1677459885 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.000027 0.000181 -0.006913 Ang= -0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112018914661 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 1.0052 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 0.001632214 0.001484940 -0.000573421 2 6 -0.000634942 -0.001113169 0.001146675 3 6 0.000547048 0.001098126 -0.001683111 4 6 0.000923084 0.000061426 0.001295089 5 6 -0.002298814 0.000815154 0.002105014 6 6 -0.001409028 0.002515609 -0.000555152 7 1 0.000584140 -0.001152402 -0.001120473 8 1 -0.000130350 0.000081274 -0.000052673 9 1 -0.000149110 -0.000215175 -0.000059364 10 1 0.000039206 -0.000113048 -0.000221451 11 1 -0.000346419 -0.001745947 0.000363237 12 1 -0.000037840 0.000081537 0.000367096 13 1 -0.000539969 -0.000751492 -0.000231040 14 1 0.000778489 -0.000459637 -0.000186393 15 1 0.000253764 -0.000163715 -0.000061423 16 1 0.000788528 -0.000423479 -0.000532610 ------------------------------------------------------------------- Cartesian Forces: Max 0.002515609 RMS 0.000951964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001150679 RMS 0.000300797 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.02952 0.00196 0.01077 0.01657 0.02224 Eigenvalues --- 0.02431 0.03887 0.04780 0.05169 0.05429 Eigenvalues --- 0.05798 0.05969 0.06330 0.07226 0.07426 Eigenvalues --- 0.07857 0.07985 0.08562 0.08995 0.09830 Eigenvalues --- 0.10354 0.11071 0.11850 0.15261 0.15751 Eigenvalues --- 0.15933 0.17189 0.18837 0.37000 0.37000 Eigenvalues --- 0.37007 0.37083 0.37192 0.37230 0.37232 Eigenvalues --- 0.37514 0.41017 0.49448 0.49696 0.57567 Eigenvalues --- 0.58954 0.626391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D26 D4 D23 1 0.40134 0.38935 -0.25203 0.25103 -0.24921 D3 A16 A4 A38 A39 1 0.23106 -0.20419 -0.19743 -0.19449 0.19358 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02218 -0.07293 -0.00052 -0.02952 2 R2 -0.13436 0.38935 0.00029 0.00196 3 R3 0.01858 0.01291 -0.00056 0.01077 4 R4 0.00077 -0.00297 0.00002 0.01657 5 R5 -0.03532 0.07501 0.00001 0.02224 6 R6 0.00081 0.00162 0.00005 0.02431 7 R7 -0.00898 -0.07392 -0.00031 0.03887 8 R8 0.00080 0.00122 0.00027 0.04780 9 R9 -0.16817 0.40134 0.00040 0.05169 10 R10 0.01535 0.01376 0.00036 0.05429 11 R11 0.00075 -0.00564 -0.00029 0.05798 12 R12 0.03404 -0.07207 0.00068 0.05969 13 R13 0.22270 -0.01326 -0.00001 0.06330 14 R14 -0.00005 -0.00482 0.00030 0.07226 15 R15 0.00000 -0.00546 0.00008 0.07426 16 R16 0.23717 -0.01538 -0.00025 0.07857 17 R17 -0.00006 -0.00298 0.00077 0.07985 18 R18 0.00000 -0.00539 0.00002 0.08562 19 A1 -0.06834 0.01208 0.00061 0.08995 20 A2 0.08683 0.02466 -0.00121 0.09830 21 A3 -0.06314 0.03949 -0.00020 0.10354 22 A4 0.18749 -0.19743 0.00018 0.11071 23 A5 0.00647 0.01652 -0.00015 0.11850 24 A6 -0.07033 0.00379 -0.00080 0.15261 25 A7 0.04412 -0.00336 -0.00048 0.15751 26 A8 -0.02157 0.01457 0.00011 0.15933 27 A9 -0.02124 -0.01409 0.00010 0.17189 28 A10 0.01172 0.01140 -0.00009 0.18837 29 A11 -0.00540 -0.02115 0.00001 0.37000 30 A12 -0.00623 0.00966 0.00014 0.37000 31 A13 -0.03970 0.02293 0.00038 0.37007 32 A14 0.07585 0.01978 0.00034 0.37083 33 A15 -0.05148 0.02750 -0.00047 0.37192 34 A16 0.19814 -0.20419 -0.00009 0.37230 35 A17 -0.04706 0.00278 0.00001 0.37232 36 A18 -0.06472 0.02251 -0.00007 0.37514 37 A19 0.00907 -0.03596 0.00104 0.41017 38 A20 0.06809 -0.08172 -0.00154 0.49448 39 A21 0.03963 -0.01358 0.00010 0.49696 40 A22 0.06307 -0.03003 -0.00072 0.57567 41 A23 -0.00824 0.02706 -0.00028 0.58954 42 A24 -0.03288 0.02220 0.00035 0.62639 43 A25 0.03664 -0.07560 0.000001000.00000 44 A26 -0.00400 -0.01649 0.000001000.00000 45 A27 -0.00721 0.00546 0.000001000.00000 46 A28 0.03475 -0.00932 0.000001000.00000 47 A29 0.05780 -0.08545 0.000001000.00000 48 A30 0.03260 -0.04437 0.000001000.00000 49 A31 0.10189 -0.02640 0.000001000.00000 50 A32 -0.01689 0.01733 0.000001000.00000 51 A33 -0.02978 0.03667 0.000001000.00000 52 A34 0.00858 -0.07025 0.000001000.00000 53 A35 -0.00830 -0.02469 0.000001000.00000 54 A36 -0.00625 0.00372 0.000001000.00000 55 A37 -0.27550 0.17935 0.000001000.00000 56 A38 0.13845 -0.19449 0.000001000.00000 57 A39 -0.16567 0.19358 0.000001000.00000 58 D1 -0.01014 0.00743 0.000001000.00000 59 D2 -0.01624 0.02740 0.000001000.00000 60 D3 -0.21371 0.23106 0.000001000.00000 61 D4 -0.21981 0.25103 0.000001000.00000 62 D5 -0.07271 0.05120 0.000001000.00000 63 D6 -0.07881 0.07117 0.000001000.00000 64 D7 0.02441 -0.02292 0.000001000.00000 65 D8 0.03906 -0.04313 0.000001000.00000 66 D9 0.03399 -0.04115 0.000001000.00000 67 D10 0.14619 -0.03869 0.000001000.00000 68 D11 0.16083 -0.05891 0.000001000.00000 69 D12 0.15577 -0.05692 0.000001000.00000 70 D13 0.11483 -0.07570 0.000001000.00000 71 D14 0.12947 -0.09591 0.000001000.00000 72 D15 0.12441 -0.09393 0.000001000.00000 73 D16 0.04818 -0.10751 0.000001000.00000 74 D17 -0.08700 0.07189 0.000001000.00000 75 D18 -0.00496 0.01834 0.000001000.00000 76 D19 -0.00480 0.01798 0.000001000.00000 77 D20 0.00092 0.00148 0.000001000.00000 78 D21 0.00109 0.00112 0.000001000.00000 79 D22 -0.00834 -0.02479 0.000001000.00000 80 D23 0.21879 -0.24921 0.000001000.00000 81 D24 0.09258 -0.05289 0.000001000.00000 82 D25 -0.00839 -0.02761 0.000001000.00000 83 D26 0.21874 -0.25203 0.000001000.00000 84 D27 0.09253 -0.05570 0.000001000.00000 85 D28 -0.00035 -0.02939 0.000001000.00000 86 D29 -0.02448 -0.01230 0.000001000.00000 87 D30 -0.01806 -0.01785 0.000001000.00000 88 D31 -0.10952 -0.01459 0.000001000.00000 89 D32 -0.13365 0.00250 0.000001000.00000 90 D33 -0.12723 -0.00305 0.000001000.00000 91 D34 -0.08341 0.00861 0.000001000.00000 92 D35 -0.10754 0.02569 0.000001000.00000 93 D36 -0.10112 0.02015 0.000001000.00000 94 D37 -0.00644 0.03986 0.000001000.00000 95 D38 -0.09517 0.14589 0.000001000.00000 96 D39 0.04234 -0.00337 0.000001000.00000 97 D40 -0.00711 0.02925 0.000001000.00000 98 D41 -0.10282 0.13897 0.000001000.00000 99 D42 0.03469 -0.01029 0.000001000.00000 100 D43 0.08204 -0.07486 0.000001000.00000 101 D44 0.08903 -0.07855 0.000001000.00000 102 D45 -0.00668 0.03117 0.000001000.00000 103 D46 0.13082 -0.11809 0.000001000.00000 104 D47 -0.04629 0.06972 0.000001000.00000 105 D48 -0.03931 0.06603 0.000001000.00000 106 D49 -0.13502 0.17575 0.000001000.00000 107 D50 0.00249 0.02649 0.000001000.00000 108 D51 0.11243 -0.02932 0.000001000.00000 109 D52 0.18288 -0.08020 0.000001000.00000 110 D53 0.17110 -0.07326 0.000001000.00000 RFO step: Lambda0=9.315950716D-06 Lambda=-1.32425455D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01322489 RMS(Int)= 0.00011873 Iteration 2 RMS(Cart)= 0.00012795 RMS(Int)= 0.00004957 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004957 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61242 0.00045 0.00000 -0.00149 -0.00150 2.61092 R2 4.00515 -0.00075 0.00000 0.00128 0.00129 4.00643 R3 2.08115 -0.00032 0.00000 -0.00115 -0.00114 2.08000 R4 2.07917 -0.00027 0.00000 -0.00109 -0.00109 2.07808 R5 2.63978 -0.00115 0.00000 0.00071 0.00074 2.64052 R6 2.08192 0.00022 0.00000 0.00107 0.00107 2.08299 R7 2.61220 0.00087 0.00000 0.00128 0.00132 2.61352 R8 2.08140 0.00027 0.00000 0.00150 0.00150 2.08290 R9 3.99547 -0.00070 0.00000 -0.00108 -0.00110 3.99437 R10 2.08330 -0.00071 0.00000 -0.00187 -0.00179 2.08151 R11 2.07739 -0.00006 0.00000 0.00014 0.00014 2.07753 R12 2.61344 0.00102 0.00000 -0.00029 -0.00030 2.61314 R13 4.52135 -0.00091 0.00000 -0.00350 -0.00356 4.51779 R14 2.07674 0.00027 0.00000 -0.00022 -0.00022 2.07652 R15 2.08018 -0.00003 0.00000 0.00012 0.00012 2.08030 R16 4.49253 -0.00078 0.00000 -0.00250 -0.00250 4.49003 R17 2.07615 0.00034 0.00000 0.00038 0.00038 2.07652 R18 2.08034 -0.00008 0.00000 -0.00039 -0.00039 2.07995 A1 1.75566 -0.00019 0.00000 -0.00421 -0.00425 1.75141 A2 2.12614 -0.00024 0.00000 0.00069 0.00067 2.12681 A3 2.08373 0.00013 0.00000 0.00025 0.00027 2.08400 A4 1.55943 0.00001 0.00000 -0.00168 -0.00168 1.55775 A5 1.76723 0.00003 0.00000 0.00108 0.00111 1.76834 A6 1.99368 0.00017 0.00000 0.00121 0.00120 1.99488 A7 2.11835 0.00015 0.00000 0.00045 0.00041 2.11876 A8 2.08602 -0.00009 0.00000 -0.00073 -0.00072 2.08530 A9 2.06490 -0.00005 0.00000 -0.00012 -0.00011 2.06479 A10 2.11313 0.00021 0.00000 0.00368 0.00370 2.11683 A11 2.06710 -0.00007 0.00000 -0.00161 -0.00163 2.06548 A12 2.08841 -0.00013 0.00000 -0.00156 -0.00158 2.08683 A13 1.72036 -0.00012 0.00000 0.00604 0.00596 1.72632 A14 2.11791 -0.00014 0.00000 0.00343 0.00345 2.12136 A15 2.09221 0.00009 0.00000 -0.00460 -0.00460 2.08761 A16 1.57913 0.00002 0.00000 -0.00091 -0.00095 1.57818 A17 1.77095 0.00009 0.00000 -0.00333 -0.00325 1.76771 A18 1.99902 0.00006 0.00000 0.00049 0.00048 1.99950 A19 1.91289 -0.00024 0.00000 -0.00050 -0.00067 1.91222 A20 1.60771 0.00036 0.00000 0.00187 0.00201 1.60972 A21 1.54942 0.00021 0.00000 0.00469 0.00471 1.55413 A22 1.67844 -0.00015 0.00000 0.01221 0.01213 1.69058 A23 2.09922 -0.00027 0.00000 0.00170 0.00171 2.10093 A24 2.09224 0.00011 0.00000 -0.00306 -0.00306 2.08917 A25 2.08230 0.00030 0.00000 -0.00051 -0.00067 2.08163 A26 1.30049 0.00025 0.00000 -0.00925 -0.00910 1.29139 A27 2.01288 0.00004 0.00000 -0.00120 -0.00121 2.01167 A28 1.92065 0.00020 0.00000 0.00573 0.00562 1.92627 A29 1.56728 0.00001 0.00000 0.00255 0.00265 1.56994 A30 1.58857 0.00006 0.00000 -0.00690 -0.00693 1.58164 A31 1.77824 0.00005 0.00000 -0.00430 -0.00437 1.77388 A32 2.10772 -0.00022 0.00000 -0.00041 -0.00043 2.10729 A33 2.08212 0.00004 0.00000 -0.00011 -0.00008 2.08204 A34 2.01795 0.00010 0.00000 0.00595 0.00596 2.02392 A35 1.25270 0.00018 0.00000 0.00037 0.00042 1.25313 A36 2.01174 0.00007 0.00000 -0.00025 -0.00026 2.01148 A37 2.71762 0.00034 0.00000 -0.00936 -0.00948 2.70815 A38 5.20871 -0.00002 0.00000 -0.00401 -0.00403 5.20469 A39 1.10054 -0.00002 0.00000 0.00168 0.00169 1.10223 D1 1.02312 0.00004 0.00000 -0.00227 -0.00233 1.02078 D2 -1.93698 -0.00001 0.00000 0.00037 0.00034 -1.93664 D3 -0.65028 0.00021 0.00000 0.00229 0.00226 -0.64802 D4 2.67281 0.00016 0.00000 0.00492 0.00493 2.67774 D5 2.93361 0.00000 0.00000 -0.00365 -0.00370 2.92992 D6 -0.02648 -0.00004 0.00000 -0.00101 -0.00103 -0.02751 D7 -0.79035 -0.00002 0.00000 -0.02157 -0.02158 -0.81194 D8 1.35469 -0.00021 0.00000 -0.01959 -0.01956 1.33513 D9 -2.91675 -0.00014 0.00000 -0.01983 -0.01981 -2.93656 D10 1.34410 -0.00028 0.00000 -0.02167 -0.02169 1.32241 D11 -2.79404 -0.00047 0.00000 -0.01969 -0.01967 -2.81371 D12 -0.78229 -0.00040 0.00000 -0.01993 -0.01991 -0.80221 D13 -2.93902 -0.00010 0.00000 -0.02071 -0.02073 -2.95976 D14 -0.79398 -0.00029 0.00000 -0.01873 -0.01871 -0.81270 D15 1.21777 -0.00022 0.00000 -0.01897 -0.01896 1.19881 D16 1.78164 -0.00025 0.00000 -0.00596 -0.00602 1.77562 D17 -1.78127 -0.00006 0.00000 -0.00052 -0.00055 -1.78183 D18 -0.01329 -0.00006 0.00000 0.00371 0.00371 -0.00959 D19 -2.97178 -0.00012 0.00000 0.00074 0.00077 -2.97101 D20 2.94893 -0.00002 0.00000 0.00104 0.00100 2.94993 D21 -0.00956 -0.00008 0.00000 -0.00193 -0.00193 -0.01149 D22 -1.04931 -0.00009 0.00000 0.00302 0.00309 -1.04622 D23 0.62332 -0.00017 0.00000 0.00646 0.00647 0.62979 D24 -2.94420 -0.00015 0.00000 0.00468 0.00474 -2.93946 D25 1.90697 -0.00003 0.00000 0.00603 0.00607 1.91304 D26 -2.70359 -0.00011 0.00000 0.00947 0.00945 -2.69414 D27 0.01208 -0.00008 0.00000 0.00769 0.00771 0.01979 D28 1.00932 -0.00025 0.00000 -0.02824 -0.02820 0.98112 D29 -1.14229 -0.00005 0.00000 -0.03081 -0.03079 -1.17308 D30 3.12846 -0.00010 0.00000 -0.02974 -0.02973 3.09873 D31 -1.11698 -0.00010 0.00000 -0.03219 -0.03216 -1.14914 D32 3.01460 0.00010 0.00000 -0.03476 -0.03475 2.97985 D33 1.00217 0.00006 0.00000 -0.03369 -0.03369 0.96847 D34 -3.12720 -0.00017 0.00000 -0.03213 -0.03211 3.12388 D35 1.00438 0.00003 0.00000 -0.03470 -0.03470 0.96968 D36 -1.00806 -0.00002 0.00000 -0.03363 -0.03364 -1.04169 D37 -0.12764 0.00006 0.00000 0.02839 0.02840 -0.09924 D38 -1.91291 0.00001 0.00000 0.02142 0.02136 -1.89155 D39 1.67155 0.00028 0.00000 0.02347 0.02338 1.69494 D40 -0.07786 0.00009 0.00000 0.01756 0.01762 -0.06023 D41 -2.34253 0.00006 0.00000 0.01367 0.01378 -2.32875 D42 1.24193 0.00033 0.00000 0.01572 0.01581 1.25774 D43 1.69920 0.00021 0.00000 0.03130 0.03138 1.73057 D44 2.17861 0.00019 0.00000 0.02823 0.02818 2.20678 D45 -0.08607 0.00017 0.00000 0.02433 0.02434 -0.06173 D46 -2.78480 0.00043 0.00000 0.02638 0.02636 -2.75843 D47 -1.87779 -0.00009 0.00000 0.02430 0.02441 -1.85339 D48 -1.39839 -0.00011 0.00000 0.02122 0.02121 -1.37718 D49 2.62012 -0.00014 0.00000 0.01733 0.01737 2.63749 D50 -0.07860 0.00013 0.00000 0.01938 0.01939 -0.05921 D51 -1.93208 -0.00034 0.00000 -0.02116 -0.02110 -1.95318 D52 0.38734 -0.00051 0.00000 -0.02101 -0.02102 0.36632 D53 2.30551 -0.00038 0.00000 -0.02219 -0.02219 2.28332 Item Value Threshold Converged? Maximum Force 0.001151 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.061148 0.001800 NO RMS Displacement 0.013216 0.001200 NO Predicted change in Energy=-6.287529D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528816 1.060365 -0.435828 2 6 0 -1.549599 0.161265 -0.677797 3 6 0 -2.073594 -0.636972 0.342349 4 6 0 -1.582819 -0.566333 1.633425 5 6 0 0.424596 -1.106336 1.250625 6 6 0 0.963226 -0.248822 0.308968 7 1 0 -1.250991 0.387860 2.072378 8 1 0 -1.874717 -1.330339 2.368089 9 1 0 -2.767535 -1.448162 0.067915 10 1 0 -1.842879 -0.059602 -1.717126 11 1 0 -0.471200 1.635617 0.500807 12 1 0 -0.005151 1.523887 -1.284478 13 1 0 1.168598 -0.594935 -0.713528 14 1 0 0.140881 -2.130584 0.971548 15 1 0 0.649365 -0.955354 2.317654 16 1 0 1.565724 0.609159 0.644117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381640 0.000000 3 C 2.423397 1.397301 0.000000 4 C 2.835291 2.423273 1.383014 0.000000 5 C 2.906494 3.036950 2.699299 2.113729 0.000000 6 C 2.120113 2.730598 3.061707 2.887446 1.382813 7 H 2.695347 2.775603 2.172546 1.101487 2.390710 8 H 3.922865 3.407052 2.150333 1.099382 2.566270 9 H 3.399754 2.151675 1.102224 2.152207 3.421307 10 H 2.150073 1.102270 2.151284 3.398617 3.878741 11 H 1.100690 2.173883 2.785217 2.714241 2.980434 12 H 1.099675 2.147119 3.405045 3.920742 3.678247 13 H 2.387122 2.821650 3.410051 3.616532 2.161704 14 H 3.551247 3.290992 2.744206 2.419939 1.098846 15 H 3.610110 3.880078 3.379009 2.366886 1.100849 16 H 2.399367 3.413693 3.858566 3.503403 2.147777 6 7 8 9 10 6 C 0.000000 7 H 2.901333 0.000000 8 H 3.669275 1.851672 0.000000 9 H 3.926206 3.112676 2.470183 0.000000 10 H 3.466278 3.861462 4.278407 2.443247 0.000000 11 H 2.376024 2.152861 3.775381 3.869140 3.110385 12 H 2.572804 3.756482 4.998313 4.277008 2.464115 13 H 1.098850 3.818582 4.393057 4.102656 3.219128 14 H 2.157845 3.080860 2.579409 3.121079 3.931060 15 H 2.152328 2.340030 2.552283 4.120605 4.826293 16 H 1.100663 3.165878 4.309334 4.831325 4.200153 11 12 13 14 15 11 H 0.000000 12 H 1.848493 0.000000 13 H 3.023063 2.488590 0.000000 14 H 3.844543 4.297224 2.500780 0.000000 15 H 3.357042 4.421582 3.096380 1.857882 0.000000 16 H 2.285434 2.650256 1.857620 3.105412 2.467416 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 0.389117 -1.425792 0.488047 2 6 0 1.260217 -0.690990 -0.293094 3 6 0 1.256112 0.706129 -0.270955 4 6 0 0.371308 1.409186 0.526265 5 6 0 -1.443103 0.692880 -0.287781 6 6 0 -1.469308 -0.687852 -0.216637 7 1 0 0.077994 1.043418 1.522987 8 1 0 0.256958 2.493504 0.385486 9 1 0 1.851737 1.243209 -1.027046 10 1 0 1.850336 -1.199608 -1.072880 11 1 0 0.112753 -1.109089 1.505318 12 1 0 0.277064 -2.504099 0.303703 13 1 0 -1.366848 -1.299052 -1.124055 14 1 0 -1.261205 1.196451 -1.247360 15 1 0 -1.991503 1.288002 0.458515 16 1 0 -1.993347 -1.174106 0.620261 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3709171 3.8567655 2.4481076 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1317807060 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999770 -0.000074 -0.000134 -0.021438 Ang= -2.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111929588238 A.U. after 12 cycles NFock= 11 Conv=0.60D-08 -V/T= 1.0052 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 0.001897644 0.001347157 -0.000220064 2 6 -0.001237780 -0.002103421 0.001447618 3 6 0.000420821 0.001247799 -0.001511540 4 6 0.000625370 -0.000713348 0.000095072 5 6 -0.002338240 0.000963999 0.002092659 6 6 -0.000780239 0.002386333 -0.000958704 7 1 0.000769054 -0.000588722 -0.001251719 8 1 -0.000147341 0.000179858 0.000208208 9 1 0.000275785 0.000034639 0.000052084 10 1 0.000020796 -0.000078658 0.000134740 11 1 -0.000441829 -0.001462718 0.000675880 12 1 0.000142215 0.000307614 0.000101467 13 1 -0.000487455 -0.000736511 -0.000079862 14 1 0.000300464 -0.000285362 -0.000354295 15 1 0.000191575 -0.000278977 0.000042708 16 1 0.000789158 -0.000219682 -0.000474251 ------------------------------------------------------------------- Cartesian Forces: Max 0.002386333 RMS 0.000959191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001950252 RMS 0.000335923 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.02760 0.00197 0.00871 0.01656 0.02222 Eigenvalues --- 0.02463 0.03853 0.04728 0.05100 0.05399 Eigenvalues --- 0.05786 0.05909 0.06311 0.07219 0.07440 Eigenvalues --- 0.07864 0.07919 0.08568 0.08953 0.09740 Eigenvalues --- 0.10354 0.11088 0.11853 0.15205 0.15725 Eigenvalues --- 0.15933 0.17187 0.18852 0.37000 0.37000 Eigenvalues --- 0.37006 0.37085 0.37192 0.37230 0.37232 Eigenvalues --- 0.37514 0.41013 0.49587 0.49743 0.57486 Eigenvalues --- 0.59016 0.626351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D26 D23 D4 1 0.39788 0.38416 -0.26342 -0.25656 0.25227 D3 A16 A37 A4 A39 1 0.22842 -0.19737 0.19505 -0.18851 0.18581 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02135 -0.06984 -0.00054 -0.02760 2 R2 -0.13372 0.38416 0.00032 0.00197 3 R3 0.01738 0.01456 -0.00053 0.00871 4 R4 0.00075 -0.00295 0.00007 0.01656 5 R5 -0.03548 0.07240 -0.00003 0.02222 6 R6 0.00082 0.00111 -0.00016 0.02463 7 R7 -0.00831 -0.07284 -0.00027 0.03853 8 R8 0.00082 0.00025 0.00038 0.04728 9 R9 -0.16896 0.39788 -0.00048 0.05100 10 R10 0.01691 0.01529 0.00037 0.05399 11 R11 0.00074 -0.00630 -0.00033 0.05786 12 R12 0.03412 -0.06891 0.00052 0.05909 13 R13 0.22203 -0.00295 -0.00010 0.06311 14 R14 -0.00006 -0.00385 0.00026 0.07219 15 R15 0.00000 -0.00606 0.00015 0.07440 16 R16 0.23754 -0.00280 -0.00045 0.07864 17 R17 -0.00006 -0.00235 -0.00056 0.07919 18 R18 -0.00001 -0.00573 0.00003 0.08568 19 A1 -0.06800 0.01237 0.00061 0.08953 20 A2 0.08697 0.02095 -0.00110 0.09740 21 A3 -0.06271 0.04002 -0.00026 0.10354 22 A4 0.18763 -0.18851 0.00034 0.11088 23 A5 0.00606 0.01754 -0.00006 0.11853 24 A6 -0.07030 0.00186 -0.00053 0.15205 25 A7 0.04347 -0.00604 -0.00050 0.15725 26 A8 -0.02129 0.01631 0.00004 0.15933 27 A9 -0.02083 -0.01380 0.00047 0.17187 28 A10 0.01250 0.00511 0.00054 0.18852 29 A11 -0.00583 -0.01883 0.00003 0.37000 30 A12 -0.00657 0.01295 -0.00004 0.37000 31 A13 -0.03995 0.01593 0.00021 0.37006 32 A14 0.07549 0.01309 0.00005 0.37085 33 A15 -0.05199 0.03500 -0.00001 0.37192 34 A16 0.19784 -0.19737 -0.00001 0.37230 35 A17 -0.04699 0.00701 0.00006 0.37232 36 A18 -0.06421 0.02043 0.00017 0.37514 37 A19 0.00952 -0.03821 0.00042 0.41013 38 A20 0.06805 -0.07906 -0.00261 0.49587 39 A21 0.03963 -0.01940 0.00033 0.49743 40 A22 0.06343 -0.04403 0.00034 0.57486 41 A23 -0.00836 0.02199 -0.00015 0.59016 42 A24 -0.03351 0.02773 -0.00009 0.62635 43 A25 0.03475 -0.07057 0.000001000.00000 44 A26 -0.00276 -0.00772 0.000001000.00000 45 A27 -0.00740 0.00843 0.000001000.00000 46 A28 0.03437 -0.01484 0.000001000.00000 47 A29 0.05791 -0.08451 0.000001000.00000 48 A30 0.03282 -0.04041 0.000001000.00000 49 A31 0.10145 -0.02814 0.000001000.00000 50 A32 -0.01742 0.01501 0.000001000.00000 51 A33 -0.02954 0.03829 0.000001000.00000 52 A34 0.00990 -0.07137 0.000001000.00000 53 A35 -0.00932 -0.02110 0.000001000.00000 54 A36 -0.00619 0.00529 0.000001000.00000 55 A37 -0.27609 0.19505 0.000001000.00000 56 A38 0.13780 -0.18300 0.000001000.00000 57 A39 -0.16562 0.18581 0.000001000.00000 58 D1 -0.01012 0.01481 0.000001000.00000 59 D2 -0.01635 0.03866 0.000001000.00000 60 D3 -0.21333 0.22842 0.000001000.00000 61 D4 -0.21956 0.25227 0.000001000.00000 62 D5 -0.07234 0.05995 0.000001000.00000 63 D6 -0.07857 0.08380 0.000001000.00000 64 D7 0.02487 -0.01591 0.000001000.00000 65 D8 0.03968 -0.04043 0.000001000.00000 66 D9 0.03431 -0.03629 0.000001000.00000 67 D10 0.14589 -0.03245 0.000001000.00000 68 D11 0.16071 -0.05696 0.000001000.00000 69 D12 0.15533 -0.05282 0.000001000.00000 70 D13 0.11466 -0.06957 0.000001000.00000 71 D14 0.12948 -0.09408 0.000001000.00000 72 D15 0.12410 -0.08995 0.000001000.00000 73 D16 0.04820 -0.10207 0.000001000.00000 74 D17 -0.08692 0.06706 0.000001000.00000 75 D18 -0.00481 0.01644 0.000001000.00000 76 D19 -0.00470 0.02004 0.000001000.00000 77 D20 0.00119 -0.00407 0.000001000.00000 78 D21 0.00130 -0.00048 0.000001000.00000 79 D22 -0.00835 -0.03384 0.000001000.00000 80 D23 0.21940 -0.25656 0.000001000.00000 81 D24 0.09271 -0.06509 0.000001000.00000 82 D25 -0.00836 -0.04071 0.000001000.00000 83 D26 0.21940 -0.26342 0.000001000.00000 84 D27 0.09271 -0.07196 0.000001000.00000 85 D28 0.00036 -0.00496 0.000001000.00000 86 D29 -0.02387 0.01734 0.000001000.00000 87 D30 -0.01785 0.00958 0.000001000.00000 88 D31 -0.10973 0.01744 0.000001000.00000 89 D32 -0.13395 0.03974 0.000001000.00000 90 D33 -0.12794 0.03198 0.000001000.00000 91 D34 -0.08343 0.03999 0.000001000.00000 92 D35 -0.10766 0.06229 0.000001000.00000 93 D36 -0.10164 0.05453 0.000001000.00000 94 D37 -0.00632 0.02034 0.000001000.00000 95 D38 -0.09486 0.13041 0.000001000.00000 96 D39 0.04251 -0.02068 0.000001000.00000 97 D40 -0.00489 0.01748 0.000001000.00000 98 D41 -0.10157 0.13212 0.000001000.00000 99 D42 0.03579 -0.01896 0.000001000.00000 100 D43 0.08252 -0.09546 0.000001000.00000 101 D44 0.09066 -0.10003 0.000001000.00000 102 D45 -0.00602 0.01460 0.000001000.00000 103 D46 0.13134 -0.13648 0.000001000.00000 104 D47 -0.04605 0.05617 0.000001000.00000 105 D48 -0.03790 0.05160 0.000001000.00000 106 D49 -0.13459 0.16624 0.000001000.00000 107 D50 0.00278 0.01516 0.000001000.00000 108 D51 0.11222 -0.02117 0.000001000.00000 109 D52 0.18312 -0.07760 0.000001000.00000 110 D53 0.17071 -0.06766 0.000001000.00000 RFO step: Lambda0=1.054679676D-05 Lambda=-1.48049635D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01427740 RMS(Int)= 0.00013683 Iteration 2 RMS(Cart)= 0.00015022 RMS(Int)= 0.00005639 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61092 0.00112 0.00000 0.00004 0.00004 2.61096 R2 4.00643 -0.00088 0.00000 0.00189 0.00190 4.00833 R3 2.08000 -0.00006 0.00000 -0.00085 -0.00080 2.07920 R4 2.07808 0.00012 0.00000 -0.00023 -0.00023 2.07785 R5 2.64052 -0.00195 0.00000 -0.00318 -0.00314 2.63738 R6 2.08299 -0.00012 0.00000 0.00009 0.00009 2.08308 R7 2.61352 -0.00005 0.00000 -0.00309 -0.00305 2.61047 R8 2.08290 -0.00021 0.00000 -0.00002 -0.00002 2.08288 R9 3.99437 -0.00084 0.00000 -0.00257 -0.00258 3.99178 R10 2.08151 -0.00015 0.00000 -0.00159 -0.00154 2.07997 R11 2.07753 0.00005 0.00000 0.00026 0.00026 2.07779 R12 2.61314 0.00107 0.00000 -0.00040 -0.00043 2.61271 R13 4.51779 -0.00094 0.00000 -0.01938 -0.01943 4.49836 R14 2.07652 0.00028 0.00000 0.00040 0.00040 2.07691 R15 2.08030 0.00004 0.00000 -0.00005 -0.00005 2.08025 R16 4.49003 -0.00065 0.00000 -0.01578 -0.01580 4.47423 R17 2.07652 0.00022 0.00000 0.00056 0.00056 2.07708 R18 2.07995 0.00012 0.00000 -0.00008 -0.00008 2.07987 A1 1.75141 -0.00018 0.00000 -0.00561 -0.00567 1.74573 A2 2.12681 -0.00034 0.00000 -0.00068 -0.00075 2.12606 A3 2.08400 0.00022 0.00000 0.00285 0.00285 2.08685 A4 1.55775 0.00009 0.00000 -0.00920 -0.00921 1.54853 A5 1.76834 -0.00003 0.00000 0.00174 0.00179 1.77014 A6 1.99488 0.00016 0.00000 0.00326 0.00323 1.99811 A7 2.11876 0.00023 0.00000 0.00234 0.00231 2.12107 A8 2.08530 -0.00003 0.00000 0.00009 0.00010 2.08540 A9 2.06479 -0.00017 0.00000 -0.00130 -0.00130 2.06349 A10 2.11683 0.00013 0.00000 0.00309 0.00310 2.11993 A11 2.06548 -0.00001 0.00000 -0.00088 -0.00089 2.06459 A12 2.08683 -0.00011 0.00000 -0.00182 -0.00182 2.08501 A13 1.72632 0.00004 0.00000 0.00829 0.00820 1.73453 A14 2.12136 -0.00017 0.00000 0.00196 0.00199 2.12335 A15 2.08761 0.00007 0.00000 -0.00332 -0.00332 2.08430 A16 1.57818 -0.00006 0.00000 -0.00888 -0.00891 1.56927 A17 1.76771 0.00006 0.00000 -0.00221 -0.00213 1.76557 A18 1.99950 0.00008 0.00000 0.00240 0.00238 2.00188 A19 1.91222 -0.00004 0.00000 -0.00001 -0.00024 1.91198 A20 1.60972 0.00004 0.00000 -0.00083 -0.00067 1.60906 A21 1.55413 0.00020 0.00000 0.00871 0.00875 1.56288 A22 1.69058 -0.00011 0.00000 0.01184 0.01176 1.70233 A23 2.10093 -0.00016 0.00000 0.00038 0.00039 2.10132 A24 2.08917 0.00004 0.00000 -0.00197 -0.00198 2.08719 A25 2.08163 0.00013 0.00000 -0.00172 -0.00183 2.07981 A26 1.29139 0.00023 0.00000 -0.00505 -0.00492 1.28647 A27 2.01167 0.00005 0.00000 -0.00175 -0.00177 2.00990 A28 1.92627 -0.00023 0.00000 0.00436 0.00423 1.93049 A29 1.56994 0.00023 0.00000 0.00140 0.00154 1.57148 A30 1.58164 0.00015 0.00000 -0.00458 -0.00463 1.57701 A31 1.77388 -0.00035 0.00000 -0.00774 -0.00783 1.76604 A32 2.10729 -0.00021 0.00000 -0.00254 -0.00255 2.10475 A33 2.08204 0.00012 0.00000 0.00264 0.00267 2.08471 A34 2.02392 0.00035 0.00000 0.00728 0.00726 2.03118 A35 1.25313 0.00025 0.00000 0.00436 0.00447 1.25759 A36 2.01148 0.00004 0.00000 -0.00079 -0.00081 2.01067 A37 2.70815 0.00044 0.00000 -0.00098 -0.00110 2.70704 A38 5.20469 0.00008 0.00000 -0.00907 -0.00907 5.19562 A39 1.10223 -0.00015 0.00000 0.00764 0.00765 1.10989 D1 1.02078 0.00021 0.00000 -0.00067 -0.00073 1.02005 D2 -1.93664 0.00008 0.00000 -0.00773 -0.00776 -1.94440 D3 -0.64802 0.00031 0.00000 0.01416 0.01413 -0.63388 D4 2.67774 0.00017 0.00000 0.00710 0.00711 2.68485 D5 2.92992 0.00014 0.00000 -0.00115 -0.00121 2.92871 D6 -0.02751 0.00001 0.00000 -0.00821 -0.00823 -0.03574 D7 -0.81194 0.00008 0.00000 -0.02250 -0.02253 -0.83447 D8 1.33513 -0.00011 0.00000 -0.02362 -0.02361 1.31152 D9 -2.93656 -0.00007 0.00000 -0.02442 -0.02442 -2.96098 D10 1.32241 -0.00027 0.00000 -0.02567 -0.02567 1.29674 D11 -2.81371 -0.00045 0.00000 -0.02678 -0.02674 -2.84046 D12 -0.80221 -0.00041 0.00000 -0.02758 -0.02756 -0.82977 D13 -2.95976 -0.00008 0.00000 -0.02417 -0.02420 -2.98395 D14 -0.81270 -0.00027 0.00000 -0.02529 -0.02527 -0.83797 D15 1.19881 -0.00023 0.00000 -0.02608 -0.02608 1.17272 D16 1.77562 -0.00020 0.00000 -0.01253 -0.01259 1.76303 D17 -1.78183 -0.00002 0.00000 0.00204 0.00201 -1.77982 D18 -0.00959 -0.00005 0.00000 0.00086 0.00086 -0.00873 D19 -2.97101 -0.00008 0.00000 -0.00147 -0.00143 -2.97244 D20 2.94993 0.00010 0.00000 0.00798 0.00794 2.95787 D21 -0.01149 0.00006 0.00000 0.00565 0.00565 -0.00584 D22 -1.04622 -0.00009 0.00000 0.00571 0.00579 -1.04042 D23 0.62979 -0.00018 0.00000 0.00079 0.00080 0.63059 D24 -2.93946 -0.00021 0.00000 0.00415 0.00421 -2.93525 D25 1.91304 -0.00004 0.00000 0.00817 0.00822 1.92125 D26 -2.69414 -0.00013 0.00000 0.00325 0.00322 -2.69092 D27 0.01979 -0.00017 0.00000 0.00661 0.00663 0.02643 D28 0.98112 -0.00009 0.00000 -0.03083 -0.03081 0.95031 D29 -1.17308 0.00008 0.00000 -0.03087 -0.03087 -1.20395 D30 3.09873 0.00003 0.00000 -0.02942 -0.02942 3.06931 D31 -1.14914 0.00010 0.00000 -0.03202 -0.03199 -1.18112 D32 2.97985 0.00027 0.00000 -0.03206 -0.03204 2.94780 D33 0.96847 0.00021 0.00000 -0.03061 -0.03059 0.93788 D34 3.12388 0.00002 0.00000 -0.03226 -0.03225 3.09163 D35 0.96968 0.00019 0.00000 -0.03230 -0.03231 0.93737 D36 -1.04169 0.00013 0.00000 -0.03086 -0.03086 -1.07255 D37 -0.09924 0.00020 0.00000 0.03179 0.03183 -0.06742 D38 -1.89155 0.00018 0.00000 0.02830 0.02825 -1.86330 D39 1.69494 0.00030 0.00000 0.03026 0.03017 1.72511 D40 -0.06023 0.00015 0.00000 0.02010 0.02012 -0.04011 D41 -2.32875 0.00014 0.00000 0.01924 0.01936 -2.30939 D42 1.25774 0.00026 0.00000 0.02121 0.02128 1.27901 D43 1.73057 0.00013 0.00000 0.03093 0.03101 1.76159 D44 2.20678 0.00012 0.00000 0.02829 0.02820 2.23499 D45 -0.06173 0.00011 0.00000 0.02744 0.02744 -0.03429 D46 -2.75843 0.00023 0.00000 0.02940 0.02936 -2.72907 D47 -1.85339 -0.00004 0.00000 0.02190 0.02203 -1.83136 D48 -1.37718 -0.00005 0.00000 0.01926 0.01922 -1.35796 D49 2.63749 -0.00006 0.00000 0.01841 0.01846 2.65595 D50 -0.05921 0.00006 0.00000 0.02037 0.02038 -0.03883 D51 -1.95318 -0.00013 0.00000 -0.02417 -0.02408 -1.97726 D52 0.36632 -0.00044 0.00000 -0.02885 -0.02888 0.33744 D53 2.28332 -0.00037 0.00000 -0.02926 -0.02922 2.25411 Item Value Threshold Converged? Maximum Force 0.001950 0.000450 NO RMS Force 0.000336 0.000300 NO Maximum Displacement 0.064623 0.001800 NO RMS Displacement 0.014268 0.001200 NO Predicted change in Energy=-7.074378D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528352 1.066024 -0.434111 2 6 0 -1.548806 0.167081 -0.678176 3 6 0 -2.072311 -0.635795 0.336293 4 6 0 -1.586033 -0.574316 1.627810 5 6 0 0.427649 -1.097704 1.262816 6 6 0 0.958303 -0.254595 0.304108 7 1 0 -1.256184 0.375165 2.076325 8 1 0 -1.878879 -1.347551 2.352583 9 1 0 -2.766936 -1.444541 0.056481 10 1 0 -1.847857 -0.045092 -1.717720 11 1 0 -0.463402 1.627489 0.509883 12 1 0 -0.003617 1.533834 -1.279583 13 1 0 1.145336 -0.616007 -0.716928 14 1 0 0.156505 -2.131299 1.005745 15 1 0 0.656199 -0.924364 2.325607 16 1 0 1.573475 0.602383 0.617984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381663 0.000000 3 C 2.423534 1.395641 0.000000 4 C 2.839176 2.422525 1.381399 0.000000 5 C 2.911223 3.045243 2.705846 2.112361 0.000000 6 C 2.121119 2.725489 3.054663 2.885837 1.382587 7 H 2.703574 2.777805 2.171593 1.100673 2.380427 8 H 3.926185 3.404197 2.146960 1.099521 2.563218 9 H 3.399246 2.149624 1.102211 2.149627 3.432333 10 H 2.150191 1.102316 2.149018 3.397234 3.894806 11 H 1.100266 2.173103 2.782296 2.712564 2.964381 12 H 1.099553 2.148794 3.405560 3.924445 3.684396 13 H 2.389654 2.805910 3.385693 3.599988 2.160207 14 H 3.572826 3.320575 2.766282 2.418181 1.099055 15 H 3.602895 3.882784 3.389013 2.374249 1.100821 16 H 2.395735 3.408543 3.860595 3.519498 2.149191 6 7 8 9 10 6 C 0.000000 7 H 2.905392 0.000000 8 H 3.666115 1.852517 0.000000 9 H 3.918506 3.110220 2.463765 0.000000 10 H 3.464998 3.862832 4.273725 2.439457 0.000000 11 H 2.367663 2.156515 3.774914 3.866420 3.110700 12 H 2.575237 3.764778 5.001161 4.276881 2.467021 13 H 1.099143 3.814706 4.370690 4.073144 3.207294 14 H 2.158052 3.069885 2.563401 3.149483 3.973283 15 H 2.150887 2.325538 2.570299 4.139730 4.836518 16 H 1.100621 3.191451 4.327797 4.831599 4.192881 11 12 13 14 15 11 H 0.000000 12 H 1.849962 0.000000 13 H 3.020989 2.501698 0.000000 14 H 3.841698 4.322217 2.498299 0.000000 15 H 3.326006 4.413104 3.096992 1.856993 0.000000 16 H 2.282849 2.637343 1.857356 3.103414 2.467454 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 0.436242 -1.414252 0.491141 2 6 0 1.283352 -0.650598 -0.288751 3 6 0 1.232484 0.744007 -0.271378 4 6 0 0.325461 1.422624 0.519224 5 6 0 -1.471616 0.646888 -0.275019 6 6 0 -1.440153 -0.734520 -0.227366 7 1 0 0.040860 1.055636 1.517123 8 1 0 0.177242 2.501412 0.366927 9 1 0 1.813537 1.297415 -1.027014 10 1 0 1.898398 -1.140323 -1.061401 11 1 0 0.135964 -1.098724 1.501517 12 1 0 0.359819 -2.496092 0.310043 13 1 0 -1.302588 -1.322934 -1.145495 14 1 0 -1.327058 1.173863 -1.228603 15 1 0 -2.038496 1.204240 0.486435 16 1 0 -1.952297 -1.259389 0.593358 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3724806 3.8575020 2.4446960 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1345386868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999861 -0.000426 0.000312 -0.016669 Ang= -1.