Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4112. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 29-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition S tates and Reactivity\Reactants and Products\boat_QTS2.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine ------------------------------------------------------------------ 1/5=1,18=20,27=202,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20,27=202/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- boat_QTS2 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.04493 -1.53267 0.59437 C -0.95267 -2.20076 0.22174 C 0.36902 -1.57668 -0.13359 C 0.329 -0.82345 -1.48557 C 1.65069 -0.19937 -1.84089 C 2.78975 -0.86499 -2.03508 H -2.9714 -2.04229 0.84569 H -0.98995 -3.29096 0.17412 H 1.64658 0.88654 -1.95475 H 2.84312 -1.94754 -1.93462 H 3.71389 -0.35656 -2.29718 H -2.056 -0.4461 0.65832 H 1.14779 -2.35 -0.16549 H 0.66562 -0.86283 0.6486 H 0.03239 -1.5373 -2.26775 H -0.44978 -0.05013 -1.45366 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.55954 0.17887 -0.5041 C -1.88123 -0.44521 -0.14877 C -2.99848 0.22521 0.135 C 2.99848 -0.22521 -0.135 C 1.88123 0.44521 0.14877 C 0.55954 -0.17887 0.5041 H -0.24429 -0.16007 -1.50165 H -1.89638 -1.53648 -0.11594 H 1.89638 1.53648 0.11594 H 0.66816 -1.26991 0.56228 H 0.24429 0.16007 1.50165 H -0.66816 1.26991 -0.56228 H -3.92368 -0.28403 0.39171 H -3.03217 1.31305 0.11704 H 3.03217 -1.31305 -0.11704 H 3.92368 0.28403 -0.39171 Iteration 1 RMS(Cart)= 0.12726473 RMS(Int)= 0.93506283 Iteration 2 RMS(Cart)= 0.09993196 RMS(Int)= 0.89037779 Iteration 3 RMS(Cart)= 0.08457355 RMS(Int)= 0.85227766 Iteration 4 RMS(Cart)= 0.07633519 RMS(Int)= 0.81947022 Iteration 5 RMS(Cart)= 0.07134273 RMS(Int)= 0.79132904 Iteration 6 RMS(Cart)= 0.06814285 RMS(Int)= 0.76784179 Iteration 7 RMS(Cart)= 0.06641728 RMS(Int)= 0.74862798 Iteration 8 RMS(Cart)= 0.06407509 RMS(Int)= 0.73401451 Iteration 9 RMS(Cart)= 0.05972648 RMS(Int)= 0.72434417 Iteration 10 RMS(Cart)= 0.05604978 RMS(Int)= 0.71884977 Iteration 11 RMS(Cart)= 0.05274521 RMS(Int)= 0.71693974 Iteration 12 RMS(Cart)= 0.04515237 RMS(Int)= 0.71753096 Iteration 13 RMS(Cart)= 0.03384040 RMS(Int)= 0.71915526 Iteration 14 RMS(Cart)= 0.03347600 RMS(Int)= 0.72132202 Iteration 15 RMS(Cart)= 0.02798200 RMS(Int)= 0.72377863 Iteration 16 RMS(Cart)= 0.00397305 RMS(Int)= 0.72526811 Iteration 17 RMS(Cart)= 0.00179515 RMS(Int)= 0.72611111 Iteration 18 RMS(Cart)= 0.00093041 RMS(Int)= 0.72659129 Iteration 19 RMS(Cart)= 0.00053346 RMS(Int)= 0.72688003 Iteration 20 RMS(Cart)= 0.00035412 RMS(Int)= 0.72706253 Iteration 21 RMS(Cart)= 0.00027036 RMS(Int)= 0.72718385 Iteration 22 RMS(Cart)= 0.00021940 RMS(Int)= 0.72726828 Iteration 23 RMS(Cart)= 0.00017983 RMS(Int)= 0.72732941 Iteration 24 RMS(Cart)= 0.00014649 RMS(Int)= 0.72737509 Iteration 25 RMS(Cart)= 0.00011835 RMS(Int)= 0.72741006 Iteration 26 RMS(Cart)= 0.00009502 RMS(Int)= 0.72743731 Iteration 27 RMS(Cart)= 0.00007599 RMS(Int)= 0.72745881 Iteration 28 RMS(Cart)= 0.00006064 RMS(Int)= 0.72747594 Iteration 29 RMS(Cart)= 0.00004836 RMS(Int)= 0.72748966 Iteration 30 RMS(Cart)= 0.00003858 RMS(Int)= 0.72750070 Iteration 31 RMS(Cart)= 0.00003080 RMS(Int)= 0.72750960 Iteration 32 RMS(Cart)= 0.00002461 RMS(Int)= 0.72751681 Iteration 33 RMS(Cart)= 0.00001970 RMS(Int)= 0.72752264 Iteration 34 RMS(Cart)= 0.00001578 RMS(Int)= 0.72752736 Iteration 35 RMS(Cart)= 0.00001266 RMS(Int)= 0.72753120 Iteration 36 RMS(Cart)= 0.00001017 RMS(Int)= 0.72753431 Iteration 37 RMS(Cart)= 0.00000818 RMS(Int)= 0.72753683 Iteration 38 RMS(Cart)= 0.00000659 RMS(Int)= 0.72753888 Iteration 39 RMS(Cart)= 0.00000531 RMS(Int)= 0.72754054 Iteration 40 RMS(Cart)= 0.00000429 RMS(Int)= 0.72754190 Iteration 41 RMS(Cart)= 0.00000346 RMS(Int)= 0.72754299 Iteration 42 RMS(Cart)= 0.00000280 RMS(Int)= 0.72754389 Iteration 43 RMS(Cart)= 0.00000226 RMS(Int)= 0.72754461 Iteration 44 RMS(Cart)= 0.00000183 RMS(Int)= 0.72754520 Iteration 45 RMS(Cart)= 0.00000148 RMS(Int)= 0.72754568 Iteration 46 RMS(Cart)= 0.00000120 RMS(Int)= 0.72754607 Iteration 47 RMS(Cart)= 0.00000097 RMS(Int)= 0.72754638 Iteration 1 RMS(Cart)= 0.00000079 RMS(Int)= 0.72754664 Iteration 1 RMS(Cart)= 0.00000064 RMS(Int)= 0.72754685 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.72754702 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.72754715 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.72754727 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.72754736 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.72754743 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.72754749 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.72754754 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.5200 2.6800 0.1613 0.1600 0.9923 2 10.4763 6.6857 -3.7754 -3.7906 1.0040 3 2.0538 2.0660 0.0122 0.0122 1.0000 4 2.0570 2.0659 0.0089 0.0089 5 2.8425 2.5478 -0.1613 -0.2947 1.8271 6 2.0633 2.0633 0.0000 0.0000 7 2.9256 7.2641 4.2252 4.3385 1.0268 8 2.0749 2.0643 -0.0105 -0.0105 1.0000 9 2.0782 2.0676 -0.0106 -0.0106 1.0000 10 2.8425 2.5503 -0.1613 -0.2922 1.8118 11 2.0782 2.0676 -0.0106 -0.0106 1.0000 12 2.0749 2.0643 -0.0105 -0.0105 1.0000 13 2.5200 2.6646 0.1613 0.1447 0.8970 14 2.0633 2.0633 0.0000 0.0000 15 2.0570 2.0659 0.0089 0.0089 16 2.0538 2.0660 0.0122 0.0122 1.0000 17 0.6657 1.0883 0.6504 0.4227 0.6499 18 2.1270 1.9308 -0.1055 -0.1962 1.8590 19 2.1233 2.2904 -0.1040 0.1670 -1.6067 20 2.7130 2.5648 -0.4123 -0.1482 0.3593 21 1.4872 1.5765 0.2129 0.0893 0.4195 22 2.0329 1.9725 -0.0857 -0.0604 0.7045 23 2.1869 2.0536 0.0000 -0.1332 24 2.0765 2.0930 -0.0284 0.0165 -0.5799 25 2.0197 2.1328 0.0284 0.1131 3.9796 26 1.9665 0.9935 -0.7377 -0.9730 1.3190 27 1.9154 1.9533 0.1058 0.0378 0.3577 28 1.9159 2.1594 0.1037 0.2435 2.3471 29 1.9131 2.4055 0.3127 0.4924 1.5747 30 1.8884 1.8620 -0.1063 -0.0264 0.2481 31 1.8614 1.9416 0.0857 0.0802 0.9351 32 1.9665 1.0623 -0.7377 -0.9042 1.2258 33 1.8884 1.8784 -0.1063 -0.0100 0.0943 34 1.9131 2.3639 0.3127 0.4508 1.4417 35 1.9159 2.3836 0.1037 0.4677 4.5086 36 1.9154 1.9124 0.1058 -0.0031 -0.0289 37 1.8614 1.8482 0.0857 -0.0132 -0.1539 38 2.1869 2.0776 0.0000 -0.1093 39 2.0197 2.1156 0.0284 0.0959 3.3734 40 2.0765 2.0882 -0.0284 0.0117 -0.4110 41 0.7169 1.1020 0.6248 0.3851 0.6164 42 1.4497 1.5329 0.2317 0.0832 0.3591 43 2.7195 2.5966 -0.4156 -0.1229 0.2958 44 2.1233 2.2560 -0.1040 0.1327 -1.2765 45 2.1270 1.9706 -0.1055 -0.1564 1.4816 46 2.0329 1.9656 -0.0857 -0.0673 0.7852 47 0.3481 1.1097 0.8609 0.7616 0.8846 48 -2.8074 -2.1222 0.8746 0.6852 0.7834 49 -3.1343 -2.6518 0.5134 0.4825 0.9398 50 -0.0066 0.3995 0.5271 0.4061 0.7704 51 0.0122 0.0061 -0.0396 -0.0062 0.1554 52 3.1399 3.0574 -0.0259 -0.0826 3.1859 53 2.9395 3.0450 0.1011 0.1055 1.0442 54 0.1330 0.6572 0.4352 0.5242 1.2046 55 -2.4087 -1.6612 0.6942 0.7475 1.0767 56 2.1875 1.5502 -0.5837 -0.6374 1.0920 57 -0.6190 -0.8377 -0.2496 -0.2187 0.8762 58 3.1226 3.1272 0.0095 0.0046 59 -0.4875 -0.8328 -0.2579 -0.3453 1.3391 60 2.9892 3.0625 0.0762 0.0733 0.9623 61 0.4476 0.7442 0.3353 0.2966 0.8846 62 -1.2414 -1.0552 0.3919 0.1862 0.4750 63 2.9048 2.8939 -3.0196 -0.0109 0.0036 64 0.8644 0.4929 -0.4261 -0.3715 0.8720 65 1.9137 2.1789 0.3782 0.2652 0.7012 66 -0.2232 -0.1551 0.1083 0.0681 0.6286 67 -2.2637 -2.5562 2.7018 -0.2925 -0.1083 68 3.1416 3.1290 0.0000 -0.0126 69 -1.0202 -0.8146 0.3111 0.2055 0.6606 70 1.0033 1.5776 0.7012 0.5744 0.8191 71 -1.0033 -1.6389 -0.7012 -0.6357 0.9065 72 1.1182 0.7006 -0.3901 -0.4175 1.0703 73 3.1416 3.0929 0.0000 -0.0487 74 1.0202 1.0387 -0.3111 0.0186 -0.0596 75 -3.1416 -2.9049 3.1416 0.2367 0.0753 76 -1.1182 -0.5126 0.3901 0.6055 1.5523 77 1.0716 0.9613 -0.3070 -0.1103 0.3593 78 -2.0835 -2.2448 -0.2933 -0.1613 0.5499 79 -1.0341 -0.5247 0.5109 0.5094 0.9970 80 2.0940 2.5524 -2.6169 0.4584 -0.1752 81 -3.0746 -3.0201 3.1044 0.0545 0.0175 82 0.0535 0.0570 -0.0234 0.0035 -0.1483 83 -0.4059 -1.0663 -0.8320 -0.6605 0.7938 84 -0.0122 0.0165 0.0396 0.0288 0.7255 85 3.1343 2.6730 -0.5134 -0.4613 0.8985 86 2.7496 2.1387 -0.8458 -0.6109 0.7223 87 -3.1399 -3.0616 0.0259 0.0783 3.0217 88 0.0066 -0.4051 -0.5271 -0.4117 0.7811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4182 1.3335 1.5042 estimate D2E/DX2 ! ! R2 R(1,6) 3.5379 5.5438 1.5482 estimate D2E/DX2 ! ! R3 R(1,7) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! R4 R(1,12) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R5 R(2,3) 1.3483 1.5042 1.3335 estimate D2E/DX2 ! ! R6 R(2,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R7 R(3,4) 3.844 1.5482 6.0199 estimate D2E/DX2 ! ! R8 R(3,13) 1.0924 1.098 1.0868 estimate D2E/DX2 ! ! R9 R(3,14) 1.0941 1.0997 1.0885 estimate D2E/DX2 ! ! R10 R(4,5) 1.3496 1.5042 1.3335 estimate D2E/DX2 ! ! R11 R(4,15) 1.0941 1.0997 1.0885 estimate D2E/DX2 ! ! R12 R(4,16) 1.0924 1.098 1.0868 estimate D2E/DX2 ! ! R13 R(5,6) 1.4101 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(5,9) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(6,10) 1.0932 1.0885 1.098 estimate D2E/DX2 ! ! R16 R(6,11) 1.0933 1.0868 1.0997 estimate D2E/DX2 ! ! A1 A(2,1,6) 62.3574 38.1391 112.6708 estimate D2E/DX2 ! ! A2 A(2,1,7) 110.625 121.8653 109.7727 estimate D2E/DX2 ! ! A3 A(2,1,12) 131.2285 121.659 109.7472 estimate D2E/DX2 ! ! A4 A(6,1,7) 146.9549 155.4437 108.197 estimate D2E/DX2 ! ! A5 A(6,1,12) 90.3283 85.2109 109.611 estimate D2E/DX2 ! ! A6 A(7,1,12) 113.015 116.4752 106.6521 estimate D2E/DX2 ! ! A7 A(1,2,3) 117.6652 125.2997 125.2997 estimate D2E/DX2 ! ! A8 A(1,2,8) 119.9214 118.9768 115.7191 estimate D2E/DX2 ! ! A9 A(3,2,8) 122.2012 115.7191 118.9768 estimate D2E/DX2 ! ! A10 A(2,3,4) 56.9244 112.6708 28.1403 estimate D2E/DX2 ! ! A11 A(2,3,13) 111.9146 109.7472 121.8653 estimate D2E/DX2 ! ! A12 A(2,3,14) 123.7218 109.7727 121.659 estimate D2E/DX2 ! ! A13 A(4,3,13) 137.8246 109.611 145.4435 estimate D2E/DX2 ! ! A14 A(4,3,14) 106.6866 108.197 96.0196 estimate D2E/DX2 ! ! A15 A(13,3,14) 111.2448 106.6521 116.4752 estimate D2E/DX2 ! ! A16 A(3,4,5) 60.8631 112.6708 28.1403 estimate D2E/DX2 ! ! A17 A(3,4,15) 107.6229 108.197 96.0196 estimate D2E/DX2 ! ! A18 A(3,4,16) 135.4406 109.611 145.4435 estimate D2E/DX2 ! ! A19 A(5,4,15) 136.5679 109.7727 121.659 estimate D2E/DX2 ! ! A20 A(5,4,16) 109.5722 109.7472 121.8653 estimate D2E/DX2 ! ! A21 A(15,4,16) 105.8959 106.6521 116.4752 estimate D2E/DX2 ! ! A22 A(4,5,6) 119.0372 125.2997 125.2997 estimate D2E/DX2 ! ! A23 A(4,5,9) 121.2138 115.7191 118.9768 estimate D2E/DX2 ! ! A24 A(6,5,9) 119.6463 118.9768 115.7191 estimate D2E/DX2 ! ! A25 A(1,6,5) 63.1395 41.0725 112.6708 estimate D2E/DX2 ! ! A26 A(1,6,10) 87.8286 83.0622 109.611 estimate D2E/DX2 ! ! A27 A(1,6,11) 148.774 155.8183 108.197 estimate D2E/DX2 ! ! A28 A(5,6,10) 129.2616 121.659 109.7472 estimate D2E/DX2 ! ! A29 A(5,6,11) 112.9069 121.8653 109.7727 estimate D2E/DX2 ! ! A30 A(10,6,11) 112.6185 116.4752 106.6521 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 63.5822 19.945 118.5996 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -121.5932 -160.8526 -60.6259 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -151.9361 -179.5813 -120.75 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 22.8885 -0.3789 60.0245 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 0.3487 0.7016 -3.8402 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 175.1734 179.904 176.9343 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 174.4656 168.4189 180.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 37.6536 7.6191 57.4837 estimate D2E/DX2 ! ! D9 D(2,1,6,11) -95.1788 -138.006 -58.4509 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 88.8177 125.3363 58.4509 estimate D2E/DX2 ! ! D11 D(7,1,6,10) -47.9944 -35.4635 -64.0654 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 179.1733 178.9114 180.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) -47.7182 -27.9319 -57.4837 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 175.4697 171.2683 180.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) 42.6374 25.6431 64.0654 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -60.4582 -71.1249 -26.2163 estimate D2E/DX2 ! ! D17 D(1,2,3,13) 165.8097 166.4353 -179.5813 estimate D2E/DX2 ! ! D18 D(1,2,3,14) 28.2395 49.5255 0.7016 estimate D2E/DX2 ! ! D19 D(8,2,3,4) 124.843 109.6496 152.9861 estimate D2E/DX2 ! ! D20 D(8,2,3,13) -8.8891 -12.7902 -0.3789 estimate D2E/DX2 ! ! D21 D(8,2,3,14) -146.4592 -129.7 179.904 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 179.2771 180.0 180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,15) -46.675 -58.4509 -22.7978 estimate D2E/DX2 ! ! D24 D(2,3,4,16) 90.3926 57.4837 137.8368 estimate D2E/DX2 ! ! D25 D(13,3,4,5) -93.9044 -57.4837 -137.8368 estimate D2E/DX2 ! ! D26 D(13,3,4,15) 40.1435 64.0654 19.3654 estimate D2E/DX2 ! ! D27 D(13,3,4,16) 177.2111 180.0 180.0 estimate D2E/DX2 ! ! D28 D(14,3,4,5) 59.5138 58.4509 22.7978 estimate D2E/DX2 ! ! D29 D(14,3,4,15) -166.4383 -180.0 180.0 estimate D2E/DX2 ! ! D30 D(14,3,4,16) -29.3707 -64.0654 -19.3654 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 55.08 61.4004 26.2163 estimate D2E/DX2 ! ! D32 D(3,4,5,9) -128.6159 -119.3741 -152.9861 estimate D2E/DX2 ! ! D33 D(15,4,5,6) -30.0644 -59.25 -0.7016 estimate D2E/DX2 ! ! D34 D(15,4,5,9) 146.2398 119.9755 -179.904 estimate D2E/DX2 ! ! D35 D(16,4,5,6) -173.0391 -176.1598 179.5813 estimate D2E/DX2 ! ! D36 D(16,4,5,9) 3.265 3.0657 0.3789 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -61.0963 -23.2546 -118.5996 estimate D2E/DX2 ! ! D38 D(4,5,6,10) 0.9459 -0.7016 3.8402 estimate D2E/DX2 ! ! D39 D(4,5,6,11) 153.1525 179.5813 120.75 estimate D2E/DX2 ! ! D40 D(9,5,6,1) 122.5405 157.543 60.6259 estimate D2E/DX2 ! ! D41 D(9,5,6,10) -175.4173 -179.904 -176.9343 estimate D2E/DX2 ! ! D42 D(9,5,6,11) -23.2107 0.3789 -60.0245 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.145777 -1.319214 0.109349 2 6 0 -0.203596 -2.369896 0.249432 3 6 0 0.976623 -2.078765 0.832633 4 6 0 -0.240790 -0.387787 -2.397665 5 6 0 0.948920 -0.024786 -1.874075 6 6 0 1.920454 -1.017058 -1.629593 7 1 0 -2.165322 -1.713904 0.107541 8 1 0 -0.477967 -3.388587 -0.031936 9 1 0 1.191437 1.024488 -1.694104 10 1 0 1.872639 -2.093121 -1.816605 11 1 0 2.942207 -0.629526 -1.662698 12 1 0 -1.096251 -0.264492 0.392686 13 1 0 1.523770 -2.980201 1.117929 14 1 0 1.108693 -1.283905 1.572791 15 1 0 -0.609012 -1.173348 -3.064287 16 1 0 -0.822928 0.505026 -2.637149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418190 0.000000 3 C 2.367412 1.348258 0.000000 4 C 2.823416 3.307153 3.843999 0.000000 5 C 3.161846 3.367064 3.397920 1.349566 0.000000 6 C 3.537935 3.142052 2.842638 2.378422 1.410054 7 H 1.093278 2.073362 3.245104 3.426145 4.059363 8 H 2.179045 1.091869 2.139848 3.828542 4.092023 9 H 3.769344 4.152745 4.007583 2.130914 1.091869 10 H 3.663205 2.942085 2.796696 2.777118 2.265960 11 H 4.508595 4.072002 3.491487 3.275681 2.093701 12 H 1.093239 2.291306 2.789614 2.921143 3.062416 13 H 3.301907 2.027450 1.092406 4.711018 4.244646 14 H 2.688037 2.157026 1.094111 4.288200 3.673118 15 H 3.222012 3.546382 4.303487 1.094111 2.272213 16 H 3.312904 4.120813 4.685482 1.092406 2.000607 6 7 8 9 10 6 C 0.000000 7 H 4.494084 0.000000 8 H 3.732169 2.381425 0.000000 9 H 2.168764 4.691754 5.002495 0.000000 10 H 1.093239 4.489017 3.223140 3.193514 0.000000 11 H 1.093278 5.513300 4.687152 2.408722 1.819278 12 H 3.708973 1.823463 3.212873 3.354054 4.127852 13 H 3.400024 4.029118 2.344338 4.904642 3.085467 14 H 3.314427 3.612621 3.085827 4.001016 3.567415 15 H 2.912210 3.574185 3.757608 3.154283 2.925968 16 H 3.295156 3.776109 4.697485 2.284041 3.832720 11 12 13 14 15 11 H 0.000000 12 H 4.546097 0.000000 13 H 3.907623 3.842599 0.000000 14 H 3.776026 2.700672 1.804608 0.000000 15 H 3.856339 3.607504 5.030349 4.946234 0.000000 16 H 4.051296 3.137956 5.635105 4.965383 1.745035 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159580 -1.294546 -0.291327 2 6 0 -1.602085 -0.148087 0.416545 3 6 0 -1.623208 1.026561 -0.244935 4 6 0 1.586980 -1.016271 0.300830 5 6 0 1.654844 0.143251 -0.386362 6 6 0 1.166748 1.323049 0.212046 7 1 0 -1.623053 -2.198853 0.112005 8 1 0 -1.989654 -0.251007 1.432112 9 1 0 2.132692 0.192771 -1.366866 10 1 0 0.728571 1.465843 1.203400 11 1 0 1.655091 2.225296 -0.165747 12 1 0 -0.810123 -1.415748 -1.320094 13 1 0 -2.200917 1.784690 0.288772 14 1 0 -1.761106 1.111941 -1.326958 15 1 0 1.611893 -1.319660 1.351740 16 1 0 2.114419 -1.799013 -0.249145 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6592637 2.4471519 1.8141073 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.2053345961 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.17D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722998. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.505911286 A.U. after 14 cycles NFock= 14 Conv=0.24D-08 -V/T= 2.0038 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17964 -11.17841 -11.17776 -11.17250 -11.17186 Alpha occ. eigenvalues -- -11.17012 -1.07289 -1.05880 -0.90834 -0.89231 Alpha occ. eigenvalues -- -0.74750 -0.74387 -0.64094 -0.63438 -0.60572 Alpha occ. eigenvalues -- -0.59540 -0.51504 -0.51235 -0.48916 -0.48463 Alpha occ. eigenvalues -- -0.43483 -0.35354 -0.22657 Alpha virt. eigenvalues -- 0.05837 0.18886 0.25016 0.27754 0.28238 Alpha virt. eigenvalues -- 0.31864 0.32552 0.33041 0.34328 0.37603 Alpha virt. eigenvalues -- 0.38183 0.40391 0.41527 0.51584 0.52636 Alpha virt. eigenvalues -- 0.57947 0.58899 0.87869 0.88652 0.91572 Alpha virt. eigenvalues -- 0.93177 0.98046 1.01397 1.03810 1.04842 Alpha virt. eigenvalues -- 1.06804 1.09902 1.11050 1.14435 1.15995 Alpha virt. eigenvalues -- 1.17689 1.24514 1.27602 1.29445 1.31043 Alpha virt. eigenvalues -- 1.31884 1.33555 1.37415 1.38652 1.38903 Alpha virt. eigenvalues -- 1.39324 1.42852 1.48033 1.55640 1.56039 Alpha virt. eigenvalues -- 1.73032 1.79357 1.82206 2.05500 2.11094 Alpha virt. eigenvalues -- 2.18584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.280482 0.437333 -0.126711 0.076636 -0.010224 -0.006429 2 C 0.437333 5.252859 0.409358 -0.002051 -0.008612 -0.010644 3 C -0.126711 0.409358 5.294074 -0.004301 -0.001357 0.069734 4 C 0.076636 -0.002051 -0.004301 5.268583 0.432803 -0.122899 5 C -0.010224 -0.008612 -0.001357 0.432803 5.222219 0.432235 6 C -0.006429 -0.010644 0.069734 -0.122899 0.432235 5.277539 7 H 0.377246 -0.063327 0.004492 -0.000371 0.000060 0.000029 8 H -0.033646 0.406035 -0.037275 -0.000324 0.000004 0.000324 9 H 0.000345 0.000010 -0.000201 -0.039471 0.410113 -0.034768 10 H 0.000278 -0.000495 -0.003217 0.000113 -0.033667 0.390854 11 H 0.000030 0.000070 -0.000279 0.004216 -0.059059 0.377332 12 H 0.388724 -0.030353 -0.000163 -0.002816 -0.000038 0.000341 13 H 0.005455 -0.064787 0.384160 -0.000007 0.000037 0.000497 14 H -0.004824 -0.045881 0.397287 0.000000 -0.000281 -0.000561 15 H -0.001224 -0.000452 0.000010 0.387580 -0.026067 -0.003567 16 H 0.001019 0.000078 -0.000012 0.380561 -0.069697 0.005961 7 8 9 10 11 12 1 C 0.377246 -0.033646 0.000345 0.000278 0.000030 0.388724 2 C -0.063327 0.406035 0.000010 -0.000495 0.000070 -0.030353 3 C 0.004492 -0.037275 -0.000201 -0.003217 -0.000279 -0.000163 4 C -0.000371 -0.000324 -0.039471 0.000113 0.004216 -0.002816 5 C 0.000060 0.000004 0.410113 -0.033667 -0.059059 -0.000038 6 C 0.000029 0.000324 -0.034768 0.390854 0.377332 0.000341 7 H 0.523341 -0.002114 0.000001 -0.000001 0.000000 -0.028125 8 H -0.002114 0.437336 0.000000 0.000007 0.000001 0.001117 9 H 0.000001 0.000000 0.434907 0.001205 -0.001814 -0.000021 10 H -0.000001 0.000007 0.001205 0.448490 -0.028066 0.000000 11 H 0.000000 0.000001 -0.001814 -0.028066 0.516952 -0.000001 12 H -0.028125 0.001117 -0.000021 0.000000 -0.000001 0.447336 13 H -0.000163 -0.004015 0.000000 -0.000007 0.000000 0.000027 14 H 0.000076 0.001927 0.000005 0.000049 0.000003 0.000800 15 H 0.000029 0.000013 0.001453 0.000496 0.000044 0.000017 16 H -0.000007 0.000000 -0.005377 0.000022 -0.000151 0.000024 13 14 15 16 1 C 0.005455 -0.004824 -0.001224 0.001019 2 C -0.064787 -0.045881 -0.000452 0.000078 3 C 0.384160 0.397287 0.000010 -0.000012 4 C -0.000007 0.000000 0.387580 0.380561 5 C 0.000037 -0.000281 -0.026067 -0.069697 6 C 0.000497 -0.000561 -0.003567 0.005961 7 H -0.000163 0.000076 0.000029 -0.000007 8 H -0.004015 0.001927 0.000013 0.000000 9 H 0.000000 0.000005 0.001453 -0.005377 10 H -0.000007 0.000049 0.000496 0.000022 11 H 0.000000 0.000003 0.000044 -0.000151 12 H 0.000027 0.000800 0.000017 0.000024 13 H 0.526689 -0.031690 0.000000 0.000000 14 H -0.031690 0.472394 0.000000 0.000000 15 H 0.000000 0.000000 0.455839 -0.039043 16 H 0.000000 0.000000 -0.039043 0.544929 Mulliken charges: 1 1 C -0.384487 2 C -0.279142 3 C -0.385597 4 C -0.378252 5 C -0.288468 6 C -0.375977 7 H 0.188834 8 H 0.230611 9 H 0.233615 10 H 0.223940 11 H 0.190723 12 H 0.223132 13 H 0.183804 14 H 0.210697 15 H 0.224873 16 H 0.181694 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027479 2 C -0.048531 3 C 0.008905 4 C 0.028315 5 C -0.054853 6 C 0.038686 Electronic spatial extent (au): = 727.8262 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0019 Y= -0.2269 Z= 0.1139 Tot= 0.2539 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.2300 YY= -38.6478 ZZ= -35.8489 XY= -0.5504 XZ= -1.7572 YZ= 0.1595 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6545 YY= -1.0722 ZZ= 1.7267 XY= -0.5504 XZ= -1.7572 YZ= 0.1595 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1698 YYY= -0.6906 ZZZ= 0.1264 XYY= 0.7548 XXY= 0.1144 XXZ= -0.8293 XZZ= -0.4483 YZZ= -0.9909 YYZ= 1.0492 XYZ= -0.7441 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -621.1519 YYYY= -320.9431 ZZZZ= -90.9762 XXXY= -10.6448 XXXZ= -19.4316 YYYX= 4.2567 YYYZ= 1.3949 ZZZX= -2.5632 ZZZY= -0.7501 XXYY= -138.8068 XXZZ= -103.5349 YYZZ= -66.1527 XXYZ= -6.1409 YYXZ= 0.1312 ZZXY= -3.2665 N-N= 2.122053345961D+02 E-N=-9.621187080057D+02 KE= 2.306292936451D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.024192349 -0.032543953 -0.016054918 2 6 -0.038428949 0.058233718 0.002378000 3 6 0.037941888 -0.029385443 0.024798990 4 6 -0.066008804 0.042469720 -0.014969974 5 6 0.044060362 -0.061990436 0.002047383 6 6 0.021539687 0.020472567 0.003364702 7 1 0.003587126 0.014240075 -0.016705145 8 1 0.004434062 0.015323539 -0.000745198 9 1 -0.004989342 -0.015123966 0.001048430 10 1 -0.013680593 0.021121169 -0.003938368 11 1 -0.005768092 -0.009605680 0.018760127 12 1 0.015905383 -0.021029654 0.001496913 13 1 0.012830198 0.013676723 -0.008461630 14 1 -0.001041619 0.000583410 -0.025615414 15 1 0.023817169 -0.007451041 0.025571673 16 1 -0.010006129 -0.008990748 0.007024429 ------------------------------------------------------------------- Cartesian Forces: Max 0.066008804 RMS 0.024228729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047584053 RMS 0.015447203 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. ITU= 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00478 0.00989 0.01112 0.01847 0.01888 Eigenvalues --- 0.01967 0.02057 0.02298 0.02355 0.02481 Eigenvalues --- 0.02858 0.03053 0.03865 0.03947 0.06559 Eigenvalues --- 0.06706 0.08561 0.09830 0.10101 0.10400 Eigenvalues --- 0.11468 0.12333 0.13044 0.13648 0.15904 Eigenvalues --- 0.15957 0.16910 0.21106 0.34342 0.34342 Eigenvalues --- 0.34436 0.34437 0.34441 0.34441 0.34536 Eigenvalues --- 0.34536 0.34597 0.34597 0.40007 0.43463 Eigenvalues --- 0.51448 0.552491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D10 D11 D15 1 0.29493 0.25386 0.24555 0.24410 0.23877 D9 D25 D26 D24 D30 1 0.23599 0.23473 0.23343 0.22563 0.22154 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.02882 0.02882 -0.01159 0.01967 2 R2 -0.59307 -0.59307 -0.00064 0.00989 3 R3 0.00186 0.00186 -0.01940 0.01112 4 R4 0.00137 0.00137 0.00898 0.01847 5 R5 -0.03067 -0.03067 0.00098 0.01888 6 R6 0.00000 0.00000 0.00065 0.00478 7 R7 0.66218 0.66218 0.00699 0.02057 8 R8 -0.00161 -0.00161 0.00093 0.02298 9 R9 -0.00162 -0.00162 -0.00284 0.02355 10 R10 -0.02983 -0.02983 -0.00874 0.02481 11 R11 -0.00162 -0.00162 0.00358 0.02858 12 R12 -0.00161 -0.00161 -0.00333 0.03053 13 R13 0.02712 0.02712 -0.00039 0.03865 14 R14 0.00000 0.00000 -0.00704 0.03947 15 R15 0.00137 0.00137 0.00801 0.06559 16 R16 0.00186 0.00186 -0.00875 0.06706 17 A1 0.07302 0.07302 -0.01465 0.08561 18 A2 -0.01982 -0.01982 -0.00103 0.09830 19 A3 0.00031 0.00031 0.01129 0.10101 20 A4 -0.04397 -0.04397 -0.00512 0.10400 21 A5 0.02185 0.02185 0.00787 0.11468 22 A6 -0.00994 -0.00994 0.00157 0.12333 23 A7 -0.00218 -0.00218 -0.02024 0.13044 24 A8 -0.00444 -0.00444 -0.00060 0.13648 25 A9 0.00672 0.00672 -0.00101 0.15904 26 A10 -0.09977 -0.09977 -0.00028 0.15957 27 A11 0.02004 0.02004 -0.00038 0.16910 28 A12 0.02214 0.02214 0.04413 0.21106 29 A13 0.03100 0.03100 -0.01244 0.34342 30 A14 -0.01999 -0.01999 -0.00046 0.34342 31 A15 0.01061 0.01061 -0.00682 