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111839886734 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 1.0052 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 0.001866504 0.000302695 0.000193920 2 6 -0.000817558 -0.000333498 -0.000184657 3 6 -0.000791349 0.000175694 -0.001763194 4 6 0.001356746 -0.001224620 0.001752425 5 6 -0.001922845 0.000649082 0.001880747 6 6 0.000045597 0.001920822 -0.001567165 7 1 0.000592377 0.000016150 -0.000952828 8 1 -0.000131976 0.000386307 0.000531701 9 1 0.000186688 -0.000175384 -0.000081459 10 1 0.000249928 -0.000123405 -0.000021658 11 1 -0.000713019 -0.000815284 0.000660096 12 1 -0.000078342 0.000325486 0.000150511 13 1 -0.000325020 -0.000651540 0.000033716 14 1 -0.000103472 -0.000028470 -0.000460573 15 1 0.000037615 -0.000274559 0.000162598 16 1 0.000548125 -0.000149475 -0.000334179 ------------------------------------------------------------------- Cartesian Forces: Max 0.001922845 RMS 0.000832950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001774237 RMS 0.000312412 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.02668 -0.00001 0.01156 0.01660 0.02222 Eigenvalues --- 0.02478 0.03830 0.04706 0.05064 0.05366 Eigenvalues --- 0.05762 0.05888 0.06286 0.07247 0.07449 Eigenvalues --- 0.07854 0.07925 0.08577 0.08937 0.09705 Eigenvalues --- 0.10346 0.11095 0.11862 0.15215 0.15735 Eigenvalues --- 0.15943 0.17196 0.18867 0.37000 0.37000 Eigenvalues --- 0.37005 0.37085 0.37192 0.37230 0.37232 Eigenvalues --- 0.37515 0.41019 0.49576 0.49785 0.57422 Eigenvalues --- 0.59131 0.624851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D26 D23 D4 1 0.39707 0.38076 -0.26910 -0.25864 0.25010 D3 A37 A16 A4 A39 1 0.22069 0.20207 -0.18978 -0.17971 0.17890 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02053 -0.06806 -0.00052 -0.02668 2 R2 -0.13265 0.38076 0.00045 -0.00001 3 R3 0.01600 0.01603 0.00015 0.01156 4 R4 0.00081 -0.00268 -0.00004 0.01660 5 R5 -0.03584 0.07342 0.00008 0.02222 6 R6 0.00089 0.00066 -0.00024 0.02478 7 R7 -0.00768 -0.06987 -0.00025 0.03830 8 R8 0.00089 -0.00029 0.00029 0.04706 9 R9 -0.16956 0.39707 -0.00045 0.05064 10 R10 0.01848 0.01697 0.00034 0.05366 11 R11 0.00081 -0.00646 -0.00033 0.05762 12 R12 0.03425 -0.06679 0.00031 0.05888 13 R13 0.22368 0.00962 -0.00018 0.06286 14 R14 0.00001 -0.00368 0.00023 0.07247 15 R15 0.00006 -0.00608 -0.00006 0.07449 16 R16 0.24056 0.00963 0.00063 0.07854 17 R17 0.00001 -0.00244 0.00004 0.07925 18 R18 0.00005 -0.00566 0.00017 0.08577 19 A1 -0.06810 0.01480 0.00055 0.08937 20 A2 0.08849 0.01931 -0.00108 0.09705 21 A3 -0.06221 0.03785 -0.00032 0.10346 22 A4 0.18844 -0.17971 0.00058 0.11095 23 A5 0.00554 0.01695 0.00014 0.11862 24 A6 -0.07052 -0.00080 -0.00016 0.15215 25 A7 0.04245 -0.00807 -0.00015 0.15735 26 A8 -0.02084 0.01678 -0.00001 0.15943 27 A9 -0.02033 -0.01295 0.00094 0.17196 28 A10 0.01305 0.00055 -0.00044 0.18867 29 A11 -0.00617 -0.01729 0.00001 0.37000 30 A12 -0.00680 0.01540 0.00003 0.37000 31 A13 -0.04086 0.00998 0.00007 0.37005 32 A14 0.07573 0.00861 0.00002 0.37085 33 A15 -0.05233 0.03983 -0.00005 0.37192 34 A16 0.19803 -0.18978 -0.00005 0.37230 35 A17 -0.04673 0.00920 -0.00008 0.37232 36 A18 -0.06376 0.01807 -0.00002 0.37515 37 A19 0.00982 -0.03797 0.00145 0.41019 38 A20 0.06791 -0.07837 -0.00092 0.49576 39 A21 0.03986 -0.02597 0.00002 0.49785 40 A22 0.06340 -0.05275 -0.00008 0.57422 41 A23 -0.00825 0.02009 -0.00002 0.59131 42 A24 -0.03433 0.03078 0.00173 0.62485 43 A25 0.03332 -0.06833 0.000001000.00000 44 A26 -0.00154 -0.00353 0.000001000.00000 45 A27 -0.00777 0.01091 0.000001000.00000 46 A28 0.03365 -0.01968 0.000001000.00000 47 A29 0.05802 -0.08342 0.000001000.00000 48 A30 0.03323 -0.03756 0.000001000.00000 49 A31 0.10081 -0.02720 0.000001000.00000 50 A32 -0.01767 0.01572 0.000001000.00000 51 A33 -0.02936 0.03724 0.000001000.00000 52 A34 0.01190 -0.07444 0.000001000.00000 53 A35 -0.01095 -0.02070 0.000001000.00000 54 A36 -0.00623 0.00647 0.000001000.00000 55 A37 -0.27718 0.20207 0.000001000.00000 56 A38 0.13853 -0.17384 0.000001000.00000 57 A39 -0.16647 0.17890 0.000001000.00000 58 D1 -0.00904 0.01909 0.000001000.00000 59 D2 -0.01532 0.04850 0.000001000.00000 60 D3 -0.21183 0.22069 0.000001000.00000 61 D4 -0.21811 0.25010 0.000001000.00000 62 D5 -0.07155 0.06411 0.000001000.00000 63 D6 -0.07782 0.09352 0.000001000.00000 64 D7 0.02461 -0.00788 0.000001000.00000 65 D8 0.03951 -0.03289 0.000001000.00000 66 D9 0.03382 -0.02716 0.000001000.00000 67 D10 0.14571 -0.02194 0.000001000.00000 68 D11 0.16061 -0.04695 0.000001000.00000 69 D12 0.15492 -0.04122 0.000001000.00000 70 D13 0.11397 -0.05972 0.000001000.00000 71 D14 0.12886 -0.08473 0.000001000.00000 72 D15 0.12318 -0.07900 0.000001000.00000 73 D16 0.04654 -0.09343 0.000001000.00000 74 D17 -0.08773 0.06420 0.000001000.00000 75 D18 -0.00464 0.01543 0.000001000.00000 76 D19 -0.00442 0.02253 0.000001000.00000 77 D20 0.00140 -0.01070 0.000001000.00000 78 D21 0.00162 -0.00360 0.000001000.00000 79 D22 -0.00936 -0.03984 0.000001000.00000 80 D23 0.21891 -0.25864 0.000001000.00000 81 D24 0.09253 -0.07189 0.000001000.00000 82 D25 -0.00949 -0.05030 0.000001000.00000 83 D26 0.21878 -0.26910 0.000001000.00000 84 D27 0.09240 -0.08235 0.000001000.00000 85 D28 0.00205 0.01494 0.000001000.00000 86 D29 -0.02225 0.03885 0.000001000.00000 87 D30 -0.01664 0.02966 0.000001000.00000 88 D31 -0.10937 0.04199 0.000001000.00000 89 D32 -0.13368 0.06590 0.000001000.00000 90 D33 -0.12807 0.05671 0.000001000.00000 91 D34 -0.08290 0.06389 0.000001000.00000 92 D35 -0.10721 0.08781 0.000001000.00000 93 D36 -0.10160 0.07861 0.000001000.00000 94 D37 -0.00625 0.00167 0.000001000.00000 95 D38 -0.09423 0.11332 0.000001000.00000 96 D39 0.04281 -0.03952 0.000001000.00000 97 D40 -0.00261 0.00539 0.000001000.00000 98 D41 -0.10033 0.12217 0.000001000.00000 99 D42 0.03670 -0.03068 0.000001000.00000 100 D43 0.08267 -0.11409 0.000001000.00000 101 D44 0.09242 -0.11921 0.000001000.00000 102 D45 -0.00531 -0.00243 0.000001000.00000 103 D46 0.13173 -0.15528 0.000001000.00000 104 D47 -0.04594 0.04401 0.000001000.00000 105 D48 -0.03620 0.03889 0.000001000.00000 106 D49 -0.13392 0.15567 0.000001000.00000 107 D50 0.00312 0.00282 0.000001000.00000 108 D51 0.11209 -0.00963 0.000001000.00000 109 D52 0.18350 -0.06597 0.000001000.00000 110 D53 0.17001 -0.05484 0.000001000.00000 RFO step: Lambda0=1.011028251D-05 Lambda=-4.83249634D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08070849 RMS(Int)= 0.00441884 Iteration 2 RMS(Cart)= 0.00496900 RMS(Int)= 0.00171761 Iteration 3 RMS(Cart)= 0.00001019 RMS(Int)= 0.00171757 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00171757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61096 0.00080 0.00000 0.00498 0.00619 2.61716 R2 4.00833 -0.00069 0.00000 0.01259 0.01152 4.01986 R3 2.07920 0.00017 0.00000 0.00792 0.00991 2.08911 R4 2.07785 -0.00001 0.00000 0.00047 0.00047 2.07833 R5 2.63738 -0.00011 0.00000 0.02981 0.03136 2.66874 R6 2.08308 -0.00002 0.00000 -0.00105 -0.00105 2.08202 R7 2.61047 0.00177 0.00000 0.01715 0.01750 2.62796 R8 2.08288 0.00003 0.00000 -0.00087 -0.00087 2.08200 R9 3.99178 -0.00083 0.00000 0.00120 0.00152 3.99331 R10 2.07997 0.00017 0.00000 0.01064 0.01075 2.09072 R11 2.07779 0.00011 0.00000 0.00238 0.00238 2.08018 R12 2.61271 0.00139 0.00000 0.00847 0.00727 2.61998 R13 4.49836 -0.00063 0.00000 0.06950 0.06880 4.56716 R14 2.07691 0.00016 0.00000 -0.00204 -0.00204 2.07487 R15 2.08025 0.00012 0.00000 0.00191 0.00191 2.08216 R16 4.47423 -0.00033 0.00000 0.09682 0.09611 4.57035 R17 2.07708 0.00013 0.00000 -0.00132 -0.00132 2.07576 R18 2.07987 0.00009 0.00000 0.00021 0.00021 2.08008 A1 1.74573 0.00004 0.00000 -0.02747 -0.03016 1.71558 A2 2.12606 -0.00012 0.00000 -0.00140 0.00006 2.12612 A3 2.08685 -0.00006 0.00000 0.00468 0.00500 2.09185 A4 1.54853 0.00011 0.00000 0.04412 0.04396 1.59250 A5 1.77014 -0.00001 0.00000 0.01338 0.01522 1.78535 A6 1.99811 0.00012 0.00000 -0.01461 -0.01620 1.98191 A7 2.12107 0.00008 0.00000 -0.01749 -0.01824 2.10283 A8 2.08540 -0.00015 0.00000 0.00638 0.00636 2.09175 A9 2.06349 0.00006 0.00000 0.00420 0.00376 2.06725 A10 2.11993 -0.00021 0.00000 -0.01304 -0.01442 2.10550 A11 2.06459 0.00009 0.00000 0.00084 0.00116 2.06575 A12 2.08501 0.00011 0.00000 0.00719 0.00759 2.09260 A13 1.73453 -0.00019 0.00000 0.02494 0.02342 1.75795 A14 2.12335 -0.00027 0.00000 -0.00989 -0.01143 2.11192 A15 2.08430 0.00025 0.00000 0.00498 0.00572 2.09002 A16 1.56927 0.00001 0.00000 0.03442 0.03396 1.60322 A17 1.76557 0.00021 0.00000 -0.01180 -0.01042 1.75516 A18 2.00188 0.00001 0.00000 -0.01521 -0.01540 1.98649 A19 1.91198 0.00030 0.00000 0.00483 -0.00081 1.91117 A20 1.60906 -0.00017 0.00000 0.00013 0.00444 1.61350 A21 1.56288 -0.00005 0.00000 -0.00408 -0.00401 1.55887 A22 1.70233 0.00011 0.00000 0.06158 0.05772 1.76006 A23 2.10132 -0.00011 0.00000 -0.00281 -0.00298 2.09833 A24 2.08719 0.00000 0.00000 -0.00312 -0.00206 2.08513 A25 2.07981 -0.00002 0.00000 -0.01863 -0.01878 2.06103 A26 1.28647 0.00001 0.00000 -0.05465 -0.05163 1.23484 A27 2.00990 0.00007 0.00000 0.00588 0.00565 2.01555 A28 1.93049 -0.00027 0.00000 -0.00669 -0.01363 1.91687 A29 1.57148 0.00016 0.00000 0.04025 0.04495 1.61643 A30 1.57701 0.00023 0.00000 -0.04990 -0.04895 1.52806 A31 1.76604 -0.00044 0.00000 -0.07873 -0.08116 1.68488 A32 2.10475 -0.00001 0.00000 -0.00635 -0.00581 2.09894 A33 2.08471 -0.00008 0.00000 0.00981 0.00998 2.09469 A34 2.03118 0.00030 0.00000 0.05746 0.05520 2.08638 A35 1.25759 0.00028 0.00000 0.01869 0.02270 1.28030 A36 2.01067 0.00005 0.00000 0.00358 0.00336 2.01404 A37 2.70704 0.00032 0.00000 -0.01767 -0.02030 2.68674 A38 5.19562 0.00026 0.00000 0.02741 0.02729 5.22291 A39 1.10989 -0.00019 0.00000 -0.03528 -0.03540 1.07448 D1 1.02005 0.00017 0.00000 0.03191 0.02925 1.04930 D2 -1.94440 0.00020 0.00000 0.07732 0.07605 -1.86835 D3 -0.63388 0.00005 0.00000 -0.00316 -0.00414 -0.63803 D4 2.68485 0.00008 0.00000 0.04226 0.04266 2.72751 D5 2.92871 0.00016 0.00000 0.03172 0.02957 2.95828 D6 -0.03574 0.00019 0.00000 0.07714 0.07637 0.04063 D7 -0.83447 -0.00029 0.00000 -0.18355 -0.18361 -1.01807 D8 1.31152 -0.00029 0.00000 -0.17409 -0.17318 1.13834 D9 -2.96098 -0.00024 0.00000 -0.17041 -0.17107 -3.13204 D10 1.29674 -0.00039 0.00000 -0.17872 -0.17823 1.11852 D11 -2.84046 -0.00039 0.00000 -0.16926 -0.16780 -3.00826 D12 -0.82977 -0.00033 0.00000 -0.16557 -0.16569 -0.99545 D13 -2.98395 -0.00024 0.00000 -0.18338 -0.18326 3.11598 D14 -0.83797 -0.00024 0.00000 -0.17392 -0.17283 -1.01080 D15 1.17272 -0.00018 0.00000 -0.17023 -0.17072 1.00201 D16 1.76303 0.00010 0.00000 -0.00489 -0.00790 1.75513 D17 -1.77982 -0.00005 0.00000 -0.03399 -0.03518 -1.81500 D18 -0.00873 0.00004 0.00000 0.02585 0.02587 0.01715 D19 -2.97244 0.00006 0.00000 0.05736 0.05820 -2.91424 D20 2.95787 -0.00001 0.00000 -0.01877 -0.01999 2.93789 D21 -0.00584 0.00001 0.00000 0.01275 0.01234 0.00650 D22 -1.04042 0.00000 0.00000 -0.00791 -0.00571 -1.04614 D23 0.63059 -0.00017 0.00000 0.04690 0.04696 0.67755 D24 -2.93525 -0.00021 0.00000 -0.01174 -0.01072 -2.94597 D25 1.92125 -0.00002 0.00000 -0.04045 -0.03922 1.88203 D26 -2.69092 -0.00019 0.00000 0.01436 0.01345 -2.67747 D27 0.02643 -0.00023 0.00000 -0.04427 -0.04422 -0.01780 D28 0.95031 -0.00004 0.00000 -0.13530 -0.13609 0.81421 D29 -1.20395 0.00008 0.00000 -0.13363 -0.13460 -1.33855 D30 3.06931 0.00001 0.00000 -0.13936 -0.14013 2.92918 D31 -1.18112 0.00026 0.00000 -0.13446 -0.13485 -1.31597 D32 2.94780 0.00037 0.00000 -0.13278 -0.13335 2.81446 D33 0.93788 0.00030 0.00000 -0.13851 -0.13888 0.79900 D34 3.09163 0.00022 0.00000 -0.12530 -0.12541 2.96622 D35 0.93737 0.00034 0.00000 -0.12362 -0.12391 0.81347 D36 -1.07255 0.00027 0.00000 -0.12935 -0.12944 -1.20199 D37 -0.06742 0.00007 0.00000 0.18704 0.18682 0.11941 D38 -1.86330 0.00006 0.00000 0.14374 0.14213 -1.72116 D39 1.72511 0.00014 0.00000 0.12488 0.12161 1.84672 D40 -0.04011 -0.00001 0.00000 0.11931 0.11840 0.07829 D41 -2.30939 0.00000 0.00000 0.11835 0.12056 -2.18883 D42 1.27901 0.00008 0.00000 0.09949 0.10004 1.37905 D43 1.76159 0.00001 0.00000 0.18912 0.19034 1.95193 D44 2.23499 0.00000 0.00000 0.14677 0.14350 2.37849 D45 -0.03429 0.00000 0.00000 0.14582 0.14566 0.11137 D46 -2.72907 0.00008 0.00000 0.12696 0.12513 -2.60394 D47 -1.83136 -0.00006 0.00000 0.19046 0.19329 -1.63807 D48 -1.35796 -0.00008 0.00000 0.14812 0.14644 -1.21152 D49 2.65595 -0.00007 0.00000 0.14716 0.14860 2.80455 D50 -0.03883 0.00001 0.00000 0.12830 0.12808 0.08925 D51 -1.97726 -0.00022 0.00000 -0.14705 -0.14518 -2.12244 D52 0.33744 -0.00038 0.00000 -0.18122 -0.18420 0.15324 D53 2.25411 -0.00026 0.00000 -0.17902 -0.17774 2.07637 Item Value Threshold Converged? Maximum Force 0.001774 0.000450 NO RMS Force 0.000312 0.000300 NO Maximum Displacement 0.337670 0.001800 NO RMS Displacement 0.081114 0.001200 NO Predicted change in Energy=-4.741594D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.522404 1.094838 -0.380256 2 6 0 -1.541460 0.208370 -0.686455 3 6 0 -2.070414 -0.645676 0.306131 4 6 0 -1.592015 -0.597254 1.611014 5 6 0 0.444118 -1.070103 1.301088 6 6 0 0.937828 -0.320174 0.244652 7 1 0 -1.332784 0.366985 2.087534 8 1 0 -1.875413 -1.384561 2.326244 9 1 0 -2.716689 -1.479614 -0.011245 10 1 0 -1.799855 0.012413 -1.739405 11 1 0 -0.473550 1.612229 0.595484 12 1 0 -0.000422 1.628980 -1.187593 13 1 0 1.013673 -0.760405 -0.758852 14 1 0 0.224378 -2.137370 1.166161 15 1 0 0.660455 -0.757707 2.335320 16 1 0 1.609643 0.529761 0.439297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384940 0.000000 3 C 2.428343 1.412237 0.000000 4 C 2.823544 2.435149 1.390658 0.000000 5 C 2.906553 3.086639 2.737325 2.113167 0.000000 6 C 2.127216 2.700590 3.026426 2.888568 1.386435 7 H 2.697494 2.786345 2.177838 1.106359 2.416836 8 H 3.911930 3.424224 2.159823 1.100782 2.555396 9 H 3.402772 2.164800 1.101749 2.162215 3.446827 10 H 2.156574 1.101758 2.165756 3.411774 3.930884 11 H 1.105509 2.180509 2.780618 2.676580 2.921454 12 H 1.099803 2.155010 3.419085 3.914267 3.698134 13 H 2.438195 2.733582 3.264804 3.525974 2.159551 14 H 3.660090 3.471724 2.868950 2.422630 1.097976 15 H 3.493627 3.861717 3.404087 2.371495 1.101830 16 H 2.352999 3.361556 3.865515 3.590779 2.158865 6 7 8 9 10 6 C 0.000000 7 H 3.004011 0.000000 8 H 3.657905 1.849146 0.000000 9 H 3.842561 3.119294 2.486089 0.000000 10 H 3.397352 3.871607 4.299622 2.460338 0.000000 11 H 2.418523 2.124883 3.733832 3.867723 3.125733 12 H 2.594387 3.754234 4.994404 4.292465 2.481077 13 H 1.098442 3.857302 4.272494 3.871921 3.078095 14 H 2.158794 3.089576 2.514287 3.235553 4.142632 15 H 2.153896 2.302028 2.612213 4.175239 4.821784 16 H 1.100732 3.376545 4.401228 4.791421 4.079101 11 12 13 14 15 11 H 0.000000 12 H 1.844856 0.000000 13 H 3.110539 2.630850 0.000000 14 H 3.856458 4.447031 2.494933 0.000000 15 H 3.151126 4.306269 3.114269 1.860260 0.000000 16 H 2.352834 2.539166 1.858836 3.092067 2.480612 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 0.583527 -1.336779 0.535790 2 6 0 1.354978 -0.524621 -0.278655 3 6 0 1.141649 0.871120 -0.307142 4 6 0 0.168468 1.455808 0.495971 5 6 0 -1.564894 0.473773 -0.208684 6 6 0 -1.320970 -0.888055 -0.298828 7 1 0 -0.006632 1.100754 1.529076 8 1 0 -0.114870 2.506967 0.333170 9 1 0 1.612759 1.456178 -1.113128 10 1 0 1.989057 -0.974617 -1.059244 11 1 0 0.248838 -1.008701 1.537038 12 1 0 0.635607 -2.429856 0.426083 13 1 0 -1.060229 -1.340936 -1.265000 14 1 0 -1.601998 1.089946 -1.116706 15 1 0 -2.123598 0.868367 0.655130 16 1 0 -1.755479 -1.575579 0.442876 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3504003 3.8324896 2.4505734 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9465152996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998347 0.000637 -0.003246 -0.057386 Ang= 6.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112939646613 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 1.0053 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 -0.003093344 0.000425898 0.000068837 2 6 -0.001484374 -0.010318641 0.014365100 3 6 0.011488858 0.009335992 -0.004355200 4 6 -0.004473462 0.000944992 -0.005737471 5 6 -0.001998203 0.005881819 -0.000934140 6 6 -0.002220657 0.002765183 0.002673061 7 1 0.001823534 -0.003481153 -0.003316746 8 1 0.000153598 0.000238789 -0.001190267 9 1 -0.000042203 0.001343871 0.000458555 10 1 -0.000950985 0.000810545 0.001039372 11 1 0.000088018 -0.004086536 -0.001883733 12 1 0.000383731 -0.001332054 -0.000260829 13 1 0.000355942 -0.000503210 0.000024887 14 1 -0.002067924 0.000012417 -0.000480054 15 1 0.001727868 -0.001475033 -0.000648932 16 1 0.000309601 -0.000562878 0.000177559 ------------------------------------------------------------------- Cartesian Forces: Max 0.014365100 RMS 0.003930860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017043974 RMS 0.002138656 Search for a saddle point. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 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 --- -0.02671 0.00045 0.01373 0.01673 0.02268 Eigenvalues --- 0.02515 0.03833 0.04785 0.05081 0.05421 Eigenvalues --- 0.05760 0.05965 0.06351 0.06987 0.07526 Eigenvalues --- 0.07611 0.08010 0.08551 0.08964 0.09699 Eigenvalues --- 0.10371 0.11055 0.11838 0.15219 0.15646 Eigenvalues --- 0.15859 0.17167 0.18812 0.37000 0.37000 Eigenvalues --- 0.37005 0.37086 0.37192 0.37230 0.37232 Eigenvalues --- 0.37517 0.40898 0.49546 0.50152 0.56938 Eigenvalues --- 0.59699 0.625621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D26 D23 D4 1 0.39679 0.37902 -0.26800 -0.25863 0.24816 D3 A37 A16 A4 A39 1 0.21833 0.21243 -0.19062 -0.18315 0.17807 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01681 -0.06785 -0.00070 -0.02671 2 R2 -0.12236 0.37902 0.00003 0.00045 3 R3 0.01094 0.01620 -0.00477 0.01373 4 R4 0.00110 -0.00277 0.00084 0.01673 5 R5 -0.03779 0.07057 -0.00026 0.02268 6 R6 0.00117 0.00051 0.00005 0.02515 7 R7 -0.00464 -0.07233 -0.00135 0.03833 8 R8 0.00117 -0.00046 0.00044 0.04785 9 R9 -0.17116 0.39679 -0.00038 0.05081 10 R10 0.02731 0.01539 -0.00065 0.05421 11 R11 0.00113 -0.00664 -0.00020 0.05760 12 R12 0.03520 -0.06731 0.00079 0.05965 13 R13 0.22984 0.01203 0.00000 0.06351 14 R14 0.00022 -0.00371 0.00058 0.06987 15 R15 0.00036 -0.00622 -0.00008 0.07526 16 R16 0.25271 0.00838 0.00077 0.07611 17 R17 0.00024 -0.00248 -0.00091 0.08010 18 R18 0.00032 -0.00577 -0.00033 0.08551 19 A1 -0.07105 0.01688 0.00037 0.08964 20 A2 0.08825 0.02443 0.00014 0.09699 21 A3 -0.06144 0.03504 -0.00032 0.10371 22 A4 0.19397 -0.18315 0.00060 0.11055 23 A5 0.00436 0.01737 0.00035 0.11838 24 A6 -0.07445 0.00174 -0.00152 0.15219 25 A7 0.03749 -0.00557 -0.00222 0.15646 26 A8 -0.01841 0.01526 0.00047 0.15859 27 A9 -0.01741 -0.01510 0.00260 0.17167 28 A10 0.01409 -0.00119 -0.00112 0.18812 29 A11 -0.00692 -0.01635 0.00008 0.37000 30 A12 -0.00738 0.01618 -0.00027 0.37000 31 A13 -0.04473 0.01005 0.00092 0.37005 32 A14 0.07497 0.01096 0.00108 0.37086 33 A15 -0.05550 0.04360 -0.00079 0.37192 34 A16 0.20183 -0.19062 0.00024 0.37230 35 A17 -0.04689 0.00941 0.00049 0.37232 36 A18 -0.06492 0.02025 -0.00007 0.37517 37 A19 0.01020 -0.03767 -0.00053 0.40898 38 A20 0.06890 -0.08038 -0.00992 0.49546 39 A21 0.03914 -0.02491 -0.00036 0.50152 40 A22 0.06350 -0.05386 0.00289 0.56938 41 A23 -0.00696 0.01915 -0.00073 0.59699 42 A24 -0.03699 0.03191 -0.01863 0.62562 43 A25 0.02451 -0.06258 0.000001000.00000 44 A26 0.00612 -0.00636 0.000001000.00000 45 A27 -0.00654 0.01084 0.000001000.00000 46 A28 0.02974 -0.01842 0.000001000.00000 47 A29 0.06100 -0.08615 0.000001000.00000 48 A30 0.03150 -0.03501 0.000001000.00000 49 A31 0.09591 -0.02680 0.000001000.00000 50 A32 -0.01769 0.01733 0.000001000.00000 51 A33 -0.02583 0.03385 0.000001000.00000 52 A34 0.02236 -0.07777 0.000001000.00000 53 A35 -0.01746 -0.01919 0.000001000.00000 54 A36 -0.00651 0.00553 0.000001000.00000 55 A37 -0.28311 0.21243 0.000001000.00000 56 A38 0.13780 -0.16880 0.000001000.00000 57 A39 -0.16609 0.17807 0.000001000.00000 58 D1 -0.00269 0.01526 0.000001000.00000 59 D2 -0.00905 0.04510 0.000001000.00000 60 D3 -0.20867 0.21833 0.000001000.00000 61 D4 -0.21503 0.24816 0.000001000.00000 62 D5 -0.06620 0.05984 0.000001000.00000 63 D6 -0.07256 0.08968 0.000001000.00000 64 D7 0.02176 -0.01161 0.000001000.00000 65 D8 0.03923 -0.03780 0.000001000.00000 66 D9 0.03210 -0.03111 0.000001000.00000 67 D10 0.13932 -0.01892 0.000001000.00000 68 D11 0.15680 -0.04511 0.000001000.00000 69 D12 0.14967 -0.03842 0.000001000.00000 70 D13 0.11145 -0.06064 0.000001000.00000 71 D14 0.12893 -0.08683 0.000001000.00000 72 D15 0.12180 -0.08014 0.000001000.00000 73 D16 0.05119 -0.09298 0.000001000.00000 74 D17 -0.08323 0.06397 0.000001000.00000 75 D18 -0.00517 0.01503 0.000001000.00000 76 D19 -0.00311 0.02039 0.000001000.00000 77 D20 0.00084 -0.01058 0.000001000.00000 78 D21 0.00290 -0.00522 0.000001000.00000 79 D22 -0.01562 -0.03925 0.000001000.00000 80 D23 0.21954 -0.25863 0.000001000.00000 81 D24 0.09332 -0.07466 0.000001000.00000 82 D25 -0.01760 -0.04862 0.000001000.00000 83 D26 0.21756 -0.26800 0.000001000.00000 84 D27 0.09134 -0.08403 0.000001000.00000 85 D28 0.01104 0.00912 0.000001000.00000 86 D29 -0.01536 0.03512 0.000001000.00000 87 D30 -0.01093 0.02589 0.000001000.00000 88 D31 -0.10834 0.04271 0.000001000.00000 89 D32 -0.13474 0.06872 0.000001000.00000 90 D33 -0.13031 0.05948 0.000001000.00000 91 D34 -0.08056 0.06278 0.000001000.00000 92 D35 -0.10695 0.08879 0.000001000.00000 93 D36 -0.10253 0.07955 0.000001000.00000 94 D37 -0.00250 -0.00625 0.000001000.00000 95 D38 -0.09181 0.10735 0.000001000.00000 96 D39 0.04393 -0.04610 0.000001000.00000 97 D40 0.01033 -0.00201 0.000001000.00000 98 D41 -0.09008 0.11267 0.000001000.00000 99 D42 0.04566 -0.04078 0.000001000.00000 100 D43 0.08847 -0.12460 0.000001000.00000 101 D44 0.09957 -0.12568 0.000001000.00000 102 D45 -0.00084 -0.01101 0.000001000.00000 103 D46 0.13490 -0.16446 0.000001000.00000 104 D47 -0.04030 0.03392 0.000001000.00000 105 D48 -0.02920 0.03284 0.000001000.00000 106 D49 -0.12961 0.14752 0.000001000.00000 107 D50 0.00613 -0.00594 0.000001000.00000 108 D51 0.11043 -0.00914 0.000001000.00000 109 D52 0.18208 -0.05815 0.000001000.00000 110 D53 0.16348 -0.05267 0.000001000.00000 RFO step: Lambda0=1.840050182D-05 Lambda=-2.41533427D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02308912 RMS(Int)= 0.00049742 Iteration 2 RMS(Cart)= 0.00043063 RMS(Int)= 0.00026020 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00026020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61716 -0.00406 0.00000 -0.01335 -0.01318 2.60398 R2 4.01986 -0.00229 0.00000 -0.00207 -0.00176 4.01809 R3 2.08911 -0.00245 0.00000 -0.01007 -0.00978 2.07933 R4 2.07833 -0.00027 0.00000 -0.00318 -0.00318 2.07514 R5 2.66874 -0.01704 0.00000 -0.04228 -0.04218 2.62656 R6 2.08202 -0.00091 0.00000 0.00028 0.00028 2.08230 R7 2.62796 -0.00945 0.00000 -0.02192 -0.02199 2.60598 R8 2.08200 -0.00112 0.00000 0.00084 0.00084 2.08284 R9 3.99331 -0.00146 0.00000 -0.00889 -0.00894 3.98437 R10 2.09072 -0.00231 0.00000 -0.01171 -0.01154 2.07918 R11 2.08018 -0.00098 0.00000 -0.00238 -0.00238 2.07779 R12 2.61998 -0.00465 0.00000 -0.01150 -0.01153 2.60846 R13 4.56716 -0.00245 0.00000 -0.11906 -0.11935 4.44781 R14 2.07487 0.00046 0.00000 0.00271 0.00271 2.07758 R15 2.08216 -0.00069 0.00000 -0.00252 -0.00252 2.07964 R16 4.57035 -0.00199 0.00000 -0.11778 -0.11805 4.45230 R17 2.07576 0.00020 0.00000 0.00243 0.00243 2.07819 R18 2.08008 -0.00021 0.00000 -0.00140 -0.00140 2.07869 A1 1.71558 -0.00059 0.00000 0.00037 0.00000 1.71558 A2 2.12612 -0.00122 0.00000 -0.00410 -0.00504 2.12108 A3 2.09185 0.00082 0.00000 0.00631 0.00591 2.09776 A4 1.59250 0.00066 0.00000 -0.06050 -0.06036 1.53214 A5 1.78535 -0.00079 0.00000 -0.00386 -0.00347 1.78188 A6 1.98191 0.00068 0.00000 0.02454 0.02373 2.00564 A7 2.10283 0.00165 0.00000 0.01742 0.01729 2.12012 A8 2.09175 -0.00039 0.00000 -0.00438 -0.00502 2.08673 A9 2.06725 -0.00097 0.00000 -0.00213 -0.00278 2.06447 A10 2.10550 0.00159 0.00000 0.02015 0.01996 2.12546 A11 2.06575 -0.00069 0.00000 -0.00377 -0.00408 2.06167 A12 2.09260 -0.00065 0.00000 -0.00835 -0.00871 2.08389 A13 1.75795 -0.00016 0.00000 0.00371 0.00368 1.76162 A14 2.11192 -0.00044 0.00000 0.01256 0.01183 2.12374 A15 2.09002 0.00005 0.00000 -0.00954 -0.00971 2.08031 A16 1.60322 -0.00002 0.00000 -0.05773 -0.05749 1.54574 A17 1.75516 -0.00022 0.00000 0.00414 0.00416 1.75932 A18 1.98649 0.00057 0.00000 0.01980 0.01946 2.00595 A19 1.91117 -0.00082 0.00000 0.00059 0.00033 1.91151 A20 1.61350 -0.00022 0.00000 -0.01648 -0.01621 1.59729 A21 1.55887 0.00087 0.00000 0.03513 0.03508 1.59395 A22 1.76006 -0.00060 0.00000 0.00330 0.00335 1.76341 A23 2.09833 -0.00008 0.00000 0.00199 0.00196 2.10029 A24 2.08513 0.00025 0.00000 -0.00267 -0.00294 2.08219 A25 2.06103 -0.00043 0.00000 -0.00745 -0.00767 2.05336 A26 1.23484 0.00114 0.00000 0.02372 0.02393 1.25878 A27 2.01555 -0.00007 0.00000 -0.00777 -0.00766 2.00789 A28 1.91687 -0.00203 0.00000 0.01070 0.01049 1.92736 A29 1.61643 0.00099 0.00000 -0.02020 -0.01991 1.59652 A30 1.52806 0.00094 0.00000 0.02013 0.01988 1.54795 A31 1.68488 -0.00154 0.00000 0.01080 0.01101 1.69589 A32 2.09894 -0.00045 0.00000 -0.00518 -0.00514 2.09380 A33 2.09469 0.00060 0.00000 0.00401 0.00377 2.09846 A34 2.08638 0.00064 0.00000 -0.00927 -0.00952 2.07685 A35 1.28030 0.00120 0.00000 0.01128 0.01127 1.29156 A36 2.01404 -0.00005 0.00000 -0.00328 -0.00316 2.01088 A37 2.68674 0.00013 0.00000 0.01624 0.01559 2.70233 A38 5.22291 -0.00059 0.00000 -0.05021 -0.05032 5.17259 A39 1.07448 -0.00027 0.00000 0.04906 0.04944 1.12392 D1 1.04930 0.00148 0.00000 -0.01799 -0.01789 1.03141 D2 -1.86835 0.00013 0.00000 -0.07409 -0.07407 -1.94242 D3 -0.63803 0.00134 0.00000 0.05510 0.05500 -0.58303 D4 2.72751 -0.00001 0.00000 -0.00100 -0.00119 2.72632 D5 2.95828 0.00043 0.00000 -0.02016 -0.01998 2.93830 D6 0.04063 -0.00092 0.00000 -0.07626 -0.07616 -0.03553 D7 -1.01807 0.00148 0.00000 0.03354 0.03332 -0.98476 D8 1.13834 0.00084 0.00000 0.02163 0.02143 1.15977 D9 -3.13204 0.00080 0.00000 0.01947 0.01913 -3.11291 D10 1.11852 0.00029 0.00000 0.01813 0.01815 1.13666 D11 -3.00826 -0.00034 0.00000 0.00621 0.00626 -3.00200 D12 -0.99545 -0.00039 0.00000 0.00406 0.00397 -0.99149 D13 3.11598 0.00106 0.00000 0.02787 0.02809 -3.13912 D14 -1.01080 0.00042 0.00000 0.01596 0.01620 -0.99459 D15 1.00201 0.00038 0.00000 0.01381 0.01391 1.01591 D16 1.75513 -0.00045 0.00000 -0.03856 -0.03815 1.71698 D17 -1.81500 0.00047 0.00000 0.02854 0.02933 -1.78567 D18 0.01715 0.00009 0.00000 -0.00586 -0.00597 0.01118 D19 -2.91424 -0.00116 0.00000 -0.04790 -0.04813 -2.96237 D20 2.93789 0.00149 0.00000 0.04913 0.04920 2.98709 D21 0.00650 0.00024 0.00000 0.00709 0.00703 0.01353 D22 -1.04614 -0.00104 0.00000 0.01804 0.01799 -1.02815 D23 0.67755 -0.00129 0.00000 -0.04535 -0.04555 0.63200 D24 -2.94597 -0.00069 0.00000 0.01429 0.01434 -2.93162 D25 1.88203 0.00023 0.00000 0.06135 0.06129 1.94332 D26 -2.67747 -0.00002 0.00000 -0.00204 -0.00225 -2.67972 D27 -0.01780 0.00058 0.00000 0.05760 0.05764 0.03985 D28 0.81421 -0.00055 0.00000 -0.01710 -0.01696 0.79725 D29 -1.33855 -0.00013 0.00000 -0.01201 -0.01197 -1.35052 D30 2.92918 -0.00009 0.00000 -0.00558 -0.00537 2.92381 D31 -1.31597 -0.00007 0.00000 -0.01654 -0.01645 -1.33242 D32 2.81446 0.00035 0.00000 -0.01145 -0.01146 2.80300 D33 0.79900 0.00039 0.00000 -0.00502 -0.00486 0.79414 D34 2.96622 -0.00063 0.00000 -0.02463 -0.02467 2.94156 D35 0.81347 -0.00021 0.00000 -0.01953 -0.01968 0.79379 D36 -1.20199 -0.00017 0.00000 -0.01311 -0.01308 -1.21507 D37 0.11941 0.00004 0.00000 -0.00853 -0.00851 0.11090 D38 -1.72116 0.00045 0.00000 0.01247 0.01226 -1.70891 D39 1.84672 0.00018 0.00000 0.02516 0.02498 1.87170 D40 0.07829 0.00002 0.00000 -0.00762 -0.00752 0.07077 D41 -2.18883 0.00078 0.00000 -0.00131 -0.00106 -2.18989 D42 1.37905 0.00051 0.00000 0.01138 0.01166 1.39071 D43 1.95193 -0.00086 0.00000 -0.02800 -0.02781 1.92412 D44 2.37849 -0.00121 0.00000 -0.01332 -0.01350 2.36499 D45 0.11137 -0.00045 0.00000 -0.00701 -0.00705 0.10432 D46 -2.60394 -0.00072 0.00000 0.00569 0.00568 -2.59826 D47 -1.63807 -0.00063 0.00000 -0.05122 -0.05096 -1.68903 D48 -1.21152 -0.00099 0.00000 -0.03654 -0.03665 -1.24816 D49 2.80455 -0.00022 0.00000 -0.03023 -0.03020 2.77435 D50 0.08925 -0.00049 0.00000 -0.01753 -0.01747 0.07177 D51 -2.12244 0.00113 0.00000 0.01006 0.01001 -2.11243 D52 0.15324 -0.00035 0.00000 0.00649 0.00647 0.15971 D53 2.07637 0.00012 0.00000 0.00930 0.00934 2.08571 Item Value Threshold Converged? Maximum Force 0.017044 0.000450 NO RMS Force 0.002139 0.000300 NO Maximum Displacement 0.076470 0.001800 NO RMS Displacement 0.023087 0.001200 NO Predicted change in Energy=-1.312502D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.527796 1.090701 -0.401709 2 6 0 -1.539313 0.197104 -0.679394 3 6 0 -2.058702 -0.638978 0.301965 4 6 0 -1.598246 -0.607104 1.601453 5 6 0 0.442510 -1.052067 1.313642 6 6 0 0.935323 -0.300020 0.266319 7 1 0 -1.296387 0.334164 2.084621 8 1 0 -1.888813 -1.410814 2.293241 9 1 0 -2.739632 -1.447162 -0.011089 10 1 0 -1.840321 0.024543 -1.725252 11 1 0 -0.447225 1.581839 0.579632 12 1 0 -0.002737 1.602066 -1.219439 13 1 0 1.014749 -0.741929 -0.737581 14 1 0 0.220164 -2.119697 1.174267 15 1 0 0.679012 -0.756504 2.346985 16 1 0 1.612504 0.544571 0.461459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377967 0.000000 3 C 2.414667 1.389915 0.000000 4 C 2.835677 2.419192 1.379023 0.000000 5 C 2.911250 3.075751 2.729504 2.108438 0.000000 6 C 2.126284 2.695428 3.013362 2.880253 1.380335 7 H 2.710151 2.778053 2.169329 1.100252 2.353679 8 H 3.920803 3.397662 2.142376 1.099522 2.554090 9 H 3.389034 2.142663 1.102193 2.146800 3.469443 10 H 2.147366 1.101908 2.144191 3.394782 3.950351 11 H 1.100335 2.166863 2.757895 2.675900 2.875388 12 H 1.098118 2.150961 3.400579 3.922183 3.695830 13 H 2.418841 2.721838 3.246129 3.509559 2.152012 14 H 3.653738 3.449548 2.854237 2.403548 1.099407 15 H 3.524751 3.871603 3.419211 2.400842 1.100495 16 H 2.371540 3.369900 3.860567 3.596506 2.155076 6 7 8 9 10 6 C 0.000000 7 H 2.947701 0.000000 8 H 3.649386 1.854572 0.000000 9 H 3.859817 3.106135 2.456654 0.000000 10 H 3.431602 3.860940 4.267421 2.431672 0.000000 11 H 2.356055 2.131375 3.737727 3.844337 3.111009 12 H 2.589472 3.768013 4.997364 4.271826 2.474094 13 H 1.099731 3.803176 4.250171 3.888511 3.116793 14 H 2.155701 3.024914 2.490462 3.258491 4.153380 15 H 2.145518 2.271694 2.650422 4.210066 4.851823 16 H 1.099993 3.337750 4.408874 4.809510 4.119967 11 12 13 14 15 11 H 0.000000 12 H 1.853277 0.000000 13 H 3.045048 2.600342 0.000000 14 H 3.807934 4.430692 2.486919 0.000000 15 H 3.140031 4.329782 3.102818 1.855830 0.000000 16 H 2.309193 2.559827 1.857441 3.089502 2.473744 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 0.599679 -1.342105 0.521412 2 6 0 1.354325 -0.502610 -0.268872 3 6 0 1.131983 0.869255 -0.289242 4 6 0 0.156871 1.458582 0.487646 5 6 0 -1.565716 0.461726 -0.208404 6 6 0 -1.312635 -0.892615 -0.292281 7 1 0 -0.074634 1.093779 1.499516 8 1 0 -0.120079 2.505573 0.297763 9 1 0 1.643520 1.467106 -1.061080 10 1 0 2.041578 -0.931339 -1.015917 11 1 0 0.212526 -1.018163 1.499120 12 1 0 0.658075 -2.430075 0.384387 13 1 0 -1.038609 -1.341430 -1.258139 14 1 0 -1.591308 1.079222 -1.117657 15 1 0 -2.160285 0.847393 0.633522 16 1 0 -1.757828 -1.585464 0.436930 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3956755 3.8604557 2.4513862 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2685936463 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.001415 0.003506 -0.003888 Ang= -0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112176169609 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 1.0052 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 0.004278351 0.001243898 0.001895911 2 6 -0.001042416 0.002873091 -0.006223423 3 6 -0.005140468 -0.004634217 0.001187532 4 6 0.001922285 -0.001720568 0.004678710 5 6 -0.000677893 -0.000749355 0.002131256 6 6 0.002493478 0.001616179 -0.003826644 7 1 -0.000122686 0.000587008 -0.000380974 8 1 -0.000262456 0.000647714 0.001108488 9 1 -0.000007233 -0.000727155 -0.000013158 10 1 0.000300031 -0.000247802 -0.000699004 11 1 -0.000832854 0.000821194 0.000093273 12 1 -0.000030940 0.000454689 -0.000277398 13 1 0.000643995 -0.000192787 0.000077636 14 1 -0.001700344 0.000318126 -0.000639774 15 1 0.000202374 -0.000633204 0.000653087 16 1 -0.000023225 0.000343189 0.000234482 ------------------------------------------------------------------- Cartesian Forces: Max 0.006223423 RMS 0.001980974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007988571 RMS 0.001151404 Search for a saddle point. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 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 --- -0.02700 -0.00019 0.01572 0.01724 0.02222 Eigenvalues --- 0.02512 0.03810 0.04748 0.05082 0.05341 Eigenvalues --- 0.05693 0.05906 0.06250 0.07250 0.07456 Eigenvalues --- 0.07702 0.08053 0.08602 0.08982 0.09766 Eigenvalues --- 0.10303 0.11055 0.11884 0.15321 0.15764 Eigenvalues --- 0.15964 0.17188 0.18901 0.37000 0.37001 Eigenvalues --- 0.37007 0.37092 0.37194 0.37230 0.37232 Eigenvalues --- 0.37518 0.40922 0.49686 0.50070 0.57115 Eigenvalues --- 0.59847 0.643571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D26 D23 D4 1 0.39852 0.37966 -0.26825 -0.25978 0.24607 D3 A37 A16 A39 A4 1 0.21795 0.21103 -0.18827 0.17991 -0.17984 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01617 -0.06576 -0.00008 -0.02700 2 R2 -0.12458 0.37966 0.00107 -0.00019 3 R3 0.00987 0.01694 -0.00073 0.01572 4 R4 0.00118 -0.00252 -0.00079 0.01724 5 R5 -0.03862 0.07522 0.00016 0.02222 6 R6 0.00134 0.00077 -0.00068 0.02512 7 R7 -0.00460 -0.07003 -0.00005 0.03810 8 R8 0.00135 -0.00026 0.00015 0.04748 9 R9 -0.17163 0.39852 -0.00043 0.05082 10 R10 0.02702 0.01618 0.00034 0.05341 11 R11 0.00124 -0.00650 -0.00008 0.05693 12 R12 0.03446 -0.06576 -0.00016 0.05906 13 R13 0.23483 0.00899 -0.00051 0.06250 14 R14 0.00041 -0.00366 0.00013 0.07250 15 R15 0.00046 -0.00590 -0.00011 0.07456 16 R16 0.25831 0.00586 0.00010 0.07702 17 R17 0.00043 -0.00247 0.00042 0.08053 18 R18 0.00044 -0.00558 0.00038 0.08602 19 A1 -0.07067 0.01704 0.00005 0.08982 20 A2 0.09440 0.01895 -0.00047 0.09766 21 A3 -0.06040 0.03275 -0.00018 0.10303 22 A4 0.19424 -0.17984 0.00091 0.11055 23 A5 0.00325 0.01640 0.00077 0.11884 24 A6 -0.07324 -0.00131 0.00064 0.15321 25 A7 0.03688 -0.00623 -0.00017 0.15764 26 A8 -0.01825 0.01610 -0.00007 0.15964 27 A9 -0.01745 -0.01369 0.00181 0.17188 28 A10 0.01493 -0.00281 -0.00146 0.18901 29 A11 -0.00738 -0.01529 -0.00005 0.37000 30 A12 -0.00759 0.01709 -0.00011 0.37001 31 A13 -0.04572 0.00922 -0.00026 0.37007 32 A14 0.07836 0.00572 -0.00052 0.37092 33 A15 -0.05479 0.04260 0.00026 0.37194 34 A16 0.20116 -0.18827 0.00004 0.37230 35 A17 -0.04640 0.00940 0.00010 0.37232 36 A18 -0.06302 0.01732 0.00020 0.37518 37 A19 0.01090 -0.03706 -0.00018 0.40922 38 A20 0.06731 -0.07965 0.00173 0.49686 39 A21 0.04084 -0.02679 0.00139 0.50070 40 A22 0.06322 -0.05363 -0.00160 0.57115 41 A23 -0.00655 0.01917 -0.00099 0.59847 42 A24 -0.03814 0.03330 0.01121 0.64357 43 A25 0.02593 -0.06547 0.000001000.00000 44 A26 0.00528 -0.00349 0.000001000.00000 45 A27 -0.00829 0.01238 0.000001000.00000 46 A28 0.02931 -0.02064 0.000001000.00000 47 A29 0.05962 -0.08346 0.000001000.00000 48 A30 0.03369 -0.03532 0.000001000.00000 49 A31 0.09559 -0.02588 0.000001000.00000 50 A32 -0.01749 0.01722 0.000001000.00000 51 A33 -0.02707 0.03445 0.000001000.00000 52 A34 0.02391 -0.08009 0.000001000.00000 53 A35 -0.01854 -0.01747 0.000001000.00000 54 A36 -0.00684 0.00636 0.000001000.00000 55 A37 -0.28321 0.21103 0.000001000.00000 56 A38 0.14244 -0.17120 0.000001000.00000 57 A39 -0.17009 0.17991 0.000001000.00000 58 D1 -0.00148 0.01853 0.000001000.00000 59 D2 -0.00802 0.04664 0.000001000.00000 60 D3 -0.20427 0.21795 0.000001000.00000 61 D4 -0.21082 0.24607 0.000001000.00000 62 D5 -0.06630 0.06147 0.000001000.00000 63 D6 -0.07285 0.08959 0.000001000.00000 64 D7 0.02063 -0.01157 0.000001000.00000 65 D8 0.03676 -0.03661 0.000001000.00000 66 D9 0.02973 -0.02978 0.000001000.00000 67 D10 0.14162 -0.01815 0.000001000.00000 68 D11 0.15775 -0.04318 0.000001000.00000 69 D12 0.15071 -0.03635 0.000001000.00000 70 D13 0.10921 -0.05783 0.000001000.00000 71 D14 0.12534 -0.08287 0.000001000.00000 72 D15 0.11830 -0.07603 0.000001000.00000 73 D16 0.04119 -0.08952 0.000001000.00000 74 D17 -0.08977 0.06595 0.000001000.00000 75 D18 -0.00428 0.01433 0.000001000.00000 76 D19 -0.00318 0.01967 0.000001000.00000 77 D20 0.00202 -0.01068 0.000001000.00000 78 D21 0.00312 -0.00533 0.000001000.00000 79 D22 -0.01651 -0.04092 0.000001000.00000 80 D23 0.21554 -0.25978 0.000001000.00000 81 D24 0.09161 -0.07532 0.000001000.00000 82 D25 -0.01756 -0.04939 0.000001000.00000 83 D26 0.21449 -0.26825 0.000001000.00000 84 D27 0.09055 -0.08378 0.000001000.00000 85 D28 0.01096 0.01393 0.000001000.00000 86 D29 -0.01438 0.03776 0.000001000.00000 87 D30 -0.01027 0.02947 0.000001000.00000 88 D31 -0.10768 0.04719 0.000001000.00000 89 D32 -0.13302 0.07102 0.000001000.00000 90 D33 -0.12891 0.06273 0.000001000.00000 91 D34 -0.08057 0.06640 0.000001000.00000 92 D35 -0.10590 0.09024 0.000001000.00000 93 D36 -0.10180 0.08194 0.000001000.00000 94 D37 -0.00318 -0.00835 0.000001000.00000 95 D38 -0.08985 0.10278 0.000001000.00000 96 D39 0.04537 -0.04955 0.000001000.00000 97 D40 0.00993 -0.00302 0.000001000.00000 98 D41 -0.09180 0.11367 0.000001000.00000 99 D42 0.04342 -0.03865 0.000001000.00000 100 D43 0.08622 -0.12499 0.000001000.00000 101 D44 0.10128 -0.13056 0.000001000.00000 102 D45 -0.00046 -0.01387 0.000001000.00000 103 D46 0.13477 -0.16620 0.000001000.00000 104 D47 -0.04248 0.03304 0.000001000.00000 105 D48 -0.02742 0.02748 0.000001000.00000 106 D49 -0.12916 0.14417 0.000001000.00000 107 D50 0.00607 -0.00816 0.000001000.00000 108 D51 0.11096 -0.00662 0.000001000.00000 109 D52 0.18273 -0.05631 0.000001000.00000 110 D53 0.16349 -0.04945 0.000001000.00000 RFO step: Lambda0=2.313354580D-07 Lambda=-1.34597553D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08632165 RMS(Int)= 0.00494445 Iteration 2 RMS(Cart)= 0.00555538 RMS(Int)= 0.00192094 Iteration 3 RMS(Cart)= 0.00000825 RMS(Int)= 0.00192092 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00192092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60398 0.00457 0.00000 0.01427 0.01533 2.61931 R2 4.01809 -0.00007 0.00000 -0.01349 -0.01435 4.00375 R3 2.07933 0.00021 0.00000 -0.00195 0.00002 2.07935 R4 2.07514 0.00040 0.00000 0.00263 0.00263 2.07777 R5 2.62656 0.00799 0.00000 0.02666 0.02813 2.65469 R6 2.08230 0.00062 0.00000 0.00187 0.00187 2.08417 R7 2.60598 0.00478 0.00000 0.01530 0.01578 2.62175 R8 2.08284 0.00054 0.00000 0.00115 0.00115 2.08400 R9 3.98437 0.00024 0.00000 0.00253 0.00250 3.98687 R10 2.07918 0.00041 0.00000 -0.00086 0.00032 2.07949 R11 2.07779 0.00029 0.00000 0.00019 0.00019 2.07799 R12 2.60846 0.00445 0.00000 0.01206 0.01090 2.61935 R13 4.44781 0.00016 0.00000 0.00407 0.00296 4.45077 R14 2.07758 0.00012 0.00000 0.00009 0.00009 2.07767 R15 2.07964 0.00049 0.00000 0.00174 0.00174 2.08137 R16 4.45230 0.00047 0.00000 -0.02137 -0.02203 4.43027 R17 2.07819 0.00005 0.00000 -0.00051 -0.00051 2.07768 R18 2.07869 0.00029 0.00000 0.00148 0.00148 2.08017 A1 1.71558 0.00013 0.00000 0.04106 0.03849 1.75407 A2 2.12108 0.00009 0.00000 0.00462 0.00530 2.12638 A3 2.09776 -0.00017 0.00000 -0.01318 -0.01293 2.08483 A4 1.53214 0.00024 0.00000 -0.00458 -0.00499 1.52715 A5 1.78188 0.00005 0.00000 -0.01296 -0.01115 1.77073 A6 2.00564 -0.00006 0.00000 -0.00035 -0.00111 2.00453 A7 2.12012 -0.00049 0.00000 0.00144 0.00103 2.12115 A8 2.08673 -0.00004 0.00000 -0.00039 -0.00025 2.08648 A9 2.06447 0.00046 0.00000 0.00203 0.00190 2.06637 A10 2.12546 -0.00080 0.00000 -0.00763 -0.00866 2.11680 A11 2.06167 0.00059 0.00000 0.00675 0.00704 2.06871 A12 2.08389 0.00015 0.00000 0.00326 0.00372 2.08762 A13 1.76162 -0.00055 0.00000 -0.02517 -0.02744 1.73419 A14 2.12374 -0.00003 0.00000 -0.00112 -0.00138 2.12236 A15 2.08031 0.00014 0.00000 0.00660 0.00743 2.08774 A16 1.54574 -0.00013 0.00000 0.00119 0.00033 1.54606 A17 1.75932 0.00080 0.00000 0.01422 0.01637 1.77569 A18 2.00595 -0.00015 0.00000 -0.00118 -0.00142 2.00453 A19 1.91151 0.00170 0.00000 0.01393 0.00698 1.91849 A20 1.59729 -0.00120 0.00000 -0.00636 -0.00094 1.59636 A21 1.59395 -0.00054 0.00000 -0.02030 -0.02009 1.57386 A22 1.76341 0.00120 0.00000 -0.06235 -0.06607 1.69734 A23 2.10029 0.00019 0.00000 -0.00030 -0.00055 2.09974 A24 2.08219 -0.00030 0.00000 0.00562 0.00686 2.08905 A25 2.05336 -0.00101 0.00000 0.02311 0.02148 2.07484 A26 1.25878 -0.00039 0.00000 0.04190 0.04616 1.30493 A27 2.00789 0.00008 0.00000 -0.00027 -0.00058 2.00731 A28 1.92736 -0.00022 0.00000 0.00695 0.00016 1.92752 A29 1.59652 0.00014 0.00000 -0.03653 -0.03127 1.56525 A30 1.54795 0.00016 0.00000 0.04428 0.04475 1.59270 A31 1.69589 -0.00030 0.00000 0.07556 0.07239 1.76828 A32 2.09380 0.00025 0.00000 0.01355 0.01402 2.10782 A33 2.09846 -0.00028 0.00000 -0.01780 -0.01718 2.08128 A34 2.07685 0.00014 0.00000 -0.04756 -0.04971 2.02714 A35 1.29156 0.00014 0.00000 -0.03152 -0.02720 1.26437 A36 2.01088 0.00000 0.00000 -0.00214 -0.00260 2.00828 A37 2.70233 0.00044 0.00000 0.02745 0.02468 2.72701 A38 5.17259 0.00043 0.00000 0.00846 0.00847 5.18105 A39 1.12392 -0.00024 0.00000 0.00264 0.00247 1.12639 D1 1.03141 -0.00012 0.00000 -0.01388 -0.01664 1.01477 D2 -1.94242 0.00032 0.00000 -0.03567 -0.03684 -1.97926 D3 -0.58303 -0.00049 0.00000 -0.03472 -0.03588 -0.61891 D4 2.72632 -0.00006 0.00000 -0.05651 -0.05608 2.67024 D5 2.93830 -0.00004 0.00000 -0.00688 -0.00940 2.92891 D6 -0.03553 0.00040 0.00000 -0.02867 -0.02959 -0.06513 D7 -0.98476 -0.00039 0.00000 0.16994 0.16923 -0.81553 D8 1.15977 -0.00011 0.00000 0.16994 0.17056 1.33033 D9 -3.11291 -0.00011 0.00000 0.16905 0.16832 -2.94459 D10 1.13666 -0.00026 0.00000 0.17575 0.17584 1.31250 D11 -3.00200 0.00002 0.00000 0.17575 0.17717 -2.82482 D12 -0.99149 0.00002 0.00000 0.17486 0.17493 -0.81656 D13 -3.13912 -0.00026 0.00000 0.17364 0.17307 -2.96605 D14 -0.99459 0.00001 0.00000 0.17364 0.17441 -0.82018 D15 1.01591 0.00001 0.00000 0.17276 0.17217 1.18808 D16 1.71698 0.00030 0.00000 0.04564 0.04254 1.75953 D17 -1.78567 -0.00016 0.00000 0.01647 0.01469 -1.77099 D18 0.01118 0.00016 0.00000 -0.02284 -0.02275 -0.01157 D19 -2.96237 0.00058 0.00000 -0.03954 -0.03827 -3.00065 D20 2.98709 -0.00031 0.00000 -0.00155 -0.00298 2.98411 D21 0.01353 0.00011 0.00000 -0.01825 -0.01850 -0.00497 D22 -1.02815 0.00072 0.00000 -0.00868 -0.00589 -1.03404 D23 0.63200 0.00021 0.00000 -0.02356 -0.02318 0.60882 D24 -2.93162 0.00007 0.00000 -0.01199 -0.01050 -2.94212 D25 1.94332 0.00034 0.00000 0.00853 0.01009 1.95341 D26 -2.67972 -0.00017 0.00000 -0.00635 -0.00720 -2.68692 D27 0.03985 -0.00032 0.00000 0.00522 0.00548 0.04532 D28 0.79725 0.00053 0.00000 0.16867 0.16811 0.96536 D29 -1.35052 0.00041 0.00000 0.16814 0.16729 -1.18323 D30 2.92381 0.00040 0.00000 0.16947 0.16860 3.09240 D31 -1.33242 0.00064 0.00000 0.17186 0.17170 -1.16071 D32 2.80300 0.00051 0.00000 0.17133 0.17088 2.97388 D33 0.79414 0.00050 0.00000 0.17266 0.17219 0.96633 D34 2.94156 0.00077 0.00000 0.17194 0.17201 3.11357 D35 0.79379 0.00064 0.00000 0.17142 0.17119 0.96498 D36 -1.21507 0.00063 0.00000 0.17274 0.17250 -1.04257 D37 0.11090 0.00007 0.00000 -0.19872 -0.19888 -0.08798 D38 -1.70891 -0.00009 0.00000 -0.16429 -0.16655 -1.87546 D39 1.87170 -0.00001 0.00000 -0.14717 -0.15117 1.72053 D40 0.07077 -0.00013 0.00000 -0.12523 -0.12462 -0.05384 D41 -2.18989 -0.00021 0.00000 -0.13547 -0.13206 -2.32195 D42 1.39071 -0.00014 0.00000 -0.11835 -0.11668 1.27403 D43 1.92412 -0.00018 0.00000 -0.19731 -0.19552 1.72860 D44 2.36499 -0.00026 0.00000 -0.15264 -0.15576 2.20923 D45 0.10432 -0.00034 0.00000 -0.16288 -0.16320 -0.05888 D46 -2.59826 -0.00026 0.00000 -0.14576 -0.14782 -2.74608 D47 -1.68903 -0.00023 0.00000 -0.18532 -0.18175 -1.87078 D48 -1.24816 -0.00030 0.00000 -0.14065 -0.14198 -1.39015 D49 2.77435 -0.00038 0.00000 -0.15090 -0.14943 2.62493 D50 0.07177 -0.00030 0.00000 -0.13377 -0.13405 -0.06227 D51 -2.11243 -0.00013 0.00000 0.14692 0.14904 -1.96339 D52 0.15971 0.00003 0.00000 0.19738 0.19467 0.35437 D53 2.08571 0.00009 0.00000 0.18440 0.18605 2.27177 Item Value Threshold Converged? Maximum Force 0.007989 0.000450 NO RMS Force 0.001151 0.000300 NO Maximum Displacement 0.352721 0.001800 NO RMS Displacement 0.085834 0.001200 NO Predicted change in Energy=-1.370415D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.526180 1.060204 -0.444495 2 6 0 -1.549274 0.157168 -0.687426 3 6 0 -2.077984 -0.646849 0.336040 4 6 0 -1.586955 -0.579028 1.631838 5 6 0 0.425731 -1.093343 1.263511 6 6 0 0.964896 -0.240285 0.313317 7 1 0 -1.236544 0.369086 2.066827 8 1 0 -1.882377 -1.342864 2.365630 9 1 0 -2.793606 -1.441075 0.065363 10 1 0 -1.866324 -0.039202 -1.725356 11 1 0 -0.455016 1.615561 0.502752 12 1 0 -0.001424 1.523568 -1.292343 13 1 0 1.168105 -0.592584 -0.708153 14 1 0 0.142850 -2.120112 0.990519 15 1 0 0.662566 -0.943156 2.328626 16 1 0 1.576626 0.613622 0.642469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386077 0.000000 3 C 2.435438 1.404800 0.000000 4 C 2.850172 2.433597 1.387372 0.000000 5 C 2.908811 3.044762 2.707056 2.109761 0.000000 6 C 2.118692 2.735051 3.070005 2.892263 1.386101 7 H 2.699815 2.780040 2.176182 1.100420 2.355244 8 H 3.938377 3.417925 2.154515 1.099623 2.569882 9 H 3.414319 2.160888 1.102804 2.157076 3.452623 10 H 2.155292 1.102896 2.159488 3.411775 3.911273 11 H 1.100347 2.177346 2.789322 2.715206 2.948327 12 H 1.099510 2.151467 3.416788 3.935182 3.682808 13 H 2.381559 2.818990 3.410334 3.614705 2.165487 14 H 3.552644 3.296178 2.744259 2.403842 1.099455 15 H 3.621708 3.898656 3.401296 2.382949 1.101416 16 H 2.408884 3.427568 3.877997 3.522714 2.150345 6 7 8 9 10 6 C 0.000000 7 H 2.879665 0.000000 8 H 3.678945 1.853957 0.000000 9 H 3.953443 3.115603 2.476129 0.000000 10 H 3.494629 3.865744 4.293712 2.455967 0.000000 11 H 2.344398 2.147282 3.776236 3.873414 3.113599 12 H 2.573537 3.760635 5.013501 4.292872 2.471356 13 H 1.099458 3.795742 4.395054 4.124732 3.247875 14 H 2.160582 3.042577 2.568383 3.152742 3.967739 15 H 2.155667 2.323174 2.576407 4.161179 4.862838 16 H 1.100778 3.162676 4.331493 4.863513 4.229265 11 12 13 14 15 11 H 0.000000 12 H 1.853801 0.000000 13 H 2.996117 2.487403 0.000000 14 H 3.814527 4.302172 2.503992 0.000000 15 H 3.336141 4.431369 3.098467 1.856303 0.000000 16 H 2.269575 2.657394 1.856341 3.106470 2.470261 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 0.376413 -1.434548 0.487998 2 6 0 1.261851 -0.701755 -0.286743 3 6 0 1.266781 0.702896 -0.266944 4 6 0 0.374182 1.415436 0.520683 5 6 0 -1.440213 0.701607 -0.285238 6 6 0 -1.472391 -0.682722 -0.223015 7 1 0 0.050955 1.045047 1.505192 8 1 0 0.270464 2.500879 0.378460 9 1 0 1.895092 1.237753 -0.998606 10 1 0 1.883638 -1.217882 -1.037326 11 1 0 0.070709 -1.102099 1.491385 12 1 0 0.259746 -2.512038 0.302725 13 1 0 -1.362032 -1.289382 -1.133285 14 1 0 -1.248180 1.209693 -1.241154 15 1 0 -2.004685 1.294158 0.451899 16 1 0 -2.015445 -1.171620 0.600262 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3549375 3.8486695 2.4307330 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9763189262 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996753 0.000872 0.002775 0.080470 Ang= 9.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.112120984688 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 1.0052 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 -0.000657713 -0.005071225 0.000732485 2 6 -0.002742186 -0.002490161 0.008761311 3 6 0.004613853 0.007736657 -0.003204966 4 6 0.001392623 -0.001169629 -0.005736681 5 6 -0.001095960 0.000802852 -0.000331384 6 6 -0.001540061 0.000019533 0.000095504 7 1 -0.000723033 0.000525947 -0.000659294 8 1 -0.000157770 0.000608843 -0.000149933 9 1 0.001678764 0.000340919 -0.000116946 10 1 0.001090396 -0.000804437 0.001072938 11 1 -0.001565412 -0.000074513 0.000080333 12 1 -0.000431273 0.000572169 0.000422136 13 1 -0.000571257 -0.000958253 0.000449193 14 1 0.000804249 -0.000109711 -0.000558833 15 1 -0.000434459 0.000253308 -0.000476855 16 1 0.000339240 -0.000182299 -0.000379009 ------------------------------------------------------------------- Cartesian Forces: Max 0.008761311 RMS 0.002341064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011997520 RMS 0.001498016 Search for a saddle point. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 22 23 24 25 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 --- -0.02681 0.00148 0.01432 0.01704 0.02211 Eigenvalues --- 0.02406 0.03830 0.04700 0.05008 0.05307 Eigenvalues --- 0.05713 0.05844 0.06236 0.07319 0.07419 Eigenvalues --- 0.07774 0.07966 0.08596 0.08906 0.09618 Eigenvalues --- 0.10330 0.10999 0.11845 0.15260 0.15798 Eigenvalues --- 0.15988 0.17022 0.18755 0.36999 0.37001 Eigenvalues --- 0.37004 0.37086 0.37191 0.37230 0.37232 Eigenvalues --- 0.37516 0.41000 0.49679 0.49977 0.57663 Eigenvalues --- 0.59150 0.656431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D26 D4 D23 1 0.40679 0.38236 -0.28153 0.26317 -0.23238 D3 A37 D49 D46 A16 1 0.18883 0.17876 0.17458 -0.16174 -0.15018 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02106 -0.07002 -0.00089 -0.02681 2 R2 -0.13364 0.38236 0.00057 0.00148 3 R3 0.01658 0.01765 0.00084 0.01432 4 R4 0.00089 -0.00155 0.00063 0.01704 5 R5 -0.03563 0.06424 -0.00021 0.02211 6 R6 0.00099 0.00046 0.00022 0.02406 7 R7 -0.00780 -0.07455 -0.00086 0.03830 8 R8 0.00098 -0.00047 0.00103 0.04700 9 R9 -0.16898 0.40679 -0.00078 0.05008 10 R10 0.01720 0.01929 0.00041 0.05307 11 R11 0.00089 -0.00625 -0.00013 0.05713 12 R12 0.03434 -0.06920 0.00043 0.05844 13 R13 0.22666 0.08861 -0.00002 0.06236 14 R14 0.00009 -0.00424 0.00018 0.07319 15 R15 0.00015 -0.00650 -0.00024 0.07419 16 R16 0.24278 0.08159 0.00097 0.07774 17 R17 0.00009 -0.00262 0.00026 0.07966 18 R18 0.00013 -0.00567 0.00006 0.08596 19 A1 -0.06859 0.00671 0.00090 0.08906 20 A2 0.09007 0.01774 -0.00111 0.09618 21 A3 -0.06218 0.03759 -0.00029 0.10330 22 A4 0.18839 -0.14047 0.00014 0.10999 23 A5 0.00573 0.01398 -0.00027 0.11845 24 A6 -0.07037 -0.01150 -0.00059 0.15260 25 A7 0.04244 -0.00922 -0.00017 0.15798 26 A8 -0.02088 0.01589 -0.00026 0.15988 27 A9 -0.02056 -0.01582 0.00043 0.17022 28 A10 0.01225 -0.00007 0.00022 0.18755 29 A11 -0.00581 -0.02042 0.00000 0.36999 30 A12 -0.00636 0.01427 0.00011 0.37001 31 A13 -0.04142 -0.00129 0.00040 0.37004 32 A14 0.07722 0.00675 0.00038 0.37086 33 A15 -0.05134 0.03802 -0.00010 0.37191 34 A16 0.19785 -0.15018 -0.00001 0.37230 35 A17 -0.04565 -0.00066 0.00002 0.37232 36 A18 -0.06415 0.01239 -0.00029 0.37516 37 A19 0.01002 -0.04419 0.00082 0.41000 38 A20 0.06700 -0.06041 0.00178 0.49679 39 A21 0.04069 -0.05069 0.00485 0.49977 40 A22 0.06289 -0.05738 0.00183 0.57663 41 A23 -0.00800 0.02219 0.00066 0.59150 42 A24 -0.03473 0.03028 -0.01436 0.65643 43 A25 0.03537 -0.06165 0.000001000.00000 44 A26 -0.00260 -0.02122 0.000001000.00000 45 A27 -0.00819 0.01591 0.000001000.00000 46 A28 0.03346 -0.01950 0.000001000.00000 47 A29 0.05749 -0.07681 0.000001000.00000 48 A30 0.03413 -0.05267 0.000001000.00000 49 A31 0.10111 -0.02070 0.000001000.00000 50 A32 -0.01731 0.01485 0.000001000.00000 51 A33 -0.03013 0.03866 0.000001000.00000 52 A34 0.01129 -0.07767 0.000001000.00000 53 A35 -0.01074 -0.03330 0.000001000.00000 54 A36 -0.00668 0.01051 0.000001000.00000 55 A37 -0.27728 0.17876 0.000001000.00000 56 A38 0.14099 -0.14699 0.000001000.00000 57 A39 -0.16790 0.14900 0.000001000.00000 58 D1 -0.00837 0.02874 0.000001000.00000 59 D2 -0.01449 0.10308 0.000001000.00000 60 D3 -0.21090 0.18883 0.000001000.00000 61 D4 -0.21702 0.26317 0.000001000.00000 62 D5 -0.07188 0.06518 0.000001000.00000 63 D6 -0.07799 0.13953 0.000001000.00000 64 D7 0.02339 -0.00705 0.000001000.00000 65 D8 0.03767 -0.02924 0.000001000.00000 66 D9 0.03236 -0.02060 0.000001000.00000 67 D10 0.14680 -0.01540 0.000001000.00000 68 D11 0.16108 -0.03759 0.000001000.00000 69 D12 0.15578 -0.02895 0.000001000.00000 70 D13 0.11346 -0.05504 0.000001000.00000 71 D14 0.12773 -0.07722 0.000001000.00000 72 D15 0.12243 -0.06859 0.000001000.00000 73 D16 0.04328 -0.07839 0.000001000.00000 74 D17 -0.09020 0.05029 0.000001000.00000 75 D18 -0.00463 0.01684 0.000001000.00000 76 D19 -0.00459 0.06251 0.000001000.00000 77 D20 0.00131 -0.05408 0.000001000.00000 78 D21 0.00135 -0.00842 0.000001000.00000 79 D22 -0.00965 -0.05386 0.000001000.00000 80 D23 0.21647 -0.23238 0.000001000.00000 81 D24 0.09212 -0.06643 0.000001000.00000 82 D25 -0.00962 -0.10301 0.000001000.00000 83 D26 0.21650 -0.28153 0.000001000.00000 84 D27 0.09215 -0.11558 0.000001000.00000 85 D28 0.00243 0.03234 0.000001000.00000 86 D29 -0.02158 0.04693 0.000001000.00000 87 D30 -0.01561 0.03344 0.000001000.00000 88 D31 -0.10835 0.05240 0.000001000.00000 89 D32 -0.13236 0.06700 0.000001000.00000 90 D33 -0.12639 0.05350 0.000001000.00000 91 D34 -0.08259 0.07249 0.000001000.00000 92 D35 -0.10660 0.08708 0.000001000.00000 93 D36 -0.10063 0.07359 0.000001000.00000 94 D37 -0.00646 -0.00674 0.000001000.00000 95 D38 -0.09384 0.09682 0.000001000.00000 96 D39 0.04315 -0.06594 0.000001000.00000 97 D40 -0.00411 0.00188 0.000001000.00000 98 D41 -0.10214 0.11809 0.000001000.00000 99 D42 0.03485 -0.04467 0.000001000.00000 100 D43 0.08141 -0.10254 0.000001000.00000 101 D44 0.09206 -0.11520 0.000001000.00000 102 D45 -0.00597 0.00101 0.000001000.00000 103 D46 0.13102 -0.16174 0.000001000.00000 104 D47 -0.04692 0.07103 0.000001000.00000 105 D48 -0.03627 0.05837 0.000001000.00000 106 D49 -0.13430 0.17458 0.000001000.00000 107 D50 0.00269 0.01183 0.000001000.00000 108 D51 0.11240 -0.00228 0.000001000.00000 109 D52 0.18398 -0.05669 0.000001000.00000 110 D53 0.17028 -0.04608 0.000001000.00000 RFO step: Lambda0=2.978904688D-05 Lambda=-7.00741606D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02365084 RMS(Int)= 0.00035897 Iteration 2 RMS(Cart)= 0.00040278 RMS(Int)= 0.00013357 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00013357 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61931 -0.00474 0.00000 -0.00914 -0.00902 2.61029 R2 4.00375 -0.00148 0.00000 0.00874 0.00865 4.01240 R3 2.07935 -0.00054 0.00000 0.00043 0.00064 2.07999 R4 2.07777 -0.00029 0.00000 -0.00066 -0.00066 2.07711 R5 2.65469 -0.01200 0.00000 -0.01556 -0.01548 2.63921 R6 2.08417 -0.00118 0.00000 -0.00149 -0.00149 2.08269 R7 2.62175 -0.00564 0.00000 -0.01015 -0.01018 2.61157 R8 2.08400 -0.00131 0.00000 -0.00145 -0.00145 2.08255 R9 3.98687 -0.00190 0.00000 0.00573 0.00578 3.99265 R10 2.07949 -0.00029 0.00000 0.00120 0.00122 2.08071 R11 2.07799 -0.00048 0.00000 -0.00061 -0.00061 2.07738 R12 2.61935 -0.00358 0.00000 -0.00626 -0.00634 2.61301 R13 4.45077 -0.00012 0.00000 0.02695 0.02690 4.47767 R14 2.07767 0.00003 0.00000 -0.00034 -0.00034 2.07733 R15 2.08137 -0.00052 0.00000 -0.00135 -0.00135 2.08002 R16 4.43027 0.00016 0.00000 0.03251 0.03243 4.46270 R17 2.07768 -0.00022 0.00000 -0.00036 -0.00036 2.07732 R18 2.08017 -0.00007 0.00000 -0.00069 -0.00069 2.07948 A1 1.75407 0.00017 0.00000 -0.01108 -0.01126 1.74281 A2 2.12638 -0.00061 0.00000 -0.00258 -0.00241 2.12397 A3 2.08483 0.00027 0.00000 0.00482 0.00479 2.08962 A4 1.52715 0.00090 0.00000 0.01311 0.01308 1.54024 A5 1.77073 -0.00039 0.00000 0.00246 0.00261 1.77334 A6 2.00453 0.00005 0.00000 -0.00391 -0.00401 2.00051 A7 2.12115 0.00055 0.00000 -0.00199 -0.00200 2.11915 A8 2.08648 -0.00012 0.00000 0.00028 0.00018 2.08666 A9 2.06637 -0.00044 0.00000 -0.00103 -0.00115 2.06522 A10 2.11680 0.00076 0.00000 0.00153 0.00139 2.11819 A11 2.06871 -0.00056 0.00000 -0.00317 -0.00318 2.06553 A12 2.08762 -0.00021 0.00000 -0.00076 -0.00076 2.08685 A13 1.73419 0.00050 0.00000 0.00499 0.00490 1.73909 A14 2.12236 -0.00057 0.00000 -0.00179 -0.00190 2.12046 A15 2.08774 0.00017 0.00000 0.00003 0.00011 2.08784 A16 1.54606 0.00091 0.00000 0.01147 0.01143 1.55749 A17 1.77569 -0.00071 0.00000 -0.00724 -0.00714 1.76855 A18 2.00453 0.00010 0.00000 -0.00195 -0.00195 2.00258 A19 1.91849 -0.00141 0.00000 -0.00345 -0.00385 1.91464 A20 1.59636 0.00082 0.00000 0.00339 0.00375 1.60010 A21 1.57386 0.00043 0.00000 -0.00273 -0.00278 1.57108 A22 1.69734 -0.00128 0.00000 0.01388 0.01363 1.71097 A23 2.09974 -0.00026 0.00000 -0.00076 -0.00080 2.09894 A24 2.08905 0.00023 0.00000 -0.00032 -0.00023 2.08882 A25 2.07484 0.00080 0.00000 -0.00272 -0.00275 2.07210 A26 1.30493 0.00050 0.00000 -0.01733 -0.01712 1.28781 A27 2.00731 0.00015 0.00000 0.00257 0.00255 2.00986 A28 1.92752 -0.00117 0.00000 -0.00026 -0.00075 1.92677 A29 1.56525 0.00089 0.00000 0.00889 0.00924 1.57449 A30 1.59270 0.00020 0.00000 -0.01671 -0.01660 1.57610 A31 1.76828 -0.00105 0.00000 -0.01961 -0.01977 1.74851 A32 2.10782 -0.00043 0.00000 -0.00561 -0.00556 2.10225 A33 2.08128 0.00038 0.00000 0.00678 0.00676 2.08804 A34 2.02714 0.00083 0.00000 0.01365 0.01339 2.04053 A35 1.26437 0.00040 0.00000 0.00371 0.00407 1.26843 A36 2.00828 0.00012 0.00000 0.00235 0.00233 2.01061 A37 2.72701 -0.00041 0.00000 -0.00717 -0.00729 2.71972 A38 5.18105 0.00043 0.00000 0.00675 0.00677 5.18782 A39 1.12639 -0.00077 0.00000 -0.00963 -0.00965 1.11674 D1 1.01477 0.00097 0.00000 0.01010 0.00989 1.02466 D2 -1.97926 0.00110 0.00000 0.03209 0.03201 -1.94726 D3 -0.61891 -0.00008 0.00000 0.00199 0.00189 -0.61702 D4 2.67024 0.00005 0.00000 0.02398 0.02400 2.69425 D5 2.92891 0.00072 0.00000 0.00763 0.00744 2.93634 D6 -0.06513 0.00084 0.00000 0.02962 0.02955 -0.03558 D7 -0.81553 0.00030 0.00000 -0.04698 -0.04708 -0.86261 D8 1.33033 -0.00005 0.00000 -0.04926 -0.04925 1.28108 D9 -2.94459 0.00009 0.00000 -0.04678 -0.04687 -2.99146 D10 1.31250 -0.00013 0.00000 -0.04781 -0.04783 1.26467 D11 -2.82482 -0.00048 0.00000 -0.05009 -0.05001 -2.87483 D12 -0.81656 -0.00034 0.00000 -0.04762 -0.04763 -0.86418 D13 -2.96605 0.00009 0.00000 -0.04903 -0.04908 -3.01513 D14 -0.82018 -0.00026 0.00000 -0.05131 -0.05125 -0.87144 D15 1.18808 -0.00012 0.00000 -0.04884 -0.04887 1.13921 D16 1.75953 0.00071 0.00000 -0.00508 -0.00531 1.75421 D17 -1.77099 0.00001 0.00000 -0.00859 -0.00870 -1.77969 D18 -0.01157 -0.00006 0.00000 0.00719 0.00721 -0.00436 D19 -3.00065 0.00003 0.00000 0.02539 0.02547 -2.97518 D20 2.98411 -0.00016 0.00000 -0.01444 -0.01453 2.96958 D21 -0.00497 -0.00007 0.00000 0.00376 0.00373 -0.00124 D22 -1.03404 -0.00112 0.00000 -0.00629 -0.00613 -1.04017 D23 0.60882 0.00016 0.00000 0.01015 0.01018 0.61900 D24 -2.94212 -0.00065 0.00000 -0.00084 -0.00076 -2.94289 D25 1.95341 -0.00124 0.00000 -0.02489 -0.02480 1.92860 D26 -2.68692 0.00004 0.00000 -0.00845 -0.00849 -2.69541 D27 0.04532 -0.00077 0.00000 -0.01944 -0.01944 0.02588 D28 0.96536 -0.00030 0.00000 -0.03792 -0.03800 0.92736 D29 -1.18323 -0.00001 0.00000 -0.03769 -0.03778 -1.22101 D30 3.09240 -0.00019 0.00000 -0.04023 -0.04030 3.05210 D31 -1.16071 0.00007 0.00000 -0.03852 -0.03859 -1.19930 D32 2.97388 0.00037 0.00000 -0.03829 -0.03836 2.93552 D33 0.96633 0.00019 0.00000 -0.04083 -0.04088 0.92545 D34 3.11357 -0.00018 0.00000 -0.03852 -0.03853 3.07503 D35 0.96498 0.00011 0.00000 -0.03829 -0.03831 0.92667 D36 -1.04257 -0.00006 0.00000 -0.04083 -0.04083 -1.08341 D37 -0.08798 0.00028 0.00000 0.05067 0.05060 -0.03738 D38 -1.87546 0.00017 0.00000 0.04242 0.04224 -1.83322 D39 1.72053 -0.00006 0.00000 0.03299 0.03269 1.75322 D40 -0.05384 0.00015 0.00000 0.03224 0.03218 -0.02166 D41 -2.32195 0.00031 0.00000 0.03605 0.03621 -2.28574 D42 1.27403 0.00008 0.00000 0.02662 0.02666 1.30069 D43 1.72860 0.00020 0.00000 0.05219 0.05228 1.78088 D44 2.20923 -0.00006 0.00000 0.04013 0.03989 2.24912 D45 -0.05888 0.00010 0.00000 0.04394 0.04392 -0.01496 D46 -2.74608 -0.00013 0.00000 0.03451 0.03436 -2.71171 D47 -1.87078 0.00055 0.00000 0.05653 0.05673 -1.81405 D48 -1.39015 0.00029 0.00000 0.04448 0.04434 -1.34581 D49 2.62493 0.00045 0.00000 0.04828 0.04837 2.67329 D50 -0.06227 0.00022 0.00000 0.03885 0.03881 -0.02346 D51 -1.96339 0.00047 0.00000 -0.03975 -0.03964 -2.00303 D52 0.35437 -0.00039 0.00000 -0.05404 -0.05426 0.30012 D53 2.27177 -0.00023 0.00000 -0.05206 -0.05198 2.21978 Item Value Threshold Converged? Maximum Force 0.011998 0.000450 NO RMS Force 0.001498 0.000300 NO Maximum Displacement 0.096163 0.001800 NO RMS Displacement 0.023700 0.001200 NO Predicted change in Energy=-3.628798D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.529772 1.068584 -0.427608 2 6 0 -1.547078 0.169232 -0.681103 3 6 0 -2.071063 -0.640861 0.328703 4 6 0 -1.589490 -0.579490 1.622612 5 6 0 0.431068 -1.088335 1.272714 6 6 0 0.958138 -0.260871 0.298299 7 1 0 -1.257604 0.371038 2.068359 8 1 0 -1.883656 -1.350344 2.349049 9 1 0 -2.764970 -1.448435 0.044450 10 1 0 -1.847646 -0.032362 -1.722095 11 1 0 -0.462575 1.611565 0.527465 12 1 0 -0.006348 1.549863 -1.265793 13 1 0 1.125337 -0.636817 -0.721063 14 1 0 0.161560 -2.126406 1.031511 15 1 0 0.662498 -0.899071 2.332036 16 1 0 1.586690 0.593421 0.591582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381306 0.000000 3 C 2.422765 1.396610 0.000000 4 C 2.835939 2.422702 1.381984 0.000000 5 C 2.909744 3.051546 2.711467 2.112819 0.000000 6 C 2.123268 2.724027 3.053093 2.888897 1.382745 7 H 2.691870 2.772014 2.170727 1.101064 2.369479 8 H 3.923524 3.406496 2.149485 1.099300 2.566144 9 H 3.399167 2.150938 1.102036 2.151143 3.442814 10 H 2.150482 1.102110 2.150804 3.398979 3.908516 11 H 1.100686 2.171891 2.774917 2.696295 2.939975 12 H 1.099162 2.149850 3.406573 3.922163 3.687200 13 H 2.394555 2.791615 3.364372 3.586974 2.158941 14 H 3.579795 3.335032 2.772254 2.410088 1.099275 15 H 3.592883 3.886194 3.398878 2.382617 1.100701 16 H 2.396652 3.408836 3.869330 3.539330 2.151210 6 7 8 9 10 6 C 0.000000 7 H 2.905500 0.000000 8 H 3.669921 1.853074 0.000000 9 H 3.916156 3.111084 2.469315 0.000000 10 H 3.465059 3.857256 4.279321 2.442831 0.000000 11 H 2.361558 2.131978 3.756401 3.859784 3.111502 12 H 2.579802 3.751245 5.000257 4.279781 2.470228 13 H 1.099268 3.804609 4.357609 4.047126 3.194693 14 H 2.156932 3.053900 2.553642 3.162043 4.000535 15 H 2.151926 2.317217 2.585892 4.157209 4.846441 16 H 1.100412 3.212527 4.348588 4.837920 4.188003 11 12 13 14 15 11 H 0.000000 12 H 1.851412 0.000000 13 H 3.022500 2.521708 0.000000 14 H 3.823092 4.338289 2.493844 0.000000 15 H 3.290222 4.403295 3.099098 1.857055 0.000000 16 H 2.289151 2.627241 1.857247 3.101933 2.472012 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 0.444632 -1.407412 0.497847 2 6 0 1.288584 -0.644853 -0.285897 3 6 0 1.228414 0.750427 -0.276237 4 6 0 0.318075 1.425653 0.514478 5 6 0 -1.480647 0.636874 -0.264258 6 6 0 -1.433204 -0.744827 -0.239026 7 1 0 0.033260 1.052567 1.510485 8 1 0 0.163457 2.503787 0.365543 9 1 0 1.808414 1.304413 -1.032003 10 1 0 1.912858 -1.136120 -1.049824 11 1 0 0.130034 -1.077186 1.499589 12 1 0 0.377478 -2.491769 0.331063 13 1 0 -1.274766 -1.313837 -1.166127 14 1 0 -1.346034 1.178580 -1.211274 15 1 0 -2.051496 1.176786 0.506565 16 1 0 -1.948329 -1.292392 0.564544 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3774508 3.8514046 2.4436210 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1323768632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999740 -0.000370 -0.002623 -0.022647 Ang= -2.61 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111738820305 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 1.0052 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 0.001486222 0.000222931 0.000469836 2 6 -0.000919796 -0.000123367 0.000213761 3 6 -0.000434599 0.000492062 -0.000686595 4 6 0.000801955 -0.000605958 0.000742677 5 6 -0.000828820 0.000303190 0.000789750 6 6 0.000165837 0.000868889 -0.000980874 7 1 0.000113690 -0.000088524 -0.000661839 8 1 -0.000094502 0.000286954 0.000322704 9 1 0.000324635 -0.000232024 -0.000052576 10 1 0.000354215 -0.000316348 -0.000024598 11 1 -0.000718388 -0.000433885 0.000191083 12 1 -0.000017456 0.000276784 0.000092445 13 1 -0.000231065 -0.000490793 0.000066727 14 1 -0.000148176 -0.000021462 -0.000351976 15 1 -0.000111021 -0.000132793 0.000095374 16 1 0.000257269 -0.000005655 -0.000225898 ------------------------------------------------------------------- Cartesian Forces: Max 0.001486222 RMS 0.000488784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000591168 RMS 0.000179158 Search for a saddle point. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 22 23 24 25 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 --- -0.03051 0.00163 0.01559 0.01683 0.02213 Eigenvalues --- 0.02348 0.03838 0.04733 0.04927 0.05295 Eigenvalues --- 0.05695 0.05856 0.06223 0.07243 0.07448 Eigenvalues --- 0.07663 0.07924 0.08571 0.08876 0.09462 Eigenvalues --- 0.10312 0.10891 0.11805 0.15207 0.15744 Eigenvalues --- 0.15958 0.16768 0.18669 0.36995 0.37001 Eigenvalues --- 0.37004 0.37085 0.37188 0.37230 0.37231 Eigenvalues --- 0.37516 0.40920 0.49444 0.49911 0.57456 Eigenvalues --- 0.59298 0.658871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D26 D4 D23 1 0.41065 0.38849 -0.28540 0.26604 -0.24447 D3 A37 A16 A39 D49 1 0.20354 0.18122 -0.16893 0.16812 0.16434 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01995 -0.07397 -0.00034 -0.03051 2 R2 -0.13055 0.38849 -0.00031 0.00163 3 R3 0.01500 0.01375 0.00015 0.01559 4 R4 0.00098 -0.00275 -0.00001 0.01683 5 R5 -0.03635 0.06028 0.00011 0.02213 6 R6 0.00107 0.00197 -0.00031 0.02348 7 R7 -0.00706 -0.07937 -0.00026 0.03838 8 R8 0.00107 0.00180 -0.00036 0.04733 9 R9 -0.16927 0.41065 -0.00039 0.04927 10 R10 0.01965 0.01373 0.00010 0.05295 11 R11 0.00098 -0.00619 -0.00025 0.05695 12 R12 0.03453 -0.07467 0.00027 0.05856 13 R13 0.22902 0.05646 -0.00011 0.06223 14 R14 0.00018 -0.00359 0.00023 0.07243 15 R15 0.00023 -0.00692 -0.00002 0.07448 16 R16 0.24702 0.04357 0.00050 0.07663 17 R17 0.00018 -0.00111 0.00003 0.07924 18 R18 0.00022 -0.00648 0.00014 0.08571 19 A1 -0.06972 0.00623 0.00044 0.08876 20 A2 0.09051 0.01800 -0.00055 0.09462 21 A3 -0.06190 0.03993 -0.00013 0.10312 22 A4 0.19043 -0.16382 0.00019 0.10891 23 A5 0.00532 0.01412 0.00001 0.11805 24 A6 -0.07156 -0.00447 -0.00020 0.15207 25 A7 0.04118 -0.00221 -0.00030 0.15744 26 A8 -0.02024 0.01258 0.00001 0.15958 27 A9 -0.01978 -0.01913 0.00073 0.16768 28 A10 0.01294 0.00788 -0.00026 0.18669 29 A11 -0.00619 -0.02354 0.00002 0.36995 30 A12 -0.00673 0.00998 -0.00003 0.37001 31 A13 -0.04292 0.00114 -0.00007 0.37004 32 A14 0.07737 0.01273 0.00000 0.37085 33 A15 -0.05242 0.03529 -0.00003 0.37188 34 A16 0.19945 -0.16893 0.00000 0.37230 35 A17 -0.04624 -0.00148 0.00000 0.37231 36 A18 -0.06428 0.01760 0.00006 0.37516 37 A19 0.00968 -0.04642 0.00043 0.40920 38 A20 0.06762 -0.06074 0.00079 0.49444 39 A21 0.04037 -0.04069 0.00012 0.49911 40 A22 0.06273 -0.05696 -0.00011 0.57456 41 A23 -0.00757 0.02162 -0.00024 0.59298 42 A24 -0.03509 0.03034 0.00042 0.65887 43 A25 0.03292 -0.05834 0.000001000.00000 44 A26 -0.00052 -0.01683 0.000001000.00000 45 A27 -0.00784 0.01257 0.000001000.00000 46 A28 0.03251 -0.00887 0.000001000.00000 47 A29 0.05835 -0.08749 0.000001000.00000 48 A30 0.03345 -0.04895 0.000001000.00000 49 A31 0.09977 -0.00833 0.000001000.00000 50 A32 -0.01728 0.01286 0.000001000.00000 51 A33 -0.02896 0.03993 0.000001000.00000 52 A34 0.01445 -0.08632 0.000001000.00000 53 A35 -0.01277 -0.03353 0.000001000.00000 54 A36 -0.00650 0.00809 0.000001000.00000 55 A37 -0.27880 0.18122 0.000001000.00000 56 A38 0.14118 -0.16413 0.000001000.00000 57 A39 -0.16815 0.16812 0.000001000.00000 58 D1 -0.00619 0.01557 0.000001000.00000 59 D2 -0.01225 0.07808 0.000001000.00000 60 D3 -0.20953 0.20354 0.000001000.00000 61 D4 -0.21559 0.26604 0.000001000.00000 62 D5 -0.07021 0.05232 0.000001000.00000 63 D6 -0.07627 0.11483 0.000001000.00000 64 D7 0.02280 0.00640 0.000001000.00000 65 D8 0.03778 -0.02061 0.000001000.00000 66 D9 0.03195 -0.01351 0.000001000.00000 67 D10 0.14522 -0.00523 0.000001000.00000 68 D11 0.16020 -0.03225 0.000001000.00000 69 D12 0.15436 -0.02515 0.000001000.00000 70 D13 0.11274 -0.04369 0.000001000.00000 71 D14 0.12772 -0.07070 0.000001000.00000 72 D15 0.12189 -0.06360 0.000001000.00000 73 D16 0.04392 -0.09312 0.000001000.00000 74 D17 -0.08912 0.06042 0.000001000.00000 75 D18 -0.00474 0.01527 0.000001000.00000 76 D19 -0.00409 0.05254 0.000001000.00000 77 D20 0.00111 -0.04352 0.000001000.00000 78 D21 0.00176 -0.00626 0.000001000.00000 79 D22 -0.01202 -0.04633 0.000001000.00000 80 D23 0.21650 -0.24447 0.000001000.00000 81 D24 0.09197 -0.05855 0.000001000.00000 82 D25 -0.01259 -0.08726 0.000001000.00000 83 D26 0.21592 -0.28540 0.000001000.00000 84 D27 0.09139 -0.09947 0.000001000.00000 85 D28 0.00503 0.02251 0.000001000.00000 86 D29 -0.01947 0.03840 0.000001000.00000 87 D30 -0.01389 0.02800 0.000001000.00000 88 D31 -0.10815 0.04184 0.000001000.00000 89 D32 -0.13265 0.05773 0.000001000.00000 90 D33 -0.12707 0.04733 0.000001000.00000 91 D34 -0.08162 0.06028 0.000001000.00000 92 D35 -0.10611 0.07617 0.000001000.00000 93 D36 -0.10054 0.06577 0.000001000.00000 94 D37 -0.00574 -0.01281 0.000001000.00000 95 D38 -0.09328 0.09773 0.000001000.00000 96 D39 0.04325 -0.06000 0.000001000.00000 97 D40 -0.00067 -0.00269 0.000001000.00000 98 D41 -0.09908 0.11358 0.000001000.00000 99 D42 0.03745 -0.04416 0.000001000.00000 100 D43 0.08278 -0.11078 0.000001000.00000 101 D44 0.09365 -0.11650 0.000001000.00000 102 D45 -0.00476 -0.00024 0.000001000.00000 103 D46 0.13178 -0.15797 0.000001000.00000 104 D47 -0.04551 0.05379 0.000001000.00000 105 D48 -0.03464 0.04807 0.000001000.00000 106 D49 -0.13305 0.16434 0.000001000.00000 107 D50 0.00348 0.00661 0.000001000.00000 108 D51 0.11214 0.00032 0.000001000.00000 109 D52 0.18361 -0.04998 0.000001000.00000 110 D53 0.16869 -0.04243 0.000001000.00000 RFO step: Lambda0=3.883151044D-06 Lambda=-8.80487928D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01553760 RMS(Int)= 0.00016606 Iteration 2 RMS(Cart)= 0.00018485 RMS(Int)= 0.00006811 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61029 0.00055 0.00000 0.00045 0.00049 2.61078 R2 4.01240 -0.00051 0.00000 0.00145 0.00139 4.01378 R3 2.07999 -0.00017 0.00000 0.00050 0.00061 2.08061 R4 2.07711 0.00004 0.00000 -0.00013 -0.00013 2.07699 R5 2.63921 -0.00034 0.00000 0.00184 0.00189 2.64110 R6 2.08269 -0.00002 0.00000 -0.00009 -0.00009 2.08260 R7 2.61157 0.00048 0.00000 0.00054 0.00054 2.61211 R8 2.08255 -0.00002 0.00000 -0.00002 -0.00002 2.08253 R9 3.99265 -0.00046 0.00000 0.00075 0.00078 3.99343 R10 2.08071 -0.00014 0.00000 0.00076 0.00074 2.08145 R11 2.07738 0.00004 0.00000 0.00001 0.00001 2.07738 R12 2.61301 0.00059 0.00000 0.00014 0.00010 2.61311 R13 4.47767 -0.00024 0.00000 0.00748 0.00747 4.48513 R14 2.07733 0.00013 0.00000 0.00023 0.00023 2.07756 R15 2.08002 0.00005 0.00000 -0.00009 -0.00009 2.07993 R16 4.46270 -0.00001 0.00000 0.01521 0.01517 4.47787 R17 2.07732 0.00007 0.00000 0.00023 0.00023 2.07754 R18 2.07948 0.00008 0.00000 -0.00024 -0.00024 2.07923 A1 1.74281 -0.00012 0.00000 -0.00897 -0.00908 1.73373 A2 2.12397 -0.00015 0.00000 -0.00196 -0.00190 2.12207 A3 2.08962 0.00006 0.00000 0.00268 0.00269 2.09230 A4 1.54024 0.00028 0.00000 0.00733 0.00733 1.54756 A5 1.77334 -0.00006 0.00000 0.00165 0.00172 1.77506 A6 2.00051 0.00005 0.00000 -0.00058 -0.00063 1.99988 A7 2.11915 0.00008 0.00000 -0.00231 -0.00235 2.11680 A8 2.08666 -0.00009 0.00000 0.00128 0.00129 2.08796 A9 2.06522 -0.00001 0.00000 0.00046 0.00047 2.06569 A10 2.11819 -0.00004 0.00000 -0.00207 -0.00214 2.11605 A11 2.06553 0.00005 0.00000 0.00058 0.00061 2.06614 A12 2.08685 -0.00003 0.00000 0.00133 0.00136 2.08822 A13 1.73909 -0.00022 0.00000 0.00087 0.00082 1.73991 A14 2.12046 -0.00017 0.00000 -0.00238 -0.00242 2.11805 A15 2.08784 0.00014 0.00000 0.00246 0.00250 2.09034 A16 1.55749 0.00012 0.00000 0.00349 0.00347 1.56096 A17 1.76855 0.00013 0.00000 -0.00137 -0.00132 1.76723 A18 2.00258 0.00001 0.00000 -0.00141 -0.00142 2.00116 A19 1.91464 0.00024 0.00000 0.00158 0.00138 1.91603 A20 1.60010 -0.00011 0.00000 -0.00243 -0.00230 1.59781 A21 1.57108 -0.00013 0.00000 0.00027 0.00028 1.57136 A22 1.71097 0.00013 0.00000 0.01101 0.01087 1.72184 A23 2.09894 -0.00007 0.00000 -0.00203 -0.00204 2.09690 A24 2.08882 0.00001 0.00000 0.00128 0.00133 2.09014 A25 2.07210 -0.00009 0.00000 -0.00519 -0.00515 2.06694 A26 1.28781 -0.00003 0.00000 -0.00738 -0.00730 1.28051 A27 2.00986 0.00006 0.00000 0.00106 0.00105 2.01091 A28 1.92677 -0.00023 0.00000 -0.00287 -0.00313 1.92363 A29 1.57449 0.00020 0.00000 0.00746 0.00766 1.58215 A30 1.57610 0.00007 0.00000 -0.00824 -0.00821 1.56788 A31 1.74851 -0.00029 0.00000 -0.01769 -0.01778 1.73072 A32 2.10225 -0.00007 0.00000 -0.00333 -0.00332 2.09894 A33 2.08804 0.00001 0.00000 0.00390 0.00393 2.09197 A34 2.04053 0.00020 0.00000 0.01119 0.01104 2.05158 A35 1.26843 0.00017 0.00000 0.00711 0.00730 1.27573 A36 2.01061 0.00005 0.00000 0.00108 0.00106 2.01167 A37 2.71972 0.00017 0.00000 0.00168 0.00162 2.72134 A38 5.18782 0.00022 0.00000 0.00364 0.00365 5.19147 A39 1.11674 -0.00024 0.00000 -0.00579 -0.00580 1.11094 D1 1.02466 0.00021 0.00000 0.00970 0.00961 1.03427 D2 -1.94726 0.00036 0.00000 0.01363 0.01359 -1.93367 D3 -0.61702 -0.00002 0.00000 0.00703 0.00699 -0.61003 D4 2.69425 0.00014 0.00000 0.01095 0.01097 2.70522 D5 2.93634 0.00007 0.00000 0.00675 0.00666 2.94300 D6 -0.03558 0.00023 0.00000 0.01068 0.01064 -0.02494 D7 -0.86261 -0.00012 0.00000 -0.03603 -0.03603 -0.89864 D8 1.28108 -0.00016 0.00000 -0.03706 -0.03702 1.24406 D9 -2.99146 -0.00011 0.00000 -0.03597 -0.03600 -3.02746 D10 1.26467 -0.00023 0.00000 -0.03731 -0.03729 1.22738 D11 -2.87483 -0.00027 0.00000 -0.03834 -0.03828 -2.91311 D12 -0.86418 -0.00022 0.00000 -0.03725 -0.03726 -0.90144 D13 -3.01513 -0.00012 0.00000 -0.03625 -0.03625 -3.05137 D14 -0.87144 -0.00016 0.00000 -0.03728 -0.03724 -0.90868 D15 1.13921 -0.00011 0.00000 -0.03619 -0.03622 1.10299 D16 1.75421 0.00002 0.00000 -0.00617 -0.00630 1.74791 D17 -1.77969 -0.00006 0.00000 -0.00517 -0.00524 -1.78492 D18 -0.00436 0.00002 0.00000 0.00402 0.00403 -0.00033 D19 -2.97518 0.00016 0.00000 0.00493 0.00497 -2.97021 D20 2.96958 -0.00014 0.00000 0.00022 0.00018 2.96976 D21 -0.00124 0.00000 0.00000 0.00113 0.00112 -0.00012 D22 -1.04017 -0.00003 0.00000 -0.00292 -0.00284 -1.04301 D23 0.61900 -0.00006 0.00000 0.00126 0.00128 0.62028 D24 -2.94289 -0.00010 0.00000 -0.00276 -0.00272 -2.94561 D25 1.92860 -0.00016 0.00000 -0.00391 -0.00387 1.92473 D26 -2.69541 -0.00019 0.00000 0.00026 0.00025 -2.69516 D27 0.02588 -0.00023 0.00000 -0.00375 -0.00375 0.02213 D28 0.92736 0.00004 0.00000 -0.02422 -0.02428 0.90308 D29 -1.22101 0.00011 0.00000 -0.02133 -0.02138 -1.24239 D30 3.05210 0.00005 0.00000 -0.02237 -0.02241 3.02969 D31 -1.19930 0.00021 0.00000 -0.02254 -0.02256 -1.22186 D32 2.93552 0.00027 0.00000 -0.01965 -0.01967 2.91585 D33 0.92545 0.00022 0.00000 -0.02069 -0.02070 0.90475 D34 3.07503 0.00016 0.00000 -0.02174 -0.02175 3.05328 D35 0.92667 0.00023 0.00000 -0.01885 -0.01886 0.90781 D36 -1.08341 0.00017 0.00000 -0.01988 -0.01989 -1.10329 D37 -0.03738 0.00007 0.00000 0.03551 0.03554 -0.00183 D38 -1.83322 0.00000 0.00000 0.02973 0.02969 -1.80353 D39 1.75322 0.00001 0.00000 0.02522 0.02511 1.77833 D40 -0.02166 0.00000 0.00000 0.02204 0.02199 0.00032 D41 -2.28574 0.00004 0.00000 0.02532 0.02537 -2.26037 D42 1.30069 0.00005 0.00000 0.02081 0.02080 1.32149 D43 1.78088 0.00005 0.00000 0.03248 0.03254 1.81341 D44 2.24912 -0.00005 0.00000 0.02342 0.02329 2.27241 D45 -0.01496 -0.00001 0.00000 0.02670 0.02668 0.01172 D46 -2.71171 0.00000 0.00000 0.02218 0.02210 -2.68961 D47 -1.81405 0.00006 0.00000 0.03352 0.03364 -1.78042 D48 -1.34581 -0.00004 0.00000 0.02446 0.02439 -1.32142 D49 2.67329 0.00000 0.00000 0.02774 0.02778 2.70107 D50 -0.02346 0.00001 0.00000 0.02322 0.02320 -0.00026 D51 -2.00303 -0.00009 0.00000 -0.03014 -0.03008 -2.03311 D52 0.30012 -0.00028 0.00000 -0.04167 -0.04181 0.25830 D53 2.21978 -0.00018 0.00000 -0.03906 -0.03898 2.18081 Item Value Threshold Converged? Maximum Force 0.000591 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.067721 0.001800 NO RMS Displacement 0.015568 0.001200 NO Predicted change in Energy=-4.322513D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.529570 1.075127 -0.416183 2 6 0 -1.542794 0.174117 -0.681288 3 6 0 -2.067570 -0.644059 0.322958 4 6 0 -1.591915 -0.582521 1.619353 5 6 0 0.433152 -1.081714 1.279280 6 6 0 0.954372 -0.272148 0.286775 7 1 0 -1.270351 0.371014 2.067208 8 1 0 -1.884243 -1.354631 2.345202 9 1 0 -2.753742 -1.455843 0.032039 10 1 0 -1.835795 -0.024815 -1.724899 11 1 0 -0.467080 1.605883 0.546426 12 1 0 -0.006043 1.570191 -1.246145 13 1 0 1.097549 -0.664705 -0.730110 14 1 0 0.169622 -2.125935 1.058316 15 1 0 0.663339 -0.869384 2.334441 16 1 0 1.596159 0.580134 0.555746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381565 0.000000 3 C 2.422266 1.397609 0.000000 4 C 2.831921 2.422367 1.382271 0.000000 5 C 2.907471 3.053736 2.712878 2.113231 0.000000 6 C 2.124002 2.715168 3.044956 2.890618 1.382798 7 H 2.685472 2.768975 2.169870 1.101456 2.373430 8 H 3.919708 3.407830 2.151277 1.099303 2.565345 9 H 3.399066 2.152208 1.102025 2.152231 3.442656 10 H 2.151472 1.102065 2.151953 3.399196 3.910275 11 H 1.101010 2.171266 2.770152 2.684313 2.927570 12 H 1.099093 2.151672 3.408061 3.919214 3.688260 13 H 2.402724 2.770815 3.335769 3.572107 2.157074 14 H 3.593023 3.353928 2.782398 2.408300 1.099396 15 H 3.573526 3.879503 3.399220 2.383236 1.100652 16 H 2.389224 3.398255 3.869852 3.556241 2.153561 6 7 8 9 10 6 C 0.000000 7 H 2.921128 0.000000 8 H 3.669690 1.852565 0.000000 9 H 3.900786 3.111232 2.473256 0.000000 10 H 3.448629 3.854411 4.282112 2.444852 0.000000 11 H 2.369587 2.117291 3.742805 3.855850 3.113113 12 H 2.581948 3.743635 4.997999 4.282579 2.474114 13 H 1.099389 3.808497 4.338736 4.004899 3.162843 14 H 2.155837 3.053873 2.543492 3.169910 4.022772 15 H 2.152748 2.312825 2.593406 4.161902 4.841199 16 H 1.100283 3.247327 4.365624 4.831264 4.164807 11 12 13 14 15 11 H 0.000000 12 H 1.851253 0.000000 13 H 3.038614 2.545382 0.000000 14 H 3.820194 4.359214 2.488917 0.000000 15 H 3.256039 4.384084 3.101920 1.857733 0.000000 16 H 2.304171 2.606545 1.857865 3.100064 2.476896 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 0.458975 -1.398079 0.507836 2 6 0 1.292854 -0.633912 -0.285523 3 6 0 1.217711 0.761675 -0.284095 4 6 0 0.305609 1.429684 0.511208 5 6 0 -1.491277 0.620184 -0.251454 6 6 0 -1.419148 -0.760732 -0.252314 7 1 0 0.036264 1.056494 1.511901 8 1 0 0.136493 2.505622 0.362129 9 1 0 1.784437 1.317563 -1.048470 10 1 0 1.915961 -1.123747 -1.051255 11 1 0 0.141488 -1.058172 1.505778 12 1 0 0.403621 -2.485229 0.356024 13 1 0 -1.238605 -1.305487 -1.190025 14 1 0 -1.379239 1.179454 -1.191314 15 1 0 -2.059451 1.137029 0.536889 16 1 0 -1.929306 -1.336444 0.534398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3751966 3.8545424 2.4492202 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1541127278 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000095 -0.000719 -0.005577 Ang= 0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111690806870 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 1.0052 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 0.000855106 0.000011615 0.000272322 2 6 -0.000813004 -0.000393208 0.000732978 3 6 0.000000215 0.000803242 -0.000767298 4 6 0.000240537 -0.000396273 0.000489807 5 6 -0.000573079 0.000529915 0.000601494 6 6 0.000037642 0.000928801 -0.000678104 7 1 0.000282870 -0.000384132 -0.000666495 8 1 -0.000125303 0.000207034 0.000125119 9 1 0.000354633 -0.000105896 -0.000003598 10 1 0.000257467 -0.000159701 0.000068783 11 1 -0.000430664 -0.000551680 -0.000026056 12 1 -0.000035912 0.000038857 0.000030098 13 1 -0.000001555 -0.000299608 0.000100342 14 1 -0.000408512 0.000072064 -0.000222940 15 1 0.000179345 -0.000257091 0.000014306 16 1 0.000180214 -0.000043937 -0.000070757 ------------------------------------------------------------------- Cartesian Forces: Max 0.000928801 RMS 0.000410164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000920787 RMS 0.000158543 Search for a saddle point. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 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 --- -0.02975 0.00161 0.01565 0.01685 0.02184 Eigenvalues --- 0.02272 0.03782 0.04637 0.04891 0.05299 Eigenvalues --- 0.05675 0.05834 0.06217 0.07162 0.07456 Eigenvalues --- 0.07554 0.07910 0.08558 0.08824 0.09394 Eigenvalues --- 0.10303 0.10862 0.11798 0.15206 0.15704 Eigenvalues --- 0.15953 0.16612 0.18631 0.36994 0.37000 Eigenvalues --- 0.37003 0.37085 0.37187 0.37230 0.37231 Eigenvalues --- 0.37516 0.40866 0.49276 0.49943 0.57377 Eigenvalues --- 0.59411 0.658471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D26 D4 D23 1 0.40774 0.38444 -0.29001 0.26707 -0.24740 D3 A37 A16 A39 A4 1 0.20423 0.18482 -0.17220 0.16956 -0.16665 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01929 -0.07306 -0.00018 -0.02975 2 R2 -0.12824 0.38444 -0.00009 0.00161 3 R3 0.01400 0.01302 -0.00020 0.01565 4 R4 0.00108 -0.00282 -0.00003 0.01685 5 R5 -0.03683 0.05753 0.00008 0.02184 6 R6 0.00119 0.00183 -0.00013 0.02272 7 R7 -0.00649 -0.07936 -0.00038 0.03782 8 R8 0.00119 0.00160 -0.00040 0.04637 9 R9 -0.16924 0.40774 -0.00019 0.04891 10 R10 0.02124 0.01246 0.00003 0.05299 11 R11 0.00109 -0.00630 -0.00013 0.05675 12 R12 0.03479 -0.07373 0.00014 0.05834 13 R13 0.23187 0.04774 -0.00010 0.06217 14 R14 0.00028 -0.00317 0.00025 0.07162 15 R15 0.00033 -0.00693 -0.00009 0.07456 16 R16 0.25115 0.03551 0.00035 0.07554 17 R17 0.00028 -0.00091 -0.00013 0.07910 18 R18 0.00031 -0.00632 0.00015 0.08558 19 A1 -0.07086 0.00778 0.00021 0.08824 20 A2 0.09151 0.01736 -0.00028 0.09394 21 A3 -0.06183 0.03922 -0.00006 0.10303 22 A4 0.19228 -0.16665 0.00023 0.10862 23 A5 0.00483 0.01332 0.00018 0.11798 24 A6 -0.07253 -0.00235 -0.00017 0.15206 25 A7 0.04016 -0.00057 -0.00028 0.15704 26 A8 -0.01973 0.01124 0.00006 0.15953 27 A9 -0.01924 -0.01968 0.00065 0.16612 28 A10 0.01309 0.00816 -0.00018 0.18631 29 A11 -0.00632 -0.02335 -0.00001 0.36994 30 A12 -0.00681 0.00921 0.00002 0.37000 31 A13 -0.04434 0.00010 -0.00006 0.37003 32 A14 0.07827 0.01214 -0.00002 0.37085 33 A15 -0.05304 0.03588 -0.00001 0.37187 34 A16 0.20080 -0.17220 0.00002 0.37230 35 A17 -0.04639 0.00003 0.00001 0.37231 36 A18 -0.06465 0.01920 -0.00004 0.37516 37 A19 0.00962 -0.04469 0.00037 0.40866 38 A20 0.06778 -0.06264 0.00090 0.49276 39 A21 0.04038 -0.03950 0.00025 0.49943 40 A22 0.06251 -0.05761 -0.00013 0.57377 41 A23 -0.00717 0.02150 -0.00021 0.59411 42 A24 -0.03564 0.02998 -0.00043 0.65847 43 A25 0.03165 -0.05810 0.000001000.00000 44 A26 0.00083 -0.01499 0.000001000.00000 45 A27 -0.00760 0.01244 0.000001000.00000 46 A28 0.03167 -0.00896 0.000001000.00000 47 A29 0.05898 -0.08888 0.000001000.00000 48 A30 0.03311 -0.04553 0.000001000.00000 49 A31 0.09872 -0.00681 0.000001000.00000 50 A32 -0.01711 0.01305 0.000001000.00000 51 A33 -0.02831 0.03849 0.000001000.00000 52 A34 0.01689 -0.08777 0.000001000.00000 53 A35 -0.01424 -0.03267 0.000001000.00000 54 A36 -0.00660 0.00801 0.000001000.00000 55 A37 -0.28030 0.18482 0.000001000.00000 56 A38 0.14207 -0.16581 0.000001000.00000 57 A39 -0.16874 0.16956 0.000001000.00000 58 D1 -0.00418 0.01402 0.000001000.00000 59 D2 -0.01022 0.07686 0.000001000.00000 60 D3 -0.20817 0.20423 0.000001000.00000 61 D4 -0.21421 0.26707 0.000001000.00000 62 D5 -0.06883 0.05012 0.000001000.00000 63 D6 -0.07487 0.11297 0.000001000.00000 64 D7 0.02176 0.01143 0.000001000.00000 65 D8 0.03722 -0.01610 0.000001000.00000 66 D9 0.03112 -0.00878 0.000001000.00000 67 D10 0.14389 -0.00019 0.000001000.00000 68 D11 0.15935 -0.02772 0.000001000.00000 69 D12 0.15324 -0.02040 0.000001000.00000 70 D13 0.11180 -0.03790 0.000001000.00000 71 D14 0.12727 -0.06543 0.000001000.00000 72 D15 0.12116 -0.05811 0.000001000.00000 73 D16 0.04381 -0.09275 0.000001000.00000 74 D17 -0.08889 0.06268 0.000001000.00000 75 D18 -0.00489 0.01425 0.000001000.00000 76 D19 -0.00386 0.05324 0.000001000.00000 77 D20 0.00093 -0.04485 0.000001000.00000 78 D21 0.00196 -0.00587 0.000001000.00000 79 D22 -0.01391 -0.04480 0.000001000.00000 80 D23 0.21566 -0.24740 0.000001000.00000 81 D24 0.09179 -0.05845 0.000001000.00000 82 D25 -0.01486 -0.08741 0.000001000.00000 83 D26 0.21470 -0.29001 0.000001000.00000 84 D27 0.09083 -0.10106 0.000001000.00000 85 D28 0.00719 0.02461 0.000001000.00000 86 D29 -0.01774 0.04084 0.000001000.00000 87 D30 -0.01226 0.03042 0.000001000.00000 88 D31 -0.10748 0.04576 0.000001000.00000 89 D32 -0.13241 0.06199 0.000001000.00000 90 D33 -0.12693 0.05157 0.000001000.00000 91 D34 -0.08072 0.06315 0.000001000.00000 92 D35 -0.10565 0.07938 0.000001000.00000 93 D36 -0.10016 0.06896 0.000001000.00000 94 D37 -0.00498 -0.01955 0.000001000.00000 95 D38 -0.09263 0.09251 0.000001000.00000 96 D39 0.04356 -0.06353 0.000001000.00000 97 D40 0.00166 -0.00725 0.000001000.00000 98 D41 -0.09710 0.10812 0.000001000.00000 99 D42 0.03909 -0.04791 0.000001000.00000 100 D43 0.08376 -0.11852 0.000001000.00000 101 D44 0.09487 -0.12184 0.000001000.00000 102 D45 -0.00389 -0.00647 0.000001000.00000 103 D46 0.13230 -0.16250 0.000001000.00000 104 D47 -0.04445 0.04473 0.000001000.00000 105 D48 -0.03334 0.04142 0.000001000.00000 106 D49 -0.13210 0.15679 0.000001000.00000 107 D50 0.00409 0.00075 0.000001000.00000 108 D51 0.11180 0.00428 0.000001000.00000 109 D52 0.18320 -0.04332 0.000001000.00000 110 D53 0.16714 -0.03711 0.000001000.00000 RFO step: Lambda0=1.084162942D-06 Lambda=-2.80845307D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00458850 RMS(Int)= 0.00001713 Iteration 2 RMS(Cart)= 0.00001734 RMS(Int)= 0.00000733 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61078 0.00017 0.00000 -0.00034 -0.00033 2.61045 R2 4.01378 -0.00043 0.00000 -0.00265 -0.00265 4.01113 R3 2.08061 -0.00023 0.00000 -0.00048 -0.00047 2.08014 R4 2.07699 -0.00002 0.00000 -0.00040 -0.00040 2.07658 R5 2.64110 -0.00092 0.00000 -0.00151 -0.00151 2.63959 R6 2.08260 -0.00010 0.00000 -0.00039 -0.00039 2.08221 R7 2.61211 0.00006 0.00000 -0.00019 -0.00019 2.61193 R8 2.08253 -0.00014 0.00000 -0.00049 -0.00049 2.08203 R9 3.99343 -0.00026 0.00000 -0.00192 -0.00192 3.99151 R10 2.08145 -0.00027 0.00000 -0.00048 -0.00048 2.08097 R11 2.07738 -0.00003 0.00000 -0.00035 -0.00035 2.07703 R12 2.61311 0.00034 0.00000 0.00007 0.00007 2.61318 R13 4.48513 -0.00035 0.00000 -0.00954 -0.00954 4.47559 R14 2.07756 0.00007 0.00000 0.00029 0.00029 2.07784 R15 2.07993 0.00000 0.00000 -0.00028 -0.00028 2.07966 R16 4.47787 -0.00017 0.00000 -0.00495 -0.00496 4.47292 R17 2.07754 0.00001 0.00000 0.00006 0.00006 2.07760 R18 2.07923 0.00005 0.00000 -0.00015 -0.00015 2.07909 A1 1.73373 -0.00001 0.00000 -0.00136 -0.00137 1.73236 A2 2.12207 -0.00018 0.00000 -0.00279 -0.00279 2.11928 A3 2.09230 0.00005 0.00000 0.00147 0.00147 2.09378 A4 1.54756 0.00017 0.00000 -0.00128 -0.00129 1.54627 A5 1.77506 -0.00010 0.00000 0.00032 0.00033 1.77538 A6 1.99988 0.00010 0.00000 0.00217 0.00217 2.00205 A7 2.11680 0.00013 0.00000 -0.00035 -0.00036 2.11645 A8 2.08796 -0.00012 0.00000 -0.00021 -0.00021 2.08774 A9 2.06569 -0.00001 0.00000 0.00064 0.00064 2.06632 A10 2.11605 0.00006 0.00000 0.00016 0.00015 2.11620 A11 2.06614 0.00000 0.00000 0.00004 0.00004 2.06618 A12 2.08822 -0.00008 0.00000 -0.00053 -0.00052 2.08769 A13 1.73991 -0.00015 0.00000 0.00074 0.00073 1.74064 A14 2.11805 -0.00014 0.00000 -0.00125 -0.00126 2.11679 A15 2.09034 0.00008 0.00000 0.00108 0.00109 2.09143 A16 1.56096 0.00000 0.00000 -0.00411 -0.00411 1.55685 A17 1.76723 0.00013 0.00000 0.00175 0.00175 1.76898 A18 2.00116 0.00006 0.00000 0.00073 0.00073 2.00189 A19 1.91603 0.00015 0.00000 0.00170 0.00168 1.91771 A20 1.59781 -0.00016 0.00000 -0.00437 -0.00436 1.59345 A21 1.57136 0.00000 0.00000 0.00420 0.00419 1.57556 A22 1.72184 0.00010 0.00000 0.00383 0.00382 1.72566 A23 2.09690 -0.00003 0.00000 -0.00166 -0.00167 2.09523 A24 2.09014 0.00001 0.00000 0.00116 0.00116 2.09130 A25 2.06694 -0.00016 0.00000 -0.00379 -0.00378 2.06316 A26 1.28051 0.00007 0.00000 0.00212 0.00212 1.28262 A27 2.01091 0.00003 0.00000 -0.00017 -0.00016 2.01075 A28 1.92363 -0.00028 0.00000 -0.00188 -0.00190 1.92173 A29 1.58215 0.00018 0.00000 0.00212 0.00214 1.58429 A30 1.56788 0.00015 0.00000 0.00069 0.00068 1.56856 A31 1.73072 -0.00029 0.00000 -0.00708 -0.00709 1.72363 A32 2.09894 -0.00005 0.00000 -0.00224 -0.00224 2.09670 A33 2.09197 0.00002 0.00000 0.00185 0.00186 2.09383 A34 2.05158 0.00016 0.00000 0.00425 0.00423 2.05580 A35 1.27573 0.00022 0.00000 0.00586 0.00588 1.28161 A36 2.01167 0.00002 0.00000 0.00007 0.00007 2.01174 A37 2.72134 0.00012 0.00000 0.00311 0.00311 2.72445 A38 5.19147 0.00003 0.00000 -0.00263 -0.00263 5.18883 A39 1.11094 -0.00013 0.00000 0.00084 0.00084 1.11178 D1 1.03427 0.00019 0.00000 0.00241 0.00241 1.03668 D2 -1.93367 0.00025 0.00000 0.00187 0.00187 -1.93180 D3 -0.61003 0.00003 0.00000 0.00538 0.00538 -0.60465 D4 2.70522 0.00010 0.00000 0.00484 0.00485 2.71006 D5 2.94300 0.00008 0.00000 0.00244 0.00244 2.94544 D6 -0.02494 0.00015 0.00000 0.00191 0.00190 -0.02303 D7 -0.89864 0.00003 0.00000 -0.00933 -0.00933 -0.90796 D8 1.24406 -0.00002 0.00000 -0.01130 -0.01130 1.23276 D9 -3.02746 0.00000 0.00000 -0.01122 -0.01122 -3.03868 D10 1.22738 -0.00013 0.00000 -0.01250 -0.01249 1.21489 D11 -2.91311 -0.00018 0.00000 -0.01447 -0.01447 -2.92758 D12 -0.90144 -0.00015 0.00000 -0.01439 -0.01439 -0.91583 D13 -3.05137 0.00001 0.00000 -0.01053 -0.01053 -3.06191 D14 -0.90868 -0.00004 0.00000 -0.01251 -0.01251 -0.92119 D15 1.10299 -0.00001 0.00000 -0.01242 -0.01242 1.09056 D16 1.74791 0.00008 0.00000 -0.00264 -0.00265 1.74526 D17 -1.78492 0.00002 0.00000 0.00008 0.00007 -1.78485 D18 -0.00033 0.00002 0.00000 0.00050 0.00051 0.00017 D19 -2.97021 0.00011 0.00000 0.00276 0.00276 -2.96745 D20 2.96976 -0.00006 0.00000 0.00095 0.00095 2.97071 D21 -0.00012 0.00003 0.00000 0.00321 0.00321 0.00309 D22 -1.04301 0.00000 0.00000 0.00154 0.00154 -1.04146 D23 0.62028 -0.00012 0.00000 -0.00319 -0.00319 0.61709 D24 -2.94561 -0.00010 0.00000 -0.00148 -0.00148 -2.94709 D25 1.92473 -0.00008 0.00000 -0.00068 -0.00068 1.92405 D26 -2.69516 -0.00020 0.00000 -0.00541 -0.00541 -2.70058 D27 0.02213 -0.00018 0.00000 -0.00370 -0.00370 0.01843 D28 0.90308 -0.00004 0.00000 -0.00859 -0.00860 0.89448 D29 -1.24239 0.00003 0.00000 -0.00527 -0.00528 -1.24767 D30 3.02969 0.00001 0.00000 -0.00517 -0.00517 3.02452 D31 -1.22186 0.00012 0.00000 -0.00659 -0.00659 -1.22846 D32 2.91585 0.00018 0.00000 -0.00326 -0.00327 2.91258 D33 0.90475 0.00016 0.00000 -0.00317 -0.00316 0.90159 D34 3.05328 0.00005 0.00000 -0.00659 -0.00659 3.04669 D35 0.90781 0.00011 0.00000 -0.00327 -0.00327 0.90454 D36 -1.10329 0.00009 0.00000 -0.00317 -0.00316 -1.10645 D37 -0.00183 0.00002 0.00000 0.01023 0.01024 0.00840 D38 -1.80353 0.00001 0.00000 0.00998 0.00998 -1.79355 D39 1.77833 0.00003 0.00000 0.01076 0.01076 1.78908 D40 0.00032 -0.00002 0.00000 0.00550 0.00549 0.00581 D41 -2.26037 0.00005 0.00000 0.00761 0.00761 -2.25276 D42 1.32149 0.00007 0.00000 0.00839 0.00838 1.32987 D43 1.81341 -0.00009 0.00000 0.00501 0.00502 1.81843 D44 2.27241 -0.00017 0.00000 0.00265 0.00264 2.27505 D45 0.01172 -0.00010 0.00000 0.00476 0.00476 0.01648 D46 -2.68961 -0.00008 0.00000 0.00554 0.00554 -2.68407 D47 -1.78042 -0.00008 0.00000 0.00329 0.00330 -1.77712 D48 -1.32142 -0.00016 0.00000 0.00093 0.00093 -1.32050 D49 2.70107 -0.00009 0.00000 0.00304 0.00304 2.70411 D50 -0.00026 -0.00007 0.00000 0.00382 0.00382 0.00356 D51 -2.03311 0.00002 0.00000 -0.00987 -0.00986 -2.04297 D52 0.25830 -0.00018 0.00000 -0.01586 -0.01589 0.24242 D53 2.18081 -0.00008 0.00000 -0.01374 -0.01372 2.16709 Item Value Threshold Converged? Maximum Force 0.000921 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.020020 0.001800 NO RMS Displacement 0.004591 0.001200 NO Predicted change in Energy=-1.355711D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.529540 1.075892 -0.413320 2 6 0 -1.541697 0.174740 -0.681085 3 6 0 -2.066706 -0.644563 0.321009 4 6 0 -1.593115 -0.583996 1.618099 5 6 0 0.432990 -1.077208 1.281809 6 6 0 0.953219 -0.273343 0.284114 7 1 0 -1.270824 0.369333 2.065238 8 1 0 -1.886150 -1.355787 2.343723 9 1 0 -2.749732 -1.457960 0.028186 10 1 0 -1.833277 -0.022289 -1.725239 11 1 0 -0.468414 1.599975 0.552744 12 1 0 -0.005928 1.574928 -1.240563 13 1 0 1.089144 -0.672212 -0.731343 14 1 0 0.168579 -2.122244 1.065036 15 1 0 0.665846 -0.861556 2.335558 16 1 0 1.600694 0.577003 0.545151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381389 0.000000 3 C 2.421174 1.396812 0.000000 4 C 2.830739 2.421687 1.382172 0.000000 5 C 2.904439 3.052821 2.712711 2.112215 0.000000 6 C 2.122599 2.712378 3.042880 2.891339 1.382835 7 H 2.681786 2.766501 2.168813 1.101200 2.368380 8 H 3.918512 3.407436 2.151699 1.099118 2.565868 9 H 3.397733 2.151307 1.101765 2.151604 3.441841 10 H 2.151015 1.101861 2.151475 3.398691 3.910391 11 H 1.100763 2.169232 2.765175 2.677623 2.917426 12 H 1.098880 2.152238 3.407558 3.918171 3.686303 13 H 2.403569 2.764269 3.326800 3.566816 2.155769 14 H 3.591794 3.354120 2.780938 2.403259 1.099547 15 H 3.569171 3.879084 3.401814 2.386356 1.100507 16 H 2.388609 3.397071 3.871988 3.563643 2.154672 6 7 8 9 10 6 C 0.000000 7 H 2.920925 0.000000 8 H 3.670925 1.852625 0.000000 9 H 3.896238 3.110587 2.473444 0.000000 10 H 3.444574 3.851939 4.282226 2.444492 0.000000 11 H 2.366965 2.108549 3.735520 3.851045 3.111881 12 H 2.580834 3.739216 4.997141 4.282125 2.474918 13 H 1.099420 3.804619 4.333091 3.991398 3.154485 14 H 2.154979 3.046349 2.538584 3.167471 4.025280 15 H 2.153370 2.310595 2.599426 4.164834 4.841493 16 H 1.100206 3.255672 4.373627 4.830584 4.160046 11 12 13 14 15 11 H 0.000000 12 H 1.852153 0.000000 13 H 3.039358 2.551103 0.000000 14 H 3.810921 4.360656 2.485359 0.000000 15 H 3.244088 4.379083 3.101760 1.857642 0.000000 16 H 2.308188 2.601127 1.857864 3.099544 2.479707 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 0.452444 -1.397984 0.510376 2 6 0 1.289683 -0.639135 -0.284239 3 6 0 1.220413 0.755958 -0.285136 4 6 0 0.311576 1.429247 0.509279 5 6 0 -1.488875 0.624983 -0.247681 6 6 0 -1.420024 -0.756112 -0.255971 7 1 0 0.039730 1.056419 1.509149 8 1 0 0.147263 2.505737 0.360179 9 1 0 1.787267 1.308004 -1.051823 10 1 0 1.910860 -1.133359 -1.048424 11 1 0 