0.34436 32 A16 -0.09432 -0.09432 -0.00033 0.34437 33 A17 0.00013 0.00013 -0.01345 0.34441 34 A18 0.03157 0.03157 0.00010 0.34441 35 A19 0.02266 0.02266 -0.00378 0.34536 36 A20 0.01037 0.01037 -0.00125 0.34536 37 A21 0.00689 0.00689 -0.00773 0.34597 38 A22 -0.00404 -0.00404 -0.00761 0.34597 39 A23 0.00755 0.00755 -0.00623 0.40007 40 A24 -0.00345 -0.00345 0.00130 0.43463 41 A25 0.07132 0.07132 0.03241 0.51448 42 A26 0.02131 0.02131 0.00306 0.55249 43 A27 -0.04150 -0.04150 0.000001000.00000 44 A28 0.00069 0.00069 0.000001000.00000 45 A29 -0.02099 -0.02099 0.000001000.00000 46 A30 -0.00983 -0.00983 0.000001000.00000 47 D1 0.11972 0.11972 0.000001000.00000 48 D2 0.12132 0.12132 0.000001000.00000 49 D3 0.07108 0.07108 0.000001000.00000 50 D4 0.07268 0.07268 0.000001000.00000 51 D5 -0.00764 -0.00764 0.000001000.00000 52 D6 -0.00605 -0.00605 0.000001000.00000 53 D7 0.01165 0.01165 0.000001000.00000 54 D8 0.06984 0.06984 0.000001000.00000 55 D9 0.10787 0.10787 0.000001000.00000 56 D10 -0.09356 -0.09356 0.000001000.00000 57 D11 -0.03537 -0.03537 0.000001000.00000 58 D12 0.00266 0.00266 0.000001000.00000 59 D13 -0.04643 -0.04643 0.000001000.00000 60 D14 0.01176 0.01176 0.000001000.00000 61 D15 0.04978 0.04978 0.000001000.00000 62 D16 0.04429 0.04429 0.000001000.00000 63 D17 0.01096 0.01096 0.000001000.00000 64 D18 -0.06604 -0.06604 0.000001000.00000 65 D19 0.04329 0.04329 0.000001000.00000 66 D20 0.00996 0.00996 0.000001000.00000 67 D21 -0.06704 -0.06704 0.000001000.00000 68 D22 0.00287 0.00287 0.000001000.00000 69 D23 0.03803 0.03803 0.000001000.00000 70 D24 0.10198 0.10198 0.000001000.00000 71 D25 -0.10007 -0.10007 0.000001000.00000 72 D26 -0.06492 -0.06492 0.000001000.00000 73 D27 -0.00096 -0.00096 0.000001000.00000 74 D28 -0.03784 -0.03784 0.000001000.00000 75 D29 -0.00268 -0.00268 0.000001000.00000 76 D30 0.06127 0.06127 0.000001000.00000 77 D31 -0.03139 -0.03139 0.000001000.00000 78 D32 -0.03050 -0.03050 0.000001000.00000 79 D33 0.08757 0.08757 0.000001000.00000 80 D34 0.08846 0.08846 0.000001000.00000 81 D35 0.00240 0.00240 0.000001000.00000 82 D36 0.00329 0.00329 0.000001000.00000 83 D37 -0.11029 -0.11029 0.000001000.00000 84 D38 0.00910 0.00910 0.000001000.00000 85 D39 -0.07012 -0.07012 0.000001000.00000 86 D40 -0.11158 -0.11158 0.000001000.00000 87 D41 0.00781 0.00781 0.000001000.00000 88 D42 -0.07141 -0.07141 0.000001000.00000 RFO step: Lambda0=2.503679240D-02 Lambda=-3.24925809D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.147 Iteration 1 RMS(Cart)= 0.03972647 RMS(Int)= 0.00375009 Iteration 2 RMS(Cart)= 0.00547095 RMS(Int)= 0.00022742 Iteration 3 RMS(Cart)= 0.00000503 RMS(Int)= 0.00022739 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67999 -0.01450 0.00000 0.00642 0.00638 2.68637 R2 6.68573 -0.02244 0.00000 -0.23620 -0.23637 6.44936 R3 2.06600 -0.00846 0.00000 -0.00106 -0.00106 2.06494 R4 2.06592 -0.01918 0.00000 -0.00330 -0.00330 2.06262 R5 2.54784 0.04758 0.00000 -0.00347 -0.00333 2.54450 R6 2.06333 -0.01522 0.00000 -0.00296 -0.00296 2.06038 R7 7.26410 -0.02903 0.00000 0.16776 0.16784 7.43194 R8 2.06435 -0.00707 0.00000 -0.00189 -0.00189 2.06246 R9 2.06757 -0.01703 0.00000 -0.00385 -0.00385 2.06372 R10 2.55031 0.04158 0.00000 -0.00392 -0.00377 2.54654 R11 2.06757 -0.01825 0.00000 -0.00409 -0.00409 2.06348 R12 2.06435 -0.00356 0.00000 -0.00121 -0.00121 2.06314 R13 2.66462 -0.01018 0.00000 0.00669 0.00666 2.67128 R14 2.06333 -0.01547 0.00000 -0.00301 -0.00301 2.06033 R15 2.06592 -0.01952 0.00000 -0.00337 -0.00337 2.06255 R16 2.06600 -0.00936 0.00000 -0.00123 -0.00123 2.06476 A1 1.08834 -0.01799 0.00000 0.01713 0.01743 1.10578 A2 1.93077 0.02045 0.00000 0.00443 0.00492 1.93569 A3 2.29037 -0.02095 0.00000 -0.01102 -0.01137 2.27900 A4 2.56485 0.00058 0.00000 -0.01798 -0.01832 2.54653 A5 1.57653 -0.00422 0.00000 0.00535 0.00559 1.58211 A6 1.97248 0.00431 0.00000 -0.00085 -0.00112 1.97137 A7 2.05365 0.04067 0.00000 0.01217 0.01236 2.06601 A8 2.09302 -0.02194 0.00000 -0.00804 -0.00817 2.08486 A9 2.13281 -0.01803 0.00000 -0.00319 -0.00331 2.12950 A10 0.99352 -0.02381 0.00000 -0.03916 -0.03855 0.95497 A11 1.95328 0.02031 0.00000 0.01535 0.01519 1.96847 A12 2.15935 -0.00474 0.00000 0.00716 0.00630 2.16566 A13 2.40549 -0.00058 0.00000 0.00929 0.00909 2.41458 A14 1.86203 -0.00164 0.00000 -0.01228 -0.01199 1.85004 A15 1.94159 0.00124 0.00000 0.00624 0.00605 1.94764 A16 1.06226 -0.02303 0.00000 -0.03770 -0.03718 1.02508 A17 1.87837 -0.00111 0.00000 -0.00583 -0.00600 1.87237 A18 2.36388 -0.00053 0.00000 0.00941 0.00921 2.37310 A19 2.38356 -0.01720 0.00000 -0.00261 -0.00335 2.38021 A20 1.91240 0.02125 0.00000 0.01347 0.01342 1.92581 A21 1.84823 0.00498 0.00000 0.00759 0.00759 1.85582 A22 2.07759 0.03939 0.00000 0.01012 0.01015 2.08774 A23 2.11558 -0.01891 0.00000 -0.00292 -0.00296 2.11262 A24 2.08822 -0.01997 0.00000 -0.00662 -0.00665 2.08157 A25 1.10199 -0.02043 0.00000 0.01537 0.01559 1.11758 A26 1.53290 -0.00364 0.00000 0.00569 0.00593 1.53883 A27 2.59660 0.00198 0.00000 -0.01695 -0.01727 2.57933 A28 2.25604 -0.01780 0.00000 -0.00834 -0.00864 2.24741 A29 1.97060 0.01943 0.00000 0.00193 0.00229 1.97289 A30 1.96556 0.00356 0.00000 -0.00038 -0.00057 1.96499 D1 1.10972 -0.01075 0.00000 0.03040 0.03029 1.14001 D2 -2.12220 -0.00324 0.00000 0.04175 0.04163 -2.08058 D3 -2.65179 -0.01620 0.00000 0.00691 0.00694 -2.64485 D4 0.39948 -0.00869 0.00000 0.01827 0.01827 0.41775 D5 0.00609 -0.00278 0.00000 -0.01126 -0.01112 -0.00503 D6 3.05735 0.00472 0.00000 0.00010 0.00022 3.05757 D7 3.04500 0.00480 0.00000 0.00870 0.00863 3.05363 D8 0.65718 0.01239 0.00000 0.03287 0.03275 0.68993 D9 -1.66118 0.00887 0.00000 0.04625 0.04604 -1.61515 D10 1.55016 -0.00612 0.00000 -0.03854 -0.03836 1.51180 D11 -0.83766 0.00147 0.00000 -0.01437 -0.01424 -0.85190 D12 3.12716 -0.00205 0.00000 -0.00100 -0.00095 3.12621 D13 -0.83284 -0.00818 0.00000 -0.01911 -0.01906 -0.85190 D14 3.06252 -0.00058 0.00000 0.00505 0.00506 3.06759 D15 0.74416 -0.00410 0.00000 0.01843 0.01834 0.76251 D16 -1.05520 0.00388 0.00000 0.02339 0.02346 -1.03173 D17 2.89392 0.01348 0.00000 0.01761 0.01756 2.91148 D18 0.49287 -0.01146 0.00000 -0.02499 -0.02498 0.46789 D19 2.17892 -0.00369 0.00000 0.01200 0.01206 2.19098 D20 -0.15514 0.00591 0.00000 0.00622 0.00616 -0.14898 D21 -2.55620 -0.01903 0.00000 -0.03638 -0.03638 -2.59258 D22 3.12898 0.00455 0.00000 0.00488 0.00494 3.13392 D23 -0.81463 -0.01246 0.00000 0.00827 0.00880 -0.80583 D24 1.57765 -0.00480 0.00000 0.02830 0.02850 1.60615 D25 -1.63894 0.01132 0.00000 -0.02112 -0.02130 -1.66024 D26 0.70064 -0.00569 0.00000 -0.01773 -0.01744 0.68320 D27 3.09292 0.00197 0.00000 0.00230 0.00226 3.09518 D28 1.03871 0.00862 0.00000 -0.01184 -0.01225 1.02646 D29 -2.90490 -0.00839 0.00000 -0.00844 -0.00839 -2.91329 D30 -0.51262 -0.00073 0.00000 0.01158 0.01131 -0.50131 D31 0.96133 -0.00312 0.00000 -0.01620 -0.01612 0.94521 D32 -2.24477 0.00532 0.00000 -0.00582 -0.00580 -2.25057 D33 -0.52472 0.01297 0.00000 0.03314 0.03297 -0.49175 D34 2.55237 0.02141 0.00000 0.04352 0.04329 2.59565 D35 -3.02010 -0.01236 0.00000 -0.01037 -0.01023 -3.03033 D36 0.05698 -0.00391 0.00000 0.00000 0.00009 0.05707 D37 -1.06633 0.01635 0.00000 -0.02448 -0.02460 -1.09093 D38 0.01651 0.00392 0.00000 0.01158 0.01142 0.02793 D39 2.67301 0.01970 0.00000 -0.00505 -0.00515 2.66786 D40 2.13874 0.00805 0.00000 -0.03482 -0.03485 2.10388 D41 -3.06161 -0.00439 0.00000 0.00124 0.00117 -3.06044 D42 -0.40510 0.01139 0.00000 -0.01539 -0.01541 -0.42051 Item Value Threshold Converged? Maximum Force 0.047584 0.000450 NO RMS Force 0.015447 0.000300 NO Maximum Displacement 0.124403 0.001800 NO RMS Displacement 0.044159 0.001200 NO Predicted change in Energy=-4.690719D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.095342 -1.306340 0.071538 2 6 0 -0.163841 -2.365437 0.248944 3 6 0 1.000356 -2.096391 0.869673 4 6 0 -0.268035 -0.369064 -2.427986 5 6 0 0.910656 -0.030098 -1.869653 6 6 0 1.868929 -1.033044 -1.597587 7 1 0 -2.118776 -1.688084 0.041710 8 1 0 -0.438978 -3.377147 -0.050232 9 1 0 1.158843 1.012525 -1.669534 10 1 0 1.813523 -2.104127 -1.800034 11 1 0 2.894874 -0.657245 -1.604186 12 1 0 -1.041069 -0.256465 0.365081 13 1 0 1.541832 -2.997876 1.161722 14 1 0 1.134478 -1.293461 1.597642 15 1 0 -0.631695 -1.158811 -3.088592 16 1 0 -0.842654 0.525989 -2.674257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421567 0.000000 3 C 2.377635 1.346494 0.000000 4 C 2.794735 3.341005 3.932814 0.000000 5 C 3.069371 3.331186 3.432421 1.347570 0.000000 6 C 3.412853 3.052393 2.823561 2.386848 1.413579 7 H 1.092720 2.079308 3.252879 3.356257 3.947111 8 H 2.175749 1.090305 2.135004 3.838164 4.041601 9 H 3.672848 4.103739 4.017219 2.126034 1.090279 10 H 3.549752 2.859469 2.790812 2.781663 2.263098 11 H 4.376208 3.963300 3.432246 3.281111 2.097834 12 H 1.091490 2.287089 2.794165 2.900256 2.975652 13 H 3.317301 2.035305 1.091405 4.803361 4.288977 14 H 2.702084 2.157256 1.092074 4.362022 3.697068 15 H 3.197367 3.579662 4.382979 1.091948 2.266860 16 H 3.310690 4.167281 4.778388 1.091767 2.007665 6 7 8 9 10 6 C 0.000000 7 H 4.360982 0.000000 8 H 3.635321 2.383928 0.000000 9 H 2.166507 4.578693 4.944127 0.000000 10 H 1.091455 4.362120 3.123483 3.187344 0.000000 11 H 1.092626 5.376643 4.574626 2.409608 1.816905 12 H 3.594889 1.820866 3.205254 3.254167 4.031163 13 H 3.403138 4.045990 2.352932 4.924024 3.105576 14 H 3.288879 3.627715 3.087556 3.999075 3.558438 15 H 2.914109 3.505757 3.766933 3.151897 2.921146 16 H 3.307942 3.729220 4.720479 2.291763 3.838887 11 12 13 14 15 11 H 0.000000 12 H 4.419308 0.000000 13 H 3.867754 3.849851 0.000000 14 H 3.708836 2.706949 1.805823 0.000000 15 H 3.858979 3.593003 5.115814 5.009819 0.000000 16 H 4.063768 3.144706 5.728711 5.046639 1.747778 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.005234 -1.337189 -0.292594 2 6 0 -1.573330 -0.241741 0.413177 3 6 0 -1.736741 0.924502 -0.239678 4 6 0 1.695808 -0.920127 0.291337 5 6 0 1.624289 0.243367 -0.384763 6 6 0 1.014005 1.366143 0.219502 7 1 0 -1.363640 -2.288009 0.109304 8 1 0 -1.929739 -0.387991 1.433151 9 1 0 2.074197 0.348373 -1.372318 10 1 0 0.583080 1.454764 1.218363 11 1 0 1.399406 2.316651 -0.157104 12 1 0 -0.660729 -1.414462 -1.325404 13 1 0 -2.378417 1.624066 0.298865 14 1 0 -1.869856 1.007430 -1.320431 15 1 0 1.742073 -1.223899 1.339160 16 1 0 2.290849 -1.646655 -0.265474 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7319622 2.4652444 1.8341295 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9013574832 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.16D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999254 -0.004009 -0.000945 -0.038395 Ang= -4.43 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723079. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.510618770 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0037 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 -0.024109648 -0.032839164 -0.014873381 2 6 -0.041423239 0.057120263 -0.000129957 3 6 0.034861450 -0.025755275 0.021987559 4 6 -0.063875211 0.038407065 -0.012134293 5 6 0.048691654 -0.061463513 0.004898645 6 6 0.021415775 0.022631205 0.001475476 7 1 0.004484605 0.013205681 -0.015416434 8 1 0.004429009 0.013769603 -0.000197421 9 1 -0.004827493 -0.013645395 0.000316326 10 1 -0.012896684 0.019945706 -0.003820519 11 1 -0.006321984 -0.009006443 0.017451227 12 1 0.015063149 -0.019811886 0.001771868 13 1 0.011966318 0.012921220 -0.008377820 14 1 -0.000917851 0.000702334 -0.024222243 15 1 0.022718607 -0.007621310 0.024319076 16 1 -0.009258459 -0.008560093 0.006951890 ------------------------------------------------------------------- Cartesian Forces: Max 0.063875211 RMS 0.023668259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.046896582 RMS 0.014835017 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 ITU= 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00481 0.00998 0.01192 0.01836 0.01937 Eigenvalues --- 0.02006 0.02051 0.02301 0.02359 0.02412 Eigenvalues --- 0.02900 0.03143 0.03712 0.03774 0.06536 Eigenvalues --- 0.06650 0.08441 0.09849 0.10357 0.10547 Eigenvalues --- 0.11592 0.12171 0.12970 0.13581 0.15929 Eigenvalues --- 0.15970 0.16966 0.21127 0.34342 0.34342 Eigenvalues --- 0.34434 0.34437 0.34441 0.34443 0.34534 Eigenvalues --- 0.34536 0.34597 0.34602 0.39819 0.43458 Eigenvalues --- 0.51482 0.552501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D25 D26 D10 1 0.28367 0.26062 0.24098 0.23837 0.23762 D11 D15 D24 D9 D30 1 0.23679 0.23229 0.23192 0.22978 0.22697 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.02869 0.02869 -0.01752 0.01836 2 R2 -0.59283 -0.59283 -0.00015 0.00998 3 R3 0.00188 0.00188 -0.01741 0.01192 4 R4 0.00141 0.00141 0.00079 0.00481 5 R5 -0.02975 -0.02975 0.00776 0.01937 6 R6 0.00003 0.00003 0.00859 0.02006 7 R7 0.66112 0.66112 0.00152 0.02051 8 R8 -0.00159 -0.00159 0.00214 0.02301 9 R9 -0.00158 -0.00158 -0.00341 0.02359 10 R10 -0.02880 -0.02880 -0.00799 0.02412 11 R11 -0.00158 -0.00158 0.00570 0.02900 12 R12 -0.00160 -0.00160 -0.00307 0.03143 13 R13 0.02724 0.02724 0.00417 0.03712 14 R14 0.00003 0.00003 -0.00543 0.03774 15 R15 0.00141 0.00141 0.00890 0.06536 16 R16 0.00188 0.00188 -0.00679 0.06650 17 A1 0.07570 0.07570 -0.01375 0.08441 18 A2 -0.01824 -0.01824 -0.00024 0.09849 19 A3 -0.00219 -0.00219 0.01089 0.10357 20 A4 -0.04694 -0.04694 -0.00390 0.10547 21 A5 0.02323 0.02323 0.00725 0.11592 22 A6 -0.01063 -0.01063 0.00131 0.12171 23 A7 -0.00206 -0.00206 -0.01991 0.12970 24 A8 -0.00411 -0.00411 -0.00103 0.13581 25 A9 0.00632 0.00632 -0.00076 0.15929 26 A10 -0.09583 -0.09583 0.00000 0.15970 27 A11 0.01961 0.01961 0.00023 0.16966 28 A12 0.01942 0.01942 0.04080 0.21127 29 A13 0.02846 0.02846 -0.00813 0.34342 30 A14 -0.01974 -0.01974 -0.00803 0.34342 31 A15 0.01088 0.01088 -0.00809 0.34434 32 A16 -0.09145 -0.09145 -0.00034 0.34437 33 A17 -0.00147 -0.00147 -0.00087 0.34441 34 A18 0.02949 0.02949 -0.01165 0.34443 35 A19 0.01715 0.01715 -0.00339 0.34534 36 A20 0.01076 0.01076 0.00059 0.34536 37 A21 0.00866 0.00866 -0.00015 0.34597 38 A22 -0.00444 -0.00444 -0.01020 0.34602 39 A23 0.00741 0.00741 -0.00745 0.39819 40 A24 -0.00292 -0.00292 0.00063 0.43458 41 A25 0.07415 0.07415 0.03287 0.51482 42 A26 0.02286 0.02286 0.00249 0.55250 43 A27 -0.04484 -0.04484 0.000001000.00000 44 A28 -0.00121 -0.00121 0.000001000.00000 45 A29 -0.02023 -0.02023 0.000001000.00000 46 A30 -0.01021 -0.01021 0.000001000.00000 47 D1 0.12040 0.12040 0.000001000.00000 48 D2 0.12266 0.12266 0.000001000.00000 49 D3 0.07137 0.07137 0.000001000.00000 50 D4 0.07363 0.07363 0.000001000.00000 51 D5 -0.00764 -0.00764 0.000001000.00000 52 D6 -0.00538 -0.00538 0.000001000.00000 53 D7 0.01131 0.01131 0.000001000.00000 54 D8 0.06946 0.06946 0.000001000.00000 55 D9 0.10739 0.10739 0.000001000.00000 56 D10 -0.09321 -0.09321 0.000001000.00000 57 D11 -0.03507 -0.03507 0.000001000.00000 58 D12 0.00287 0.00287 0.000001000.00000 59 D13 -0.04636 -0.04636 0.000001000.00000 60 D14 0.01178 0.01178 0.000001000.00000 61 D15 0.04972 0.04972 0.000001000.00000 62 D16 0.04535 0.04535 0.000001000.00000 63 D17 0.01208 0.01208 0.000001000.00000 64 D18 -0.06736 -0.06736 0.000001000.00000 65 D19 0.04354 0.04354 0.000001000.00000 66 D20 0.01027 0.01027 0.000001000.00000 67 D21 -0.06917 -0.06917 0.000001000.00000 68 D22 0.00340 0.00340 0.000001000.00000 69 D23 0.03885 0.03885 0.000001000.00000 70 D24 0.10272 0.10272 0.000001000.00000 71 D25 -0.09965 -0.09965 0.000001000.00000 72 D26 -0.06419 -0.06419 0.000001000.00000 73 D27 -0.00033 -0.00033 0.000001000.00000 74 D28 -0.04172 -0.04172 0.000001000.00000 75 D29 -0.00626 -0.00626 0.000001000.00000 76 D30 0.05760 0.05760 0.000001000.00000 77 D31 -0.03188 -0.03188 0.000001000.00000 78 D32 -0.03070 -0.03070 0.000001000.00000 79 D33 0.08775 0.08775 0.000001000.00000 80 D34 0.08894 0.08894 0.000001000.00000 81 D35 0.00206 0.00206 0.000001000.00000 82 D36 0.00324 0.00324 0.000001000.00000 83 D37 -0.11227 -0.11227 0.000001000.00000 84 D38 0.00881 0.00881 0.000001000.00000 85 D39 -0.07085 -0.07085 0.000001000.00000 86 D40 -0.11376 -0.11376 0.000001000.00000 87 D41 0.00732 0.00732 0.000001000.00000 88 D42 -0.07234 -0.07234 0.000001000.00000 RFO step: Lambda0=2.895787168D-02 Lambda=-2.99384068D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.189 Iteration 1 RMS(Cart)= 0.03944548 RMS(Int)= 0.00465781 Iteration 2 RMS(Cart)= 0.00686408 RMS(Int)= 0.00025440 Iteration 3 RMS(Cart)= 0.00000806 RMS(Int)= 0.00025434 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68637 -0.01669 0.00000 0.00477 0.00468 2.69105 R2 6.44936 -0.01846 0.00000 -0.24509 -0.24525 6.20410 R3 2.06494 -0.00839 0.00000 -0.00160 -0.00160 2.06334 R4 2.06262 -0.01783 0.00000 -0.00399 -0.00399 2.05862 R5 2.54450 0.04690 0.00000 -0.00166 -0.00155 2.54296 R6 2.06038 -0.01384 0.00000 -0.00337 -0.00337 2.05701 R7 7.43194 -0.03131 0.00000 0.15247 0.15259 7.58453 R8 2.06246 -0.00698 0.00000 -0.00240 -0.00240 2.06006 R9 2.06372 -0.01574 0.00000 -0.00448 -0.00448 2.05924 R10 2.54654 0.04307 0.00000 -0.00160 -0.00146 2.54507 R11 2.06348 -0.01677 0.00000 -0.00471 -0.00471 2.05877 R12 2.06314 -0.00371 0.00000 -0.00158 -0.00158 2.06156 R13 2.67128 -0.01400 0.00000 0.00477 0.00469 2.67597 R14 2.06033 -0.01409 0.00000 -0.00344 -0.00344 2.05689 R15 2.06255 -0.01821 0.00000 -0.00410 -0.00410 2.05845 R16 2.06476 -0.00914 0.00000 -0.00176 -0.00176 2.06300 A1 1.10578 -0.01674 0.00000 0.01666 0.01693 1.12271 A2 1.93569 0.01928 0.00000 0.00751 0.00810 1.94379 A3 2.27900 -0.01962 0.00000 -0.01443 -0.01480 2.26421 A4 2.54653 0.00162 0.00000 -0.01982 -0.02016 2.52637 A5 1.58211 -0.00483 0.00000 0.00551 0.00581 1.58792 A6 1.97137 0.00420 0.00000 -0.00050 -0.00081 1.97055 A7 2.06601 0.03697 0.00000 0.01430 0.01449 2.08050 A8 2.08486 -0.01970 0.00000 -0.00883 -0.00898 2.07588 A9 2.12950 -0.01671 0.00000 -0.00443 -0.00458 2.12492 A10 0.95497 -0.02163 0.00000 -0.03919 -0.03857 0.91639 A11 1.96847 0.01836 0.00000 0.01660 0.01638 1.98485 A12 2.16566 -0.00563 0.00000 0.00577 0.00481 2.17046 A13 2.41458 -0.00130 0.00000 0.00851 0.00833 2.42291 A14 1.85004 -0.00134 0.00000 -0.01429 -0.01398 1.83606 A15 1.94764 0.00166 0.00000 0.00754 0.00733 1.95497 A16 1.02508 -0.02030 0.00000 -0.03737 -0.03690 0.98818 A17 1.87237 -0.00191 0.00000 -0.00871 -0.00901 1.86337 A18 2.37310 -0.00153 0.00000 0.00845 0.00831 2.38141 A19 2.38021 -0.01784 0.00000 -0.00806 -0.00883 2.37138 A20 1.92581 0.01922 0.00000 0.01553 0.01543 1.94125 A21 1.85582 0.00605 0.00000 0.01031 0.01037 1.86619 A22 2.08774 0.03594 0.00000 0.01183 0.01180 2.09954 A23 2.11262 -0.01754 0.00000 -0.00400 -0.00404 2.10859 A24 2.08157 -0.01802 0.00000 -0.00722 -0.00724 2.07433 A25 1.11758 -0.02004 0.00000 0.01329 0.01348 1.13106 A26 1.53883 -0.00412 0.00000 0.00620 0.00649 1.54532 A27 2.57933 0.00323 0.00000 -0.01854 -0.01887 2.56045 A28 2.24741 -0.01684 0.00000 -0.01096 -0.01123 2.23617 A29 1.97289 0.01886 0.00000 0.00472 0.00514 1.97803 A30 1.96499 0.00331 0.00000 0.00011 -0.00010 1.96490 D1 1.14001 -0.01175 0.00000 0.02824 0.02805 1.16806 D2 -2.08058 -0.00473 0.00000 0.04244 0.04226 -2.03832 D3 -2.64485 -0.01570 0.00000 0.00306 0.00306 -2.64179 D4 0.41775 -0.00867 0.00000 0.01726 0.01726 0.43501 D5 -0.00503 -0.00282 0.00000 -0.01369 -0.01352 -0.01855 D6 3.05757 0.00421 0.00000 0.00051 0.00068 3.05825 D7 3.05363 0.00460 0.00000 0.01047 0.01037 3.06400 D8 0.68993 0.01161 0.00000 0.03570 0.03559 0.72552 D9 -1.61515 0.00810 0.00000 0.04813 0.04789 -1.56726 D10 1.51180 -0.00550 0.00000 -0.03919 -0.03898 1.47283 D11 -0.85190 0.00151 0.00000 -0.01396 -0.01376 -0.86565 D12 3.12621 -0.00200 0.00000 -0.00153 -0.00147 3.12475 D13 -0.85190 -0.00756 0.00000 -0.01965 -0.01962 -0.87152 D14 3.06759 -0.00055 0.00000 0.00558 0.00560 3.07318 D15 0.76251 -0.00406 0.00000 0.01801 0.01789 0.78040 D16 -1.03173 0.00248 0.00000 0.02595 0.02606 -1.00567 D17 2.91148 0.01252 0.00000 0.02116 0.02113 2.93261 D18 0.46789 -0.01093 0.00000 -0.02734 -0.02731 0.44058 D19 2.19098 -0.00469 0.00000 0.01155 0.01161 2.20260 D20 -0.14898 0.00536 0.00000 0.00675 0.00668 -0.14230 D21 -2.59258 -0.01809 0.00000 -0.04175 -0.04175 -2.63433 D22 3.13392 0.00468 0.00000 0.00696 0.00702 3.14094 D23 -0.80583 -0.01215 0.00000 0.00807 0.00872 -0.79711 D24 1.60615 -0.00514 0.00000 0.02761 0.02783 1.63398 D25 -1.66024 0.01137 0.00000 -0.01805 -0.01826 -1.67850 D26 0.68320 -0.00545 0.00000 -0.01693 -0.01657 0.66663 D27 3.09518 0.00156 0.00000 0.00260 0.00254 3.09772 D28 1.02646 0.00882 0.00000 -0.01288 -0.01336 1.01310 D29 -2.91329 -0.00800 0.00000 -0.01176 -0.01167 -2.92496 D30 -0.50131 -0.00099 0.00000 0.00777 0.00745 -0.49386 D31 0.94521 -0.00078 0.00000 -0.01611 -0.01599 0.92921 D32 -2.25057 0.00696 0.00000 -0.00331 -0.00326 -2.25383 D33 -0.49175 0.01205 0.00000 0.03466 0.03439 -0.45736 D34 2.59565 0.01979 0.00000 0.04746 0.04713 2.64278 D35 -3.03033 -0.01085 0.00000 -0.01184 -0.01169 -3.04203 D36 0.05707 -0.00311 0.00000 0.00096 0.00105 0.05812 D37 -1.09093 0.01718 0.00000 -0.02147 -0.02162 -1.11255 D38 0.02793 0.00371 0.00000 0.01357 0.01337 0.04130 D39 2.66786 0.01913 0.00000 -0.00033 -0.00043 2.66744 D40 2.10388 0.00960 0.00000 -0.03413 -0.03419 2.06969 D41 -3.06044 -0.00387 0.00000 0.00091 0.00079 -3.05965 D42 -0.42051 0.01155 0.00000 -0.01298 -0.01300 -0.43351 Item Value Threshold Converged? Maximum Force 0.046897 0.000450 NO RMS Force 0.014835 0.000300 NO Maximum Displacement 0.138959 0.001800 NO RMS Displacement 0.045247 0.001200 NO Predicted change in Energy=-4.585459D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.043694 -1.292756 0.029607 2 6 0 -0.124378 -2.358463 0.246471 3 6 0 1.023680 -2.111721 0.903681 4 6 0 -0.296450 -0.351766 -2.453173 5 6 0 0.872445 -0.037965 -1.862350 6 6 0 1.816456 -1.050395 -1.563928 7 1 0 -2.070388 -1.659247 -0.031824 8 1 0 -0.398221 -3.363067 -0.070793 9 1 0 1.125091 0.997401 -1.641145 10 1 0 1.752469 -2.115380 -1.783590 11 1 0 2.846086 -0.688287 -1.540760 12 1 0 -0.983754 -0.248611 0.334420 13 1 0 1.561009 -3.012359 1.201212 14 1 0 1.161705 -1.299439 1.616838 15 1 0 -0.654021 -1.147684 -3.105527 16 1 0 -0.864937 0.544663 -2.704894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424045 0.000000 3 C 2.389298 1.345676 0.000000 4 C 2.758267 3.368163 4.013559 0.000000 5 C 2.970789 3.290212 3.460385 1.346796 0.000000 6 C 3.283070 2.958956 2.800715 2.396499 1.416061 7 H 1.091875 2.086458 3.263918 3.274033 3.826179 8 H 2.170923 1.088520 2.130087 3.841098 3.985044 9 H 3.569294 4.047974 4.019088 2.121420 1.088459 10 H 3.432626 2.775391 2.784345 2.785093 2.257499 11 H 4.238139 3.848030 3.364910 3.289571 2.102760 12 H 1.089377 2.279855 2.797326 2.872926 2.883686 13 H 3.333792 2.044417 1.090136 4.887069 4.325108 14 H 2.717191 2.157185 1.089700 4.425979 3.712107 15 H 3.162587 3.603110 4.451719 1.089453 2.259882 16 H 3.299327 4.205606 4.862619 1.090929 2.016886 6 7 8 9 10 6 C 0.000000 7 H 4.222037 0.000000 8 H 3.533087 2.387607 0.000000 9 H 2.162734 4.456319 4.878542 0.000000 10 H 1.089283 4.229773 3.019250 3.178569 0.000000 11 H 1.091695 5.233676 4.454299 2.411109 1.814265 12 H 3.476746 1.817911 3.194822 3.146845 3.931630 13 H 3.400082 4.066735 2.362113 4.934288 3.122543 14 H 3.256992 3.646090 3.088694 3.986386 3.546502 15 H 2.913631 3.422782 3.766028 3.148181 2.911211 16 H 3.322029 3.668191 4.735680 2.301466 3.843884 11 12 13 14 15 11 H 0.000000 12 H 4.286875 0.000000 13 H 3.817217 3.855575 0.000000 14 H 3.630575 2.711426 1.807287 0.000000 15 H 3.861385 3.570755 5.189545 5.061682 0.000000 16 H 4.080082 3.143379 5.813371 5.117163 1.751865 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.851685 -1.359946 -0.292942 2 6 0 -1.538314 -0.327861 0.407948 3 6 0 -1.837709 0.815638 -0.235181 4 6 0 1.791438 -0.818894 0.280816 5 6 0 1.586093 0.335627 -0.381582 6 6 0 0.864009 1.390245 0.228012 7 1 0 -1.099747 -2.345331 0.106647 8 1 0 -1.860209 -0.510450 1.431628 9 1 0 2.002475 0.489930 -1.375343 10 1 0 0.447344 1.426540 1.233800 11 1 0 1.141510 2.377378 -0.146634 12 1 0 -0.517316 -1.394522 -1.329158 13 1 0 -2.534533 1.454585 0.307572 14 1 0 -1.962325 0.899724 -1.314462 15 1 0 1.854611 -1.120276 1.325845 16 1 0 2.445198 -1.486436 -0.282311 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8501418 2.4804344 1.8585400 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.8188703449 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999309 -0.004109 -0.000834 -0.036940 Ang= -4.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723152. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.515066096 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0036 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 -0.024855213 -0.032419033 -0.013167105 2 6 -0.043192399 0.055016153 -0.002568078 3 6 0.030748839 -0.021958422 0.018571716 4 6 -0.060528927 0.033694176 -0.008554435 5 6 0.052542334 -0.060155687 0.007469611 6 6 0.021854642 0.024777947 -0.001080462 7 1 0.005293119 0.011871068 -0.013597472 8 1 0.004328934 0.011980505 0.000324971 9 1 -0.004558429 -0.011919920 -0.000382854 10 1 -0.011912877 0.018418431 -0.003649632 11 1 -0.006778970 -0.008189460 0.015717591 12 1 0.013949573 -0.018286501 0.002076543 13 1 0.010909912 0.012004720 -0.008175427 14 1 -0.000787813 0.000890859 -0.022512639 15 1 0.021349380 -0.007613816 0.022658007 16 1 -0.008362106 -0.008111020 0.006869665 ------------------------------------------------------------------- Cartesian Forces: Max 0.060528927 RMS 0.022835081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045035404 RMS 0.014014008 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00484 0.01004 0.01383 0.01901 0.01930 Eigenvalues --- 0.02130 0.02173 0.02287 0.02333 0.02371 Eigenvalues --- 0.02945 0.03219 0.03560 0.03651 0.06525 Eigenvalues --- 0.06617 0.08382 0.09863 0.10622 0.10705 Eigenvalues --- 0.11725 0.12024 0.12905 0.13555 0.15955 Eigenvalues --- 0.15985 0.17050 0.21126 0.34342 0.34343 Eigenvalues --- 0.34434 0.34437 0.34441 0.34445 0.34534 Eigenvalues --- 0.34537 0.34597 0.34603 0.39624 0.43473 Eigenvalues --- 0.51485 0.552531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D12 D27 D25 D26 D24 1 0.27296 0.26732 0.24746 0.24375 0.23745 D30 D10 D11 D15 D9 1 0.23201 0.22910 0.22907 0.22618 0.22389 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.02847 0.02847 -0.02426 0.01930 2 R2 -0.59079 -0.59079 0.00036 0.01004 3 R3 0.00195 0.00195 -0.01396 0.01383 4 R4 0.00157 0.00157 0.00887 0.01901 5 R5 -0.02901 -0.02901 0.00073 0.00484 6 R6 0.00016 0.00016 -0.00521 0.02130 7 R7 0.66131 0.66131 0.00750 0.02173 8 R8 -0.00152 -0.00152 0.00518 0.02287 9 R9 -0.00143 -0.00143 -0.00523 0.02333 10 R10 -0.02788 -0.02788 0.00138 0.02371 11 R11 -0.00142 -0.00142 0.00591 0.02945 12 R12 -0.00156 -0.00156 -0.00247 0.03219 13 R13 0.02734 0.02734 -0.00634 0.03560 14 R14 0.00016 0.00016 0.00373 0.03651 15 R15 0.00158 0.00158 0.00893 0.06525 16 R16 0.00196 0.00196 -0.00518 0.06617 17 A1 0.07878 0.07878 -0.01271 0.08382 18 A2 -0.01677 -0.01677 -0.00005 0.09863 19 A3 -0.00438 -0.00438 0.01054 0.10622 20 A4 -0.05002 -0.05002 -0.00110 0.10705 21 A5 0.02495 0.02495 0.00633 0.11725 22 A6 -0.01155 -0.01155 0.00157 0.12024 23 A7 -0.00236 -0.00236 -0.01972 0.12905 24 A8 -0.00350 -0.00350 -0.00183 0.13555 25 A9 0.00600 0.00600 -0.00044 0.15955 26 A10 -0.09157 -0.09157 -0.00030 0.15985 27 A11 0.01863 0.01863 0.00113 0.17050 28 A12 0.01645 0.01645 0.03663 0.21126 29 A13 0.02615 0.02615 -0.00278 0.34342 30 A14 -0.01924 -0.01924 -0.00981 0.34343 31 A15 0.01105 0.01105 -0.00797 0.34434 32 A16 -0.08846 -0.08846 -0.00027 0.34437 33 A17 -0.00342 -0.00342 -0.00027 0.34441 34 A18 0.02777 0.02777 -0.01046 0.34445 35 A19 0.01187 0.01187 -0.00334 0.34534 36 A20 0.01071 0.01071 -0.00019 0.34537 37 A21 0.01051 0.01051 0.00003 0.34597 38 A22 -0.00537 -0.00537 -0.00917 0.34603 39 A23 0.00746 0.00746 -0.00858 0.39624 40 A24 -0.00205 -0.00205 -0.00030 0.43473 41 A25 0.07740 0.07740 0.03252 0.51485 42 A26 0.02473 0.02473 0.00164 0.55253 43 A27 -0.04836 -0.04836 0.000001000.00000 44 A28 -0.00279 -0.00279 0.000001000.00000 45 A29 -0.01960 -0.01960 0.000001000.00000 46 A30 -0.01077 -0.01077 0.000001000.00000 47 D1 0.12131 0.12131 0.000001000.00000 48 D2 0.12382 0.12382 0.000001000.00000 49 D3 0.07228 0.07228 0.000001000.00000 50 D4 0.07479 0.07479 0.000001000.00000 51 D5 -0.00718 -0.00718 0.000001000.00000 52 D6 -0.00467 -0.00467 0.000001000.00000 53 D7 0.01071 0.01071 0.000001000.00000 54 D8 0.06875 0.06875 0.000001000.00000 55 D9 0.10646 0.10646 0.000001000.00000 56 D10 -0.09258 -0.09258 0.000001000.00000 57 D11 -0.03454 -0.03454 0.000001000.00000 58 D12 0.00316 0.00316 0.000001000.00000 59 D13 -0.04627 -0.04627 0.000001000.00000 60 D14 0.01177 0.01177 0.000001000.00000 61 D15 0.04948 0.04948 0.000001000.00000 62 D16 0.04619 0.04619 0.000001000.00000 63 D17 0.01262 0.01262 0.000001000.00000 64 D18 -0.06839 -0.06839 0.000001000.00000 65 D19 0.04398 0.04398 0.000001000.00000 66 D20 0.01041 0.01041 0.000001000.00000 67 D21 -0.07059 -0.07059 0.000001000.00000 68 D22 0.00378 0.00378 0.000001000.00000 69 D23 0.04012 0.04012 0.000001000.00000 70 D24 0.10355 0.10355 0.000001000.00000 71 D25 -0.09961 -0.09961 0.000001000.00000 72 D26 -0.06326 -0.06326 0.000001000.00000 73 D27 0.00016 0.00016 0.000001000.00000 74 D28 -0.04569 -0.04569 0.000001000.00000 75 D29 -0.00935 -0.00935 0.000001000.00000 76 D30 0.05408 0.05408 0.000001000.00000 77 D31 -0.03216 -0.03216 0.000001000.00000 78 D32 -0.03113 -0.03113 0.000001000.00000 79 D33 0.08743 0.08743 0.000001000.00000 80 D34 0.08846 0.08846 0.000001000.00000 81 D35 0.00217 0.00217 0.000001000.00000 82 D36 0.00321 0.00321 0.000001000.00000 83 D37 -0.11493 -0.11493 0.000001000.00000 84 D38 0.00803 0.00803 0.000001000.00000 85 D39 -0.07235 -0.07235 0.000001000.00000 86 D40 -0.11617 -0.11617 0.000001000.00000 87 D41 0.00679 0.00679 0.000001000.00000 88 D42 -0.07359 -0.07359 0.000001000.00000 RFO step: Lambda0=3.575425529D-02 Lambda=-2.62076004D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.211 Iteration 1 RMS(Cart)= 0.03924751 RMS(Int)= 0.00475822 Iteration 2 RMS(Cart)= 0.00701008 RMS(Int)= 0.00027037 Iteration 3 RMS(Cart)= 0.00000833 RMS(Int)= 0.00027030 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69105 -0.01837 0.00000 0.00366 0.00354 2.69459 R2 6.20410 -0.01293 0.00000 -0.24616 -0.24626 5.95784 R3 2.06334 -0.00820 0.00000 -0.00181 -0.00181 2.06153 R4 2.05862 -0.01618 0.00000 -0.00401 -0.00401 2.05461 R5 2.54296 0.04504 0.00000 -0.00095 -0.00082 2.54214 R6 2.05701 -0.01224 0.00000 -0.00328 -0.00328 2.05372 R7 7.58453 -0.03338 0.00000 0.15026 0.15033 7.73486 R8 2.06006 -0.00677 0.00000 -0.00258 -0.00258 2.05748 R9 2.05924 -0.01417 0.00000 -0.00447 -0.00447 2.05476 R10 2.54507 0.04353 0.00000 -0.00033 -0.00019 2.54489 R11 2.05877 -0.01501 0.00000 -0.00468 -0.00468 2.05408 R12 2.06156 -0.00389 0.00000 -0.00182 -0.00182 2.05974 R13 2.67597 -0.01800 0.00000 0.00303 0.00292 2.67888 R14 2.05689 -0.01247 0.00000 -0.00335 -0.00335 2.05354 R15 2.05845 -0.01657 0.00000 -0.00414 -0.00414 2.05431 R16 2.06300 -0.00878 0.00000 -0.00194 -0.00194 2.06106 A1 1.12271 -0.01513 0.00000 0.01815 0.01845 1.14116 A2 1.94379 0.01763 0.00000 0.00897 0.00959 1.95338 A3 2.26421 -0.01795 0.00000 -0.01635 -0.01674 2.24746 A4 2.52637 0.00266 0.00000 -0.02062 -0.02102 2.50535 A5 1.58792 -0.00535 0.00000 0.00584 0.00619 1.59411 A6 1.97055 0.00404 0.00000 -0.00089 -0.00122 1.96933 A7 2.08050 0.03261 0.00000 0.01426 0.01450 2.09500 A8 2.07588 -0.01700 0.00000 -0.00838 -0.00855 2.06732 A9 2.12492 -0.01520 0.00000 -0.00496 -0.00514 2.11978 A10 0.91639 -0.01918 0.00000 -0.03810 -0.03750 0.87889 A11 1.98485 0.01618 0.00000 0.01602 0.01579 2.00064 A12 2.17046 -0.00634 0.00000 0.00477 0.00376 2.17422 A13 2.42291 -0.00186 0.00000 0.00775 0.00759 2.43050 A14 1.83606 -0.00122 0.00000 -0.01528 -0.01496 1.82110 A15 1.95497 0.00210 0.00000 0.00833 0.00809 1.96305 A16 0.98818 -0.01706 0.00000 -0.03567 -0.03525 0.95293 A17 1.86337 -0.00293 0.00000 -0.01088 -0.01124 1.85213 A18 2.38141 -0.00241 0.00000 0.00752 0.00743 2.38884 A19 2.37138 -0.01799 0.00000 -0.01131 -0.01207 2.35931 A20 1.94125 0.01674 0.00000 0.01550 0.01540 1.95665 A21 1.86619 0.00713 0.00000 0.01218 0.01227 1.87847 A22 2.09954 0.03173 0.00000 0.01129 0.01127 2.11082 A23 2.10859 -0.01590 0.00000 -0.00422 -0.00425 2.10433 A24 2.07433 -0.01557 0.00000 -0.00658 -0.00661 2.06772 A25 1.13106 -0.01931 0.00000 0.01334 0.01356 1.14462 A26 1.54532 -0.00456 0.00000 0.00671 0.00706 1.55238 A27 2.56045 0.00445 0.00000 -0.01938 -0.01976 2.54069 A28 2.23617 -0.01563 0.00000 -0.01241 -0.01268 2.22350 A29 1.97803 0.01790 0.00000 0.00614 0.00656 1.98459 A30 1.96490 0.00303 0.00000 -0.00003 -0.00024 1.96465 D1 1.16806 -0.01234 0.00000 0.02782 0.02761 1.19567 D2 -2.03832 -0.00595 0.00000 0.04335 0.04317 -1.99514 D3 -2.64179 -0.01467 0.00000 0.00283 0.00285 -2.63895 D4 0.43501 -0.00828 0.00000 0.01837 0.01841 0.45342 D5 -0.01855 -0.00284 0.00000 -0.01503 -0.01485 -0.03340 D6 3.05825 0.00355 0.00000 0.00050 0.00072 3.05897 D7 3.06400 0.00430 0.00000 0.01143 0.01131 3.07531 D8 0.72552 0.01064 0.00000 0.03751 0.03739 0.76291 D9 -1.56726 0.00718 0.00000 0.04943 0.04917 -1.51809 D10 1.47283 -0.00480 0.00000 -0.03946 -0.03924 1.43359 D11 -0.86565 0.00154 0.00000 -0.01338 -0.01316 -0.87882 D12 3.12475 -0.00192 0.00000 -0.00146 -0.00138 3.12336 D13 -0.87152 -0.00687 0.00000 -0.02012 -0.02010 -0.89162 D14 3.07318 -0.00053 0.00000 0.00596 0.00598 3.07916 D15 0.78040 -0.00399 0.00000 0.01788 0.01776 0.79815 D16 -1.00567 0.00118 0.00000 0.02739 0.02756 -0.97811 D17 2.93261 0.01135 0.00000 0.02271 0.02270 2.95531 D18 0.44058 -0.01025 0.00000 -0.02930 -0.02923 0.41135 D19 2.20260 -0.00540 0.00000 0.01150 0.01162 2.21422 D20 -0.14230 0.00477 0.00000 0.00682 0.00676 -0.13555 D21 -2.63433 -0.01683 0.00000 -0.04519 -0.04517 -2.67950 D22 3.14094 0.00472 0.00000 0.00845 0.00853 -3.13372 D23 -0.79711 -0.01155 0.00000 0.00946 0.01016 -0.78695 D24 1.63398 -0.00551 0.00000 0.02785 0.02810 1.66208 D25 -1.67850 0.01127 0.00000 -0.01719 -0.01743 -1.69594 D26 0.66663 -0.00500 0.00000 -0.01619 -0.01579 0.65083 D27 3.09772 0.00104 0.00000 0.00221 0.00214 3.09986 D28 1.01310 0.00884 0.00000 -0.01484 -0.01536 0.99773 D29 -2.92496 -0.00743 0.00000 -0.01384 -0.01373 -2.93868 D30 -0.49386 -0.00139 0.00000 0.00456 0.00421 -0.48965 D31 0.92921 0.00147 0.00000 -0.01527 -0.01520 0.91402 D32 -2.25383 0.00837 0.00000 -0.00126 -0.00125 -2.25507 D33 -0.45736 0.01086 0.00000 0.03498 0.03464 -0.42272 D34 2.64278 0.01776 0.00000 0.04900 0.04860 2.69138 D35 -3.04203 -0.00911 0.00000 -0.01185 -0.01171 -3.05374 D36 0.05812 -0.00221 0.00000 0.00216 0.00224 0.06035 D37 -1.11255 0.01762 0.00000 -0.02056 -0.02076 -1.13331 D38 0.04130 0.00348 0.00000 0.01467 0.01445 0.05575 D39 2.66744 0.01814 0.00000 0.00100 0.00087 2.66831 D40 2.06969 0.01089 0.00000 -0.03435 -0.03447 2.03522 D41 -3.05965 -0.00324 0.00000 0.00089 0.00074 -3.05891 D42 -0.43351 0.01141 0.00000 -0.01278 -0.01284 -0.44635 Item Value Threshold Converged? Maximum Force 0.045035 0.000450 NO RMS Force 0.014014 0.000300 NO Maximum Displacement 0.140353 0.001800 NO RMS Displacement 0.045170 0.001200 NO Predicted change in Energy=-2.097023D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990726 -1.280060 -0.012368 2 6 0 -0.085934 -2.351719 0.244808 3 6 0 1.044534 -2.126734 0.938424 4 6 0 -0.323735 -0.334541 -2.477633 5 6 0 0.835040 -0.045442 -1.855337 6 6 0 1.763345 -1.066890 -1.532078 7 1 0 -2.019878 -1.629565 -0.106096 8 1 0 -0.356393 -3.349425 -0.090648 9 1 0 1.090389 0.982489 -1.612347 10 1 0 1.690542 -2.124927 -1.770894 11 1 0 2.795989 -0.720032 -1.478342 12 1 0 -0.924824 -0.242309 0.305200 13 1 0 1.577708 -3.026422 1.241253 14 1 0 1.187557 -1.304400 1.635277 15 1 0 -0.674114 -1.138013 -3.120424 16 1 0 -0.886398 0.562916 -2.734549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425918 0.000000 3 C 2.400655 1.345243 0.000000 4 C 2.723309 3.396651 4.093111 0.000000 5 C 2.873018 3.252340 3.490095 1.346696 0.000000 6 C 3.152755 2.868439 2.782686 2.405475 1.417605 7 H 1.090914 2.093986 3.275488 3.190326 3.704032 8 H 2.165821 1.086782 2.125220 3.845555 3.930642 9 H 3.465558 3.993708 4.021915 2.117317 1.086687 10 H 3.315934 2.696360 2.785271 2.786086 2.250172 11 H 4.099015 3.733247 3.299570 3.298464 2.107728 12 H 1.087253 2.270902 2.798285 2.848504 2.793527 13 H 3.349359 2.053250 1.088769 4.969087 4.361957 14 H 2.731345 2.156864 1.087333 4.487834 3.727416 15 H 3.127368 3.625441 4.517252 1.086975 2.252044 16 H 3.289029 4.244103 4.945043 1.089965 2.026441 6 7 8 9 10 6 C 0.000000 7 H 4.082010 0.000000 8 H 3.432342 2.392768 0.000000 9 H 2.158533 4.331903 4.813961 0.000000 10 H 1.087095 4.096847 2.917631 3.168809 0.000000 11 H 1.090666 5.089488 4.333234 2.413629 1.811443 12 H 3.358835 1.814605 3.183392 3.039440 3.833348 13 H 3.400822 4.087687 2.370452 4.944884 3.146182 14 H 3.228015 3.664117 3.089454 3.973205 3.539528 15 H 2.910172 3.337496 3.764416 3.143930 2.896002 16 H 3.335167 3.605623 4.751582 2.311508 3.846264 11 12 13 14 15 11 H 0.000000 12 H 4.153756 0.000000 13 H 3.768268 3.858776 0.000000 14 H 3.552909 2.712802 1.809097 0.000000 15 H 3.861703 3.549654 5.259374 5.109813 0.000000 16 H 4.096827 3.144827 5.895945 5.184934 1.757021 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 -0.711328 -1.360529 -0.292769 2 6 0 -1.503586 -0.400010 0.402193 3 6 0 -1.927203 0.708533 -0.231336 4 6 0 1.875289 -0.720901 0.269996 5 6 0 1.547265 0.413085 -0.378128 6 6 0 0.728858 1.393555 0.237090 7 1 0 -0.852186 -2.367435 0.102697 8 1 0 -1.789706 -0.610567 1.429275 9 1 0 1.926574 0.607864 -1.377665 10 1 0 0.333338 1.382666 1.249621 11 1 0 0.901453 2.404527 -0.133987 12 1 0 -0.392566 -1.356245 -1.332237 13 1 0 -2.669423 1.287921 0.315325 14 1 0 -2.041496 0.797771 -1.308958 15 1 0 1.950691 -1.018797 1.312630 16 1 0 2.577555 -1.330101 -0.298970 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0190927 2.4803379 1.8810386 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.7912380007 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999437 -0.004178 -0.000891 -0.033264 Ang= -3.84 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723109. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.516976082 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0035 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 -0.027384715 -0.031655998 -0.010605048 2 6 -0.044096956 0.052374617 -0.005179643 3 6 0.026349706 -0.018404112 0.015149649 4 6 -0.056753105 0.028831872 -0.004865658 5 6 0.056053992 -0.058518643 0.009961787 6 6 0.023730004 0.027171967 -0.004607114 7 1 0.005874161 0.010360905 -0.011357219 8 1 0.004134085 0.010204642 0.000850331 9 1 -0.004195306 -0.010198160 -0.001067225 10 1 -0.010920596 0.016741215 -0.003272202 11 1 -0.007055116 -0.007250252 0.013722972 12 1 0.012755186 -0.016653426 0.002234995 13 1 0.009852058 0.011048299 -0.007815295 14 1 -0.000641288 0.001070797 -0.020718863 15 1 0.019874437 -0.007421396 0.020825706 16 1 -0.007576550 -0.007702326 0.006742827 ------------------------------------------------------------------- Cartesian Forces: Max 0.058518643 RMS 0.022043611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043485160 RMS 0.013172886 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 LST/QST climbing along tangent vector Eigenvalues --- 0.00487 0.01008 0.01639 0.01920 0.02039 Eigenvalues --- 0.02201 0.02256 0.02319 0.02360 0.02383 Eigenvalues --- 0.02986 0.03222 0.03471 0.03571 0.06512 Eigenvalues --- 0.06600 0.08348 0.09875 0.10827 0.10893 Eigenvalues --- 0.11775 0.11946 0.12879 0.13578 0.15977 Eigenvalues --- 0.15996 0.17138 0.21089 0.34342 0.34343 Eigenvalues --- 0.34435 0.34437 0.34441 0.34446 0.34534 Eigenvalues --- 0.34537 0.34597 0.34604 0.39418 0.43498 Eigenvalues --- 0.51479 0.552541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D12 D25 D26 D24 1 0.27390 0.26273 0.25390 0.24928 0.24262 D30 D22 D11 D10 D15 1 0.23664 0.22262 0.22134 0.22058 0.22023 QST in optimization variable space. Eigenvectors 1 and 5 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.02818 0.02818 -0.03197 0.02039 2 R2 -0.58658 -0.58658 0.00075 0.01008 3 R3 0.00210 0.00210 -0.00548 0.01639 4 R4 0.00186 0.00186 -0.01007 0.01920 5 R5 -0.02845 -0.02845 0.00070 0.00487 6 R6 0.00038 0.00038 -0.00967 0.02201 7 R7 0.66262 0.66262 0.00388 0.02256 8 R8 -0.00139 -0.00139 0.00057 0.02319 9 R9 -0.00116 -0.00116 0.00671 0.02360 10 R10 -0.02712 -0.02712 0.00166 0.02383 11 R11 -0.00114 -0.00114 0.00524 0.02986 12 R12 -0.00148 -0.00148 -0.00008 0.03222 13 R13 0.02750 0.02750 -0.00818 0.03471 14 R14 0.00039 0.00039 0.00062 0.03571 15 R15 0.00187 0.00187 0.00837 0.06512 16 R16 0.00212 0.00212 -0.00414 0.06600 17 A1 0.08238 0.08238 -0.01151 0.08348 18 A2 -0.01568 -0.01568 0.00008 0.09875 19 A3 -0.00630 -0.00630 0.00839 0.10827 20 A4 -0.05333 -0.05333 -0.00385 0.10893 21 A5 0.02700 0.02700 0.00422 0.11775 22 A6 -0.01260 -0.01260 0.00282 0.11946 23 A7 -0.00304 -0.00304 -0.01970 0.12879 24 A8 -0.00265 -0.00265 -0.00264 0.13578 25 A9 0.00579 0.00579 -0.00015 0.15977 26 A10 -0.08712 -0.08712 -0.00057 0.15996 27 A11 0.01731 0.01731 0.00199 0.17138 28 A12 0.01340 0.01340 0.03221 0.21089 29 A13 0.02407 0.02407 -0.00127 0.34342 30 A14 -0.01852 -0.01852 -0.00885 0.34343 31 A15 0.01109 0.01109 -0.00690 0.34435 32 A16 -0.08551 -0.08551 -0.00026 0.34437 33 A17 -0.00546 -0.00546 0.00001 0.34441 34 A18 0.02642 0.02642 -0.00988 0.34446 35 A19 0.00704 0.00704 -0.00329 0.34534 36 A20 0.01036 0.01036 -0.00017 0.34537 37 A21 0.01228 0.01228 0.00000 0.34597 38 A22 -0.00677 -0.00677 -0.00806 0.34604 39 A23 0.00768 0.00768 -0.00966 0.39418 40 A24 -0.00091 -0.00091 -0.00144 0.43498 41 A25 0.08130 0.08130 0.03183 0.51479 42 A26 0.02694 0.02694 0.00074 0.55254 43 A27 -0.05220 -0.05220 0.000001000.00000 44 A28 -0.00412 -0.00412 0.000001000.00000 45 A29 -0.01931 -0.01931 0.000001000.00000 46 A30 -0.01144 -0.01144 0.000001000.00000 47 D1 0.12264 0.12264 0.000001000.00000 48 D2 0.12498 0.12498 0.000001000.00000 49 D3 0.07392 0.07392 0.000001000.00000 50 D4 0.07626 0.07626 0.000001000.00000 51 D5 -0.00629 -0.00629 0.000001000.00000 52 D6 -0.00395 -0.00395 0.000001000.00000 53 D7 0.00980 0.00980 0.000001000.00000 54 D8 0.06757 0.06757 0.000001000.00000 55 D9 0.10502 0.10502 0.000001000.00000 56 D10 -0.09168 -0.09168 0.000001000.00000 57 D11 -0.03391 -0.03391 0.000001000.00000 58 D12 0.00354 0.00354 0.000001000.00000 59 D13 -0.04604 -0.04604 0.000001000.00000 60 D14 0.01173 0.01173 0.000001000.00000 61 D15 0.04918 0.04918 0.000001000.00000 62 D16 0.04697 0.04697 0.000001000.00000 63 D17 0.01261 0.01261 0.000001000.00000 64 D18 -0.06906 -0.06906 0.000001000.00000 65 D19 0.04481 0.04481 0.000001000.00000 66 D20 0.01045 0.01045 0.000001000.00000 67 D21 -0.07122 -0.07122 0.000001000.00000 68 D22 0.00393 0.00393 0.000001000.00000 69 D23 0.04172 0.04172 0.000001000.00000 70 D24 0.10453 0.10453 0.000001000.00000 71 D25 -0.10004 -0.10004 0.000001000.00000 72 D26 -0.06225 -0.06225 0.000001000.00000 73 D27 0.00056 0.00056 0.000001000.00000 74 D28 -0.04974 -0.04974 0.000001000.00000 75 D29 -0.01196 -0.01196 0.000001000.00000 76 D30 0.05086 0.05086 0.000001000.00000 77 D31 -0.03255 -0.03255 0.000001000.00000 78 D32 -0.03211 -0.03211 0.000001000.00000 79 D33 0.08662 0.08662 0.000001000.00000 80 D34 0.08706 0.08706 0.000001000.00000 81 D35 0.00261 0.00261 0.000001000.00000 82 D36 0.00305 0.00305 0.000001000.00000 83 D37 -0.11842 -0.11842 0.000001000.00000 84 D38 0.00678 0.00678 0.000001000.00000 85 D39 -0.07474 -0.07474 0.000001000.00000 86 D40 -0.11899 -0.11899 0.000001000.00000 87 D41 0.00621 0.00621 0.000001000.00000 88 D42 -0.07530 -0.07530 0.000001000.00000 RFO step: Lambda0=4.375495471D-02 Lambda=-2.17164538D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.230 Iteration 1 RMS(Cart)= 0.03932838 RMS(Int)= 0.00419557 Iteration 2 RMS(Cart)= 0.00612840 RMS(Int)= 0.00028816 Iteration 3 RMS(Cart)= 0.00000622 RMS(Int)= 0.00028812 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69459 -0.01958 0.00000 0.00290 0.00278 2.69737 R2 5.95784 -0.00545 0.00000 -0.24073 -0.24075 5.71709 R3 2.06153 -0.00789 0.00000 -0.00187 -0.00187 2.05966 R4 2.05461 -0.01447 0.00000 -0.00381 -0.00381 2.05080 R5 2.54214 0.04270 0.00000 -0.00061 -0.00045 2.54169 R6 2.05372 -0.01066 0.00000 -0.00307 -0.00307 2.05066 R7 7.73486 -0.03501 0.00000 0.15847 0.15845 7.89331 R8 2.05748 -0.00648 0.00000 -0.00264 -0.00264 2.05484 R9 2.05476 -0.01255 0.00000 -0.00427 -0.00427 2.05049 R10 2.54489 0.04349 0.00000 0.00058 0.00075 2.54564 R11 2.05408 -0.01324 0.00000 -0.00446 -0.00446 2.04962 R12 2.05974 -0.00402 0.00000 -0.00197 -0.00197 2.05777 R13 2.67888 -0.02213 0.00000 0.00134 0.00124 2.68012 R14 2.05354 -0.01087 0.00000 -0.00313 -0.00313 2.05041 R15 2.05431 -0.01484 0.00000 -0.00392 -0.00392 2.05039 R16 2.06106 -0.00831 0.00000 -0.00196 -0.00196 2.05910 A1 1.14116 -0.01335 0.00000 0.02106 0.02147 1.16263 A2 1.95338 0.01569 0.00000 0.00969 0.01030 1.96368 A3 2.24746 -0.01612 0.00000 -0.01782 -0.01825 2.22921 A4 2.50535 0.00378 0.00000 -0.02114 -0.02162 2.48374 A5 1.59411 -0.00589 0.00000 0.00628 0.00668 1.60078 A6 1.96933 0.00386 0.00000 -0.00173 -0.00206 1.96727 A7 2.09500 0.02824 0.00000 0.01381 0.01414 2.10914 A8 2.06732 -0.01426 0.00000 -0.00772 -0.00794 2.05938 A9 2.11978 -0.01371 0.00000 -0.00538 -0.00561 2.11417 A10 0.87889 -0.01663 0.00000 -0.03665 -0.03607 0.84282 A11 2.00064 0.01399 0.00000 0.01490 0.01467 2.01531 A12 2.17422 -0.00686 0.00000 0.00415 0.00309 2.17731 A13 2.43050 -0.00228 0.00000 0.00711 0.00695 2.43745 A14 1.82110 -0.00124 0.00000 -0.01622 -0.01588 1.80522 A15 1.96305 0.00250 0.00000 0.00890 0.00863 1.97169 A16 0.95293 -0.01353 0.00000 -0.03336 -0.03301 0.91992 A17 1.85213 -0.00398 0.00000 -0.01300 -0.01338 1.83875 A18 2.38884 -0.00315 0.00000 0.00669 0.00665 2.39549 A19 2.35931 -0.01769 0.00000 -0.01367 -0.01441 2.34490 A20 1.95665 0.01406 0.00000 0.01488 0.01480 1.97145 A21 1.87847 0.00807 0.00000 0.01369 0.01379 1.89226 A22 2.11082 0.02739 0.00000 0.01021 0.01022 2.12104 A23 2.10433 -0.01422 0.00000 -0.00421 -0.00426 2.10007 A24 2.06772 -0.01303 0.00000 -0.00566 -0.00571 2.06201 A25 1.14462 -0.01834 0.00000 0.01488 0.01521 1.15982 A26 1.55238 -0.00511 0.00000 0.00714 0.00752 1.55990 A27 2.54069 0.00573 0.00000 -0.02018 -0.02066 2.52003 A28 2.22350 -0.01428 0.00000 -0.01344 -0.01372 2.20978 A29 1.98459 0.01665 0.00000 0.00696 0.00736 1.99195 A30 1.96465 0.00280 0.00000 -0.00049 -0.00069 1.96396 D1 1.19567 -0.01270 0.00000 0.02892 0.02869 1.22436 D2 -1.99514 -0.00707 0.00000 0.04494 0.04475 -1.95039 D3 -2.63895 -0.01323 0.00000 0.00500 0.00507 -2.63388 D4 0.45342 -0.00760 0.00000 0.02102 0.02113 0.47455 D5 -0.03340 -0.00278 0.00000 -0.01562 -0.01543 -0.04883 D6 3.05897 0.00285 0.00000 0.00039 0.00063 3.05960 D7 3.07531 0.00392 0.00000 0.01219 0.01206 3.08737 D8 0.76291 0.00950 0.00000 0.03918 0.03903 0.80195 D9 -1.51809 0.00618 0.00000 0.05143 0.05115 -1.46694 D10 1.43359 -0.00405 0.00000 -0.04007 -0.03985 1.39373 D11 -0.87882 0.00153 0.00000 -0.01309 -0.01288 -0.89169 D12 3.12336 -0.00180 0.00000 -0.00084 -0.00076 3.12260 D13 -0.89162 -0.00613 0.00000 -0.02063 -0.02060 -0.91222 D14 3.07916 -0.00055 0.00000 0.00635 0.00638 3.08554 D15 0.79815 -0.00387 0.00000 0.01860 0.01850 0.81665 D16 -0.97811 -0.00007 0.00000 0.02817 0.02842 -0.94969 D17 2.95531 0.00998 0.00000 0.02310 0.02310 2.97840 D18 0.41135 -0.00953 0.00000 -0.03230 -0.03221 0.37914 D19 2.21422 -0.00590 0.00000 0.01171 0.01189 2.22611 D20 -0.13555 0.00415 0.00000 0.00663 0.00657 -0.12898 D21 -2.67950 -0.01536 0.00000 -0.04876 -0.04873 -2.72824 D22 -3.13372 0.00469 0.00000 0.00999 0.01008 -3.12363 D23 -0.78695 -0.01082 0.00000 0.01177 0.01252 -0.77443 D24 1.66208 -0.00600 0.00000 0.02824 0.02852 1.69060 D25 -1.69594 0.01115 0.00000 -0.01685 -0.01710 -1.71304 D26 0.65083 -0.00436 0.00000 -0.01507 -0.01467 0.63617 D27 3.09986 0.00046 0.00000 0.00141 0.00133 3.10120 D28 0.99773 0.00876 0.00000 -0.01757 -0.01812 0.97962 D29 -2.93868 -0.00675 0.00000 -0.01580 -0.01568 -2.95436 D30 -0.48965 -0.00193 0.00000 0.00068 0.00032 -0.48933 D31 0.91402 0.00354 0.00000 -0.01387 -0.01385 0.90017 D32 -2.25507 0.00955 0.00000 0.00089 0.00084 -2.25423 D33 -0.42272 0.00951 0.00000 0.03538 0.03500 -0.38772 D34 2.69138 0.01552 0.00000 0.05014 0.04969 2.74107 D35 -3.05374 -0.00727 0.00000 -0.01103 -0.01091 -3.06465 D36 0.06035 -0.00127 0.00000 0.00373 0.00378 0.06414 D37 -1.13331 0.01792 0.00000 -0.02100 -0.02127 -1.15457 D38 0.05575 0.00322 0.00000 0.01530 0.01507 0.07082 D39 2.66831 0.01690 0.00000 0.00058 0.00040 2.66871 D40 2.03522 0.01207 0.00000 -0.03547 -0.03566 1.99956 D41 -3.05891 -0.00263 0.00000 0.00083 0.00067 -3.05824 D42 -0.44635 0.01105 0.00000 -0.01389 -0.01400 -0.46035 Item Value Threshold Converged? Maximum Force 0.043485 0.000450 NO RMS Force 0.013173 0.000300 NO Maximum Displacement 0.133625 0.001800 NO RMS Displacement 0.044341 0.001200 NO Predicted change in Energy= 1.672409D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.936805 -1.269578 -0.051742 2 6 0 -0.048957 -2.346791 0.246211 3 6 0 1.061756 -2.143025 0.976853 4 6 0 -0.348801 -0.316001 -2.504429 5 6 0 0.799005 -0.050837 -1.851058 6 6 0 1.710146 -1.081013 -1.504620 7 1 0 -1.967612 -1.600837 -0.176807 8 1 0 -0.313880 -3.337900 -0.107474 9 1 0 1.055109 0.969565 -1.585566 10 1 0 1.628759 -2.131275 -1.764600 11 1 0 2.745110 -0.750705 -1.420772 12 1 0 -0.865196 -0.238858 0.280255 13 1 0 1.589936 -3.042024 1.285410 14 1 0 1.211205 -1.309994 1.655899 15 1 0 -0.691279 -1.128182 -3.136455 16 1 0 -0.905397 0.582378 -2.766856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427389 0.000000 3 C 2.411465 1.345006 0.000000 4 C 2.696430 3.432206 4.176962 