0.134068 -1.050014 1.504978 12 1 0 0.392931 -2.485361 0.363383 13 1 0 -1.236029 -1.293889 -1.197069 14 1 0 -1.375088 1.187550 -1.185538 15 1 0 -2.056952 1.139914 0.541780 16 1 0 -1.935343 -1.336743 0.523623 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3782544 3.8583224 2.4516247 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1899939392 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000182 0.000207 0.001856 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111671985401 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 1.0052 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 0.001266553 -0.000063128 0.000525089 2 6 -0.000867615 -0.000152683 0.000000130 3 6 -0.000271341 0.000156903 -0.000489251 4 6 0.000617490 -0.000220192 0.000655016 5 6 -0.000657708 0.000038089 0.000618214 6 6 -0.000021182 0.001038738 -0.000904911 7 1 0.000073909 -0.000153110 -0.000354511 8 1 -0.000129080 0.000128438 0.000142281 9 1 0.000089228 -0.000182773 -0.000042819 10 1 0.000163061 -0.000183888 -0.000079534 11 1 -0.000331015 -0.000083100 0.000007422 12 1 -0.000037448 0.000089243 -0.000011297 13 1 0.000115587 -0.000228737 0.000024309 14 1 -0.000298448 0.000014933 -0.000150489 15 1 0.000155654 -0.000160334 0.000038473 16 1 0.000132354 -0.000038397 0.000021879 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266553 RMS 0.000389013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000742427 RMS 0.000145858 Search for a saddle point. Step number 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 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 --- -0.02913 0.00324 0.01614 0.01685 0.01969 Eigenvalues --- 0.02243 0.03530 0.04395 0.04883 0.05298 Eigenvalues --- 0.05641 0.05802 0.06201 0.07080 0.07435 Eigenvalues --- 0.07457 0.07909 0.08549 0.08757 0.09345 Eigenvalues --- 0.10299 0.10821 0.11787 0.15181 0.15643 Eigenvalues --- 0.15952 0.16428 0.18613 0.36994 0.37000 Eigenvalues --- 0.37002 0.37085 0.37186 0.37230 0.37231 Eigenvalues --- 0.37516 0.40813 0.49000 0.49952 0.57357 Eigenvalues --- 0.59439 0.658421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D26 D4 D23 1 0.40668 0.38615 -0.27610 0.24931 -0.23919 D3 D46 A37 A39 A4 1 0.18707 -0.18559 0.17524 0.17155 -0.16865 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01906 -0.07286 -0.00046 -0.02913 2 R2 -0.12754 0.38615 -0.00011 0.00324 3 R3 0.01369 0.01238 0.00007 0.01614 4 R4 0.00114 -0.00187 -0.00004 0.01685 5 R5 -0.03710 0.05483 0.00028 0.01969 6 R6 0.00125 0.00218 -0.00002 0.02243 7 R7 -0.00630 -0.07934 0.00036 0.03530 8 R8 0.00125 0.00188 -0.00027 0.04395 9 R9 -0.16906 0.40668 -0.00011 0.04883 10 R10 0.02168 0.01163 0.00006 0.05298 11 R11 0.00114 -0.00547 -0.00009 0.05641 12 R12 0.03489 -0.07336 0.00008 0.05802 13 R13 0.23385 0.05987 -0.00007 0.06201 14 R14 0.00035 -0.00361 0.00024 0.07080 15 R15 0.00039 -0.00607 -0.00025 0.07435 16 R16 0.25353 0.03287 0.00016 0.07457 17 R17 0.00034 -0.00117 -0.00013 0.07909 18 R18 0.00037 -0.00543 0.00009 0.08549 19 A1 -0.07146 0.01576 0.00018 0.08757 20 A2 0.09215 0.02466 -0.00020 0.09345 21 A3 -0.06178 0.03318 -0.00007 0.10299 22 A4 0.19325 -0.16865 0.00024 0.10821 23 A5 0.00462 0.01021 0.00018 0.11787 24 A6 -0.07291 -0.00500 -0.00012 0.15181 25 A7 0.03965 0.00450 -0.00022 0.15643 26 A8 -0.01948 0.00858 -0.00002 0.15952 27 A9 -0.01901 -0.02195 0.00035 0.16428 28 A10 0.01303 0.01067 -0.00017 0.18613 29 A11 -0.00630 -0.02389 0.00006 0.36994 30 A12 -0.00681 0.00804 0.00002 0.37000 31 A13 -0.04508 -0.00269 -0.00002 0.37002 32 A14 0.07896 0.01521 0.00008 0.37085 33 A15 -0.05307 0.03170 -0.00006 0.37186 34 A16 0.20139 -0.16460 -0.00001 0.37230 35 A17 -0.04626 -0.00391 0.00000 0.37231 36 A18 -0.06492 0.01996 0.00004 0.37516 37 A19 0.00962 -0.04748 0.00025 0.40813 38 A20 0.06767 -0.04975 0.00073 0.49000 39 A21 0.04060 -0.05067 -0.00004 0.49952 40 A22 0.06232 -0.07073 -0.00007 0.57357 41 A23 -0.00693 0.02735 -0.00012 0.59439 42 A24 -0.03597 0.02491 0.00077 0.65842 43 A25 0.03158 -0.04521 0.000001000.00000 44 A26 0.00122 -0.01812 0.000001000.00000 45 A27 -0.00768 0.01231 0.000001000.00000 46 A28 0.03120 -0.00215 0.000001000.00000 47 A29 0.05921 -0.09825 0.000001000.00000 48 A30 0.03320 -0.04191 0.000001000.00000 49 A31 0.09826 0.02154 0.000001000.00000 50 A32 -0.01698 0.02107 0.000001000.00000 51 A33 -0.02824 0.03021 0.000001000.00000 52 A34 0.01797 -0.10407 0.000001000.00000 53 A35 -0.01479 -0.05210 0.000001000.00000 54 A36 -0.00682 0.00766 0.000001000.00000 55 A37 -0.28088 0.17524 0.000001000.00000 56 A38 0.14296 -0.16209 0.000001000.00000 57 A39 -0.16943 0.17155 0.000001000.00000 58 D1 -0.00303 0.00131 0.000001000.00000 59 D2 -0.00894 0.06355 0.000001000.00000 60 D3 -0.20743 0.18707 0.000001000.00000 61 D4 -0.21334 0.24931 0.000001000.00000 62 D5 -0.06838 0.03669 0.000001000.00000 63 D6 -0.07429 0.09894 0.000001000.00000 64 D7 0.02096 0.05705 0.000001000.00000 65 D8 0.03646 0.03600 0.000001000.00000 66 D9 0.03034 0.04269 0.000001000.00000 67 D10 0.14352 0.05350 0.000001000.00000 68 D11 0.15902 0.03244 0.000001000.00000 69 D12 0.15289 0.03914 0.000001000.00000 70 D13 0.11123 0.01242 0.000001000.00000 71 D14 0.12673 -0.00864 0.000001000.00000 72 D15 0.12060 -0.00194 0.000001000.00000 73 D16 0.04275 -0.08335 0.000001000.00000 74 D17 -0.08960 0.06762 0.000001000.00000 75 D18 -0.00498 0.01016 0.000001000.00000 76 D19 -0.00368 0.04355 0.000001000.00000 77 D20 0.00072 -0.04844 0.000001000.00000 78 D21 0.00201 -0.01505 0.000001000.00000 79 D22 -0.01486 -0.04479 0.000001000.00000 80 D23 0.21476 -0.23919 0.000001000.00000 81 D24 0.09158 -0.05033 0.000001000.00000 82 D25 -0.01610 -0.08170 0.000001000.00000 83 D26 0.21353 -0.27610 0.000001000.00000 84 D27 0.09035 -0.08724 0.000001000.00000 85 D28 0.00820 0.05673 0.000001000.00000 86 D29 -0.01678 0.06122 0.000001000.00000 87 D30 -0.01128 0.05107 0.000001000.00000 88 D31 -0.10703 0.07322 0.000001000.00000 89 D32 -0.13201 0.07771 0.000001000.00000 90 D33 -0.12652 0.06756 0.000001000.00000 91 D34 -0.08032 0.08852 0.000001000.00000 92 D35 -0.10530 0.09300 0.000001000.00000 93 D36 -0.09980 0.08286 0.000001000.00000 94 D37 -0.00472 -0.06519 0.000001000.00000 95 D38 -0.09219 0.04974 0.000001000.00000 96 D39 0.04379 -0.10427 0.000001000.00000 97 D40 0.00226 -0.03316 0.000001000.00000 98 D41 -0.09657 0.07309 0.000001000.00000 99 D42 0.03942 -0.08092 0.000001000.00000 100 D43 0.08385 -0.14650 0.000001000.00000 101 D44 0.09521 -0.13782 0.000001000.00000 102 D45 -0.00362 -0.03157 0.000001000.00000 103 D46 0.13236 -0.18559 0.000001000.00000 104 D47 -0.04424 0.01763 0.000001000.00000 105 D48 -0.03288 0.02632 0.000001000.00000 106 D49 -0.13172 0.13256 0.000001000.00000 107 D50 0.00427 -0.02145 0.000001000.00000 108 D51 0.11174 0.04698 0.000001000.00000 109 D52 0.18306 0.02367 0.000001000.00000 110 D53 0.16643 0.02159 0.000001000.00000 RFO step: Lambda0=7.365219239D-06 Lambda=-2.19768306D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00384722 RMS(Int)= 0.00001058 Iteration 2 RMS(Cart)= 0.00001099 RMS(Int)= 0.00000385 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61045 0.00074 0.00000 0.00036 0.00036 2.61081 R2 4.01113 -0.00046 0.00000 0.00220 0.00220 4.01333 R3 2.08014 -0.00005 0.00000 0.00030 0.00030 2.08044 R4 2.07658 0.00003 0.00000 -0.00012 -0.00012 2.07646 R5 2.63959 -0.00006 0.00000 0.00130 0.00130 2.64089 R6 2.08221 0.00007 0.00000 0.00004 0.00004 2.08226 R7 2.61193 0.00051 0.00000 -0.00018 -0.00018 2.61175 R8 2.08203 0.00009 0.00000 0.00010 0.00010 2.08213 R9 3.99151 -0.00025 0.00000 0.00544 0.00544 3.99695 R10 2.08097 -0.00012 0.00000 0.00029 0.00029 2.08126 R11 2.07703 0.00004 0.00000 -0.00028 -0.00028 2.07675 R12 2.61318 0.00072 0.00000 0.00016 0.00016 2.61334 R13 4.47559 -0.00019 0.00000 -0.00059 -0.00059 4.47500 R14 2.07784 0.00009 0.00000 0.00026 0.00026 2.07810 R15 2.07966 0.00004 0.00000 -0.00029 -0.00029 2.07936 R16 4.47292 -0.00007 0.00000 0.00307 0.00307 4.47599 R17 2.07760 0.00007 0.00000 0.00019 0.00019 2.07779 R18 2.07909 0.00005 0.00000 -0.00020 -0.00020 2.07889 A1 1.73236 -0.00001 0.00000 -0.00086 -0.00086 1.73150 A2 2.11928 -0.00009 0.00000 -0.00179 -0.00179 2.11749 A3 2.09378 0.00002 0.00000 0.00159 0.00159 2.09537 A4 1.54627 0.00019 0.00000 0.00053 0.00053 1.54681 A5 1.77538 -0.00006 0.00000 0.00033 0.00033 1.77571 A6 2.00205 0.00003 0.00000 0.00013 0.00013 2.00218 A7 2.11645 0.00001 0.00000 -0.00159 -0.00159 2.11485 A8 2.08774 -0.00002 0.00000 0.00077 0.00077 2.08851 A9 2.06632 0.00000 0.00000 0.00012 0.00012 2.06644 A10 2.11620 -0.00003 0.00000 -0.00133 -0.00133 2.11487 A11 2.06618 0.00003 0.00000 0.00020 0.00020 2.06638 A12 2.08769 -0.00002 0.00000 0.00072 0.00072 2.08841 A13 1.74064 -0.00012 0.00000 -0.00160 -0.00160 1.73904 A14 2.11679 -0.00005 0.00000 -0.00107 -0.00108 2.11572 A15 2.09143 0.00001 0.00000 0.00190 0.00190 2.09332 A16 1.55685 0.00004 0.00000 -0.00298 -0.00298 1.55387 A17 1.76898 0.00014 0.00000 0.00213 0.00213 1.77110 A18 2.00189 0.00001 0.00000 0.00009 0.00009 2.00198 A19 1.91771 0.00017 0.00000 0.00051 0.00051 1.91822 A20 1.59345 -0.00015 0.00000 -0.00447 -0.00447 1.58898 A21 1.57556 -0.00001 0.00000 0.00075 0.00075 1.57631 A22 1.72566 0.00011 0.00000 -0.00014 -0.00014 1.72552 A23 2.09523 0.00002 0.00000 -0.00085 -0.00085 2.09438 A24 2.09130 -0.00006 0.00000 0.00150 0.00150 2.09280 A25 2.06316 -0.00014 0.00000 -0.00383 -0.00384 2.05932 A26 1.28262 0.00003 0.00000 0.00192 0.00192 1.28454 A27 2.01075 0.00003 0.00000 0.00076 0.00076 2.01151 A28 1.92173 -0.00016 0.00000 -0.00262 -0.00263 1.91910 A29 1.58429 0.00012 0.00000 0.00081 0.00081 1.58510 A30 1.56856 0.00012 0.00000 0.00013 0.00013 1.56870 A31 1.72363 -0.00017 0.00000 -0.00562 -0.00562 1.71801 A32 2.09670 -0.00002 0.00000 -0.00141 -0.00142 2.09528 A33 2.09383 -0.00003 0.00000 0.00163 0.00163 2.09547 A34 2.05580 0.00013 0.00000 0.00165 0.00163 2.05743 A35 1.28161 0.00013 0.00000 0.00390 0.00391 1.28553 A36 2.01174 0.00002 0.00000 0.00060 0.00060 2.01234 A37 2.72445 0.00008 0.00000 0.00642 0.00643 2.73088 A38 5.18883 0.00010 0.00000 -0.00159 -0.00159 5.18724 A39 1.11178 -0.00019 0.00000 -0.00025 -0.00026 1.11153 D1 1.03668 0.00012 0.00000 0.00380 0.00379 1.04047 D2 -1.93180 0.00022 0.00000 0.00852 0.00852 -1.92327 D3 -0.60465 -0.00008 0.00000 0.00407 0.00407 -0.60058 D4 2.71006 0.00002 0.00000 0.00879 0.00880 2.71886 D5 2.94544 0.00004 0.00000 0.00422 0.00421 2.94966 D6 -0.02303 0.00014 0.00000 0.00894 0.00894 -0.01409 D7 -0.90796 -0.00002 0.00000 -0.00640 -0.00641 -0.91437 D8 1.23276 -0.00003 0.00000 -0.00825 -0.00825 1.22450 D9 -3.03868 0.00000 0.00000 -0.00764 -0.00765 -3.04633 D10 1.21489 -0.00008 0.00000 -0.00819 -0.00819 1.20670 D11 -2.92758 -0.00009 0.00000 -0.01004 -0.01004 -2.93762 D12 -0.91583 -0.00006 0.00000 -0.00943 -0.00943 -0.92526 D13 -3.06191 -0.00002 0.00000 -0.00792 -0.00792 -3.06982 D14 -0.92119 -0.00002 0.00000 -0.00977 -0.00977 -0.93095 D15 1.09056 0.00000 0.00000 -0.00916 -0.00916 1.08140 D16 1.74526 0.00009 0.00000 -0.00083 -0.00083 1.74443 D17 -1.78485 -0.00003 0.00000 -0.00062 -0.00062 -1.78547 D18 0.00017 0.00003 0.00000 0.00151 0.00152 0.00169 D19 -2.96745 0.00010 0.00000 0.00414 0.00414 -2.96331 D20 2.97071 -0.00007 0.00000 -0.00309 -0.00309 2.96762 D21 0.00309 -0.00001 0.00000 -0.00047 -0.00047 0.00262 D22 -1.04146 0.00002 0.00000 -0.00246 -0.00246 -1.04393 D23 0.61709 -0.00002 0.00000 -0.00726 -0.00725 0.60984 D24 -2.94709 -0.00007 0.00000 -0.00470 -0.00470 -2.95179 D25 1.92405 -0.00004 0.00000 -0.00517 -0.00517 1.91888 D26 -2.70058 -0.00008 0.00000 -0.00997 -0.00996 -2.71054 D27 0.01843 -0.00013 0.00000 -0.00741 -0.00741 0.01102 D28 0.89448 0.00007 0.00000 -0.00049 -0.00049 0.89399 D29 -1.24767 0.00007 0.00000 0.00230 0.00230 -1.24537 D30 3.02452 0.00004 0.00000 0.00159 0.00159 3.02611 D31 -1.22846 0.00012 0.00000 0.00132 0.00131 -1.22714 D32 2.91258 0.00012 0.00000 0.00410 0.00410 2.91668 D33 0.90159 0.00010 0.00000 0.00339 0.00339 0.90497 D34 3.04669 0.00009 0.00000 0.00170 0.00170 3.04839 D35 0.90454 0.00008 0.00000 0.00448 0.00448 0.90902 D36 -1.10645 0.00006 0.00000 0.00377 0.00377 -1.10268 D37 0.00840 0.00000 0.00000 0.00402 0.00402 0.01243 D38 -1.79355 -0.00003 0.00000 0.00552 0.00551 -1.78804 D39 1.78908 0.00003 0.00000 0.00324 0.00324 1.79232 D40 0.00581 0.00000 0.00000 0.00197 0.00197 0.00778 D41 -2.25276 -0.00001 0.00000 0.00565 0.00565 -2.24712 D42 1.32987 0.00005 0.00000 0.00338 0.00337 1.33324 D43 1.81843 -0.00005 0.00000 -0.00172 -0.00171 1.81672 D44 2.27505 -0.00008 0.00000 -0.00390 -0.00390 2.27115 D45 0.01648 -0.00009 0.00000 -0.00022 -0.00022 0.01625 D46 -2.68407 -0.00003 0.00000 -0.00249 -0.00250 -2.68657 D47 -1.77712 -0.00007 0.00000 0.00199 0.00200 -1.77512 D48 -1.32050 -0.00010 0.00000 -0.00019 -0.00019 -1.32069 D49 2.70411 -0.00010 0.00000 0.00349 0.00349 2.70760 D50 0.00356 -0.00004 0.00000 0.00121 0.00121 0.00478 D51 -2.04297 0.00000 0.00000 -0.00578 -0.00578 -2.04875 D52 0.24242 -0.00008 0.00000 -0.01121 -0.01122 0.23120 D53 2.16709 -0.00001 0.00000 -0.00896 -0.00895 2.15814 Item Value Threshold Converged? Maximum Force 0.000742 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.012435 0.001800 NO RMS Displacement 0.003850 0.001200 NO Predicted change in Energy=-7.328142D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.530679 1.076756 -0.409952 2 6 0 -1.541346 0.174724 -0.681340 3 6 0 -2.066716 -0.645949 0.320405 4 6 0 -1.594933 -0.582413 1.617911 5 6 0 0.434014 -1.076285 1.281620 6 6 0 0.954275 -0.274730 0.281970 7 1 0 -1.269740 0.371984 2.061032 8 1 0 -1.889070 -1.350590 2.346691 9 1 0 -2.745116 -1.462836 0.026350 10 1 0 -1.827761 -0.025168 -1.726403 11 1 0 -0.471896 1.595958 0.559071 12 1 0 -0.007358 1.581239 -1.233982 13 1 0 1.084838 -0.675840 -0.733414 14 1 0 0.164833 -2.120287 1.065040 15 1 0 0.667445 -0.860587 2.335072 16 1 0 1.604301 0.574738 0.539049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381579 0.000000 3 C 2.420856 1.397501 0.000000 4 C 2.828022 2.421298 1.382078 0.000000 5 C 2.903039 3.052914 2.713443 2.115095 0.000000 6 C 2.123761 2.712582 3.043956 2.894455 1.382919 7 H 2.673701 2.762840 2.168211 1.101353 2.368067 8 H 3.916161 3.408294 2.152653 1.098969 2.570280 9 H 3.397591 2.152090 1.101817 2.152007 3.439767 10 H 2.151674 1.101883 2.152182 3.398407 3.907516 11 H 1.100923 2.168467 2.761622 2.669766 2.912667 12 H 1.098814 2.153327 3.408436 3.916003 3.685851 13 H 2.405435 2.760981 3.323209 3.566319 2.155062 14 H 3.588931 3.350816 2.776322 2.401563 1.099685 15 H 3.567066 3.879352 3.403026 2.389572 1.100352 16 H 2.389721 3.397713 3.874822 3.569039 2.155658 6 7 8 9 10 6 C 0.000000 7 H 2.920538 0.000000 8 H 3.674937 1.852682 0.000000 9 H 3.893897 3.111789 2.475762 0.000000 10 H 3.440286 3.848867 4.283760 2.445521 0.000000 11 H 2.368591 2.095365 3.726407 3.848057 3.112846 12 H 2.582144 3.730017 4.995766 4.283708 2.477275 13 H 1.099518 3.801434 4.334335 3.983108 3.145256 14 H 2.154646 3.043257 2.540390 3.158944 4.018969 15 H 2.154235 2.312362 2.603077 4.163950 4.839376 16 H 1.100100 3.258474 4.379281 4.830321 4.155865 11 12 13 14 15 11 H 0.000000 12 H 1.852310 0.000000 13 H 3.042204 2.556925 0.000000 14 H 3.804196 4.360785 2.483399 0.000000 15 H 3.238347 4.376759 3.102250 1.858075 0.000000 16 H 2.313846 2.598870 1.858212 3.100306 2.482651 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 0.436860 -1.400527 0.513178 2 6 0 1.281983 -0.653937 -0.285028 3 6 0 1.228580 0.742542 -0.287434 4 6 0 0.329834 1.425468 0.510066 5 6 0 -1.482637 0.640545 -0.246554 6 6 0 -1.429054 -0.741291 -0.257621 7 1 0 0.053402 1.051269 1.508334 8 1 0 0.178068 2.504290 0.365697 9 1 0 1.796787 1.287290 -1.058402 10 1 0 1.892270 -1.156360 -1.052666 11 1 0 0.123017 -1.042938 1.505985 12 1 0 0.365179 -2.487966 0.372714 13 1 0 -1.247188 -1.277728 -1.200012 14 1 0 -1.358566 1.203115 -1.183265 15 1 0 -2.044887 1.161504 0.542909 16 1 0 -1.951471 -1.319274 0.519061 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3784051 3.8551557 2.4528010 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1892487352 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000180 -0.000227 0.005591 Ang= 0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111662712017 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0052 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 0.000194278 0.000001451 0.000192713 2 6 -0.000022140 0.000018705 0.000062197 3 6 0.000066645 0.000031498 0.000006800 4 6 -0.000183534 0.000154799 0.000263996 5 6 0.000211198 0.000145961 -0.000144685 6 6 -0.000112569 0.000152811 -0.000125041 7 1 -0.000002910 -0.000297926 -0.000216030 8 1 -0.000031425 0.000019283 0.000046577 9 1 0.000025169 -0.000016538 0.000010538 10 1 0.000057581 -0.000027036 0.000015603 11 1 -0.000136782 -0.000047285 -0.000132715 12 1 -0.000023107 -0.000049344 -0.000032101 13 1 0.000103175 -0.000067373 0.000032173 14 1 -0.000224281 0.000071900 -0.000045100 15 1 0.000053777 -0.000080084 0.000012207 16 1 0.000024924 -0.000010820 0.000052870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297926 RMS 0.000114060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000271466 RMS 0.000055791 Search for a saddle point. Step number 32 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 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 --- -0.02617 0.00320 0.01504 0.01700 0.01748 Eigenvalues --- 0.02245 0.03232 0.04296 0.04890 0.05302 Eigenvalues --- 0.05604 0.05775 0.06200 0.06969 0.07376 Eigenvalues --- 0.07442 0.07890 0.08541 0.08747 0.09332 Eigenvalues --- 0.10288 0.10763 0.11758 0.15112 0.15556 Eigenvalues --- 0.15945 0.16307 0.18586 0.36991 0.37000 Eigenvalues --- 0.37002 0.37083 0.37184 0.37230 0.37231 Eigenvalues --- 0.37516 0.40781 0.48789 0.49964 0.57359 Eigenvalues --- 0.59451 0.659091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D26 D4 D23 1 0.41615 0.38143 -0.28784 0.26296 -0.24576 D3 D46 A37 A16 A39 1 0.19022 -0.17901 0.17743 -0.16752 0.16615 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01905 -0.06975 0.00002 -0.02617 2 R2 -0.12673 0.38143 0.00002 0.00320 3 R3 0.01366 0.01027 0.00014 0.01504 4 R4 0.00121 -0.00181 0.00001 0.01700 5 R5 -0.03726 0.05425 0.00004 0.01748 6 R6 0.00134 0.00211 -0.00003 0.02245 7 R7 -0.00621 -0.07791 0.00011 0.03232 8 R8 0.00133 0.00230 -0.00004 0.04296 9 R9 -0.16849 0.41615 -0.00005 0.04890 10 R10 0.02175 0.00750 -0.00005 0.05302 11 R11 0.00121 -0.00462 -0.00005 0.05604 12 R12 0.03502 -0.07063 0.00006 0.05775 13 R13 0.23643 0.06044 -0.00003 0.06200 14 R14 0.00043 -0.00296 0.00011 0.06969 15 R15 0.00045 -0.00557 -0.00004 0.07376 16 R16 0.25619 0.04022 0.00005 0.07442 17 R17 0.00042 -0.00035 -0.00007 0.07890 18 R18 0.00044 -0.00469 0.00005 0.08541 19 A1 -0.07243 0.00985 -0.00008 0.08747 20 A2 0.09281 0.02404 0.00002 0.09332 21 A3 -0.06184 0.03245 -0.00001 0.10288 22 A4 0.19430 -0.16199 0.00006 0.10763 23 A5 0.00463 0.00882 0.00015 0.11758 24 A6 -0.07344 -0.00320 -0.00020 0.15112 25 A7 0.03933 0.00702 -0.00017 0.15556 26 A8 -0.01930 0.00619 0.00001 0.15945 27 A9 -0.01887 -0.02389 0.00020 0.16307 28 A10 0.01278 0.01129 -0.00007 0.18586 29 A11 -0.00620 -0.02401 -0.00001 0.36991 30 A12 -0.00672 0.00666 -0.00001 0.37000 31 A13 -0.04602 -0.00915 0.00000 0.37002 32 A14 0.07995 0.01288 -0.00003 0.37083 33 A15 -0.05304 0.03343 0.00001 0.37184 34 A16 0.20220 -0.16752 0.00002 0.37230 35 A17 -0.04622 0.00032 -0.00003 0.37231 36 A18 -0.06539 0.02220 0.00002 0.37516 37 A19 0.00940 -0.04236 -0.00007 0.40781 38 A20 0.06759 -0.05589 0.00001 0.48789 39 A21 0.04070 -0.05413 -0.00006 0.49964 40 A22 0.06189 -0.06203 -0.00030 0.57359 41 A23 -0.00655 0.03051 -0.00012 0.59451 42 A24 -0.03598 0.02159 -0.00008 0.65909 43 A25 0.03187 -0.05412 0.000001000.00000 44 A26 0.00134 -0.02520 0.000001000.00000 45 A27 -0.00753 0.01382 0.000001000.00000 46 A28 0.03081 -0.00569 0.000001000.00000 47 A29 0.05942 -0.09336 0.000001000.00000 48 A30 0.03313 -0.04359 0.000001000.00000 49 A31 0.09786 0.01319 0.000001000.00000 50 A32 -0.01671 0.02187 0.000001000.00000 51 A33 -0.02806 0.02781 0.000001000.00000 52 A34 0.01868 -0.09914 0.000001000.00000 53 A35 -0.01509 -0.04925 0.000001000.00000 54 A36 -0.00690 0.00932 0.000001000.00000 55 A37 -0.28127 0.17743 0.000001000.00000 56 A38 0.14420 -0.16494 0.000001000.00000 57 A39 -0.17016 0.16615 0.000001000.00000 58 D1 -0.00172 0.00876 0.000001000.00000 59 D2 -0.00738 0.08150 0.000001000.00000 60 D3 -0.20669 0.19022 0.000001000.00000 61 D4 -0.21235 0.26296 0.000001000.00000 62 D5 -0.06787 0.03827 0.000001000.00000 63 D6 -0.07353 0.11100 0.000001000.00000 64 D7 0.02000 0.04302 0.000001000.00000 65 D8 0.03554 0.02443 0.000001000.00000 66 D9 0.02940 0.03269 0.000001000.00000 67 D10 0.14318 0.03971 0.000001000.00000 68 D11 0.15872 0.02112 0.000001000.00000 69 D12 0.15257 0.02938 0.000001000.00000 70 D13 0.11070 0.00172 0.000001000.00000 71 D14 0.12623 -0.01686 0.000001000.00000 72 D15 0.12009 -0.00861 0.000001000.00000 73 D16 0.04189 -0.08587 0.000001000.00000 74 D17 -0.09006 0.06597 0.000001000.00000 75 D18 -0.00510 0.01229 0.000001000.00000 76 D19 -0.00349 0.05085 0.000001000.00000 77 D20 0.00035 -0.05662 0.000001000.00000 78 D21 0.00196 -0.01806 0.000001000.00000 79 D22 -0.01603 -0.04355 0.000001000.00000 80 D23 0.21361 -0.24576 0.000001000.00000 81 D24 0.09123 -0.05057 0.000001000.00000 82 D25 -0.01758 -0.08563 0.000001000.00000 83 D26 0.21205 -0.28784 0.000001000.00000 84 D27 0.08968 -0.09265 0.000001000.00000 85 D28 0.00919 0.04556 0.000001000.00000 86 D29 -0.01586 0.04759 0.000001000.00000 87 D30 -0.01025 0.03581 0.000001000.00000 88 D31 -0.10650 0.06486 0.000001000.00000 89 D32 -0.13155 0.06689 0.000001000.00000 90 D33 -0.12594 0.05511 0.000001000.00000 91 D34 -0.07978 0.07834 0.000001000.00000 92 D35 -0.10483 0.08037 0.000001000.00000 93 D36 -0.09922 0.06859 0.000001000.00000 94 D37 -0.00449 -0.05040 0.000001000.00000 95 D38 -0.09190 0.06018 0.000001000.00000 96 D39 0.04388 -0.09523 0.000001000.00000 97 D40 0.00243 -0.02337 0.000001000.00000 98 D41 -0.09626 0.08274 0.000001000.00000 99 D42 0.03953 -0.07268 0.000001000.00000 100 D43 0.08387 -0.13418 0.000001000.00000 101 D44 0.09514 -0.12970 0.000001000.00000 102 D45 -0.00355 -0.02360 0.000001000.00000 103 D46 0.13224 -0.17901 0.000001000.00000 104 D47 -0.04401 0.03520 0.000001000.00000 105 D48 -0.03274 0.03967 0.000001000.00000 106 D49 -0.13142 0.14578 0.000001000.00000 107 D50 0.00436 -0.00964 0.000001000.00000 108 D51 0.11175 0.03698 0.000001000.00000 109 D52 0.18275 0.01201 0.000001000.00000 110 D53 0.16587 0.01168 0.000001000.00000 RFO step: Lambda0=1.747347629D-08 Lambda=-3.78259200D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00121725 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61081 -0.00002 0.00000 0.00015 0.00015 2.61095 R2 4.01333 -0.00015 0.00000 -0.00293 -0.00293 4.01040 R3 2.08044 -0.00014 0.00000 -0.00020 -0.00020 2.08025 R4 2.07646 -0.00001 0.00000 -0.00005 -0.00005 2.07641 R5 2.64089 0.00002 0.00000 -0.00007 -0.00007 2.64083 R6 2.08226 -0.00002 0.00000 -0.00013 -0.00013 2.08213 R7 2.61175 -0.00005 0.00000 0.00011 0.00011 2.61186 R8 2.08213 -0.00001 0.00000 -0.00010 -0.00010 2.08203 R9 3.99695 0.00009 0.00000 -0.00086 -0.00086 3.99609 R10 2.08126 -0.00027 0.00000 -0.00033 -0.00033 2.08093 R11 2.07675 0.00003 0.00000 0.00000 0.00000 2.07675 R12 2.61334 -0.00005 0.00000 0.00006 0.00006 2.61340 R13 4.47500 -0.00005 0.00000 -0.00069 -0.00069 4.47431 R14 2.07810 0.00000 0.00000 0.00000 0.00000 2.07811 R15 2.07936 0.00001 0.00000 -0.00004 -0.00004 2.07932 R16 4.47599 0.00001 0.00000 0.00013 0.00013 4.47611 R17 2.07779 0.00001 0.00000 -0.00001 -0.00001 2.07778 R18 2.07889 0.00002 0.00000 0.00001 0.00001 2.07889 A1 1.73150 -0.00006 0.00000 -0.00021 -0.00021 1.73129 A2 2.11749 -0.00005 0.00000 -0.00075 -0.00075 2.11674 A3 2.09537 0.00001 0.00000 -0.00009 -0.00009 2.09528 A4 1.54681 0.00011 0.00000 0.00151 0.00151 1.54831 A5 1.77571 -0.00003 0.00000 -0.00028 -0.00028 1.77544 A6 2.00218 0.00003 0.00000 0.00046 0.00046 2.00264 A7 2.11485 0.00006 0.00000 0.00001 0.00001 2.11487 A8 2.08851 -0.00005 0.00000 -0.00012 -0.00012 2.08839 A9 2.06644 -0.00001 0.00000 0.00019 0.00019 2.06663 A10 2.11487 0.00004 0.00000 -0.00002 -0.00002 2.11485 A11 2.06638 0.00000 0.00000 0.00015 0.00015 2.06653 A12 2.08841 -0.00003 0.00000 -0.00014 -0.00014 2.08828 A13 1.73904 -0.00016 0.00000 -0.00132 -0.00132 1.73772 A14 2.11572 -0.00002 0.00000 -0.00024 -0.00024 2.11548 A15 2.09332 0.00003 0.00000 0.00039 0.00039 2.09372 A16 1.55387 0.00000 0.00000 0.00012 0.00012 1.55399 A17 1.77110 0.00010 0.00000 0.00086 0.00086 1.77196 A18 2.00198 0.00001 0.00000 0.00000 0.00000 2.00197 A19 1.91822 0.00012 0.00000 0.00079 0.00078 1.91900 A20 1.58898 -0.00008 0.00000 -0.00106 -0.00106 1.58792 A21 1.57631 -0.00005 0.00000 0.00044 0.00044 1.57675 A22 1.72552 0.00011 0.00000 -0.00013 -0.00013 1.72539 A23 2.09438 0.00001 0.00000 -0.00067 -0.00067 2.09371 A24 2.09280 -0.00001 0.00000 0.00055 0.00055 2.09335 A25 2.05932 -0.00014 0.00000 -0.00070 -0.00070 2.05862 A26 1.28454 0.00001 0.00000 0.00154 0.00154 1.28608 A27 2.01151 0.00001 0.00000 0.00003 0.00003 2.01154 A28 1.91910 -0.00005 0.00000 -0.00043 -0.00043 1.91867 A29 1.58510 0.00006 0.00000 0.00059 0.00059 1.58569 A30 1.56870 0.00004 0.00000 0.00127 0.00127 1.56997 A31 1.71801 -0.00003 0.00000 -0.00019 -0.00019 1.71782 A32 2.09528 -0.00002 0.00000 -0.00074 -0.00074 2.09455 A33 2.09547 -0.00001 0.00000 0.00013 0.00013 2.09560 A34 2.05743 0.00002 0.00000 0.00056 0.00056 2.05800 A35 1.28553 0.00006 0.00000 0.00127 0.00127 1.28680 A36 2.01234 0.00001 0.00000 0.00005 0.00005 2.01239 A37 2.73088 0.00000 0.00000 0.00001 0.00001 2.73088 A38 5.18724 -0.00003 0.00000 0.00042 0.00042 5.18766 A39 1.11153 -0.00007 0.00000 -0.00146 -0.00146 1.11007 D1 1.04047 0.00008 0.00000 0.00120 0.00120 1.04168 D2 -1.92327 0.00008 0.00000 0.00058 0.00058 -1.92269 D3 -0.60058 0.00000 0.00000 -0.00030 -0.00030 -0.60088 D4 2.71886 0.00000 0.00000 -0.00092 -0.00092 2.71794 D5 2.94966 0.00000 0.00000 0.00069 0.00069 2.95035 D6 -0.01409 0.00001 0.00000 0.00007 0.00007 -0.01402 D7 -0.91437 0.00003 0.00000 0.00092 0.00092 -0.91345 D8 1.22450 0.00001 0.00000 0.00027 0.00027 1.22477 D9 -3.04633 0.00003 0.00000 0.00034 0.00034 -3.04599 D10 1.20670 -0.00001 0.00000 0.00041 0.00041 1.20710 D11 -2.93762 -0.00002 0.00000 -0.00025 -0.00025 -2.93786 D12 -0.92526 -0.00001 0.00000 -0.00018 -0.00018 -0.92544 D13 -3.06982 0.00004 0.00000 0.00119 0.00119 -3.06863 D14 -0.93095 0.00003 0.00000 0.00054 0.00054 -0.93042 D15 1.08140 0.00004 0.00000 0.00060 0.00060 1.08201 D16 1.74443 -0.00001 0.00000 0.00062 0.00062 1.74504 D17 -1.78547 -0.00002 0.00000 -0.00043 -0.00043 -1.78590 D18 0.00169 0.00000 0.00000 -0.00083 -0.00083 0.00086 D19 -2.96331 0.00001 0.00000 -0.00081 -0.00081 -2.96412 D20 2.96762 -0.00001 0.00000 -0.00025 -0.00025 2.96737 D21 0.00262 0.00000 0.00000 -0.00023 -0.00023 0.00239 D22 -1.04393 0.00004 0.00000 0.00041 0.00041 -1.04352 D23 0.60984 -0.00007 0.00000 -0.00032 -0.00032 0.60952 D24 -2.95179 0.00001 0.00000 0.00010 0.00010 -2.95168 D25 1.91888 0.00003 0.00000 0.00042 0.00042 1.91929 D26 -2.71054 -0.00007 0.00000 -0.00032 -0.00032 -2.71086 D27 0.01102 0.00000 0.00000 0.00011 0.00011 0.01113 D28 0.89399 0.00001 0.00000 0.00166 0.00166 0.89566 D29 -1.24537 0.00001 0.00000 0.00266 0.00266 -1.24271 D30 3.02611 0.00001 0.00000 0.00263 0.00263 3.02874 D31 -1.22714 0.00004 0.00000 0.00199 0.00199 -1.22515 D32 2.91668 0.00005 0.00000 0.00299 0.00299 2.91967 D33 0.90497 0.00004 0.00000 0.00297 0.00297 0.90794 D34 3.04839 0.00002 0.00000 0.00191 0.00191 3.05030 D35 0.90902 0.00002 0.00000 0.00291 0.00291 0.91193 D36 -1.10268 0.00002 0.00000 0.00288 0.00288 -1.09980 D37 0.01243 -0.00002 0.00000 -0.00170 -0.00170 0.01073 D38 -1.78804 -0.00005 0.00000 -0.00177 -0.00177 -1.78981 D39 1.79232 -0.00001 0.00000 -0.00032 -0.00032 1.79200 D40 0.00778 0.00000 0.00000 -0.00132 -0.00132 0.00647 D41 -2.24712 0.00001 0.00000 -0.00141 -0.00141 -2.24853 D42 1.33324 0.00005 0.00000 0.00004 0.00004 1.33329 D43 1.81672 -0.00005 0.00000 -0.00284 -0.00284 1.81388 D44 2.27115 -0.00008 0.00000 -0.00282 -0.00282 2.26833 D45 0.01625 -0.00007 0.00000 -0.00291 -0.00291 0.01334 D46 -2.68657 -0.00003 0.00000 -0.00146 -0.00146 -2.68803 D47 -1.77512 -0.00003 0.00000 -0.00305 -0.00305 -1.77817 D48 -1.32069 -0.00007 0.00000 -0.00303 -0.00303 -1.32372 D49 2.70760 -0.00006 0.00000 -0.00312 -0.00312 2.70448 D50 0.00478 -0.00002 0.00000 -0.00167 -0.00167 0.00310 D51 -2.04875 0.00002 0.00000 0.00054 0.00054 -2.04821 D52 0.23120 -0.00002 0.00000 -0.00021 -0.00021 0.23099 D53 2.15814 0.00002 0.00000 0.00035 0.00035 2.15849 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006060 0.001800 NO RMS Displacement 0.001217 0.001200 NO Predicted change in Energy=-1.882960D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.530257 1.076337 -0.409689 2 6 0 -1.540442 0.173650 -0.681085 3 6 0 -2.066367 -0.646243 0.320956 4 6 0 -1.594996 -0.581999 1.618640 5 6 0 0.433177 -1.075902 1.280588 6 6 0 0.954082 -0.273595 0.281830 7 1 0 -1.269540 0.372519 2.060872 8 1 0 -1.889262 -1.349495 2.348082 9 1 0 -2.744837 -1.463160 0.027340 10 1 0 -1.826203 -0.026795 -1.726149 11 1 0 -0.473313 1.596241 0.558950 12 1 0 -0.006929 1.580648 -1.233787 13 1 0 1.085532 -0.674851 -0.733377 14 1 0 0.162328 -2.119021 1.061833 15 1 0 0.667520 -0.862869 2.334354 16 1 0 1.604596 0.575244 0.539761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381656 0.000000 3 C 2.420901 1.397465 0.000000 4 C 2.828050 2.421304 1.382136 0.000000 5 C 2.901271 3.050362 2.711681 2.114640 0.000000 6 C 2.122210 2.711067 3.043601 2.894818 1.382952 7 H 2.673121 2.762475 2.167975 1.101179 2.367702 8 H 3.916230 3.408445 2.152943 1.098967 2.570625 9 H 3.397706 2.152111 1.101765 2.151933 3.438077 10 H 2.151614 1.101815 2.152217 3.398429 3.904598 11 H 1.100820 2.167998 2.761013 2.669427 2.912530 12 H 1.098789 2.153319 3.408453 3.916035 3.684159 13 H 2.404622 2.760150 3.323688 3.567329 2.154638 14 H 3.585437 3.345673 2.772192 2.400137 1.099686 15 H 3.567207 3.878446 3.402181 2.389585 1.100329 16 H 2.389591 3.397500 3.875032 3.569395 2.155767 6 7 8 9 10 6 C 0.000000 7 H 2.920094 0.000000 8 H 3.675807 1.852532 0.000000 9 H 3.893820 3.111507 2.476040 0.000000 10 H 3.438441 3.848488 4.284025 2.445763 0.000000 11 H 2.368658 2.094574 3.726024 3.847384 3.112272 12 H 2.580476 3.729416 4.995868 4.283847 2.477105 13 H 1.099513 3.801470 4.335888 3.983949 3.143847 14 H 2.154269 3.042383 2.540792 3.154669 4.013042 15 H 2.154580 2.313694 2.602715 4.162553 4.837909 16 H 1.100102 3.258149 4.379690 4.830656 4.155379 11 12 13 14 15 11 H 0.000000 12 H 1.852475 0.000000 13 H 3.042691 2.555613 0.000000 14 H 3.802644 4.357300 2.482078 0.000000 15 H 3.240491 4.376904 3.101783 1.858076 0.000000 16 H 2.315277 2.598715 1.858237 3.100284 2.483313 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 0.425878 -1.403329 0.513430 2 6 0 1.276107 -0.663096 -0.285406 3 6 0 1.233614 0.733722 -0.287404 4 6 0 0.340257 1.423423 0.510420 5 6 0 -1.476503 0.650828 -0.247329 6 6 0 -1.433948 -0.731436 -0.256883 7 1 0 0.060979 1.050785 1.508289 8 1 0 0.196531 2.503423 0.366647 9 1 0 1.805889 1.274359 -1.058184 10 1 0 1.882092 -1.170212 -1.053268 11 1 0 0.116462 -1.043053 1.506540 12 1 0 0.346141 -2.490200 0.373104 13 1 0 -1.256794 -1.269645 -1.199156 14 1 0 -1.345603 1.210802 -1.184669 15 1 0 -2.036466 1.177586 0.539875 16 1 0 -1.961660 -1.304519 0.519853 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3778903 3.8586605 2.4543461 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2040551573 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000125 0.000054 0.003675 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111659330545 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 1.0052 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 0.000434428 -0.000110624 0.000267305 2 6 -0.000306079 -0.000143773 0.000133184 3 6 0.000044662 0.000114617 -0.000241122 4 6 0.000100523 0.000110259 0.000268106 5 6 -0.000072167 -0.000045834 0.000105024 6 6 -0.000183486 0.000429916 -0.000322179 7 1 -0.000016358 -0.000178954 -0.000127405 8 1 -0.000041010 0.000011405 0.000016738 9 1 -0.000001264 -0.000033477 -0.000009834 10 1 0.000035119 -0.000047466 -0.000017722 11 1 -0.000093364 0.000043985 -0.000078199 12 1 -0.000018293 -0.000017161 -0.000037190 13 1 0.000133159 -0.000053843 -0.000014872 14 1 -0.000128132 -0.000004339 -0.000011671 15 1 0.000061489 -0.000045572 0.000002385 16 1 0.000050773 -0.000029139 0.000067451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434428 RMS 0.000147071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222365 RMS 0.000053873 Search for a saddle point. Step number 33 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 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 --- -0.03124 0.00184 0.01121 0.01703 0.01788 Eigenvalues --- 0.02245 0.03038 0.04265 0.04871 0.05307 Eigenvalues --- 0.05577 0.05748 0.06190 0.06845 0.07353 Eigenvalues --- 0.07430 0.07855 0.08526 0.08727 0.09343 Eigenvalues --- 0.10287 0.10712 0.11627 0.14931 0.15491 Eigenvalues --- 0.15947 0.16231 0.18567 0.36987 0.37000 Eigenvalues --- 0.37002 0.37082 0.37182 0.37230 0.37231 Eigenvalues --- 0.37513 0.40771 0.48526 0.49957 0.57280 Eigenvalues --- 0.59413 0.659941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D4 D26 D49 1 0.43920 0.41227 0.25673 -0.24013 0.22177 D23 A39 A4 D3 A38 1 -0.20743 0.19258 -0.18804 0.18736 -0.16214 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01910 -0.07979 -0.00026 -0.03124 2 R2 -0.12679 0.43920 0.00009 0.00184 3 R3 0.01376 0.01094 0.00014 0.01121 4 R4 0.00121 -0.00137 0.00001 0.01703 5 R5 -0.03725 0.06278 -0.00001 0.01788 6 R6 0.00133 0.00254 -0.00001 0.02245 7 R7 -0.00624 -0.08433 0.00008 0.03038 8 R8 0.00133 0.00234 -0.00004 0.04265 9 R9 -0.16842 0.41227 -0.00004 0.04871 10 R10 0.02165 0.01164 -0.00001 0.05307 11 R11 0.00122 -0.00234 -0.00003 0.05577 12 R12 0.03504 -0.08005 0.00004 0.05748 13 R13 0.23650 0.08518 -0.00002 0.06190 14 R14 0.00043 -0.00607 0.00010 0.06845 15 R15 0.00045 -0.00271 -0.00006 0.07353 16 R16 0.25613 0.04341 -0.00002 0.07430 17 R17 0.00042 -0.00327 -0.00004 0.07855 18 R18 0.00044 -0.00402 0.00003 0.08526 19 A1 -0.07248 0.00549 -0.00001 0.08727 20 A2 0.09275 0.04462 -0.00003 0.09343 21 A3 -0.06190 0.02920 -0.00001 0.10287 22 A4 0.19443 -0.18804 0.00010 0.10712 23 A5 0.00457 0.01463 0.00012 0.11627 24 A6 -0.07348 -0.01047 -0.00013 0.14931 25 A7 0.03937 0.01463 -0.00006 0.15491 26 A8 -0.01931 0.00260 -0.00001 0.15947 27 A9 -0.01890 -0.02731 0.00006 0.16231 28 A10 0.01275 0.01705 -0.00005 0.18567 29 A11 -0.00618 -0.02632 0.00005 0.36987 30 A12 -0.00671 0.00469 0.00000 0.37000 31 A13 -0.04606 0.02019 -0.00001 0.37002 32 A14 0.08011 0.01697 0.00003 0.37082 33 A15 -0.05301 0.02242 -0.00003 0.37182 34 A16 0.20226 -0.15339 0.00001 0.37230 35 A17 -0.04622 -0.02368 0.00000 0.37231 36 A18 -0.06549 0.02112 0.00002 0.37513 37 A19 0.00943 -0.05036 0.00009 0.40771 38 A20 0.06758 -0.02260 0.00032 0.48526 39 A21 0.04072 -0.06843 0.00000 0.49957 40 A22 0.06189 -0.03936 -0.00011 0.57280 41 A23 -0.00655 0.04363 -0.00005 0.59413 42 A24 -0.03600 0.00539 0.00011 0.65994 43 A25 0.03203 -0.03407 0.000001000.00000 44 A26 0.00130 -0.07391 0.000001000.00000 45 A27 -0.00754 0.01239 0.000001000.00000 46 A28 0.03082 0.00727 0.000001000.00000 47 A29 0.05949 -0.09853 0.000001000.00000 48 A30 0.03314 -0.07989 0.000001000.00000 49 A31 0.09790 0.02046 0.000001000.00000 50 A32 -0.01673 0.03871 0.000001000.00000 51 A33 -0.02816 0.02281 0.000001000.00000 52 A34 0.01866 -0.10553 0.000001000.00000 53 A35 -0.01498 -0.08523 0.000001000.00000 54 A36 -0.00699 0.00881 0.000001000.00000 55 A37 -0.28128 0.14921 0.000001000.00000 56 A38 0.14421 -0.16214 0.000001000.00000 57 A39 -0.17017 0.19258 0.000001000.00000 58 D1 -0.00167 -0.02344 0.000001000.00000 59 D2 -0.00732 0.04593 0.000001000.00000 60 D3 -0.20678 0.18736 0.000001000.00000 61 D4 -0.21243 0.25673 0.000001000.00000 62 D5 -0.06788 0.00896 0.000001000.00000 63 D6 -0.07353 0.07833 0.000001000.00000 64 D7 0.01997 0.01608 0.000001000.00000 65 D8 0.03551 0.01688 0.000001000.00000 66 D9 0.02941 0.02380 0.000001000.00000 67 D10 0.14313 0.02868 0.000001000.00000 68 D11 0.15866 0.02948 0.000001000.00000 69 D12 0.15257 0.03641 0.000001000.00000 70 D13 0.11072 -0.02207 0.000001000.00000 71 D14 0.12626 -0.02128 0.000001000.00000 72 D15 0.12016 -0.01435 0.000001000.00000 73 D16 0.04195 -0.10506 0.000001000.00000 74 D17 -0.09010 0.07244 0.000001000.00000 75 D18 -0.00517 0.02846 0.000001000.00000 76 D19 -0.00353 0.05774 0.000001000.00000 77 D20 0.00028 -0.03718 0.000001000.00000 78 D21 0.00192 -0.00790 0.000001000.00000 79 D22 -0.01599 -0.04123 0.000001000.00000 80 D23 0.21351 -0.20743 0.000001000.00000 81 D24 0.09123 -0.03451 0.000001000.00000 82 D25 -0.01756 -0.07393 0.000001000.00000 83 D26 0.21193 -0.24013 0.000001000.00000 84 D27 0.08966 -0.06721 0.000001000.00000 85 D28 0.00915 -0.01467 0.000001000.00000 86 D29 -0.01589 -0.03971 0.000001000.00000 87 D30 -0.01023 -0.05029 0.000001000.00000 88 D31 -0.10641 -0.00488 0.000001000.00000 89 D32 -0.13145 -0.02993 0.000001000.00000 90 D33 -0.12579 -0.04050 0.000001000.00000 91 D34 -0.07977 0.00863 0.000001000.00000 92 D35 -0.10481 -0.01641 0.000001000.00000 93 D36 -0.09915 -0.02699 0.000001000.00000 94 D37 -0.00448 0.00495 0.000001000.00000 95 D38 -0.09193 0.10466 0.000001000.00000 96 D39 0.04388 -0.07931 0.000001000.00000 97 D40 0.00223 0.01761 0.000001000.00000 98 D41 -0.09633 0.11473 0.000001000.00000 99 D42 0.03948 -0.06924 0.000001000.00000 100 D43 0.08383 -0.03549 0.000001000.00000 101 D44 0.09494 -0.03291 0.000001000.00000 102 D45 -0.00361 0.06421 0.000001000.00000 103 D46 0.13220 -0.11976 0.000001000.00000 104 D47 -0.04403 0.12207 0.000001000.00000 105 D48 -0.03292 0.12465 0.000001000.00000 106 D49 -0.13147 0.22177 0.000001000.00000 107 D50 0.00433 0.03781 0.000001000.00000 108 D51 0.11173 0.02187 0.000001000.00000 109 D52 0.18274 0.02076 0.000001000.00000 110 D53 0.16582 0.00390 0.000001000.00000 RFO step: Lambda0=2.104096552D-06 Lambda=-7.59342414D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00439422 RMS(Int)= 0.00001309 Iteration 2 RMS(Cart)= 0.00001449 RMS(Int)= 0.00000500 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61095 0.00022 0.00000 -0.00004 -0.00004 2.61091 R2 4.01040 -0.00022 0.00000 0.00153 0.00153 4.01192 R3 2.08025 -0.00005 0.00000 -0.00012 -0.00012 2.08013 R4 2.07641 0.00001 0.00000 0.00012 0.00012 2.07653 R5 2.64083 -0.00016 0.00000 -0.00044 -0.00043 2.64040 R6 2.08213 0.00002 0.00000 0.00012 0.00012 2.08225 R7 2.61186 0.00013 0.00000 -0.00050 -0.00049 2.61137 R8 2.08203 0.00003 0.00000 0.00017 0.00017 2.08220 R9 3.99609 -0.00001 0.00000 0.00682 0.00682 4.00291 R10 2.08093 -0.00016 0.00000 -0.00056 -0.00056 2.08037 R11 2.07675 0.00001 0.00000 -0.00006 -0.00006 2.07668 R12 2.61340 0.00022 0.00000 -0.00004 -0.00004 2.61336 R13 4.47431 -0.00005 0.00000 0.00116 0.00116 4.47546 R14 2.07811 0.00004 0.00000 0.00019 0.00019 2.07830 R15 2.07932 0.00001 0.00000 -0.00014 -0.00014 2.07918 R16 4.47611 -0.00003 0.00000 0.00049 0.00048 4.47660 R17 2.07778 0.00005 0.00000 0.00029 0.00029 2.07807 R18 2.07889 0.00002 0.00000 0.00006 0.00006 2.07895 A1 1.73129 -0.00001 0.00000 0.00169 0.00168 1.73297 A2 2.11674 -0.00004 0.00000 0.00004 0.00004 2.11678 A3 2.09528 0.00001 0.00000 -0.00019 -0.00018 2.09510 A4 1.54831 0.00010 0.00000 -0.00044 -0.00044 1.54788 A5 1.77544 -0.00003 0.00000 -0.00074 -0.00073 1.77470 A6 2.00264 0.00001 0.00000 -0.00010 -0.00010 2.00254 A7 2.11487 0.00003 0.00000 0.00036 0.00036 2.11523 A8 2.08839 -0.00001 0.00000 -0.00021 -0.00021 2.08818 A9 2.06663 -0.00002 0.00000 -0.00076 -0.00076 2.06587 A10 2.11485 0.00002 0.00000 0.00019 0.00019 2.11504 A11 2.06653 -0.00001 0.00000 -0.00050 -0.00050 2.06603 A12 2.08828 -0.00001 0.00000 -0.00006 -0.00006 2.08822 A13 1.73772 -0.00007 0.00000 -0.00258 -0.00259 1.73513 A14 2.11548 0.00000 0.00000 0.00035 0.00035 2.11583 A15 2.09372 0.00000 0.00000 0.00051 0.00051 2.09423 A16 1.55399 0.00001 0.00000 -0.00249 -0.00249 1.55149 A17 1.77196 0.00006 0.00000 0.00130 0.00130 1.77326 A18 2.00197 0.00001 0.00000 0.00068 0.00068 2.00266 A19 1.91900 0.00004 0.00000 -0.00062 -0.00064 1.91836 A20 1.58792 -0.00004 0.00000 -0.00115 -0.00113 1.58679 A21 1.57675 -0.00001 0.00000 -0.00170 -0.00169 1.57505 A22 1.72539 0.00004 0.00000 -0.00413 -0.00414 1.72125 A23 2.09371 0.00002 0.00000 0.00111 0.00111 2.09482 A24 2.09335 -0.00002 0.00000 0.00012 0.00012 2.09347 A25 2.05862 -0.00007 0.00000 -0.00046 -0.00047 2.05815 A26 1.28608 0.00002 0.00000 0.00171 0.00172 1.28780 A27 2.01154 0.00000 0.00000 0.00025 0.00025 2.01179 A28 1.91867 -0.00004 0.00000 0.00009 0.00008 1.91875 A29 1.58569 0.00005 0.00000 -0.00215 -0.00213 1.58356 A30 1.56997 0.00005 0.00000 0.00217 0.00217 1.57214 A31 1.71782 -0.00003 0.00000 0.00361 0.00360 1.72142 A32 2.09455 -0.00001 0.00000 0.00083 0.00083 2.09538 A33 2.09560 -0.00002 0.00000 -0.00094 -0.00093 2.09466 A34 2.05800 0.00004 0.00000 -0.00312 -0.00313 2.05487 A35 1.28680 0.00005 0.00000 -0.00124 -0.00123 1.28557 A36 2.01239 0.00000 0.00000 0.00006 0.00006 2.01244 A37 2.73088 0.00001 0.00000 0.00319 0.00318 2.73406 A38 5.18766 0.00000 0.00000 -0.00224 -0.00224 5.18542 A39 1.11007 -0.00009 0.00000 0.00053 0.00053 1.11060 D1 1.04168 0.00006 0.00000 0.00003 0.00002 1.04170 D2 -1.92269 0.00008 0.00000 0.00413 0.00413 -1.91856 D3 -0.60088 -0.00004 0.00000 -0.00051 -0.00051 -0.60139 D4 2.71794 -0.00002 0.00000 0.00360 0.00360 2.72154 D5 2.95035 0.00001 0.00000 0.00020 0.00019 2.95054 D6 -0.01402 0.00003 0.00000 0.00430 0.00430 -0.00972 D7 -0.91345 0.00002 0.00000 0.00836 0.00836 -0.90508 D8 1.22477 0.00003 0.00000 0.00835 0.00835 1.23313 D9 -3.04599 0.00003 0.00000 0.00843 0.00843 -3.03756 D10 1.20710 0.00000 0.00000 0.00845 0.00845 1.21556 D11 -2.93786 0.00000 0.00000 0.00844 0.00844 -2.92942 D12 -0.92544 0.00001 0.00000 0.00852 0.00852 -0.91692 D13 -3.06863 0.00003 0.00000 0.00820 0.00820 -3.06043 D14 -0.93042 0.00003 0.00000 0.00819 0.00819 -0.92222 D15 1.08201 0.00004 0.00000 0.00827 0.00827 1.09028 D16 1.74504 0.00004 0.00000 0.00172 0.00171 1.74675 D17 -1.78590 -0.00001 0.00000 0.00102 0.00102 -1.78488 D18 0.00086 0.00001 0.00000 -0.00040 -0.00040 0.00046 D19 -2.96412 0.00001 0.00000 0.00201 0.00201 -2.96211 D20 2.96737 -0.00001 0.00000 -0.00440 -0.00440 2.96297 D21 0.00239 -0.00001 0.00000 -0.00200 -0.00200 0.00040 D22 -1.04352 0.00001 0.00000 -0.00122 -0.00121 -1.04473 D23 0.60952 -0.00002 0.00000 -0.00571 -0.00571 0.60381 D24 -2.95168 -0.00001 0.00000 -0.00126 -0.00125 -2.95294 D25 1.91929 0.00001 0.00000 -0.00369 -0.00369 1.91560 D26 -2.71086 -0.00002 0.00000 -0.00818 -0.00819 -2.71905 D27 0.01113 -0.00002 0.00000 -0.00373 -0.00373 0.00739 D28 0.89566 0.00002 0.00000 0.00858 0.00858 0.90423 D29 -1.24271 0.00001 0.00000 0.00802 0.00802 -1.23469 D30 3.02874 0.00001 0.00000 0.00783 0.00783 3.03657 D31 -1.22515 0.00003 0.00000 0.00890 0.00890 -1.21625 D32 2.91967 0.00001 0.00000 0.00835 0.00834 2.92801 D33 0.90794 0.00001 0.00000 0.00815 0.00815 0.91609 D34 3.05030 0.00002 0.00000 0.00864 0.00864 3.05894 D35 0.91193 0.00000 0.00000 0.00809 0.00809 0.92002 D36 -1.09980 0.00000 0.00000 0.00789 0.00789 -1.09191 D37 0.01073 -0.00002 0.00000 -0.00995 -0.00995 0.00078 D38 -1.78981 -0.00004 0.00000 -0.00772 -0.00773 -1.79754 D39 1.79200 0.00001 0.00000 -0.00762 -0.00763 1.78437 D40 0.00647 0.00001 0.00000 -0.00602 -0.00602 0.00045 D41 -2.24853 -0.00001 0.00000 -0.00554 -0.00553 -2.25406 D42 1.33329 0.00004 0.00000 -0.00544 -0.00543 1.32785 D43 1.81388 -0.00003 0.00000 -0.01125 -0.01125 1.80263 D44 2.26833 -0.00004 0.00000 -0.00951 -0.00951 2.25882 D45 0.01334 -0.00005 0.00000 -0.00903 -0.00903 0.00431 D46 -2.68803 0.00000 0.00000 -0.00892 -0.00893 -2.69696 D47 -1.77817 -0.00003 0.00000 -0.00746 -0.00745 -1.78562 D48 -1.32372 -0.00004 0.00000 -0.00571 -0.00571 -1.32943 D49 2.70448 -0.00005 0.00000 -0.00523 -0.00523 2.69925 D50 0.00310 0.00000 0.00000 -0.00513 -0.00513 -0.00202 D51 -2.04821 0.00002 0.00000 0.00719 0.00720 -2.04101 D52 0.23099 0.00001 0.00000 0.00923 0.00922 0.24021 D53 2.15849 0.00003 0.00000 0.00909 0.00909 2.16758 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.018035 0.001800 NO RMS Displacement 0.004395 0.001200 NO Predicted change in Energy=-2.761749D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.531166 1.075385 -0.411118 2 6 0 -1.541553 0.172315 -0.680364 3 6 0 -2.067644 -0.645402 0.323049 4 6 0 -1.596249 -0.579337 1.620354 5 6 0 0.433515 -1.078745 1.277373 6 6 0 0.955895 -0.271111 0.283722 7 1 0 -1.265223 0.374370 2.059457 8 1 0 -1.891547 -1.344538 2.351738 9 1 0 -2.744791 -1.463822 0.030228 10 1 0 -1.824779 -0.033094 -1.725222 11 1 0 -0.474163 1.597705 0.556147 12 1 0 -0.008126 1.577898 -1.236578 13 1 0 1.092359 -0.667198 -0.733017 14 1 0 0.157824 -2.119396 1.052490 15 1 0 0.667458 -0.872412 2.332485 16 1 0 1.603280 0.578092 0.548376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381633 0.000000 3 C 2.420925 1.397237 0.000000 4 C 2.828319 2.421007 1.381875 0.000000 5 C 2.902049 3.049389 2.711884 2.118251 0.000000 6 C 2.123019 2.713547 3.046873 2.897418 1.382930 7 H 2.670956 2.761124 2.167702 1.100885 2.368314 8 H 3.916636 3.408370 2.152994 1.098934 2.575038 9 H 3.397425 2.151666 1.101854 2.151735 3.435882 10 H 2.151517 1.101879 2.151585 3.397570 3.899853 11 H 1.100758 2.167952 2.761349 2.670417 2.916750 12 H 1.098851 2.153239 3.408389 3.916358 3.684121 13 H 2.403341 2.764967 3.331872 3.574170 2.155253 14 H 3.580989 3.338053 2.767209 2.402295 1.099787 15 H 3.571831 3.879232 3.401492 2.391107 1.100256 16 H 2.392445 3.400652 3.876003 3.567320 2.155202 6 7 8 9 10 6 C 0.000000 7 H 2.916033 0.000000 8 H 3.679248 1.852661 0.000000 9 H 3.896395 3.112209 2.476220 0.000000 10 H 3.438700 3.847457 4.283217 2.444383 0.000000 11 H 2.368915 2.093386 3.726918 3.847764 3.112605 12 H 2.580598 3.727281 4.996391 4.283246 2.476751 13 H 1.099667 3.800128 4.344906 3.992603 3.145831 14 H 2.155012 3.042682 2.547228 3.146421 3.999881 15 H 2.154574 2.316088 2.602264 4.158557 4.835357 16 H 1.100134 3.248566 4.377493 4.831523 4.158652 11 12 13 14 15 11 H 0.000000 12 H 1.852416 0.000000 13 H 3.040678 2.550509 0.000000 14 H 3.802973 4.351707 2.484003 0.000000 15 H 3.249639 4.381626 3.101606 1.858247 0.000000 16 H 2.314183 2.604286 1.858428 3.101599 2.482494 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 0.408589 -1.408887 0.512087 2 6 0 1.267394 -0.678494 -0.286593 3 6 0 1.243419 0.718538 -0.286663 4 6 0 0.360173 1.419018 0.512576 5 6 0 -1.467785 0.669215 -0.251198 6 6 0 -1.445717 -0.713538 -0.252927 7 1 0 0.072459 1.046628 1.507812 8 1 0 0.231313 2.501207 0.371450 9 1 0 1.820557 1.252126 -1.058853 10 1 0 1.862871 -1.191891 -1.058583 11 1 0 0.105429 -1.046498 1.506289 12 1 0 0.314837 -2.494485 0.370100 13 1 0 -1.279368 -1.260550 -1.192274 14 1 0 -1.322986 1.223070 -1.190245 15 1 0 -2.021591 1.208711 0.531622 16 1 0 -1.979958 -1.273432 0.528994 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3767898 3.8551062 2.4530606 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1892958831 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000096 -0.000202 0.006508 Ang= 0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111655406204 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 1.0052 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 -0.000305149 0.000106538 -0.000069087 2 6 0.000567305 0.000366845 -0.000406677 3 6 -0.000022464 -0.000422294 0.000633963 4 6 -0.000504981 0.000098287 -0.000039266 5 6 0.000606715 0.000133135 -0.000446107 6 6 -0.000057057 -0.000428563 0.000278439 7 1 0.000007564 -0.000078022 -0.000010297 8 1 0.000037745 0.000006425 -0.000011340 9 1 -0.000073957 0.000035984 0.000039377 10 1 -0.000041296 0.000074806 -0.000018564 11 1 -0.000032957 -0.000000602 -0.000036456 12 1 -0.000000360 -0.000052674 0.000000239 13 1 -0.000009698 0.000015461 0.000092561 14 1 -0.000061151 0.000136023 -0.000009825 15 1 -0.000087571 0.000001036 0.000017018 16 1 -0.000022687 0.000007615 -0.000013978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633963 RMS 0.000228046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000626856 RMS 0.000091348 Search for a saddle point. Step number 34 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 24 25 27 28 29 30 31 32 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 --- -0.03534 0.00177 0.01078 0.01723 0.01794 Eigenvalues --- 0.02247 0.03099 0.04280 0.04859 0.05312 Eigenvalues --- 0.05577 0.05736 0.06193 0.06842 0.07344 Eigenvalues --- 0.07425 0.07849 0.08523 0.08737 0.09343 Eigenvalues --- 0.10284 0.10698 0.11589 0.14917 0.15479 Eigenvalues --- 0.15940 0.16228 0.18562 0.36987 0.37000 Eigenvalues --- 0.37002 0.37082 0.37181 0.37230 0.37231 Eigenvalues --- 0.37513 0.40809 0.48568 0.49952 0.57321 Eigenvalues --- 0.59387 0.660261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R9 R2 D26 D4 D23 1 0.42989 0.42288 -0.26214 0.25916 -0.22580 D49 D3 A39 A4 A38 1 0.19569 0.18441 0.17832 -0.17210 -0.16279 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01935 -0.08075 0.00031 -0.03534 2 R2 -0.12706 0.42288 0.00003 0.00177 3 R3 0.01415 0.01076 0.00005 0.01078 4 R4 0.00122 -0.00172 -0.00002 0.01723 5 R5 -0.03714 0.07153 -0.00002 0.01794 6 R6 0.00134 0.00254 0.00000 0.02247 7 R7 -0.00638 -0.08813 -0.00013 0.03099 8 R8 0.00134 0.00221 0.00005 0.04280 9 R9 -0.16802 0.42989 -0.00003 0.04859 10 R10 0.02109 0.00989 -0.00006 0.05312 11 R11 0.00122 -0.00383 0.00001 0.05577 12 R12 0.03501 -0.08431 0.00002 0.05736 13 R13 0.23705 0.09308 0.00000 0.06193 14 R14 0.00044 -0.00738 -0.00002 0.06842 15 R15 0.00046 -0.00379 0.00004 0.07344 16 R16 0.25612 0.05850 -0.00007 0.07425 17 R17 0.00043 -0.00411 -0.00002 0.07849 18 R18 0.00045 -0.00432 0.00003 0.08523 19 A1 -0.07268 0.00607 -0.00013 0.08737 20 A2 0.09277 0.03726 0.00005 0.09343 21 A3 -0.06200 0.02961 0.00005 0.10284 22 A4 0.19443 -0.17210 -0.00007 0.10698 23 A5 0.00470 0.01230 0.00010 0.11589 24 A6 -0.07345 -0.00899 -0.00003 0.14917 25 A7 0.03964 0.01077 -0.00004 0.15479 26 A8 -0.01943 0.00360 0.00003 0.15940 27 A9 -0.01904 -0.02553 0.00006 0.16228 28 A10 0.01263 0.01362 -0.00001 0.18562 29 A11 -0.00611 -0.02448 -0.00011 0.36987 30 A12 -0.00667 0.00563 -0.00005 0.37000 31 A13 -0.04617 0.00388 0.00003 0.37002 32 A14 0.08053 0.01516 -0.00006 0.37082 33 A15 -0.05282 0.02803 0.00003 0.37181 34 A16 0.20232 -0.15695 0.00000 0.37230 35 A17 -0.04621 -0.01319 -0.00001 0.37231 36 A18 -0.06559 0.02052 -0.00003 0.37513 37 A19 0.00933 -0.04668 -0.00042 0.40809 38 A20 0.06746 -0.03447 -0.00067 0.48568 39 A21 0.04066 -0.07119 -0.00021 0.49952 40 A22 0.06167 -0.04890 -0.00023 0.57321 41 A23 -0.00645 0.03771 -0.00005 0.59387 42 A24 -0.03572 0.01418 0.00003 0.66026 43 A25 0.03258 -0.04248 0.000001000.00000 44 A26 0.00088 -0.05943 0.000001000.00000 45 A27 -0.00740 0.01356 0.000001000.00000 46 A28 0.03095 0.00214 0.000001000.00000 47 A29 0.05940 -0.09450 0.000001000.00000 48 A30 0.03315 -0.06803 0.000001000.00000 49 A31 0.09810 0.01923 0.000001000.00000 50 A32 -0.01668 0.03197 0.000001000.00000 51 A33 -0.02827 0.02509 0.000001000.00000 52 A34 0.01807 -0.10316 0.000001000.00000 53 A35 -0.01456 -0.07331 0.000001000.00000 54 A36 -0.00696 0.00911 0.000001000.00000 55 A37 -0.28094 0.15988 0.000001000.00000 56 A38 0.14465 -0.16279 0.000001000.00000 57 A39 -0.17032 0.17832 0.000001000.00000 58 D1 -0.00162 -0.00861 0.000001000.00000 59 D2 -0.00714 0.06614 0.000001000.00000 60 D3 -0.20685 0.18441 0.000001000.00000 61 D4 -0.21237 0.25916 0.000001000.00000 62 D5 -0.06799 0.02155 0.000001000.00000 63 D6 -0.07352 0.09631 0.000001000.00000 64 D7 0.01992 0.02731 0.000001000.00000 65 D8 0.03536 0.02133 0.000001000.00000 66 D9 0.02933 0.02872 0.000001000.00000 67 D10 0.14341 0.03500 0.000001000.00000 68 D11 0.15885 0.02903 0.000001000.00000 69 D12 0.15282 0.03642 0.000001000.00000 70 D13 0.11084 -0.01075 0.000001000.00000 71 D14 0.12628 -0.01673 0.000001000.00000 72 D15 0.12025 -0.00934 0.000001000.00000 73 D16 0.04179 -0.09523 0.000001000.00000 74 D17 -0.09026 0.06740 0.000001000.00000 75 D18 -0.00522 0.02421 0.000001000.00000 76 D19 -0.00353 0.05711 0.000001000.00000 77 D20 0.00009 -0.04674 0.000001000.00000 78 D21 0.00179 -0.01383 0.000001000.00000 79 D22 -0.01597 -0.04487 0.000001000.00000 80 D23 0.21306 -0.22580 0.000001000.00000 81 D24 0.09108 -0.04204 0.000001000.00000 82 D25 -0.01759 -0.08121 0.000001000.00000 83 D26 0.21144 -0.26214 0.000001000.00000 84 D27 0.08946 -0.07838 0.000001000.00000 85 D28 0.00891 0.01487 0.000001000.00000 86 D29 -0.01607 0.00051 0.000001000.00000 87 D30 -0.01029 -0.01123 0.000001000.00000 88 D31 -0.10628 0.02782 0.000001000.00000 89 D32 -0.13125 0.01345 0.000001000.00000 90 D33 -0.12548 0.00172 0.000001000.00000 91 D34 -0.07971 0.04195 0.000001000.00000 92 D35 -0.10468 0.02759 0.000001000.00000 93 D36 -0.09891 0.01585 0.000001000.00000 94 D37 -0.00463 -0.01952 0.000001000.00000 95 D38 -0.09210 0.08204 0.000001000.00000 96 D39 0.04375 -0.09115 0.000001000.00000 97 D40 0.00144 0.00054 0.000001000.00000 98 D41 -0.09689 0.10011 0.000001000.00000 99 D42 0.03895 -0.07308 0.000001000.00000 100 D43 0.08356 -0.07555 0.000001000.00000 101 D44 0.09442 -0.07355 0.000001000.00000 102 D45 -0.00391 0.02602 0.000001000.00000 103 D46 0.13194 -0.14717 0.000001000.00000 104 D47 -0.04421 0.09412 0.000001000.00000 105 D48 -0.03335 0.09611 0.000001000.00000 106 D49 -0.13168 0.19569 0.000001000.00000 107 D50 0.00416 0.02249 0.000001000.00000 108 D51 0.11188 0.02976 0.000001000.00000 109 D52 0.18276 0.02001 0.000001000.00000 110 D53 0.16615 0.00931 0.000001000.00000 RFO step: Lambda0=2.639239143D-06 Lambda=-3.45676115D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00150975 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61091 -0.00027 0.00000 0.00032 0.00032 2.61122 R2 4.01192 0.00011 0.00000 -0.00408 -0.00408 4.00784 R3 2.08013 -0.00005 0.00000 -0.00011 -0.00011 2.08003 R4 2.07653 -0.00002 0.00000 -0.00001 -0.00001 2.07652 R5 2.64040 0.00063 0.00000 0.00074 0.00074 2.64113 R6 2.08225 0.00001 0.00000 -0.00001 -0.00001 2.08224 R7 2.61137 -0.00026 0.00000 0.00010 0.00010 2.61147 R8 2.08220 0.00001 0.00000 -0.00004 -0.00004 2.08216 R9 4.00291 0.00023 0.00000 -0.00176 -0.00176 4.00115 R10 2.08037 -0.00007 0.00000 -0.00020 -0.00020 2.08017 R11 2.07668 -0.00002 0.00000 -0.00006 -0.00006 2.07663 R12 2.61336 -0.00041 0.00000 -0.00005 -0.00005 2.61331 R13 4.47546 0.00006 0.00000 0.00038 0.00038 4.47585 R14 2.07830 -0.00011 0.00000 -0.00024 -0.00024 2.07806 R15 2.07918 0.00000 0.00000 0.00003 0.00003 2.07921 R16 4.47660 0.00007 0.00000 0.00042 0.00042 4.47702 R17 2.07807 -0.00009 0.00000 -0.00021 -0.00021 2.07786 R18 2.07895 -0.00001 0.00000 0.00005 0.00005 2.07900 A1 1.73297 -0.00004 0.00000 0.00005 0.00005 1.73302 A2 2.11678 0.00002 0.00000 -0.00032 -0.00032 2.11646 A3 2.09510 -0.00002 0.00000 -0.00062 -0.00062 2.09448 A4 1.54788 0.00000 0.00000 0.00219 0.00219 1.55007 A5 1.77470 0.00001 0.00000 -0.00033 -0.00033 1.77438 A6 2.00254 0.00001 0.00000 0.00023 0.00023 2.00277 A7 2.11523 -0.00001 0.00000 -0.00008 -0.00008 2.11514 A8 2.08818 -0.00002 0.00000 -0.00002 -0.00002 2.08816 A9 2.06587 0.00004 0.00000 0.00048 0.00048 2.06635 A10 2.11504 -0.00002 0.00000 -0.00022 -0.00022 2.11482 A11 2.06603 0.00003 0.00000 0.00053 0.00053 2.06656 A12 2.08822 -0.00001 0.00000 0.00002 0.00002 2.08823 A13 1.73513 -0.00008 0.00000 -0.00116 -0.00116 1.73397 A14 2.11583 0.00002 0.00000 -0.00004 -0.00004 2.11578 A15 2.09423 0.00000 0.00000 0.00004 0.00004 2.09427 A16 1.55149 -0.00006 0.00000 0.00109 0.00109 1.55258 A17 1.77326 0.00006 0.00000 0.00061 0.00061 1.77387 A18 2.00266 0.00001 0.00000 -0.00017 -0.00017 2.00248 A19 1.91836 0.00010 0.00000 0.00073 0.00073 1.91909 A20 1.58679 -0.00005 0.00000 -0.00013 -0.00013 1.58666 A21 1.57505 -0.00008 0.00000 -0.00023 -0.00023 1.57482 A22 1.72125 0.00010 0.00000 -0.00030 -0.00031 1.72095 A23 2.09482 -0.00001 0.00000 -0.00074 -0.00074 2.09408 A24 2.09347 0.00002 0.00000 0.00056 0.00056 2.09403 A25 2.05815 -0.00007 0.00000 0.00014 0.00014 2.05829 A26 1.28780 -0.00005 0.00000 0.00102 0.00102 1.28883 A27 2.01179 0.00000 0.00000 0.00001 0.00001 2.01180 A28 1.91875 0.00005 0.00000 -0.00012 -0.00012 1.91863 A29 1.58356 -0.00001 0.00000 0.00088 0.00088 1.58443 A30 1.57214 -0.00003 0.00000 0.00138 0.00138 1.57352 A31 1.72142 0.00005 0.00000 0.00068 0.00068 1.72210 A32 2.09538 -0.00001 0.00000 -0.00057 -0.00057 2.09481 A33 2.09466 0.00000 0.00000 -0.00019 -0.00019 2.09447 A34 2.05487 -0.00002 0.00000 0.00065 0.00065 2.05552 A35 1.28557 -0.00002 0.00000 0.00073 0.00073 1.28630 A36 2.01244 0.00001 0.00000 -0.00011 -0.00011 2.01233 A37 2.73406 -0.00002 0.00000 -0.00115 -0.00115 2.73291 A38 5.18542 -0.00006 0.00000 0.00120 0.00120 5.18663 A39 1.11060 0.00002 0.00000 -0.00214 -0.00214 1.10845 D1 1.04170 -0.00001 0.00000 0.00100 0.00100 1.04270 D2 -1.91856 -0.00004 0.00000 -0.00154 -0.00154 -1.92009 D3 -0.60139 0.00002 0.00000 -0.00157 -0.00157 -0.60296 D4 2.72154 -0.00001 0.00000 -0.00410 -0.00410 2.71743 D5 2.95054 -0.00002 0.00000 0.00040 0.00040 2.95094 D6 -0.00972 -0.00006 0.00000 -0.00213 -0.00213 -0.01185 D7 -0.90508 -0.00002 0.00000 0.00177 0.00177 -0.90331 D8 1.23313 -0.00002 0.00000 0.00150 0.00150 1.23463 D9 -3.03756 -0.00002 0.00000 0.00141 0.00141 -3.03614 D10 1.21556 0.00000 0.00000 0.00184 0.00184 1.21739 D11 -2.92942 -0.00001 0.00000 0.00156 0.00156 -2.92785 D12 -0.91692 0.00000 0.00000 0.00148 0.00148 -0.91544 D13 -3.06043 0.00001 0.00000 0.00253 0.00253 -3.05790 D14 -0.92222 0.00000 0.00000 0.00226 0.00226 -0.91997 D15 1.09028 0.00001 0.00000 0.00217 0.00217 1.09245 D16 1.74675 -0.00005 0.00000 0.00137 0.00137 1.74813 D17 -1.78488 -0.00001 0.00000 -0.00068 -0.00068 -1.78556 D18 0.00046 -0.00001 0.00000 -0.00121 -0.00121 -0.00076 D19 -2.96211 -0.00003 0.00000 -0.00328 -0.00328 -2.96540 D20 2.96297 0.00002 0.00000 0.00124 0.00124 2.96421 D21 0.00040 0.00000 0.00000 -0.00083 -0.00083 -0.00043 D22 -1.04473 0.00007 0.00000 0.00074 0.00074 -1.04399 D23 0.60381 -0.00005 0.00000 0.00130 0.00130 0.60511 D24 -2.95294 0.00005 0.00000 0.00076 0.00076 -2.95218 D25 1.91560 0.00009 0.00000 0.00288 0.00289 1.91849 D26 -2.71905 -0.00003 0.00000 0.00345 0.00345 -2.71560 D27 0.00739 0.00007 0.00000 0.00291 0.00291 0.01030 D28 0.90423 0.00002 0.00000 0.00248 0.00248 0.90671 D29 -1.23469 0.00002 0.00000 0.00316 0.00316 -1.23153 D30 3.03657 0.00002 0.00000 0.00316 0.00316 3.03973 D31 -1.21625 0.00001 0.00000 0.00242 0.00242 -1.21383 D32 2.92801 0.00002 0.00000 0.00310 0.00310 2.93111 D33 0.91609 0.00002 0.00000 0.00310 0.00310 0.91918 D34 3.05894 0.00001 0.00000 0.00231 0.00231 3.06125 D35 0.92002 0.00002 0.00000 0.00300 0.00300 0.92301 D36 -1.09191 0.00002 0.00000 0.00299 0.00299 -1.08892 D37 0.00078 0.00000 0.00000 -0.00266 -0.00266 -0.00188 D38 -1.79754 -0.00003 0.00000 -0.00340 -0.00340 -1.80094 D39 1.78437 -0.00001 0.00000 -0.00110 -0.00110 1.78327 D40 0.00045 0.00000 0.00000 -0.00178 -0.00178 -0.00133 D41 -2.25406 -0.00001 0.00000 -0.00285 -0.00285 -2.25692 D42 1.32785 0.00001 0.00000 -0.00056 -0.00056 1.32730 D43 1.80263 0.00000 0.00000 -0.00270 -0.00270 1.79993 D44 2.25882 -0.00002 0.00000 -0.00236 -0.00236 2.25646 D45 0.00431 -0.00002 0.00000 -0.00344 -0.00344 0.00087 D46 -2.69696 -0.00001 0.00000 -0.00114 -0.00114 -2.69810 D47 -1.78562 0.00002 0.00000 -0.00314 -0.00314 -1.78875 D48 -1.32943 0.00001 0.00000 -0.00280 -0.00280 -1.33223 D49 2.69925 0.00000 0.00000 -0.00387 -0.00387 2.69537 D50 -0.00202 0.00001 0.00000 -0.00158 -0.00158 -0.00360 D51 -2.04101 -0.00002 0.00000 0.00163 0.00163 -2.03938 D52 0.24021 -0.00001 0.00000 0.00186 0.00186 0.24207 D53 2.16758 -0.00001 0.00000 0.00199 0.00199 2.16957 Item Value Threshold Converged? Maximum Force 0.000627 0.000450 NO RMS Force 0.000091 0.000300 YES Maximum Displacement 0.007346 0.001800 NO RMS Displacement 0.001510 0.001200 NO Predicted change in Energy=-4.085503D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.530325 1.074520 -0.411175 2 6 0 -1.540376 0.170807 -0.680382 3 6 0 -2.067283 -0.646099 0.323808 4 6 0 -1.595835 -0.579186 1.621108 5 6 0 0.432623 -1.078559 1.276104 6 6 0 0.955669 -0.269631 0.283892 7 1 0 -1.265443 0.374851 2.059712 8 1 0 -1.890971 -1.343945 2.352973 9 1 0 -2.746504 -1.463204 0.032207 10 1 0 -1.824202 -0.034019 -1.725185 11 1 0 -0.475467 1.598824 0.555077 12 1 0 -0.007283 1.576183 -1.237143 13 1 0 1.094412 -0.665491 -0.732506 14 1 0 0.156170 -2.118304 1.048603 15 1 0 0.666873 -0.875110 2.331722 16 1 0 1.603030 0.579075 0.550304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381800 0.000000 3 C 2.421356 1.397628 0.000000 4 C 2.828467 2.421244 1.381929 0.000000 5 C 2.899987 3.046552 2.709874 2.117319 0.000000 6 C 2.120858 2.711835 3.046565 2.897264 1.382905 7 H 2.671182 2.761401 2.167636 1.100781 2.368516 8 H 3.916739 3.408612 2.153041 1.098903 2.574716 9 H 3.398246 2.152329 1.101832 2.151775 3.435415 10 H 2.151650 1.101873 2.152232 3.398093 3.897699 11 H 1.100702 2.167861 2.761710 2.671212 2.917686 12 H 1.098846 2.153007 3.408622 3.916467 3.682063 13 H 2.402221 2.764818 3.333541 3.575525 2.154787 14 H 3.577198 3.332819 2.763414 2.401284 1.099660 15 H 3.571809 3.877971 3.399966 2.390060 1.100270 16 H 2.391885 3.400334 3.876023 3.566641 2.155085 6 7 8 9 10 6 C 0.000000 7 H 2.915858 0.000000 8 H 3.679484 1.852444 0.000000 9 H 3.897954 3.111714 2.476311 0.000000 10 H 3.437962 3.847704 4.283893 2.445738 0.000000 11 H 2.369138 2.094301 3.727730 3.847989 3.112050 12 H 2.578343 3.727656 4.996435 4.283976 2.476313 13 H 1.099555 3.801014 4.346608 3.996720 3.146820 14 H 2.154431 3.042884 2.547901 3.144476 3.994998 15 H 2.154905 2.317377 2.600543 4.157495 4.834395 16 H 1.100161 3.247793 4.376719 4.832989 4.159285 11 12 13 14 15 11 H 0.000000 12 H 1.852501 0.000000 13 H 3.041301 2.548233 0.000000 14 H 3.802575 4.347480 2.482602 0.000000 15 H 3.252962 4.381794 3.101004 1.858156 0.000000 16 H 2.315181 2.604285 1.858289 3.101219 2.482840 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 0.395920 -1.411980 0.511997 2 6 0 1.260655 -0.688765 -0.287105 3 6 0 1.248964 0.708814 -0.286447 4 6 0 0.371403 1.416380 0.512906 5 6 0 -1.460550 0.680658 -0.252406 6 6 0 -1.450917 -0.702214 -0.251848 7 1 0 0.081037 1.046417 1.508161 8 1 0 0.251395 2.499587 0.372017 9 1 0 1.832533 1.238223 -1.056646 10 1 0 1.852745 -1.207431 -1.058168 11 1 0 0.098105 -1.047814 1.507102 12 1 0 0.293188 -2.496672 0.369335 13 1 0 -1.290969 -1.251660 -1.190755 14 1 0 -1.309003 1.230876 -1.192377 15 1 0 -2.011090 1.226934 0.528031 16 1 0 -1.990788 -1.255822 0.530720 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760974 3.8591405 2.4545533 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2025003798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000119 0.000112 0.004130 Ang= 0.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111655110645 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0052 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 0.000044598 -0.000100397 0.000024961 2 6 -0.000089796 -0.000085930 0.000105019 3 6 0.000043147 0.000114695 -0.000171590 4 6 -0.000057196 0.000024619 0.000034927 5 6 0.000095870 -0.000061779 0.000038686 6 6 -0.000101392 0.000123996 -0.000048909 7 1 0.000028582 0.000003873 0.000015493 8 1 0.000002849 -0.000013529 0.000000933 9 1 0.000014854 0.000010192 -0.000013302 10 1 -0.000002601 -0.000000682 0.000024716 11 1 -0.000014849 0.000020015 0.000011368 12 1 0.000010815 0.000002774 -0.000003631 13 1 0.000026892 -0.000017369 -0.000022190 14 1 0.000004166 -0.000028735 0.000009747 15 1 -0.000032851 0.000018362 -0.000003666 16 1 0.000026913 -0.000010106 -0.000002561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171590 RMS 0.000053864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184160 RMS 0.000022825 Search for a saddle point. Step number 35 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 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 --- -0.03616 0.00122 0.01073 0.01718 0.01793 Eigenvalues --- 0.02247 0.03097 0.04274 0.04843 0.05310 Eigenvalues --- 0.05583 0.05728 0.06193 0.06824 0.07338 Eigenvalues --- 0.07409 0.07841 0.08517 0.08692 0.09350 Eigenvalues --- 0.10281 0.10697 0.11526 0.14897 0.15495 Eigenvalues --- 0.15947 0.16235 0.18559 0.36992 0.37000 Eigenvalues --- 0.37003 0.37081 0.37181 0.37230 0.37231 Eigenvalues --- 0.37513 0.40865 0.48636 0.49951 0.57308 Eigenvalues --- 0.59362 0.660631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R2 R9 D4 D26 D23 1 0.43417 0.41961 0.26021 -0.25239 -0.21837 D49 D3 A39 A4 A38 1 0.20363 0.18657 0.18496 -0.17912 -0.15929 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01943 -0.08147 -0.00003 -0.03616 2 R2 -0.12729 0.43417 0.00001 0.00122 3 R3 0.01429 0.01042 0.00000 0.01073 4 R4 0.00120 -0.00202 0.00000 0.01718 5 R5 -0.03707 0.07670 0.00000 0.01793 6 R6 0.00133 0.00347 0.00000 0.02247 7 R7 -0.00645 -0.09097 0.00002 0.03097 8 R8 0.00132 0.00265 0.00000 0.04274 9 R9 -0.16805 0.41961 -0.00002 0.04843 10 R10 0.02095 0.01009 -0.00001 0.05310 11 R11 0.00120 -0.00387 0.00002 0.05583 12 R12 0.03501 -0.08612 0.00002 0.05728 13 R13 0.23655 0.09258 0.00002 0.06193 14 R14 0.00042 -0.00842 0.00000 0.06824 15 R15 0.00044 -0.00302 -0.00001 0.07338 16 R16 0.25545 0.05569 -0.00002 0.07409 17 R17 0.00041 -0.00546 0.00000 0.07841 18 R18 0.00044 -0.00451 0.00004 0.08517 19 A1 -0.07256 0.00339 -0.00003 0.08692 20 A2 0.09250 0.04150 -0.00003 0.09350 21 A3 -0.06208 0.02912 0.00003 0.10281 22 A4 0.19434 -0.17912 0.00001 0.10697 23 A5 0.00465 0.01454 0.00005 0.11526 24 A6 -0.07340 -0.00939 -0.00002 0.14897 25 A7 0.03975 0.01248 0.00002 0.15495 26 A8 -0.01948 0.00241 -0.00002 0.15947 27 A9 -0.01911 -0.02573 -0.00002 0.16235 28 A10 0.01263 0.01423 0.00001 0.18559 29 A11 -0.00609 -0.02336 0.00003 0.36992 30 A12 -0.00667 0.00430 0.00000 0.37000 31 A13 -0.04603 0.00845 -0.00002 0.37003 32 A14 0.08048 0.01561 0.00000 0.37081 33 A15 -0.05280 0.02498 0.00000 0.37181 34 A16 0.20221 -0.15248 0.00000 0.37230 35 A17 -0.04621 -0.01611 -0.00001 0.37231 36 A18 -0.06563 0.02082 0.00001 0.37513 37 A19 0.00941 -0.04588 0.00012 0.40865 38 A20 0.06747 -0.03018 0.00013 0.48636 39 A21 0.04064 -0.06978 0.00005 0.49951 40 A22 0.06176 -0.04461 0.00004 0.57308 41 A23 -0.00651 0.03963 0.00003 0.59362 42 A24 -0.03571 0.00967 -0.00008 0.66063 43 A25 0.03270 -0.03944 0.000001000.00000 44 A26 0.00078 -0.06328 0.000001000.00000 45 A27 -0.00741 0.01348 0.000001000.00000 46 A28 0.03105 0.00385 0.000001000.00000 47 A29 0.05947 -0.09748 0.000001000.00000 48 A30 0.03316 -0.07338 0.000001000.00000 49 A31 0.09823 0.02089 0.000001000.00000 50 A32 -0.01677 0.03523 0.000001000.00000 51 A33 -0.02841 0.02395 0.000001000.00000 52 A34 0.01790 -0.10615 0.000001000.00000 53 A35 -0.01438 -0.07993 0.000001000.00000 54 A36 -0.00707 0.01005 0.000001000.00000 55 A37 -0.28088 0.15626 0.000001000.00000 56 A38 0.14438 -0.15929 0.000001000.00000 57 A39 -0.17013 0.18496 0.000001000.00000 58 D1 -0.00184 -0.01550 0.000001000.00000 59 D2 -0.00743 0.05813 0.000001000.00000 60 D3 -0.20715 0.18657 0.000001000.00000 61 D4 -0.21274 0.26021 0.000001000.00000 62 D5 -0.06810 0.01538 0.000001000.00000 63 D6 -0.07370 0.08901 0.000001000.00000 64 D7 0.02008 0.02538 0.000001000.00000 65 D8 0.03552 0.02205 0.000001000.00000 66 D9 0.02955 0.02998 0.000001000.00000 67 D10 0.14339 0.03570 0.000001000.00000 68 D11 0.15883 0.03237 0.000001000.00000 69 D12 0.15287 0.04030 0.000001000.00000 70 D13 0.11099 -0.01193 0.000001000.00000 71 D14 0.12643 -0.01526 0.000001000.00000 72 D15 0.12047 -0.00733 0.000001000.00000 73 D16 0.04215 -0.10220 0.000001000.00000 74 D17 -0.09014 0.06840 0.000001000.00000 75 D18 -0.00529 0.02668 0.000001000.00000 76 D19 -0.00366 0.05758 0.000001000.00000 77 D20 0.00010 -0.04331 0.000001000.00000 78 D21 0.00173 -0.01241 0.000001000.00000 79 D22 -0.01567 -0.04570 0.000001000.00000 80 D23 0.21322 -0.21837 0.000001000.00000 81 D24 0.09117 -0.04122 0.000001000.00000 82 D25 -0.01722 -0.07972 0.000001000.00000 83 D26 0.21166 -0.25239 0.000001000.00000 84 D27 0.08962 -0.07523 0.000001000.00000 85 D28 0.00867 0.00778 0.000001000.00000 86 D29 -0.01630 -0.01075 0.000001000.00000 87 D30 -0.01049 -0.02252 0.000001000.00000 88 D31 -0.10627 0.01898 0.000001000.00000 89 D32 -0.13124 0.00045 0.000001000.00000 90 D33 -0.12543 -0.01132 0.000001000.00000 91 D34 -0.07980 0.03225 0.000001000.00000 92 D35 -0.10477 0.01372 0.000001000.00000 93 D36 -0.09896 0.00195 0.000001000.00000 94 D37 -0.00464 -0.01252 0.000001000.00000 95 D38 -0.09218 0.08996 0.000001000.00000 96 D39 0.04373 -0.09028 0.000001000.00000 97 D40 0.00117 0.00595 0.000001000.00000 98 D41 -0.09703 0.10587 0.000001000.00000 99 D42 0.03889 -0.07438 0.000001000.00000 100 D43 0.08354 -0.06155 0.000001000.00000 101 D44 0.09421 -0.05899 0.000001000.00000 102 D45 -0.00400 0.04093 0.000001000.00000 103 D46 0.13192 -0.13931 0.000001000.00000 104 D47 -0.04426 0.10115 0.000001000.00000 105 D48 -0.03360 0.10371 0.000001000.00000 106 D49 -0.13180 0.20363 0.000001000.00000 107 D50 0.00412 0.02338 0.000001000.00000 108 D51 0.11184 0.02955 0.000001000.00000 109 D52 0.18281 0.02335 0.000001000.00000 110 D53 0.16618 0.01085 0.000001000.00000 RFO step: Lambda0=1.848870372D-08 Lambda=-2.43121234D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040874 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61122 0.00000 0.00000 -0.00006 -0.00006 2.61117 R2 4.00784 -0.00004 0.00000 -0.00020 -0.00020 4.00764 R3 2.08003 0.00002 0.00000 0.00001 0.00001 2.08003 R4 2.07652 0.00001 0.00000 0.00004 0.00004 2.07655 R5 2.64113 -0.00018 0.00000 -0.00038 -0.00038 2.64076 R6 2.08224 -0.00002 0.00000 -0.00005 -0.00005 2.08219 R7 2.61147 0.00005 0.00000 0.00013 0.00013 2.61160 R8 2.08216 -0.00001 0.00000 -0.00001 -0.00001 2.08215 R9 4.00115 0.00004 0.00000 0.00097 0.00097 4.00213 R10 2.08017 0.00001 0.00000 -0.00001 -0.00001 2.08016 R11 2.07663 0.00001 0.00000 0.00003 0.00003 2.07666 R12 2.61331 0.00004 0.00000 0.00004 0.00004 2.61335 R13 4.47585 0.00001 0.00000 0.00018 0.00018 4.47603 R14 2.07806 0.00002 0.00000 0.00006 0.00006 2.07811 R15 2.07921 -0.00001 0.00000 -0.00003 -0.00003 2.07918 R16 4.47702 -0.00001 0.00000 -0.00004 -0.00004 4.47698 R17 2.07786 0.00003 0.00000 0.00009 0.00009 2.07795 R18 2.07900 0.00001 0.00000 0.00003 0.00003 2.07903 A1 1.73302 0.00003 0.00000 0.00037 0.00037 1.73338 A2 2.11646 -0.00001 0.00000 -0.00005 -0.00005 2.11641 A3 2.09448 0.00000 0.00000 -0.00002 -0.00002 2.09446 A4 1.55007 0.00001 0.00000 0.00007 0.00007 1.55014 A5 1.77438 -0.00002 0.00000 -0.00015 -0.00015 1.77423 A6 2.00277 0.00000 0.00000 -0.00005 -0.00005 2.00272 A7 2.11514 0.00001 0.00000 0.00003 0.00003 2.11517 A8 2.08816 0.00001 0.00000 0.00003 0.00003 2.08819 A9 2.06635 -0.00001 0.00000 -0.00008 -0.00008 2.06628 A10 2.11482 0.00001 0.00000 0.00010 0.00010 2.11492 A11 2.06656 -0.00002 0.00000 -0.00018 -0.00018 2.06638 A12 2.08823 0.00001 0.00000 0.00003 0.00003 2.08827 A13 1.73397 0.00001 0.00000 -0.00010 -0.00010 1.73387 A14 2.11578 0.00000 0.00000 0.00013 0.00013 2.11592 A15 2.09427 0.00001 0.00000 0.00006 0.00006 2.09433 A16 1.55258 -0.00001 0.00000 -0.00036 -0.00036 1.55222 A17 1.77387 -0.00001 0.00000 -0.00006 -0.00006 1.77381 A18 2.00248 0.00000 0.00000 0.00002 0.00002 2.00250 A19 1.91909 -0.00004 0.00000 -0.00025 -0.00025 1.91884 A20 1.58666 0.00002 0.00000 0.00008 0.00008 1.58674 A21 1.57482 0.00000 0.00000 -0.00033 -0.00033 1.57450 A22 1.72095 -0.00003 0.00000 -0.00043 -0.00043 1.72051 A23 2.09408 0.00000 0.00000 0.00012 0.00012 2.09419 A24 2.09403 0.00001 0.00000 0.00012 0.00012 2.09415 A25 2.05829 0.00002 0.00000 0.00010 0.00010 2.05839 A26 1.28883 0.00000 0.00000 -0.00010 -0.00010 1.28873 A27 2.01180 -0.00001 0.00000 -0.00003 -0.00003 2.01177 A28 1.91863 0.00000 0.00000 0.00015 0.00015 1.91878 A29 1.58443 0.00001 0.00000 -0.00007 -0.00007 1.58436 A30 1.57352 0.00001 0.00000 0.00023 0.00023 1.57375 A31 1.72210 -0.00001 0.00000 0.00049 0.00049 1.72259 A32 2.09481 0.00000 0.00000 0.00005 0.00005 2.09485 A33 2.09447 0.00000 0.00000 -0.00006 -0.00006 2.09440 A34 2.05552 0.00001 0.00000 -0.00016 -0.00017 2.05536 A35 1.28630 0.00001 0.00000 -0.00010 -0.00010 1.28621 A36 2.01233 0.00000 0.00000 -0.00013 -0.00013 2.01220 A37 2.73291 -0.00001 0.00000 -0.00003 -0.00003 2.73289 A38 5.18663 -0.00002 0.00000 -0.00043 -0.00043 5.18619 A39 1.10845 -0.00001 0.00000 -0.00008 -0.00008 1.10838 D1 1.04270 0.00001 0.00000 -0.00003 -0.00003 1.04267 D2 -1.92009 0.00001 0.00000 0.00011 0.00011 -1.91998 D3 -0.60296 -0.00001 0.00000 -0.00033 -0.00033 -0.60330 D4 2.71743 -0.00002 0.00000 -0.00019 -0.00019 2.71725 D5 2.95094 0.00001 0.00000 0.00002 0.00002 2.95096 D6 -0.01185 0.00001 0.00000 0.00017 0.00017 -0.01168 D7 -0.90331 0.00001 0.00000 0.00087 0.00087 -0.90245 D8 1.23463 0.00001 0.00000 0.00093 0.00093 1.23555 D9 -3.03614 0.00000 0.00000 0.00080 0.00080 -3.03534 D10 1.21739 0.00000 0.00000 0.00086 0.00086 1.21825 D11 -2.92785 0.00000 0.00000 0.00092 0.00092 -2.92694 D12 -0.91544 0.00000 0.00000 0.00079 0.00079 -0.91464 D13 -3.05790 0.00000 0.00000 0.00081 0.00081 -3.05709 D14 -0.91997 0.00000 0.00000 0.00087 0.00087 -0.91910 D15 1.09245 0.00000 0.00000 0.00075 0.00075 1.09320 D16 1.74813 0.00004 0.00000 0.00047 0.00047 1.74859 D17 -1.78556 0.00001 0.00000 0.00014 0.00014 -1.78542 D18 -0.00076 0.00000 0.00000 -0.00015 -0.00015 -0.00090 D19 -2.96540 0.00000 0.00000 0.00014 0.00014 -2.96525 D20 2.96421 0.00000 0.00000 -0.00028 -0.00028 2.96393 D21 -0.00043 0.00000 0.00000 0.00001 0.00001 -0.00042 D22 -1.04399 0.00000 0.00000 0.00013 0.00013 -1.04386 D23 0.60511 -0.00001 0.00000 -0.00034 -0.00034 0.60478 D24 -2.95218 0.00000 0.00000 0.00025 0.00025 -2.95193 D25 1.91849 0.00000 0.00000 -0.00018 -0.00018 1.91831 D26 -2.71560 -0.00001 0.00000 -0.00065 -0.00065 -2.71625 D27 0.01030 0.00000 0.00000 -0.00006 -0.00006 0.01024 D28 0.90671 -0.00002 0.00000 0.00060 0.00060 0.90732 D29 -1.23153 -0.00002 0.00000 0.00050 0.00050 -1.23102 D30 3.03973 -0.00001 0.00000 0.00054 0.00054 3.04027 D31 -1.21383 -0.00001 0.00000 0.00054 0.00054 -1.21329 D32 2.93111 -0.00001 0.00000 0.00044 0.00044 2.93156 D33 0.91918 -0.00001 0.00000 0.00048 0.00048 0.91966 D34 3.06125 -0.00001 0.00000 0.00061 0.00061 3.06186 D35 0.92301 -0.00001 0.00000 0.00051 0.00051 0.92352 D36 -1.08892 0.00000 0.00000 0.00055 0.00055 -1.08837 D37 -0.00188 -0.00001 0.00000 -0.00094 -0.00094 -0.00282 D38 -1.80094 -0.00001 0.00000 -0.00098 -0.00098 -1.80192 D39 1.78327 0.00000 0.00000 -0.00058 -0.00058 1.78269 D40 -0.00133 0.00000 0.00000 -0.00059 -0.00059 -0.00192 D41 -2.25692 -0.00001 0.00000 -0.00082 -0.00082 -2.25774 D42 1.32730 0.00000 0.00000 -0.00043 -0.00043 1.32687 D43 1.79993 -0.00001 0.00000 -0.00095 -0.00095 1.79899 D44 2.25646 0.00000 0.00000 -0.00075 -0.00075 2.25571 D45 0.00087 -0.00001 0.00000 -0.00099 -0.00099 -0.00011 D46 -2.69810 0.00000 0.00000 -0.00059 -0.00059 -2.69869 D47 -1.78875 0.00001 0.00000 -0.00043 -0.00043 -1.78918 D48 -1.33223 0.00002 0.00000 -0.00023 -0.00023 -1.33246 D49 2.69537 0.00001 0.00000 -0.00047 -0.00047 2.69491 D50 -0.00360 0.00002 0.00000 -0.00007 -0.00007 -0.00367 D51 -2.03938 0.00000 0.00000 0.00066 0.00066 -2.03872 D52 0.24207 0.00000 0.00000 0.00102 0.00102 0.24309 D53 2.16957 0.00000 0.00000 0.00085 0.00085 2.17042 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001557 0.001800 YES RMS Displacement 0.000409 0.001200 YES Predicted change in Energy=-1.123221D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 1.3552 1.4014 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1209 2.0907 1.4014 -DE/DX = 0.0 ! ! R3 R(1,11) 1.1007 1.07 1.07 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0988 1.07 1.07 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3976 1.54 1.4014 -DE/DX = -0.0002 ! ! R6 R(2,10) 1.1019 1.07 1.07 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3819 1.3552 1.4014 -DE/DX = 0.0001 ! ! R8 R(3,9) 1.1018 1.07 1.07 -DE/DX = 0.0 ! ! R9 R(4,5) 2.1173 2.0688 1.4014 -DE/DX = 0.0 ! ! R10 R(4,7) 1.1008 1.07 1.07 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0989 1.07 1.07 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3829 1.3149 1.4014 -DE/DX = 0.0 ! ! R13 R(5,7) 2.3685 1.016 1.9988 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0997 1.0736 1.07 -DE/DX = 0.0 ! ! R15 R(5,15) 1.1003 1.0736 1.07 -DE/DX = 0.0 ! ! R16 R(6,11) 2.3691 1.0475 1.9988 -DE/DX = 0.0 ! ! R17 R(6,13) 1.0996 1.0736 1.07 -DE/DX = 0.0 ! ! R18 R(6,16) 1.1002 1.0736 1.07 -DE/DX = 0.0 ! ! A1 A(2,1,6) 99.2945 127.9317 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,11) 121.2642 120.0 107.1877 -DE/DX = 0.0 ! ! A3 A(2,1,12) 120.0047 120.0 107.1877 -DE/DX = 0.0 ! ! A4 A(6,1,11) 88.8124 9.0377 107.1877 -DE/DX = 0.0 ! ! A5 A(6,1,12) 101.6644 111.8923 107.1877 -DE/DX = 0.0 ! ! A6 A(11,1,12) 114.7503 120.0 107.5431 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.1889 120.0 120.0 -DE/DX = 0.0 ! ! A8 A(1,2,10) 119.6429 120.0 120.0 -DE/DX = 0.0 ! ! A9 A(3,2,10) 118.3933 120.0 120.0 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.1701 120.0 120.0 -DE/DX = 0.0 ! ! A11 A(2,3,9) 118.4052 120.0 120.0 -DE/DX = 0.0 ! ! A12 A(4,3,9) 119.647 120.0 120.0 -DE/DX = 0.0 ! ! A13 A(3,4,5) 99.3491 127.0687 120.0 -DE/DX = 0.0 ! ! A14 A(3,4,7) 121.2254 120.0 107.1877 -DE/DX = 0.0 ! ! A15 A(3,4,8) 119.9927 120.0 107.1877 -DE/DX = 0.0 ! ! A16 A(5,4,7) 88.9565 7.1743 107.1877 -DE/DX = 0.0 ! ! A17 A(5,4,8) 101.6355 112.9171 107.1877 -DE/DX = 0.0 ! ! A18 A(7,4,8) 114.7337 120.0 107.5431 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.9559 114.2051 120.0 -DE/DX = 0.0 ! ! A20 A(4,5,14) 90.909 77.3902 107.1877 -DE/DX = 0.0 ! ! A21 A(4,5,15) 90.2306 77.5738 107.1877 -DE/DX = 0.0 ! ! A22 A(6,5,7) 98.6031 106.861 131.8323 -DE/DX = 0.0 ! ! A23 A(6,5,14) 119.9819 121.9139 107.1877 -DE/DX = 0.0 ! ! A24 A(6,5,15) 119.9788 121.9139 107.1877 -DE/DX = 0.0 ! ! A25 A(7,5,14) 117.9314 82.65 117.519 -DE/DX = 0.0 ! ! A26 A(7,5,15) 73.8444 79.7038 76.4289 -DE/DX = 0.0 ! ! A27 A(14,5,15) 115.2675 116.1722 107.5431 -DE/DX = 0.0 ! ! A28 A(1,6,5) 109.9295 110.1925 120.0 -DE/DX = 0.0 ! ! A29 A(1,6,13) 90.7814 84.9776 107.1877 -DE/DX = 0.0 ! ! A30 A(1,6,16) 90.1562 73.8947 107.1877 -DE/DX = 0.0 ! ! A31 A(5,6,11) 98.669 101.5113 131.8323 -DE/DX = 0.0 ! ! A32 A(5,6,13) 120.0235 121.9139 107.1877 -DE/DX = 0.0 ! ! A33 A(5,6,16) 120.0042 121.9139 107.1877 -DE/DX = 0.0 ! ! A34 A(11,6,13) 117.7727 92.3274 117.519 -DE/DX = 0.0 ! ! A35 A(11,6,16) 73.6997 75.4275 76.4289 -DE/DX = 0.0 ! ! A36 A(13,6,16) 115.298 116.1722 107.5431 -DE/DX = 0.0 ! ! A37 L(4,7,5,1,-1) 156.5844 194.5353 80.8964 -DE/DX = 0.0 ! ! A38 L(4,7,5,1,-2) 297.1718 182.4067 292.8837 -DE/DX = 0.0 ! ! A39 A(1,11,6) 63.5097 161.7289 42.0535 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 59.7422 5.2339 0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,10) -110.0131 -174.7661 -179.9999 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -34.5473 -0.0001 -122.3948 -DE/DX = 0.0 ! ! D4 D(11,1,2,10) 155.6974 179.9999 57.6051 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 169.0765 179.9999 122.3951 -DE/DX = 0.0 ! ! D6 D(12,1,2,10) -0.6789 -0.0001 -57.605 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -51.756 -9.7849 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 70.7388 112.4311 122.3949 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) -173.9582 -128.4756 -122.395 -DE/DX = 0.0 ! ! D10 D(11,1,6,5) 69.7515 20.4088 122.3949 -DE/DX = 0.0 ! ! D11 D(11,1,6,13) -167.7537 142.6248 -115.2101 -DE/DX = 0.0 ! ! D12 D(11,1,6,16) -52.4507 -98.2819 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -175.205 175.0993 -122.395 -DE/DX = 0.0 ! ! D14 D(12,1,6,13) -52.7102 -62.6847 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,16) 62.5928 56.4086 115.2101 -DE/DX = 0.0 ! ! D16 D(2,1,11,6) 100.1602 152.739 130.0544 -DE/DX = 0.0 ! ! D17 D(12,1,11,6) -102.3053 -27.261 -114.9728 -DE/DX = 0.0 ! ! D18 D(1,2,3,4) -0.0433 0.0002 -0.0001 -DE/DX = 0.0 ! ! D19 D(1,2,3,9) -169.9046 -179.9999 179.9999 -DE/DX = 0.0 ! ! D20 D(10,2,3,4) 169.8366 -179.9998 179.9999 -DE/DX = 0.0 ! ! D21 D(10,2,3,9) -0.0248 0.0 -0.0001 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -59.8161 -1.4729 0.0001 -DE/DX = 0.0 ! ! D23 D(2,3,4,7) 34.6704 0.0001 122.395 -DE/DX = 0.0 ! ! D24 D(2,3,4,8) -169.1473 -180.0 -122.3949 -DE/DX = 0.0 ! ! D25 D(9,3,4,5) 109.9213 178.5272 -179.9999 -DE/DX = 0.0 ! ! D26 D(9,3,4,7) -155.5922 -179.9998 -57.605 -DE/DX = 0.0 ! ! D27 D(9,3,4,8) 0.5901 0.0001 57.6051 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 51.9508 -3.7498 0.0 -DE/DX = 0.0 ! ! D29 D(3,4,5,14) -70.5612 -123.3118 -122.3949 -DE/DX = 0.0 ! ! D30 D(3,4,5,15) 174.1637 115.884 122.395 -DE/DX = 0.0 ! ! D31 D(7,4,5,6) -69.5475 -14.0178 -122.3949 -DE/DX = 0.0 ! ! D32 D(7,4,5,14) 167.9405 -133.5798 115.2101 -DE/DX = 0.0 ! ! D33 D(7,4,5,15) 52.6653 105.6159 0.0 -DE/DX = 0.0 ! ! D34 D(8,4,5,6) 175.3967 174.8653 122.395 -DE/DX = 0.0 ! ! D35 D(8,4,5,14) 52.8847 55.3034 0.0 -DE/DX = 0.0 ! ! D36 D(8,4,5,15) -62.3904 -65.5009 -115.2101 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -0.1076 6.9861 0.0 -DE/DX = 0.0 ! ! D38 D(4,5,6,13) -103.1862 -89.8574 -122.395 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) 102.174 90.1426 122.3949 -DE/DX = 0.0 ! ! D40 D(7,5,6,11) -0.0763 8.3519 0.0 -DE/DX = 0.0 ! ! D41 D(7,5,6,13) -129.3118 -91.7651 -157.815 -DE/DX = 0.0 ! ! D42 D(7,5,6,16) 76.0484 88.2349 86.9749 -DE/DX = 0.0 ! ! D43 D(14,5,6,1) 103.1287 96.8704 122.3949 -DE/DX = 0.0 ! ! D44 D(14,5,6,11) 129.2856 100.1439 157.8149 -DE/DX = 0.0 ! ! D45 D(14,5,6,13) 0.0501 0.0269 0.0 -DE/DX = 0.0 ! ! D46 D(14,5,6,16) -154.5897 -179.9731 -115.2102 -DE/DX = 0.0 ! ! D47 D(15,5,6,1) -102.488 -83.1296 -122.395 -DE/DX = 0.0 ! ! D48 D(15,5,6,11) -76.3311 -79.8561 -86.975 -DE/DX = 0.0 ! ! D49 D(15,5,6,13) 154.4335 -179.9731 115.2101 -DE/DX = 0.0 ! ! D50 D(15,5,6,16) -0.2063 0.0269 0.0 -DE/DX = 0.0 ! ! D51 D(5,6,11,1) -116.848 -160.4882 -78.9356 -DE/DX = 0.0 ! ! D52 D(13,6,11,1) 13.8694 -37.2433 77.0631 -DE/DX = 0.0 ! ! D53 D(16,6,11,1) 124.307 79.2147 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.530325 1.074520 -0.411175 2 6 0 -1.540376 0.170807 -0.680382 3 6 0 -2.067283 -0.646099 0.323808 4 6 0 -1.595835 -0.579186 1.621108 5 6 0 0.432623 -1.078559 1.276104 6 6 0 0.955669 -0.269631 0.283892 7 1 0 -1.265443 0.374851 2.059712 8 1 0 -1.890971 -1.343945 2.352973 9 1 0 -2.746504 -1.463204 0.032207 10 1 0 -1.824202 -0.034019 -1.725185 11 1 0 -0.475467 1.598824 0.555077 12 1 0 -0.007283 1.576183 -1.237143 13 1 0 1.094412 -0.665491 -0.732506 14 1 0 0.156170 -2.118304 1.048603 15 1 0 0.666873 -0.875110 2.331722 16 1 0 1.603030 0.579075 0.550304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381800 0.000000 3 C 2.421356 1.397628 0.000000 4 C 2.828467 2.421244 1.381929 0.000000 5 C 2.899987 3.046552 2.709874 2.117319 0.000000 6 C 2.120858 2.711835 3.046565 2.897264 1.382905 7 H 2.671182 2.761401 2.167636 1.100781 2.368516 8 H 3.916739 3.408612 2.153041 1.098903 2.574716 9 H 3.398246 2.152329 1.101832 2.151775 3.435415 10 H 2.151650 1.101873 2.152232 3.398093 3.897699 11 H 1.100702 2.167861 2.761710 2.671212 2.917686 12 H 1.098846 2.153007 3.408622 3.916467 3.682063 13 H 2.402221 2.764818 3.333541 3.575525 2.154787 14 H 3.577198 3.332819 2.763414 2.401284 1.099660 15 H 3.571809 3.877971 3.399966 2.390060 1.100270 16 H 2.391885 3.400334 3.876023 3.566641 2.155085 6 7 8 9 10 6 C 0.000000 7 H 2.915858 0.000000 8 H 3.679484 1.852444 0.000000 9 H 3.897954 3.111714 2.476311 0.000000 10 H 3.437962 3.847704 4.283893 2.445738 0.000000 11 H 2.369138 2.094301 3.727730 3.847989 3.112050 12 H 2.578343 3.727656 4.996435 4.283976 2.476313 13 H 1.099555 3.801014 4.346608 3.996720 3.146820 14 H 2.154431 3.042884 2.547901 3.144476 3.994998 15 H 2.154905 2.317377 2.600543 4.157495 4.834395 16 H 1.100161 3.247793 4.376719 4.832989 4.159285 11 12 13 14 15 11 H 0.000000 12 H 1.852501 0.000000 13 H 3.041301 2.548233 0.000000 14 H 3.802575 4.347480 2.482602 0.000000 15 H 3.252962 4.381794 3.101004 1.858156 0.000000 16 H 2.315181 2.604285 1.858289 3.101219 2.482840 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 0.395920 -1.411980 0.511997 2 6 0 1.260655 -0.688765 -0.287105 3 6 0 1.248964 0.708814 -0.286447 4 6 0 0.371403 1.416380 0.512906 5 6 0 -1.460550 0.680658 -0.252406 6 6 0 -1.450917 -0.702214 -0.251848 7 1 0 0.081037 1.046417 1.508161 8 1 0 0.251395 2.499587 0.372017 9 1 0 1.832533 1.238223 -1.056646 10 1 0 1.852745 -1.207431 -1.058168 11 1 0 0.098105 -1.047814 1.507102 12 1 0 0.293188 -2.496672 0.369335 13 1 0 -1.290969 -1.251660 -1.190755 14 1 0 -1.309003 1.230876 -1.192377 15 1 0 -2.011090 1.226934 0.528031 16 1 0 -1.990788 -1.255822 0.530720 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760974 3.8591405 2.4545533 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36476 -1.17077 -1.10554 -0.89138 -0.80925 Alpha occ. eigenvalues -- -0.68411 -0.61838 -0.58400 -0.53127 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46890 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32502 -0.32391 Alpha virt. eigenvalues -- 0.02317 0.03378 0.10687 0.15321 0.15513 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21907 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169393 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.164942 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165370 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.168824 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.211927 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212353 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.890124 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897652 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.878511 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878542 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.890030 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897581 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891936 0.000000 0.000000 0.000000 14 H 0.000000 0.892077 0.000000 0.000000 15 H 0.000000 0.000000 0.895368 0.000000 16 H 0.000000 0.000000 0.000000 0.895372 Mulliken charges: 1 1 C -0.169393 2 C -0.164942 3 C -0.165370 4 C -0.168824 5 C -0.211927 6 C -0.212353 7 H 0.109876 8 H 0.102348 9 H 0.121489 10 H 0.121458 11 H 0.109970 12 H 0.102419 13 H 0.108064 14 H 0.107923 15 H 0.104632 16 H 0.104628 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042996 2 C -0.043484 3 C -0.043880 4 C 0.043401 5 C 0.000628 6 C 0.000339 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5457 Y= -0.0030 Z= 0.1268 Tot= 0.5603 N-N= 1.422025003798D+02 E-N=-2.403726577959D+02 KE=-2.140093802922D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FTS|RAM1|ZDO|C6H10|CAH12|17-Nov-2015|0| |# opt=qst2 freq am1 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.530325123,1.0745197839,-0.4111746015|C,-1.5403 756139,0.1708066361,-0.6803821741|C,-2.0672827261,-0.6460987657,0.3238 083614|C,-1.595834695,-0.5791859658,1.6211081427|C,0.4326227797,-1.078 5592096,1.276104154|C,0.9556685843,-0.2696310436,0.2838921928|H,-1.265 4428836,0.3748508214,2.0597115631|H,-1.8909709451,-1.3439452625,2.3529 732352|H,-2.746503622,-1.4632042324,0.0322065449|H,-1.8242015336,-0.03 40190867,-1.7251848289|H,-0.4754672974,1.5988240685,0.5550765544|H,-0. 0072829813,1.5761826866,-1.2371433577|H,1.09441245,-0.6654909773,-0.73 25060917|H,0.1561697603,-2.1183038538,1.0486025633|H,0.6668728824,-0.8 75110116,2.3317220673|H,1.6030304843,0.5790753469,0.5503041349||Versio n=EM64W-G09RevD.01|State=1-A|HF=0.1116551|RMSD=6.402e-009|RMSF=5.386e- 005|Dipole=0.1939403,0.0025454,0.1047389|PG=C01 [X(C6H10)]||@ IF OTHER PEOPLE ARE GOING TO TALK, CONVERSATION IS SIMPLY IMPOSSIBLE. -- WHISTLER'S PRINCIPLE Job cpu time: 0 days 0 hours 1 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 17 14:44:45 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO 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=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder(AM1).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.530325123,1.0745197839,-0.4111746015 C,0,-1.5403756139,0.1708066361,-0.6803821741 C,0,-2.0672827261,-0.6460987657,0.3238083614 C,0,-1.595834695,-0.5791859658,1.6211081427 C,0,0.4326227797,-1.0785592096,1.276104154 C,0,0.9556685843,-0.2696310436,0.2838921928 H,0,-1.2654428836,0.3748508214,2.0597115631 H,0,-1.8909709451,-1.3439452625,2.3529732352 H,0,-2.746503622,-1.4632042324,0.0322065449 H,0,-1.8242015336,-0.0340190867,-1.7251848289 H,0,-0.4754672974,1.5988240685,0.5550765544 H,0,-0.0072829813,1.5761826866,-1.2371433577 H,0,1.09441245,-0.6654909773,-0.7325060917 H,0,0.1561697603,-2.1183038538,1.0486025633 H,0,0.6668728824,-0.875110116,2.3317220673 H,0,1.6030304843,0.5790753469,0.5503041349 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1209 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.1007 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0988 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3976 calculate D2E/DX2 analytically ! ! R6 R(2,10) 1.1019 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3819 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.1018 calculate D2E/DX2 analytically ! ! R9 R(4,5) 2.1173 calculate D2E/DX2 analytically ! ! R10 R(4,7) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0989 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3829 calculate D2E/DX2 analytically ! ! R13 R(5,7) 2.3685 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0997 calculate D2E/DX2 analytically ! ! R15 R(5,15) 1.1003 calculate D2E/DX2 analytically ! ! R16 R(6,11) 2.3691 calculate D2E/DX2 analytically ! ! R17 R(6,13) 1.0996 calculate D2E/DX2 analytically ! ! R18 R(6,16) 1.1002 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 99.2945 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 121.2642 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 120.0047 calculate D2E/DX2 analytically ! ! A4 A(6,1,11) 88.8124 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 101.6644 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 114.7503 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.1889 calculate D2E/DX2 analytically ! ! A8 A(1,2,10) 119.6429 calculate D2E/DX2 analytically ! ! A9 A(3,2,10) 118.3933 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.1701 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 118.4052 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 119.647 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 99.3491 calculate D2E/DX2 analytically ! ! A14 A(3,4,7) 121.2254 calculate D2E/DX2 analytically ! ! A15 A(3,4,8) 119.9927 calculate D2E/DX2 analytically ! ! A16 A(5,4,7) 88.9565 calculate D2E/DX2 analytically ! ! A17 A(5,4,8) 101.6355 calculate D2E/DX2 analytically ! ! A18 A(7,4,8) 114.7337 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.9559 calculate D2E/DX2 analytically ! ! A20 A(4,5,14) 90.909 calculate D2E/DX2 analytically ! ! A21 A(4,5,15) 90.2306 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 98.6031 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 119.9819 calculate D2E/DX2 analytically ! ! A24 A(6,5,15) 119.9788 calculate D2E/DX2 analytically ! ! A25 A(7,5,14) 117.9314 calculate D2E/DX2 analytically ! ! A26 A(7,5,15) 73.8444 calculate D2E/DX2 analytically ! ! A27 A(14,5,15) 115.2675 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 109.9295 calculate D2E/DX2 analytically ! ! A29 A(1,6,13) 90.7814 calculate D2E/DX2 analytically ! ! A30 A(1,6,16) 90.1562 calculate D2E/DX2 analytically ! ! A31 A(5,6,11) 98.669 calculate D2E/DX2 analytically ! ! A32 A(5,6,13) 120.0235 calculate D2E/DX2 analytically ! ! A33 A(5,6,16) 120.0042 calculate D2E/DX2 analytically ! ! A34 A(11,6,13) 117.7727 calculate D2E/DX2 analytically ! ! A35 A(11,6,16) 73.6997 calculate D2E/DX2 analytically ! ! A36 A(13,6,16) 115.298 calculate D2E/DX2 analytically ! ! A37 L(4,7,5,1,-1) 156.5844 calculate D2E/DX2 analytically ! ! A38 L(4,7,5,1,-2) 297.1718 calculate D2E/DX2 analytically ! ! A39 A(1,11,6) 63.5097 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 59.7422 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,10) -110.0131 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) -34.5473 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,10) 155.6974 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 169.0765 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,10) -0.6789 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -51.756 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) 70.7388 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) -173.9582 calculate D2E/DX2 analytically ! ! D10 D(11,1,6,5) 69.7515 calculate D2E/DX2 analytically ! ! D11 D(11,1,6,13) -167.7537 calculate D2E/DX2 analytically ! ! D12 D(11,1,6,16) -52.4507 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -175.205 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,13) -52.7102 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,16) 62.5928 calculate D2E/DX2 analytically ! ! D16 D(2,1,11,6) 100.1602 calculate D2E/DX2 analytically ! ! D17 D(12,1,11,6) -102.3053 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,4) -0.0433 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,9) -169.9046 calculate D2E/DX2 analytically ! ! D20 D(10,2,3,4) 169.8366 calculate D2E/DX2 analytically ! ! D21 D(10,2,3,9) -0.0248 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -59.8161 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,7) 34.6704 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,8) -169.1473 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,5) 109.9213 calculate D2E/DX2 analytically ! ! D26 D(9,3,4,7) -155.5922 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,8) 0.5901 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 51.9508 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,14) -70.5612 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,15) 174.1637 calculate D2E/DX2 analytically ! ! D31 D(7,4,5,6) -69.5475 calculate D2E/DX2 analytically ! ! D32 D(7,4,5,14) 167.9405 calculate D2E/DX2 analytically ! ! D33 D(7,4,5,15) 52.6653 calculate D2E/DX2 analytically ! ! D34 D(8,4,5,6) 175.3967 calculate D2E/DX2 analytically ! ! D35 D(8,4,5,14) 52.8847 calculate D2E/DX2 analytically ! ! D36 D(8,4,5,15) -62.3904 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -0.1076 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,13) -103.1862 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,16) 102.174 calculate D2E/DX2 analytically ! ! D40 D(7,5,6,11) -0.0763 calculate D2E/DX2 analytically ! ! D41 D(7,5,6,13) -129.3118 calculate D2E/DX2 analytically ! ! D42 D(7,5,6,16) 76.0484 calculate D2E/DX2 analytically ! ! D43 D(14,5,6,1) 103.1287 calculate D2E/DX2 analytically ! ! D44 D(14,5,6,11) 129.2856 calculate D2E/DX2 analytically ! ! D45 D(14,5,6,13) 0.0501 calculate D2E/DX2 analytically ! ! D46 D(14,5,6,16) -154.5897 calculate D2E/DX2 analytically ! ! D47 D(15,5,6,1) -102.488 calculate D2E/DX2 analytically ! ! D48 D(15,5,6,11) -76.3311 calculate D2E/DX2 analytically ! ! D49 D(15,5,6,13) 154.4335 calculate D2E/DX2 analytically ! ! D50 D(15,5,6,16) -0.2063 calculate D2E/DX2 analytically ! ! D51 D(5,6,11,1) -116.848 calculate D2E/DX2 analytically ! ! D52 D(13,6,11,1) 13.8694 calculate D2E/DX2 analytically ! ! D53 D(16,6,11,1) 124.307 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 -0.530325 1.074520 -0.411175 2 6 0 -1.540376 0.170807 -0.680382 3 6 0 -2.067283 -0.646099 0.323808 4 6 0 -1.595835 -0.579186 1.621108 5 6 0 0.432623 -1.078559 1.276104 6 6 0 0.955669 -0.269631 0.283892 7 1 0 -1.265443 0.374851 2.059712 8 1 0 -1.890971 -1.343945 2.352973 9 1 0 -2.746504 -1.463204 0.032207 10 1 0 -1.824202 -0.034019 -1.725185 11 1 0 -0.475467 1.598824 0.555077 12 1 0 -0.007283 1.576183 -1.237143 13 1 0 1.094412 -0.665491 -0.732506 14 1 0 0.156170 -2.118304 1.048603 15 1 0 0.666873 -0.875110 2.331722 16 1 0 1.603030 0.579075 0.550304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381800 0.000000 3 C 2.421356 1.397628 0.000000 4 C 2.828467 2.421244 1.381929 0.000000 5 C 2.899987 3.046552 2.709874 2.117319 0.000000 6 C 2.120858 2.711835 3.046565 2.897264 1.382905 7 H 2.671182 2.761401 2.167636 1.100781 2.368516 8 H 3.916739 3.408612 2.153041 1.098903 2.574716 9 H 3.398246 2.152329 1.101832 2.151775 3.435415 10 H 2.151650 1.101873 2.152232 3.398093 3.897699 11 H 1.100702 2.167861 2.761710 2.671212 2.917686 12 H 1.098846 2.153007 3.408622 3.916467 3.682063 13 H 2.402221 2.764818 3.333541 3.575525 2.154787 14 H 3.577198 3.332819 2.763414 2.401284 1.099660 15 H 3.571809 3.877971 3.399966 2.390060 1.100270 16 H 2.391885 3.400334 3.876023 3.566641 2.155085 6 7 8 9 10 6 C 0.000000 7 H 2.915858 0.000000 8 H 3.679484 1.852444 0.000000 9 H 3.897954 3.111714 2.476311 0.000000 10 H 3.437962 3.847704 4.283893 2.445738 0.000000 11 H 2.369138 2.094301 3.727730 3.847989 3.112050 12 H 2.578343 3.727656 4.996435 4.283976 2.476313 13 H 1.099555 3.801014 4.346608 3.996720 3.146820 14 H 2.154431 3.042884 2.547901 3.144476 3.994998 15 H 2.154905 2.317377 2.600543 4.157495 4.834395 16 H 1.100161 3.247793 4.376719 4.832989 4.159285 11 12 13 14 15 11 H 0.000000 12 H 1.852501 0.000000 13 H 3.041301 2.548233 0.000000 14 H 3.802575 4.347480 2.482602 0.000000 15 H 3.252962 4.381794 3.101004 1.858156 0.000000 16 H 2.315181 2.604285 1.858289 3.101219 2.482840 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 0.395920 -1.411980 0.511997 2 6 0 1.260655 -0.688765 -0.287105 3 6 0 1.248964 0.708814 -0.286447 4 6 0 0.371403 1.416380 0.512906 5 6 0 -1.460550 0.680658 -0.252406 6 6 0 -1.450917 -0.702214 -0.251848 7 1 0 0.081037 1.046417 1.508161 8 1 0 0.251395 2.499587 0.372017 9 1 0 1.832533 1.238223 -1.056646 10 1 0 1.852745 -1.207431 -1.058168 11 1 0 0.098105 -1.047814 1.507102 12 1 0 0.293188 -2.496672 0.369335 13 1 0 -1.290969 -1.251660 -1.190755 14 1 0 -1.309003 1.230876 -1.192377 15 1 0 -2.011090 1.226934 0.528031 16 1 0 -1.990788 -1.255822 0.530720 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760974 3.8591405 2.4545533 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2025003798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cah12\Desktop\Yr3 Transition Structures\Reactants&productofdielsalder(AM1).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.111655110644 A.U. after 2 cycles NFock= 1 Conv=0.97D-09 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.83D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.38D-03 Max=3.67D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.59D-04 Max=8.07D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.61D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=8.92D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.38D-06 Max=1.73D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=4.28D-07 Max=4.87D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=8.69D-08 Max=9.80D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.43D-08 Max=9.92D-08 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=1.90D-09 Max=8.07D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36476 -1.17077 -1.10554 -0.89138 -0.80925 Alpha occ. eigenvalues -- -0.68411 -0.61838 -0.58400 -0.53127 -0.51040 Alpha occ. eigenvalues -- -0.49731 -0.46890 -0.45568 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32502 -0.32391 Alpha virt. eigenvalues -- 0.02317 0.03378 0.10687 0.15321 0.15513 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18947 0.19150 0.20523 0.20546 0.20736 Alpha virt. eigenvalues -- 0.21907 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169393 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.164942 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165370 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.168824 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.211927 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212353 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.890124 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897652 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.878511 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.878542 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.890030 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897581 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.891936 0.000000 0.000000 0.000000 14 H 0.000000 0.892077 0.000000 0.000000 15 H 0.000000 0.000000 0.895368 0.000000 16 H 0.000000 0.000000 0.000000 0.895372 Mulliken charges: 1 1 C -0.169393 2 C -0.164942 3 C -0.165370 4 C -0.168824 5 C -0.211927 6 C -0.212353 7 H 0.109876 8 H 0.102348 9 H 0.121489 10 H 0.121458 11 H 0.109970 12 H 0.102419 13 H 0.108064 14 H 0.107923 15 H 0.104632 16 H 0.104628 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.042996 2 C -0.043484 3 C -0.043880 4 C 0.043401 5 C 0.000628 6 C 0.000339 APT charges: 1 1 C -0.033307 2 C -0.168323 3 C -0.169638 4 C -0.032124 5 C -0.129107 6 C -0.129152 7 H 0.044784 8 H 0.067335 9 H 0.101615 10 H 0.101455 11 H 0.044985 12 H 0.067314 13 H 0.052515 14 H 0.052299 15 H 0.064701 16 H 0.064609 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.078992 2 C -0.066867 3 C -0.068023 4 C 0.079995 5 C -0.012107 6 C -0.012028 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5457 Y= -0.0030 Z= 0.1268 Tot= 0.5603 N-N= 1.422025003798D+02 E-N=-2.403726577977D+02 KE=-2.140093802903D+01 Exact polarizability: 66.759 -0.067 74.359 -8.392 -0.079 41.028 Approx polarizability: 55.344 -0.047 63.267 -7.300 -0.072 28.365 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 --- -956.6140 -3.2703 -0.0297 -0.0049 0.0670 2.9891 Low frequencies --- 4.3093 147.0487 246.5646 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3286629 1.4077880 1.2373306 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 -- -956.6140 147.0480 246.5646 Red. masses -- 6.2247 1.9525 4.8591 Frc consts -- 3.3562 0.0249 0.1740 IR Inten -- 5.6458 0.2698 0.3391 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.08 0.08 -0.05 0.04 0.06 0.25 -0.16 0.09 2 6 -0.03 -0.09 0.04 0.00 -0.02 0.05 0.12 -0.08 0.05 3 6 -0.03 0.09 0.04 0.00 -0.02 -0.05 -0.12 -0.08 -0.05 4 6 0.31 0.09 0.08 0.05 0.04 -0.06 -0.25 -0.16 -0.09 5 6 -0.29 -0.13 -0.12 -0.06 -0.02 0.17 -0.03 0.23 0.03 6 6 -0.29 0.13 -0.12 0.06 -0.02 -0.17 0.02 0.23 -0.03 7 1 -0.26 -0.08 -0.16 0.10 0.12 -0.02 -0.07 -0.14 -0.02 8 1 0.08 0.05 0.05 0.04 0.03 -0.14 -0.25 -0.15 -0.06 9 1 -0.12 -0.05 -0.13 -0.01 -0.09 -0.11 -0.22 -0.04 -0.09 10 1 -0.12 0.05 -0.13 0.02 -0.08 0.11 0.22 -0.03 0.09 11 1 -0.27 0.08 -0.16 -0.11 0.12 0.02 0.07 -0.14 0.02 12 1 0.08 -0.05 0.05 -0.04 0.03 0.14 0.25 -0.15 0.06 13 1 0.22 -0.06 0.09 0.21 0.23 -0.29 0.19 0.27 -0.02 14 1 0.22 0.06 0.09 -0.22 0.23 0.29 -0.20 0.27 0.02 15 1 0.21 0.06 0.09 -0.02 -0.26 0.37 -0.14 0.15 0.03 16 1 0.21 -0.06 0.09 0.02 -0.26 -0.37 0.14 0.15 -0.03 4 5 6 A A A Frequencies -- 272.5063 389.7334 422.2547 Red. masses -- 2.8225 2.8260 2.0644 Frc consts -- 0.1235 0.2529 0.2169 IR Inten -- 0.4656 0.0431 2.5046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.16 -0.01 0.24 0.05 -0.04 0.00 -0.05 2 6 0.17 0.00 0.09 0.10 0.00 -0.06 0.11 0.03 0.12 3 6 0.17 0.00 0.08 0.10 0.00 -0.06 -0.11 0.02 -0.12 4 6 -0.03 0.03 -0.16 -0.01 -0.24 0.05 0.04 0.00 0.05 5 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.13 -0.02 0.02 6 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.12 -0.02 -0.02 7 1 -0.12 0.12 -0.14 0.02 -0.47 -0.02 0.28 -0.02 0.12 8 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 -0.08 -0.01 0.07 9 1 0.38 -0.01 0.23 0.11 0.12 0.04 -0.39 -0.01 -0.35 10 1 0.38 0.02 0.23 0.11 -0.12 0.04 0.39 0.00 0.35 11 1 -0.12 -0.12 -0.14 0.01 0.47 -0.02 -0.28 -0.02 -0.12 12 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 0.09 -0.01 -0.07 13 1 -0.25 -0.01 0.06 -0.06 -0.01 0.00 -0.20 -0.05 -0.02 14 1 -0.25 0.00 0.06 -0.05 0.01 0.00 0.20 -0.04 0.02 15 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 0.17 0.04 0.01 16 1 -0.03 0.00 0.14 -0.07 -0.01 -0.01 -0.17 0.04 -0.02 7 8 9 A A A Frequencies -- 505.9528 629.6494 685.5053 Red. masses -- 3.5546 2.0821 1.0990 Frc consts -- 0.5361 0.4863 0.3043 IR Inten -- 0.8446 0.5552 1.3051 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.00 0.08 -0.01 -0.07 0.07 0.00 0.00 0.01 2 6 -0.07 0.02 -0.09 -0.11 0.11 0.12 -0.01 0.00 0.02 3 6 0.07 0.02 0.09 0.11 0.11 -0.12 -0.01 0.00 0.02 4 6 -0.13 0.00 -0.08 0.02 -0.07 -0.07 0.00 0.00 0.01 5 6 0.26 -0.03 0.11 0.01 0.00 0.01 0.02 0.00 -0.05 6 6 -0.26 -0.04 -0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 7 1 -0.02 0.18 0.02 0.09 -0.48 -0.19 0.01 -0.03 0.01 8 1 -0.15 -0.01 -0.24 -0.13 -0.05 0.31 0.00 0.00 0.05 9 1 0.25 0.07 0.25 0.24 0.03 -0.06 -0.03 0.00 0.00 10 1 -0.25 0.06 -0.25 -0.24 0.02 0.06 -0.03 0.00 0.00 11 1 0.02 0.18 -0.02 -0.08 -0.48 0.19 0.01 0.03 0.01 12 1 0.15 -0.01 0.24 0.13 -0.04 -0.31 0.00 0.00 0.05 13 1 -0.24 -0.02 -0.10 0.03 0.01 0.00 -0.48 -0.12 -0.06 14 1 0.24 -0.02 0.10 -0.03 0.01 0.00 -0.48 0.11 -0.06 15 1 0.24 -0.03 0.11 0.03 -0.01 0.03 0.38 -0.11 0.29 16 1 -0.24 -0.04 -0.11 -0.03 -0.01 -0.03 0.38 0.12 0.29 10 11 12 A A A Frequencies -- 729.5095 816.7262 876.3451 Red. masses -- 1.1437 1.2524 1.0229 Frc consts -- 0.3586 0.4922 0.4628 IR Inten -- 20.2360 0.3723 0.3656 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 -0.02 -0.04 -0.03 0.00 0.00 0.00 2 6 0.05 0.00 0.04 -0.07 0.02 -0.02 -0.01 0.00 0.00 3 6 0.05 0.00 0.04 0.08 0.02 0.03 -0.01 0.00 0.00 4 6 0.00 -0.03 0.02 0.02 -0.04 0.03 0.00 0.00 0.00 5 6 -0.02 0.00 -0.02 -0.04 0.01 -0.02 -0.01 0.00 0.02 6 6 -0.02 0.00 -0.02 0.04 0.02 0.02 -0.01 0.00 0.02 7 1 0.25 0.14 0.15 0.36 0.12 0.18 0.04 -0.01 0.01 8 1 -0.34 -0.11 -0.30 -0.44 -0.13 -0.30 0.01 0.00 0.02 9 1 -0.31 -0.03 -0.26 -0.04 0.01 -0.07 0.03 0.00 0.03 10 1 -0.31 0.03 -0.26 0.04 0.01 0.07 0.03 0.00 0.03 11 1 0.25 -0.14 0.15 -0.36 0.12 -0.18 0.03 0.01 0.01 12 1 -0.35 0.11 -0.30 0.44 -0.12 0.30 0.01 0.00 0.02 13 1 0.00 0.01 -0.02 0.04 -0.02 0.04 -0.10 0.42 -0.26 14 1 0.01 -0.01 -0.02 -0.04 -0.01 -0.03 -0.08 -0.42 -0.26 15 1 0.01 0.02 -0.02 -0.04 0.03 -0.04 0.22 0.42 -0.13 16 1 0.00 -0.02 -0.02 0.04 0.03 0.04 0.24 -0.42 -0.13 13 14 15 A A A Frequencies -- 916.1245 923.2154 938.4600 Red. masses -- 1.2153 1.1520 1.0718 Frc consts -- 0.6009 0.5785 0.5562 IR Inten -- 2.2759 29.2528 0.9554 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.04 -0.02 0.01 -0.03 0.00 0.00 0.00 2 6 0.01 0.03 -0.02 0.05 0.01 0.05 0.01 0.00 -0.01 3 6 0.01 -0.03 -0.02 0.05 -0.01 0.05 -0.01 0.00 0.01 4 6 0.03 0.01 0.04 -0.02 -0.01 -0.03 0.00 0.00 0.01 5 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.02 0.00 -0.05 6 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.02 0.00 0.05 7 1 0.34 0.20 0.20 -0.25 -0.01 -0.09 0.06 0.00 0.03 8 1 0.32 0.05 0.02 0.37 0.06 0.13 0.01 0.01 0.03 9 1 0.08 0.02 0.06 -0.38 -0.05 -0.32 -0.01 0.02 0.03 10 1 0.08 -0.02 0.06 -0.38 0.04 -0.32 0.01 0.02 -0.02 11 1 0.34 -0.19 0.20 -0.25 0.00 -0.09 -0.05 0.00 -0.02 12 1 0.32 -0.04 0.02 0.37 -0.05 0.13 -0.01 0.01 -0.03 13 1 -0.28 0.00 -0.09 -0.09 0.04 -0.03 0.48 -0.03 0.14 14 1 -0.26 0.00 -0.09 -0.09 -0.04 -0.03 -0.49 -0.04 -0.15 15 1 -0.29 -0.05 -0.14 -0.08 0.01 -0.05 0.42 0.03 0.22 16 1 -0.28 0.05 -0.13 -0.08 -0.01 -0.05 -0.42 0.02 -0.23 16 17 18 A A A Frequencies -- 984.3879 992.4396 1046.2770 Red. masses -- 1.4586 1.2845 1.0830 Frc consts -- 0.8327 0.7454 0.6985 IR Inten -- 4.6416 2.4867 1.3787 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 2 6 0.11 -0.02 0.08 0.03 -0.03 0.03 0.01 0.00 0.00 3 6 -0.11 -0.02 -0.08 0.03 0.03 0.02 -0.01 0.00 0.00 4 6 0.02 0.01 0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 5 6 -0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.02 6 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 7 1 0.17 0.02 0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 8 1 -0.15 -0.02 -0.06 -0.27 0.10 0.42 -0.27 -0.06 -0.16 9 1 0.48 0.05 0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 10 1 -0.49 0.04 -0.42 -0.02 0.13 -0.13 0.04 0.02 0.01 11 1 -0.17 0.01 -0.07 0.29 0.30 -0.06 0.36 -0.09 0.15 12 1 0.16 -0.02 0.05 -0.26 -0.11 0.42 0.27 -0.05 0.16 13 1 -0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 14 1 0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 15 1 0.01 0.02 0.00 -0.12 -0.03 -0.05 0.32 0.07 0.17 16 1 -0.01 0.02 0.00 -0.12 0.03 -0.06 -0.32 0.06 -0.17 19 20 21 A A A Frequencies -- 1088.4577 1100.2548 1101.4637 Red. masses -- 1.5751 1.2516 1.3078 Frc consts -- 1.0994 0.8927 0.9348 IR Inten -- 0.1277 24.6796 10.5605 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 0.05 0.08 -0.05 0.05 -0.01 0.04 0.00 2 6 0.02 -0.06 -0.08 -0.01 0.01 -0.01 0.02 -0.04 -0.03 3 6 -0.01 -0.06 0.08 0.01 0.03 -0.03 -0.01 -0.02 0.00 4 6 -0.04 0.09 -0.05 0.02 -0.02 0.03 0.08 0.06 0.04 5 6 -0.04 -0.01 -0.01 0.00 0.00 0.01 0.09 0.02 0.03 6 6 0.04 -0.01 0.01 0.08 -0.01 0.03 -0.04 0.01 -0.01 7 1 0.36 -0.22 -0.02 -0.17 0.06 -0.01 -0.39 -0.18 -0.18 8 1 -0.22 0.11 0.35 -0.02 -0.04 -0.12 -0.46 -0.03 -0.06 9 1 -0.01 -0.21 -0.02 0.01 0.12 0.03 0.01 -0.08 -0.03 10 1 0.02 -0.21 0.02 0.01 0.04 -0.01 0.00 -0.14 0.03 11 1 -0.37 -0.23 0.02 -0.41 0.14 -0.17 0.01 -0.12 0.06 12 1 0.20 0.11 -0.36 -0.43 0.03 -0.09 0.16 0.02 -0.08 13 1 -0.21 0.02 -0.05 -0.46 0.11 -0.13 0.05 0.03 0.00 14 1 0.19 0.01 0.04 -0.14 -0.07 -0.06 -0.45 -0.10 -0.13 15 1 0.11 0.04 0.06 -0.12 -0.03 -0.06 -0.40 -0.14 -0.20 16 1 -0.13 0.04 -0.06 -0.41 0.12 -0.20 0.05 -0.03 0.02 22 23 24 A A A Frequencies -- 1170.6140 1208.2533 1268.0343 Red. masses -- 1.4780 1.1968 1.1693 Frc consts -- 1.1933 1.0294 1.1077 IR Inten -- 0.0805 0.2404 0.4085 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.02 -0.05 0.01 -0.05 0.00 0.06 2 6 0.00 0.00 0.00 0.05 -0.05 -0.03 0.01 -0.04 -0.02 3 6 0.00 0.00 0.00 0.05 0.05 -0.03 -0.01 -0.04 0.02 4 6 0.01 0.00 0.00 -0.02 0.05 0.01 0.05 0.00 -0.06 5 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 6 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 7 1 -0.07 -0.03 -0.03 -0.01 0.10 0.03 0.12 -0.17 -0.10 8 1 -0.02 0.00 -0.02 -0.04 0.06 0.11 0.00 -0.01 -0.05 9 1 -0.01 0.00 0.00 -0.22 0.62 0.16 -0.27 0.56 0.22 10 1 0.01 0.00 0.00 -0.21 -0.62 0.16 0.26 0.56 -0.22 11 1 0.07 -0.03 0.03 -0.01 -0.10 0.03 -0.12 -0.18 0.10 12 1 0.01 0.00 0.02 -0.04 -0.06 0.11 0.00 -0.01 0.05 13 1 0.03 -0.45 0.15 0.03 -0.01 0.01 0.01 0.00 0.00 14 1 -0.02 -0.45 -0.15 0.03 0.01 0.01 -0.01 0.00 0.00 15 1 0.12 0.47 -0.10 0.04 0.01 0.02 -0.05 -0.02 -0.02 16 1 -0.13 0.46 0.10 0.04 -0.01 0.02 0.05 -0.01 0.02 25 26 27 A A A Frequencies -- 1353.6788 1370.8574 1393.0495 Red. masses -- 1.1963 1.2494 1.1026 Frc consts -- 1.2916 1.3833 1.2607 IR Inten -- 0.0219 0.4089 0.7332 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.04 -0.04 0.00 0.04 0.02 0.02 -0.03 2 6 0.04 -0.02 -0.04 0.05 -0.05 -0.05 0.03 0.03 -0.03 3 6 0.04 0.02 -0.04 0.05 0.05 -0.05 -0.03 0.03 0.03 4 6 -0.02 0.02 0.04 -0.04 0.00 0.04 -0.02 0.02 0.03 5 6 -0.01 0.06 0.00 -0.01 -0.02 -0.01 0.00 0.03 0.00 6 6 -0.01 -0.06 0.00 -0.01 0.02 -0.01 0.00 0.03 0.00 7 1 -0.16 0.19 0.06 -0.15 0.36 0.14 0.13 -0.40 -0.10 8 1 -0.10 0.03 0.11 -0.08 0.04 0.22 0.21 -0.02 -0.40 9 1 0.09 -0.13 -0.10 0.15 -0.18 -0.13 0.04 -0.13 -0.03 10 1 0.09 0.13 -0.10 0.14 0.18 -0.13 -0.03 -0.13 0.03 11 1 -0.16 -0.19 0.06 -0.15 -0.36 0.14 -0.13 -0.40 0.10 12 1 -0.10 -0.03 0.11 -0.08 -0.04 0.22 -0.21 -0.03 0.40 13 1 -0.07 -0.39 0.17 0.11 0.26 -0.12 -0.07 -0.16 0.10 14 1 -0.07 0.39 0.17 0.11 -0.26 -0.12 0.07 -0.16 -0.10 15 1 0.08 0.39 -0.16 0.02 -0.25 0.17 -0.02 -0.17 0.12 16 1 0.09 -0.39 -0.16 0.02 0.25 0.17 0.02 -0.17 -0.12 28 29 30 A A A Frequencies -- 1395.5577 1484.0608 1540.4465 Red. masses -- 1.1157 1.8373 3.7958 Frc consts -- 1.2802 2.3841 5.3069 IR Inten -- 0.2914 0.9735 3.6788 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.01 -0.08 -0.08 0.11 0.06 -0.03 0.01 2 6 -0.01 -0.01 0.02 0.06 -0.07 -0.05 0.01 0.20 -0.01 3 6 0.01 -0.01 -0.02 0.06 0.07 -0.05 0.01 -0.20 -0.01 4 6 0.01 -0.01 -0.01 -0.08 0.08 0.11 0.06 0.04 0.01 5 6 -0.01 0.06 0.00 -0.02 0.05 -0.01 -0.06 0.28 -0.02 6 6 0.01 0.06 0.00 -0.02 -0.05 -0.01 -0.06 -0.28 -0.02 7 1 -0.08 0.18 0.04 0.03 -0.42 -0.07 -0.19 -0.03 -0.08 8 1 -0.10 0.01 0.17 0.20 0.03 -0.43 -0.21 0.00 0.09 9 1 -0.02 0.06 0.02 0.09 -0.07 -0.12 -0.12 0.05 0.05 10 1 0.02 0.06 -0.02 0.09 0.07 -0.12 -0.11 -0.05 0.05 11 1 0.08 0.18 -0.04 0.02 0.42 -0.07 -0.19 0.02 -0.08 12 1 0.10 0.01 -0.17 0.21 -0.03 -0.43 -0.21 0.00 0.09 13 1 -0.16 -0.37 0.22 0.08 0.04 -0.04 0.28 0.12 -0.18 14 1 0.17 -0.37 -0.22 0.08 -0.04 -0.04 0.28 -0.12 -0.18 15 1 -0.02 -0.36 0.27 0.05 -0.04 0.10 0.09 -0.11 0.33 16 1 0.03 -0.36 -0.27 0.05 0.04 0.10 0.08 0.11 0.33 31 32 33 A A A Frequencies -- 1689.7344 1720.1886 3144.7753 Red. masses -- 6.6530 8.8656 1.0978 Frc consts -- 11.1919 15.4565 6.3967 IR Inten -- 3.8885 0.0634 0.0044 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.19 0.20 -0.09 -0.15 0.12 0.00 0.01 0.01 2 6 0.23 0.21 -0.22 0.13 0.43 -0.12 0.00 0.00 0.00 3 6 -0.23 0.20 0.22 0.13 -0.42 -0.12 0.00 0.00 0.00 4 6 0.20 -0.18 -0.20 -0.10 0.14 0.12 0.00 0.01 -0.01 5 6 0.01 0.01 0.01 -0.02 -0.31 -0.01 -0.02 0.00 0.06 6 6 -0.01 0.01 -0.01 -0.03 0.31 -0.01 0.02 0.00 -0.06 7 1 0.06 0.21 -0.09 -0.12 -0.18 -0.01 -0.05 -0.06 0.18 8 1 -0.04 -0.16 0.16 -0.08 0.10 0.03 0.01 -0.09 0.01 9 1 0.05 -0.36 0.01 -0.07 0.00 -0.01 0.05 0.05 -0.07 10 1 -0.05 -0.36 -0.01 -0.07 -0.01 -0.01 -0.05 0.04 0.06 11 1 -0.07 0.21 0.09 -0.12 0.17 0.00 0.05 -0.05 -0.16 12 1 0.04 -0.16 -0.16 -0.08 -0.11 0.03 -0.01 -0.08 -0.01 13 1 0.01 -0.01 0.01 -0.03 -0.03 0.19 -0.06 0.23 0.37 14 1 -0.01 -0.01 -0.01 -0.03 0.03 0.18 0.06 0.24 -0.38 15 1 -0.05 -0.03 -0.02 0.13 0.03 -0.14 0.25 -0.26 -0.35 16 1 0.05 -0.02 0.02 0.13 -0.03 -0.14 -0.24 -0.26 0.34 34 35 36 A A A Frequencies -- 3149.2991 3150.7627 3174.2988 Red. masses -- 1.0938 1.0913 1.1082 Frc consts -- 6.3914 6.3832 6.5793 IR Inten -- 3.0108 0.8247 7.6486 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 2 6 -0.01 0.01 0.01 -0.02 0.01 0.02 0.01 0.00 -0.01 3 6 -0.01 -0.01 0.01 0.01 0.01 -0.02 0.00 0.00 0.00 4 6 0.01 0.04 -0.05 -0.01 -0.03 0.03 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 0.06 6 6 0.00 0.00 0.01 0.01 0.00 -0.02 -0.03 -0.01 0.06 7 1 -0.17 -0.19 0.56 0.12 0.14 -0.41 0.01 0.01 -0.04 8 1 0.05 -0.33 0.02 -0.03 0.25 -0.02 -0.01 0.07 -0.01 9 1 0.15 0.14 -0.20 -0.17 -0.16 0.22 0.00 0.00 0.01 10 1 0.12 -0.11 -0.16 0.20 -0.18 -0.26 -0.07 0.06 0.09 11 1 -0.15 0.16 0.48 -0.15 0.17 0.50 -0.01 0.01 0.01 12 1 0.03 0.28 0.02 0.04 0.30 0.02 0.00 -0.03 0.00 13 1 0.01 -0.03 -0.04 -0.02 0.07 0.12 0.05 -0.22 -0.33 14 1 0.00 0.00 0.00 0.02 0.08 -0.12 0.05 0.21 -0.32 15 1 0.01 -0.01 -0.02 0.09 -0.09 -0.12 0.28 -0.30 -0.40 16 1 0.04 0.04 -0.05 -0.08 -0.08 0.11 0.28 0.31 -0.40 37 38 39 A A A Frequencies -- 3174.5752 3183.4075 3187.3520 Red. masses -- 1.0854 1.0859 1.0508 Frc consts -- 6.4448 6.4839 6.2896 IR Inten -- 12.3652 42.1344 18.3197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.02 0.00 0.02 0.02 0.00 0.00 0.00 2 6 -0.03 0.02 0.03 -0.03 0.02 0.04 0.00 0.00 0.00 3 6 0.03 0.02 -0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 4 6 0.01 0.02 -0.02 0.00 -0.02 0.02 0.00 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.02 6 6 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 0.04 0.02 7 1 -0.08 -0.08 0.25 0.07 0.07 -0.22 0.02 0.03 -0.07 8 1 0.03 -0.21 0.02 -0.01 0.09 0.00 0.01 -0.08 0.01 9 1 -0.33 -0.29 0.42 0.35 0.31 -0.45 0.04 0.04 -0.05 10 1 0.33 -0.28 -0.42 0.35 -0.30 -0.45 0.04 -0.04 -0.05 11 1 0.08 -0.08 -0.26 0.07 -0.07 -0.22 0.02 -0.02 -0.06 12 1 -0.03 -0.22 -0.02 -0.01 -0.09 0.00 0.01 0.07 0.01 13 1 0.01 -0.03 -0.06 -0.01 0.02 0.04 0.09 -0.27 -0.48 14 1 0.00 0.01 0.00 -0.01 -0.02 0.04 0.09 0.29 -0.51 15 1 0.02 -0.02 -0.03 0.05 -0.05 -0.07 -0.20 0.19 0.29 16 1 0.03 0.03 -0.04 0.04 0.05 -0.06 -0.18 -0.18 0.28 40 41 42 A A A Frequencies -- 3196.0152 3197.9496 3198.6914 Red. masses -- 1.0518 1.0547 1.0506 Frc consts -- 6.3297 6.3551 6.3333 IR Inten -- 2.2454 5.3987 39.6946 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 0.01 0.04 -0.02 -0.01 -0.03 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.03 -0.02 0.02 -0.04 -0.02 0.01 -0.02 -0.01 5 6 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.01 -0.03 0.00 6 6 0.01 0.03 0.01 0.00 0.00 0.00 -0.01 -0.03 0.00 7 1 -0.08 -0.11 0.27 -0.09 -0.13 0.31 -0.05 -0.07 0.16 8 1 -0.06 0.49 -0.07 -0.07 0.64 -0.09 -0.03 0.26 -0.04 9 1 -0.01 -0.01 0.02 0.02 0.02 -0.02 -0.03 -0.02 0.03 10 1 0.02 -0.01 -0.02 0.02 -0.02 -0.03 0.02 -0.02 -0.02 11 1 0.07 -0.10 -0.24 -0.08 0.11 0.26 0.08 -0.11 -0.26 12 1 0.04 0.43 0.06 -0.05 -0.55 -0.08 0.05 0.47 0.07 13 1 0.06 -0.17 -0.30 0.00 0.02 0.02 -0.07 0.20 0.35 14 1 -0.05 -0.16 0.28 0.02 0.07 -0.12 0.06 0.18 -0.32 15 1 0.14 -0.13 -0.20 -0.08 0.08 0.11 -0.17 0.17 0.25 16 1 -0.15 -0.15 0.22 0.00 0.00 0.00 0.19 0.19 -0.28 ------------------- - 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 -- 412.40883 467.65366 735.26259 X 0.99963 -0.00337 -0.02694 Y 0.00336 0.99999 -0.00024 Z 0.02694 0.00015 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21002 0.18521 0.11780 Rotational constants (GHZ): 4.37610 3.85914 2.45455 1 imaginary frequencies ignored. Zero-point vibrational energy 371826.1 (Joules/Mol) 88.86858 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.57 354.75 392.08 560.74 607.53 (Kelvin) 727.95 905.92 986.29 1049.60 1175.09 1260.86 1318.10 1328.30 1350.23 1416.31 1427.90 1505.36 1566.05 1583.02 1584.76 1684.25 1738.40 1824.42 1947.64 1972.36 2004.29 2007.89 2135.23 2216.36 2431.15 2474.96 4524.62 4531.13 4533.24 4567.10 4567.50 4580.21 4585.88 4598.35 4601.13 4602.20 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147798 Thermal correction to Enthalpy= 0.148742 Thermal correction to Gibbs Free Energy= 0.112360 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260398 Sum of electronic and thermal Free Energies= 0.224016 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.886 76.572 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.967 17.924 10.990 Vibration 1 0.617 1.906 2.710 Vibration 2 0.661 1.768 1.755 Vibration 3 0.676 1.724 1.580 Vibration 4 0.758 1.492 1.001 Vibration 5 0.785 1.422 0.884 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.207926D-51 -51.682091 -119.002413 Total V=0 0.287709D+14 13.458954 30.990387 Vib (Bot) 0.527737D-64 -64.277582 -148.004603 Vib (Bot) 1 0.138009D+01 0.139909 0.322152 Vib (Bot) 2 0.792845D+00 -0.100811 -0.232127 Vib (Bot) 3 0.708291D+00 -0.149788 -0.344900 Vib (Bot) 4 0.460739D+00 -0.336545 -0.774924 Vib (Bot) 5 0.415120D+00 -0.381826 -0.879187 Vib (Bot) 6 0.323119D+00 -0.490638 -1.129736 Vib (V=0) 0.730236D+01 0.863463 1.988197 Vib (V=0) 1 0.196788D+01 0.293998 0.676955 Vib (V=0) 2 0.143734D+01 0.157559 0.362793 Vib (V=0) 3 0.136699D+01 0.135766 0.312613 Vib (V=0) 4 0.117991D+01 0.071850 0.165440 Vib (V=0) 5 0.114987D+01 0.060647 0.139645 Vib (V=0) 6 0.109532D+01 0.039541 0.091046 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134801D+06 5.129694 11.811556 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000044598 -0.000100397 0.000024961 2 6 -0.000089796 -0.000085930 0.000105019 3 6 0.000043146 0.000114695 -0.000171591 4 6 -0.000057196 0.000024619 0.000034926 5 6 0.000095870 -0.000061780 0.000038687 6 6 -0.000101392 0.000123996 -0.000048908 7 1 0.000028583 0.000003872 0.000015493 8 1 0.000002849 -0.000013529 0.000000933 9 1 0.000014854 0.000010192 -0.000013301 10 1 -0.000002601 -0.000000683 0.000024715 11 1 -0.000014850 0.000020015 0.000011367 12 1 0.000010815 0.000002774 -0.000003630 13 1 0.000026891 -0.000017368 -0.000022190 14 1 0.000004167 -0.000028734 0.000009747 15 1 -0.000032851 0.000018362 -0.000003667 16 1 0.000026913 -0.000010106 -0.000002561 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171591 RMS 0.000053865 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000184160 RMS 0.000022825 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 --- -0.07635 0.00138 0.00895 0.00959 0.01091 Eigenvalues --- 0.01446 0.01534 0.01621 0.01675 0.02061 Eigenvalues --- 0.02300 0.02578 0.02858 0.02937 0.03301 Eigenvalues --- 0.03643 0.04044 0.04398 0.04685 0.05028 Eigenvalues --- 0.05405 0.05545 0.05834 0.06108 0.10007 Eigenvalues --- 0.11510 0.11590 0.14805 0.28338 0.30177 Eigenvalues --- 0.34609 0.34635 0.35274 0.35892 0.36152 Eigenvalues --- 0.36429 0.36557 0.37407 0.45350 0.58573 Eigenvalues --- 0.59361 0.71528 Eigenvectors required to have negative eigenvalues: R9 R2 D23 A38 R13 1 0.51414 0.48942 -0.18048 -0.17909 0.17359 D3 A39 D26 R16 D4 1 0.16869 0.16522 -0.16504 0.16492 0.15604 Angle between quadratic step and forces= 72.59 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00099883 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61122 0.00000 0.00000 0.00012 0.00012 2.61134 R2 4.00784 -0.00004 0.00000 -0.00302 -0.00302 4.00482 R3 2.08003 0.00002 0.00000 0.00012 0.00012 2.08015 R4 2.07652 0.00001 0.00000 0.00008 0.00008 2.07659 R5 2.64113 -0.00018 0.00000 -0.00029 -0.00028 2.64085 R6 2.08224 -0.00002 0.00000 -0.00006 -0.00006 2.08218 R7 2.61147 0.00005 0.00000 -0.00013 -0.00013 2.61134 R8 2.08216 -0.00001 0.00000 0.00002 0.00002 2.08218 R9 4.00115 0.00004 0.00000 0.00368 0.00368 4.00483 R10 2.08017 0.00001 0.00000 -0.00003 -0.00003 2.08015 R11 2.07663 0.00001 0.00000 -0.00003 -0.00003 2.07659 R12 2.61331 0.00004 0.00000 0.00002 0.00002 2.61333 R13 4.47585 0.00001 0.00000 0.00044 0.00044 4.47628 R14 2.07806 0.00002 0.00000 -0.00005 -0.00005 2.07801 R15 2.07921 -0.00001 0.00000 -0.00010 -0.00010 2.07911 R16 4.47702 -0.00001 0.00000 -0.00074 -0.00074 4.47628 R17 2.07786 0.00003 0.00000 0.00015 0.00015 2.07801 R18 2.07900 0.00001 0.00000 0.00011 0.00011 2.07911 A1 1.73302 0.00003 0.00000 0.00078 0.00078 1.73379 A2 2.11646 -0.00001 0.00000 -0.00031 -0.00031 2.11615 A3 2.09448 0.00000 0.00000 -0.00010 -0.00010 2.09438 A4 1.55007 0.00001 0.00000 0.00101 0.00101 1.55108 A5 1.77438 -0.00002 0.00000 -0.00046 -0.00046 1.77392 A6 2.00277 0.00000 0.00000 -0.00012 -0.00012 2.00265 A7 2.11514 0.00001 0.00000 -0.00008 -0.00008 2.11507 A8 2.08816 0.00001 0.00000 0.00004 0.00004 2.08820 A9 2.06635 -0.00001 0.00000 -0.00001 -0.00001 2.06635 A10 2.11482 0.00001 0.00000 0.00025 0.00025 2.11507 A11 2.06656 -0.00002 0.00000 -0.00021 -0.00021 2.06635 A12 2.08823 0.00001 0.00000 -0.00003 -0.00003 2.08820 A13 1.73397 0.00001 0.00000 -0.00018 -0.00018 1.73379 A14 2.11578 0.00000 0.00000 0.00037 0.00037 2.11615 A15 2.09427 0.00001 0.00000 0.00011 0.00011 2.09438 A16 1.55258 -0.00001 0.00000 -0.00151 -0.00151 1.55108 A17 1.77387 -0.00001 0.00000 0.00004 0.00004 1.77392 A18 2.00248 0.00000 0.00000 0.00017 0.00016 2.00265 A19 1.91909 -0.00004 0.00000 -0.00025 -0.00025 1.91884 A20 1.58666 0.00002 0.00000 -0.00088 -0.00088 1.58578 A21 1.57482 0.00000 0.00000 -0.00095 -0.00095 1.57387 A22 1.72095 -0.00003 0.00000 0.00066 0.00066 1.72161 A23 2.09408 0.00000 0.00000 0.00047 0.00047 2.09455 A24 2.09403 0.00001 0.00000 0.00021 0.00021 2.09424 A25 2.05829 0.00002 0.00000 -0.00118 -0.00118 2.05711 A26 1.28883 0.00000 0.00000 -0.00171 -0.00171 1.28711 A27 2.01180 -0.00001 0.00000 0.00020 0.00020 2.01199 A28 1.91863 0.00000 0.00000 0.00021 0.00021 1.91884 A29 1.58443 0.00001 0.00000 0.00135 0.00135 1.58578 A30 1.57352 0.00001 0.00000 0.00035 0.00035 1.57387 A31 1.72210 -0.00001 0.00000 -0.00049 -0.00049 1.72161 A32 2.09481 0.00000 0.00000 -0.00025 -0.00025 2.09455 A33 2.09447 0.00000 0.00000 -0.00023 -0.00023 2.09424 A34 2.05552 0.00001 0.00000 0.00159 0.00159 2.05711 A35 1.28630 0.00001 0.00000 0.00081 0.00081 1.28712 A36 2.01233 0.00000 0.00000 -0.00034 -0.00034 2.01199 A37 2.73291 -0.00001 0.00000 -0.00089 -0.00089 2.73203 A38 5.18663 -0.00002 0.00000 -0.00167 -0.00167 5.18496 A39 1.10845 -0.00001 0.00000 -0.00114 -0.00114 1.10732 D1 1.04270 0.00001 0.00000 0.00039 0.00039 1.04308 D2 -1.92009 0.00001 0.00000 0.00069 0.00069 -1.91940 D3 -0.60296 -0.00001 0.00000 -0.00123 -0.00123 -0.60419 D4 2.71743 -0.00002 0.00000 -0.00092 -0.00092 2.71651 D5 2.95094 0.00001 0.00000 0.00031 0.00031 2.95125 D6 -0.01185 0.00001 0.00000 0.00062 0.00062 -0.01123 D7 -0.90331 0.00001 0.00000 -0.00143 -0.00143 -0.90475 D8 1.23463 0.00001 0.00000 -0.00107 -0.00107 1.23356 D9 -3.03614 0.00000 0.00000 -0.00138 -0.00138 -3.03753 D10 1.21739 0.00000 0.00000 -0.00151 -0.00151 1.21588 D11 -2.92785 0.00000 0.00000 -0.00114 -0.00114 -2.92900 D12 -0.91544 0.00000 0.00000 -0.00146 -0.00146 -0.91690 D13 -3.05790 0.00000 0.00000 -0.00145 -0.00145 -3.05936 D14 -0.91997 0.00000 0.00000 -0.00108 -0.00108 -0.92105 D15 1.09245 0.00000 0.00000 -0.00140 -0.00140 1.09105 D16 1.74813 0.00004 0.00000 0.00150 0.00150 1.74963 D17 -1.78556 0.00001 0.00000 0.00005 0.00005 -1.78552 D18 -0.00076 0.00000 0.00000 0.00076 0.00076 0.00000 D19 -2.96540 0.00000 0.00000 0.00073 0.00073 -2.96466 D20 2.96421 0.00000 0.00000 0.00046 0.00046 2.96467 D21 -0.00043 0.00000 0.00000 0.00043 0.00043 0.00000 D22 -1.04399 0.00000 0.00000 0.00090 0.00090 -1.04308 D23 0.60511 -0.00001 0.00000 -0.00092 -0.00092 0.60419 D24 -2.95218 0.00000 0.00000 0.00092 0.00092 -2.95125 D25 1.91849 0.00000 0.00000 0.00091 0.00091 1.91940 D26 -2.71560 -0.00001 0.00000 -0.00091 -0.00091 -2.71651 D27 0.01030 0.00000 0.00000 0.00093 0.00093 0.01123 D28 0.90671 -0.00002 0.00000 -0.00197 -0.00197 0.90475 D29 -1.23153 -0.00002 0.00000 -0.00203 -0.00203 -1.23356 D30 3.03973 -0.00001 0.00000 -0.00220 -0.00220 3.03753 D31 -1.21383 -0.00001 0.00000 -0.00205 -0.00205 -1.21588 D32 2.93111 -0.00001 0.00000 -0.00212 -0.00212 2.92900 D33 0.91918 -0.00001 0.00000 -0.00229 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 17 14:44:48 2015.