0.000000 5 C 2.781350 3.223195 3.527516 1.347094 0.000000 6 C 3.025354 2.786045 2.775966 2.413322 1.418259 7 H 1.089925 2.101578 3.286635 3.112745 3.586055 8 H 2.160809 1.085160 2.120345 3.857264 3.883733 9 H 3.366616 3.946212 4.031656 2.113753 1.085032 10 H 3.202893 2.627648 2.799499 2.784476 2.241470 11 H 3.962320 3.623967 3.243585 3.306896 2.112413 12 H 1.085234 2.260705 2.797185 2.833210 2.710611 13 H 3.363624 2.061372 1.087374 5.054976 4.405702 14 H 2.744380 2.156427 1.085071 4.553018 3.748885 15 H 3.097698 3.652399 4.585013 1.084614 2.243627 16 H 3.286727 4.288601 5.031190 1.088923 2.035838 6 7 8 9 10 6 C 0.000000 7 H 3.944516 0.000000 8 H 3.337999 2.399380 0.000000 9 H 2.154181 4.210512 4.755328 0.000000 10 H 1.085018 3.966905 2.824156 3.158534 0.000000 11 H 1.089626 4.947719 4.216130 2.417144 1.808433 12 H 3.244594 1.810860 3.171489 2.937541 3.739316 13 H 3.412373 4.107463 2.377432 4.961995 3.183321 14 H 3.207844 3.680799 3.089947 3.965836 3.542410 15 H 2.903782 3.257598 3.768290 3.139374 2.875893 16 H 3.346816 3.550082 4.773970 2.321410 3.845827 11 12 13 14 15 11 H 0.000000 12 H 4.023654 0.000000 13 H 3.729343 3.859502 0.000000 14 H 3.483042 2.711304 1.811251 0.000000 15 H 3.859382 3.534834 5.331007 5.159376 0.000000 16 H 4.112816 3.156094 5.981960 5.255649 1.763084 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 -0.594098 -1.340798 -0.292046 2 6 0 -1.475328 -0.453750 0.396445 3 6 0 -2.007242 0.612170 -0.227994 4 6 0 1.949328 -0.635011 0.258938 5 6 0 1.514391 0.471192 -0.374945 6 6 0 0.618432 1.378116 0.246509 7 1 0 -0.638041 -2.357946 0.097077 8 1 0 -1.726563 -0.683458 1.426827 9 1 0 1.855382 0.696442 -1.380073 10 1 0 0.249817 1.327470 1.265735 11 1 0 0.695838 2.401675 -0.119032 12 1 0 -0.295711 -1.303531 -1.334787 13 1 0 -2.784548 1.136760 0.322446 14 1 0 -2.109690 0.711333 -1.303657 15 1 0 2.031511 -0.929782 1.299487 16 1 0 2.689106 -1.190476 -0.315466 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2380924 2.4585228 1.8963678 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6749654788 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999610 -0.004232 -0.001049 -0.027577 Ang= -3.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723194. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.515094293 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0033 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 -0.032185158 -0.030682844 -0.006872915 2 6 -0.044050349 0.049341673 -0.008084565 3 6 0.021944920 -0.015255294 0.011915855 4 6 -0.052849045 0.024068389 -0.001383869 5 6 0.059276980 -0.056745100 0.012500359 6 6 0.027463137 0.029934208 -0.009346032 7 1 0.006166320 0.008711418 -0.008791626 8 1 0.003834977 0.008514010 0.001406097 9 1 -0.003740905 -0.008548239 -0.001762066 10 1 -0.010043599 0.014935060 -0.002577342 11 1 -0.007124423 -0.006213884 0.011586455 12 1 0.011601680 -0.014944955 0.002128501 13 1 0.008806357 0.010088155 -0.007274433 14 1 -0.000499680 0.001214159 -0.018908624 15 1 0.018352349 -0.007066361 0.018904372 16 1 -0.006953562 -0.007350396 0.006559835 ------------------------------------------------------------------- Cartesian Forces: Max 0.059276980 RMS 0.021453132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043078919 RMS 0.012410523 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00448 0.00540 0.01020 0.01687 0.02081 Eigenvalues --- 0.02295 0.02327 0.02425 0.02469 0.02978 Eigenvalues --- 0.03076 0.03375 0.03590 0.03799 0.06521 Eigenvalues --- 0.06595 0.08404 0.09883 0.10965 0.11060 Eigenvalues --- 0.11723 0.11978 0.12943 0.13656 0.15992 Eigenvalues --- 0.16007 0.17250 0.21054 0.34342 0.34344 Eigenvalues --- 0.34437 0.34437 0.34441 0.34447 0.34535 Eigenvalues --- 0.34537 0.34597 0.34604 0.39284 0.43553 Eigenvalues --- 0.51538 0.552581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 D9 D24 D15 D12 1 0.56237 0.25233 0.22340 0.21119 0.20257 D8 D30 D22 D23 D1 1 0.19063 0.18953 0.18507 0.17358 0.17208 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02789 0.00481 -0.02561 0.00448 2 R2 -0.58033 0.02825 -0.03076 0.00540 3 R3 0.00232 -0.00109 0.00715 0.01020 4 R4 0.00228 0.00085 0.00803 0.01687 5 R5 -0.02806 -0.00401 -0.01091 0.02081 6 R6 0.00069 0.00123 0.00426 0.02295 7 R7 0.66466 0.56237 -0.00220 0.02327 8 R8 -0.00119 -0.00222 0.00115 0.02425 9 R9 -0.00079 -0.00011 -0.00403 0.02469 10 R10 -0.02653 0.00146 0.00046 0.02978 11 R11 -0.00074 0.00019 -0.01058 0.03076 12 R12 -0.00135 -0.00261 -0.01408 0.03375 13 R13 0.02783 -0.00381 0.00182 0.03590 14 R14 0.00070 0.00122 0.01441 0.03799 15 R15 0.00230 0.00079 0.01649 0.06521 16 R16 0.00235 -0.00073 -0.00894 0.06595 17 A1 0.08658 0.04977 -0.01674 0.08404 18 A2 -0.01508 -0.01174 0.00069 0.09883 19 A3 -0.00800 -0.01044 0.01429 0.10965 20 A4 -0.05700 -0.02537 0.00467 0.11060 21 A5 0.02941 0.02312 0.00673 0.11723 22 A6 -0.01376 -0.00927 0.00411 0.11978 23 A7 -0.00402 0.00613 -0.04114 0.12943 24 A8 -0.00162 -0.00113 -0.00790 0.13656 25 A9 0.00569 -0.00582 0.00013 0.15992 26 A10 -0.08261 -0.02847 -0.00256 0.16007 27 A11 0.01579 -0.00222 0.00763 0.17250 28 A12 0.01029 0.00181 0.05384 0.21054 29 A13 0.02222 0.01936 -0.00132 0.34342 30 A14 -0.01751 -0.02387 -0.01539 0.34344 31 A15 0.01094 0.01429 -0.00028 0.34437 32 A16 -0.08277 -0.03062 -0.01118 0.34437 33 A17 -0.00740 0.00183 -0.00027 0.34441 34 A18 0.02548 -0.00064 -0.01874 0.34447 35 A19 0.00275 -0.01622 -0.00650 0.34535 36 A20 0.00980 -0.00187 -0.00241 0.34537 37 A21 0.01384 0.02038 -0.00001 0.34597 38 A22 -0.00857 -0.00523 -0.01369 0.34604 39 A23 0.00811 0.00113 -0.02265 0.39284 40 A24 0.00046 0.00369 -0.00653 0.43553 41 A25 0.08604 0.05954 0.06331 0.51538 42 A26 0.02951 -0.00504 -0.00096 0.55258 43 A27 -0.05651 -0.01361 0.000001000.00000 44 A28 -0.00528 -0.01739 0.000001000.00000 45 A29 -0.01943 0.01113 0.000001000.00000 46 A30 -0.01222 -0.01778 0.000001000.00000 47 D1 0.12443 0.17208 0.000001000.00000 48 D2 0.12618 0.14400 0.000001000.00000 49 D3 0.07626 0.15307 0.000001000.00000 50 D4 0.07801 0.12499 0.000001000.00000 51 D5 -0.00498 0.08472 0.000001000.00000 52 D6 -0.00324 0.05664 0.000001000.00000 53 D7 0.00855 0.15005 0.000001000.00000 54 D8 0.06574 0.19063 0.000001000.00000 55 D9 0.10294 0.25233 0.000001000.00000 56 D10 -0.09044 0.10029 0.000001000.00000 57 D11 -0.03325 0.14086 0.000001000.00000 58 D12 0.00395 0.20257 0.000001000.00000 59 D13 -0.04555 0.10891 0.000001000.00000 60 D14 0.01164 0.14949 0.000001000.00000 61 D15 0.04883 0.21119 0.000001000.00000 62 D16 0.04774 0.03016 0.000001000.00000 63 D17 0.01209 -0.00402 0.000001000.00000 64 D18 -0.06927 -0.03741 0.000001000.00000 65 D19 0.04609 0.05903 0.000001000.00000 66 D20 0.01044 0.02486 0.000001000.00000 67 D21 -0.07093 -0.00854 0.000001000.00000 68 D22 0.00378 0.18507 0.000001000.00000 69 D23 0.04353 0.17358 0.000001000.00000 70 D24 0.10576 0.22340 0.000001000.00000 71 D25 -0.10104 0.12167 0.000001000.00000 72 D26 -0.06129 0.11017 0.000001000.00000 73 D27 0.00094 0.16000 0.000001000.00000 74 D28 -0.05384 0.15120 0.000001000.00000 75 D29 -0.01409 0.13970 0.000001000.00000 76 D30 0.04814 0.18953 0.000001000.00000 77 D31 -0.03327 0.09108 0.000001000.00000 78 D32 -0.03387 0.05327 0.000001000.00000 79 D33 0.08534 0.10834 0.000001000.00000 80 D34 0.08475 0.07053 0.000001000.00000 81 D35 0.00323 0.09541 0.000001000.00000 82 D36 0.00263 0.05760 0.000001000.00000 83 D37 -0.12281 -0.03843 0.000001000.00000 84 D38 0.00508 0.02334 0.000001000.00000 85 D39 -0.07807 -0.03220 0.000001000.00000 86 D40 -0.12229 -0.00140 0.000001000.00000 87 D41 0.00561 0.06037 0.000001000.00000 88 D42 -0.07754 0.00483 0.000001000.00000 RFO step: Lambda0=2.795018370D-02 Lambda=-6.04864362D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.627 Iteration 1 RMS(Cart)= 0.09112812 RMS(Int)= 0.00494391 Iteration 2 RMS(Cart)= 0.00525138 RMS(Int)= 0.00154562 Iteration 3 RMS(Cart)= 0.00002252 RMS(Int)= 0.00154550 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00154550 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69737 -0.02024 0.00000 -0.02699 -0.02440 2.67298 R2 5.71709 0.00414 0.00000 0.06979 0.06749 5.78458 R3 2.05966 -0.00747 0.00000 -0.01206 -0.01206 2.04760 R4 2.05080 -0.01278 0.00000 -0.01936 -0.01936 2.03144 R5 2.54169 0.04005 0.00000 0.04261 0.04507 2.58676 R6 2.05066 -0.00917 0.00000 -0.01356 -0.01356 2.03709 R7 7.89331 -0.03607 0.00000 0.17074 0.16905 8.06236 R8 2.05484 -0.00613 0.00000 -0.01050 -0.01050 2.04434 R9 2.05049 -0.01097 0.00000 -0.01706 -0.01706 2.03343 R10 2.54564 0.04308 0.00000 0.04846 0.05118 2.59682 R11 2.04962 -0.01152 0.00000 -0.01778 -0.01778 2.03184 R12 2.05777 -0.00409 0.00000 -0.00756 -0.00756 2.05020 R13 2.68012 -0.02634 0.00000 -0.03782 -0.03530 2.64482 R14 2.05041 -0.00935 0.00000 -0.01385 -0.01385 2.03657 R15 2.05039 -0.01309 0.00000 -0.01984 -0.01984 2.03054 R16 2.05910 -0.00776 0.00000 -0.01233 -0.01233 2.04676 A1 1.16263 -0.01144 0.00000 -0.00647 -0.00305 1.15958 A2 1.96368 0.01351 0.00000 0.04577 0.04450 2.00819 A3 2.22921 -0.01417 0.00000 -0.06301 -0.06270 2.16651 A4 2.48374 0.00500 0.00000 -0.01658 -0.01704 2.46670 A5 1.60078 -0.00649 0.00000 0.00146 0.00063 1.60142 A6 1.96727 0.00369 0.00000 0.00762 0.00825 1.97552 A7 2.10914 0.02408 0.00000 0.07049 0.07366 2.18280 A8 2.05938 -0.01164 0.00000 -0.03229 -0.03396 2.02542 A9 2.11417 -0.01230 0.00000 -0.03774 -0.03937 2.07481 A10 0.84282 -0.01399 0.00000 -0.03350 -0.03050 0.81232 A11 2.01531 0.01180 0.00000 0.02652 0.02384 2.03916 A12 2.17731 -0.00718 0.00000 -0.01072 -0.01215 2.16516 A13 2.43745 -0.00258 0.00000 0.00757 0.00616 2.44361 A14 1.80522 -0.00135 0.00000 -0.04465 -0.04412 1.76110 A15 1.97169 0.00286 0.00000 0.02555 0.02535 1.99704 A16 0.91992 -0.00979 0.00000 -0.02867 -0.02442 0.89550 A17 1.83875 -0.00498 0.00000 -0.03115 -0.03374 1.80501 A18 2.39549 -0.00377 0.00000 -0.01465 -0.01491 2.38058 A19 2.34490 -0.01696 0.00000 -0.07290 -0.07294 2.27197 A20 1.97145 0.01129 0.00000 0.03518 0.03297 2.00442 A21 1.89226 0.00883 0.00000 0.04794 0.04948 1.94174 A22 2.12104 0.02317 0.00000 0.05470 0.05727 2.17830 A23 2.10007 -0.01259 0.00000 -0.03119 -0.03249 2.06758 A24 2.06201 -0.01052 0.00000 -0.02344 -0.02473 2.03727 A25 1.15982 -0.01712 0.00000 -0.01307 -0.01077 1.14905 A26 1.55990 -0.00588 0.00000 -0.02177 -0.02188 1.53803 A27 2.52003 0.00706 0.00000 -0.00423 -0.00669 2.51335 A28 2.20978 -0.01283 0.00000 -0.05732 -0.05679 2.15299 A29 1.99195 0.01514 0.00000 0.06241 0.06124 2.05319 A30 1.96396 0.00267 0.00000 0.00074 0.00127 1.96523 D1 1.22436 -0.01290 0.00000 0.08582 0.08575 1.31012 D2 -1.95039 -0.00820 0.00000 0.10061 0.09957 -1.85082 D3 -2.63388 -0.01142 0.00000 0.05839 0.05933 -2.57455 D4 0.47455 -0.00672 0.00000 0.07318 0.07315 0.54770 D5 -0.04883 -0.00255 0.00000 0.04635 0.04626 -0.00257 D6 3.05960 0.00215 0.00000 0.06114 0.06008 3.11968 D7 3.08737 0.00345 0.00000 0.16105 0.16102 -3.03479 D8 0.80195 0.00817 0.00000 0.20960 0.20983 1.01178 D9 -1.46694 0.00512 0.00000 0.25246 0.25304 -1.21390 D10 1.39373 -0.00327 0.00000 0.08865 0.08796 1.48170 D11 -0.89169 0.00145 0.00000 0.13720 0.13678 -0.75491 D12 3.12260 -0.00160 0.00000 0.18005 0.17998 -2.98060 D13 -0.91222 -0.00533 0.00000 0.09061 0.09055 -0.82167 D14 3.08554 -0.00061 0.00000 0.13916 0.13936 -3.05828 D15 0.81665 -0.00366 0.00000 0.18202 0.18257 0.99922 D16 -0.94969 -0.00138 0.00000 0.04416 0.04127 -0.90842 D17 2.97840 0.00835 0.00000 0.04742 0.04530 3.02371 D18 0.37914 -0.00884 0.00000 -0.04839 -0.04875 0.33039 D19 2.22611 -0.00627 0.00000 0.02870 0.02690 2.25302 D20 -0.12898 0.00346 0.00000 0.03197 0.03094 -0.09804 D21 -2.72824 -0.01373 0.00000 -0.06384 -0.06312 -2.79135 D22 -3.12363 0.00461 0.00000 0.19539 0.19620 -2.92744 D23 -0.77443 -0.01003 0.00000 0.13531 0.13677 -0.63765 D24 1.69060 -0.00663 0.00000 0.15566 0.15480 1.84540 D25 -1.71304 0.01107 0.00000 0.19252 0.19375 -1.51929 D26 0.63617 -0.00357 0.00000 0.13245 0.13433 0.77050 D27 3.10120 -0.00016 0.00000 0.15280 0.15236 -3.02963 D28 0.97962 0.00865 0.00000 0.15803 0.15796 1.13758 D29 -2.95436 -0.00599 0.00000 0.09795 0.09854 -2.85582 D30 -0.48933 -0.00259 0.00000 0.11830 0.11656 -0.37277 D31 0.90017 0.00542 0.00000 0.08870 0.09117 0.99134 D32 -2.25423 0.01050 0.00000 0.09473 0.09576 -2.15847 D33 -0.38772 0.00808 0.00000 0.10068 0.09942 -0.28829 D34 2.74107 0.01316 0.00000 0.10671 0.10401 2.84508 D35 -3.06465 -0.00538 0.00000 0.05115 0.05323 -3.01142 D36 0.06414 -0.00029 0.00000 0.05718 0.05781 0.12195 D37 -1.15457 0.01818 0.00000 0.05599 0.05326 -1.10131 D38 0.07082 0.00287 0.00000 0.05405 0.05350 0.12432 D39 2.66871 0.01548 0.00000 0.07165 0.06972 2.73842 D40 1.99956 0.01323 0.00000 0.05016 0.04882 2.04837 D41 -3.05824 -0.00208 0.00000 0.04822 0.04905 -3.00919 D42 -0.46035 0.01052 0.00000 0.06582 0.06527 -0.39508 Item Value Threshold Converged? Maximum Force 0.043079 0.000450 NO RMS Force 0.012411 0.000300 NO Maximum Displacement 0.295641 0.001800 NO RMS Displacement 0.093257 0.001200 NO Predicted change in Energy=-1.299630D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963318 -1.341881 -0.121038 2 6 0 -0.024622 -2.324094 0.272475 3 6 0 1.056348 -2.099352 1.081647 4 6 0 -0.388569 -0.230884 -2.471292 5 6 0 0.830454 -0.078755 -1.855500 6 6 0 1.720477 -1.122302 -1.576775 7 1 0 -1.974858 -1.703963 -0.261587 8 1 0 -0.204096 -3.322944 -0.091029 9 1 0 1.139995 0.912381 -1.566914 10 1 0 1.576018 -2.129871 -1.921046 11 1 0 2.766645 -0.870798 -1.452755 12 1 0 -0.920868 -0.311325 0.181871 13 1 0 1.624615 -2.966862 1.389588 14 1 0 1.154691 -1.248791 1.733373 15 1 0 -0.778284 -1.052742 -3.044651 16 1 0 -0.891528 0.697108 -2.722120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.414478 0.000000 3 C 2.469669 1.368855 0.000000 4 C 2.662395 3.470194 4.266419 0.000000 5 C 2.796688 3.209514 3.572208 1.374176 0.000000 6 C 3.061068 2.812365 2.909106 2.458223 1.399578 7 H 1.083545 2.114995 3.338984 3.093392 3.612705 8 H 2.121775 1.077983 2.112123 3.906472 3.835155 9 H 3.405316 3.900571 4.011534 2.112217 1.077705 10 H 3.210792 2.722371 3.047483 2.787207 2.183401 11 H 3.988485 3.588824 3.295096 3.376726 2.130345 12 H 1.074990 2.205155 2.813542 2.707229 2.696683 13 H 3.408806 2.093102 1.081818 5.142459 4.416158 14 H 2.816642 2.163627 1.076045 4.593147 3.788684 15 H 2.943697 3.631483 4.635472 1.075206 2.225031 16 H 3.305791 4.341289 5.107157 1.084920 2.078032 6 7 8 9 10 6 C 0.000000 7 H 3.965293 0.000000 8 H 3.279367 2.405366 0.000000 9 H 2.115891 4.272171 4.682178 0.000000 10 H 1.074516 3.942578 2.818012 3.093675 0.000000 11 H 1.083099 4.959324 4.085661 2.416350 1.795036 12 H 3.275244 1.801941 3.107747 2.966961 3.736818 13 H 3.494409 4.156621 2.379749 4.901457 3.415144 14 H 3.360535 3.739135 3.078451 3.944968 3.782671 15 H 2.898845 3.098600 3.769270 3.118526 2.822310 16 H 3.382993 3.604576 4.853455 2.346898 3.836967 11 12 13 14 15 11 H 0.000000 12 H 4.072194 0.000000 13 H 3.711689 3.871685 0.000000 14 H 3.590639 2.755712 1.814053 0.000000 15 H 3.890212 3.313680 5.394465 5.157940 0.000000 16 H 4.177541 3.074241 6.054899 5.274937 1.782926 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 -0.564826 -1.366763 -0.184247 2 6 0 -1.476557 -0.443681 0.379147 3 6 0 -2.076898 0.582510 -0.299297 4 6 0 1.979566 -0.659421 0.153509 5 6 0 1.494126 0.517333 -0.364138 6 6 0 0.646549 1.399624 0.315564 7 1 0 -0.600628 -2.363647 0.238849 8 1 0 -1.715161 -0.589411 1.420241 9 1 0 1.784974 0.797602 -1.363290 10 1 0 0.385509 1.287741 1.351868 11 1 0 0.633673 2.433293 -0.007647 12 1 0 -0.251978 -1.354371 -1.212632 13 1 0 -2.837181 1.139962 0.231315 14 1 0 -2.156467 0.631000 -1.371300 15 1 0 2.022960 -1.003877 1.171121 16 1 0 2.722540 -1.155894 -0.461761 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1587776 2.4140019 1.8504663 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.5417549652 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000307 -0.003736 -0.004549 Ang= 0.68 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.527047649 A.U. after 15 cycles NFock= 15 Conv=0.87D-08 -V/T= 2.0033 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 -0.022943085 -0.004383928 -0.002109659 2 6 -0.011448936 0.026862352 0.001902563 3 6 -0.010800455 -0.014315425 -0.011970056 4 6 -0.023432778 0.005938197 0.017688529 5 6 0.043527131 -0.042013976 0.000551832 6 6 0.013707328 0.028871368 -0.015568066 7 1 0.004960896 0.004079470 -0.009392946 8 1 0.003061087 0.001209196 0.001121660 9 1 -0.002876601 -0.001455682 -0.001034262 10 1 -0.008355990 0.003119408 0.002864755 11 1 -0.006502319 -0.000794153 0.010016689 12 1 0.005984500 -0.006959298 0.007405237 13 1 0.005342271 0.007109080 -0.005262499 14 1 0.002271625 0.005576551 -0.013840044 15 1 0.014164566 -0.006568707 0.008300426 16 1 -0.006659240 -0.006274453 0.009325840 ------------------------------------------------------------------- Cartesian Forces: Max 0.043527131 RMS 0.013718457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039380433 RMS 0.008111875 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00100 0.00678 0.01069 0.01709 0.02110 Eigenvalues --- 0.02292 0.02344 0.02531 0.02669 0.02904 Eigenvalues --- 0.03066 0.03523 0.03652 0.03817 0.06353 Eigenvalues --- 0.06422 0.08068 0.09790 0.11036 0.11392 Eigenvalues --- 0.11536 0.12087 0.13033 0.13756 0.15999 Eigenvalues --- 0.16019 0.17493 0.21360 0.34342 0.34349 Eigenvalues --- 0.34427 0.34437 0.34441 0.34477 0.34533 Eigenvalues --- 0.34539 0.34597 0.34644 0.39367 0.43675 Eigenvalues --- 0.51611 0.552591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 D1 D9 D24 D22 1 0.52160 0.25634 0.23784 0.22904 0.22064 D12 D3 D30 D23 D2 1 0.22056 0.21961 0.19062 0.18754 0.18307 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02788 0.02280 -0.02359 -0.00100 2 R2 -0.58926 -0.01403 -0.02725 0.00678 3 R3 0.00311 -0.00512 0.00744 0.01069 4 R4 0.00355 0.00479 0.00848 0.01709 5 R5 -0.03385 -0.02321 -0.01056 0.02110 6 R6 0.00158 0.00716 0.00548 0.02292 7 R7 0.66175 0.52160 -0.00282 0.02344 8 R8 -0.00052 -0.00702 0.00120 0.02531 9 R9 0.00032 0.00307 0.00129 0.02669 10 R10 -0.02846 0.01402 -0.01193 0.02904 11 R11 0.00041 0.00196 -0.00812 0.03066 12 R12 -0.00088 -0.01008 0.00323 0.03523 13 R13 0.03223 -0.04115 0.00025 0.03652 14 R14 0.00161 0.00618 0.01374 0.03817 15 R15 0.00360 0.00959 -0.01054 0.06353 16 R16 0.00316 -0.00585 0.01386 0.06422 17 A1 0.09211 0.04842 -0.01768 0.08068 18 A2 -0.01748 -0.03058 0.00047 0.09790 19 A3 -0.00481 -0.02552 -0.00740 0.11036 20 A4 -0.05594 -0.04617 -0.00114 0.11392 21 A5 0.03057 0.06520 -0.00194 0.11536 22 A6 -0.01582 0.00096 0.00856 0.12087 23 A7 -0.00181 -0.01636 -0.02564 0.13033 24 A8 -0.00264 0.02452 -0.00630 0.13756 25 A9 0.00447 -0.00934 0.00034 0.15999 26 A10 -0.07980 -0.08265 -0.00467 0.16019 27 A11 0.01176 0.01811 0.01600 0.17493 28 A12 0.00757 -0.02326 0.02102 0.21360 29 A13 0.01924 0.01121 -0.00164 0.34342 30 A14 -0.01102 -0.03173 -0.00603 0.34349 31 A15 0.00923 0.03711 -0.00835 0.34427 32 A16 -0.08109 0.00886 -0.00006 0.34437 33 A17 -0.01027 -0.02022 -0.00050 0.34441 34 A18 0.02660 -0.01620 -0.00531 0.34477 35 A19 0.00307 -0.03513 -0.00419 0.34533 36 A20 0.00628 -0.01905 -0.00198 0.34539 37 A21 0.01407 0.04876 -0.00034 0.34597 38 A22 -0.02140 -0.01244 -0.00390 0.34644 39 A23 0.01461 -0.00569 -0.01216 0.39367 40 A24 0.00678 0.01797 -0.02228 0.43675 41 A25 0.08837 0.04211 0.02545 0.51611 42 A26 0.03402 -0.04070 -0.01312 0.55259 43 A27 -0.06009 -0.03532 0.000001000.00000 44 A28 -0.00278 -0.01660 0.000001000.00000 45 A29 -0.01827 0.05171 0.000001000.00000 46 A30 -0.01503 -0.01512 0.000001000.00000 47 D1 0.11250 0.25634 0.000001000.00000 48 D2 0.11406 0.18307 0.000001000.00000 49 D3 0.07260 0.21961 0.000001000.00000 50 D4 0.07416 0.14635 0.000001000.00000 51 D5 -0.00736 0.11189 0.000001000.00000 52 D6 -0.00581 0.03863 0.000001000.00000 53 D7 -0.00563 0.09072 0.000001000.00000 54 D8 0.05272 0.10238 0.000001000.00000 55 D9 0.08535 0.23784 0.000001000.00000 56 D10 -0.09781 0.07345 0.000001000.00000 57 D11 -0.03946 0.08511 0.000001000.00000 58 D12 -0.00683 0.22056 0.000001000.00000 59 D13 -0.05353 0.01396 0.000001000.00000 60 D14 0.00481 0.02562 0.000001000.00000 61 D15 0.03744 0.16107 0.000001000.00000 62 D16 0.04320 -0.02500 0.000001000.00000 63 D17 0.00809 -0.04425 0.000001000.00000 64 D18 -0.06831 -0.13714 0.000001000.00000 65 D19 0.04168 0.04983 0.000001000.00000 66 D20 0.00657 0.03057 0.000001000.00000 67 D21 -0.06983 -0.06232 0.000001000.00000 68 D22 -0.00314 0.22064 0.000001000.00000 69 D23 0.04089 0.18754 0.000001000.00000 70 D24 0.09852 0.22904 0.000001000.00000 71 D25 -0.11141 0.13009 0.000001000.00000 72 D26 -0.06737 0.09699 0.000001000.00000 73 D27 -0.00975 0.13849 0.000001000.00000 74 D28 -0.06356 0.18222 0.000001000.00000 75 D29 -0.01953 0.14912 0.000001000.00000 76 D30 0.03810 0.19062 0.000001000.00000 77 D31 -0.03496 0.09469 0.000001000.00000 78 D32 -0.03657 0.07153 0.000001000.00000 79 D33 0.07682 0.08091 0.000001000.00000 80 D34 0.07521 0.05775 0.000001000.00000 81 D35 0.00134 0.08575 0.000001000.00000 82 D36 -0.00027 0.06259 0.000001000.00000 83 D37 -0.12627 -0.04306 0.000001000.00000 84 D38 -0.00079 -0.05169 0.000001000.00000 85 D39 -0.08438 -0.01107 0.000001000.00000 86 D40 -0.12472 -0.02016 0.000001000.00000 87 D41 0.00076 -0.02879 0.000001000.00000 88 D42 -0.08283 0.01183 0.000001000.00000 RFO step: Lambda0=2.309835361D-02 Lambda=-4.19189033D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.703 Iteration 1 RMS(Cart)= 0.09661115 RMS(Int)= 0.00932151 Iteration 2 RMS(Cart)= 0.01024343 RMS(Int)= 0.00229544 Iteration 3 RMS(Cart)= 0.00007411 RMS(Int)= 0.00229446 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00229446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67298 0.00004 0.00000 0.01414 0.01368 2.68666 R2 5.78458 0.00403 0.00000 0.02528 0.02698 5.81156 R3 2.04760 -0.00478 0.00000 -0.01305 -0.01305 2.03456 R4 2.03144 -0.00435 0.00000 -0.00403 -0.00403 2.02741 R5 2.58676 0.00694 0.00000 -0.01097 -0.00805 2.57871 R6 2.03709 -0.00201 0.00000 0.00233 0.00233 2.03943 R7 8.06236 -0.03938 0.00000 0.02683 0.02473 8.08709 R8 2.04434 -0.00439 0.00000 -0.01345 -0.01345 2.03089 R9 2.03343 -0.00377 0.00000 -0.00403 -0.00403 2.02940 R10 2.59682 0.02573 0.00000 0.04312 0.04466 2.64147 R11 2.03184 -0.00454 0.00000 -0.00672 -0.00672 2.02513 R12 2.05020 -0.00444 0.00000 -0.01621 -0.01621 2.03399 R13 2.64482 -0.02813 0.00000 -0.08311 -0.08438 2.56044 R14 2.03657 -0.00244 0.00000 0.00061 0.00061 2.03718 R15 2.03054 -0.00272 0.00000 0.00361 0.00361 2.03415 R16 2.04676 -0.00532 0.00000 -0.01497 -0.01497 2.03179 A1 1.15958 -0.00490 0.00000 -0.01184 -0.01107 1.14851 A2 2.00819 0.00480 0.00000 0.01045 0.00992 2.01810 A3 2.16651 -0.00606 0.00000 -0.06457 -0.06604 2.10047 A4 2.46670 -0.00195 0.00000 -0.05418 -0.05632 2.41037 A5 1.60142 -0.00056 0.00000 0.06877 0.07311 1.67453 A6 1.97552 0.00306 0.00000 0.01896 0.01843 1.99395 A7 2.18280 0.01101 0.00000 0.01473 0.01562 2.19842 A8 2.02542 -0.00289 0.00000 0.01695 0.01639 2.04181 A9 2.07481 -0.00809 0.00000 -0.03227 -0.03314 2.04167 A10 0.81232 -0.00986 0.00000 -0.09036 -0.08644 0.72588 A11 2.03916 0.00903 0.00000 0.05139 0.04796 2.08712 A12 2.16516 -0.00724 0.00000 -0.03609 -0.04346 2.12170 A13 2.44361 -0.00162 0.00000 -0.00403 -0.00291 2.44070 A14 1.76110 -0.00276 0.00000 -0.05768 -0.05903 1.70207 A15 1.99704 0.00306 0.00000 0.04778 0.04586 2.04289 A16 0.89550 0.00198 0.00000 0.04157 0.04477 0.94027 A17 1.80501 -0.00670 0.00000 -0.05029 -0.05107 1.75393 A18 2.38058 -0.00472 0.00000 -0.04166 -0.04081 2.33977 A19 2.27197 -0.01022 0.00000 -0.07799 -0.07764 2.19433 A20 2.00442 0.00183 0.00000 0.00037 0.00124 2.00565 A21 1.94174 0.00932 0.00000 0.07461 0.07386 2.01560 A22 2.17830 0.00904 0.00000 0.01486 0.01908 2.19739 A23 2.06758 -0.00679 0.00000 -0.02621 -0.02847 2.03911 A24 2.03727 -0.00223 0.00000 0.01156 0.00917 2.04644 A25 1.14905 -0.01222 0.00000 -0.03444 -0.03246 1.11660 A26 1.53803 -0.00553 0.00000 -0.06921 -0.07124 1.46679 A27 2.51335 0.00297 0.00000 -0.03534 -0.03844 2.47491 A28 2.15299 -0.00937 0.00000 -0.04821 -0.05141 2.10158 A29 2.05319 0.01091 0.00000 0.10941 0.10907 2.16226 A30 1.96523 0.00350 0.00000 0.00509 -0.00121 1.96402 D1 1.31012 -0.00365 0.00000 0.20197 0.20574 1.51586 D2 -1.85082 -0.00178 0.00000 0.16562 0.16879 -1.68203 D3 -2.57455 -0.00753 0.00000 0.13772 0.13887 -2.43568 D4 0.54770 -0.00566 0.00000 0.10138 0.10192 0.64962 D5 -0.00257 -0.00270 0.00000 0.07725 0.07954 0.07697 D6 3.11968 -0.00083 0.00000 0.04090 0.04259 -3.12091 D7 -3.03479 -0.00099 0.00000 0.10056 0.10311 -2.93169 D8 1.01178 0.00181 0.00000 0.10187 0.10355 1.11533 D9 -1.21390 0.00133 0.00000 0.24607 0.24596 -0.96794 D10 1.48170 -0.00329 0.00000 0.08711 0.08819 1.56989 D11 -0.75491 -0.00049 0.00000 0.08842 0.08863 -0.66628 D12 -2.98060 -0.00098 0.00000 0.23262 0.23105 -2.74955 D13 -0.82167 -0.00613 0.00000 -0.00477 -0.00388 -0.82555 D14 -3.05828 -0.00332 0.00000 -0.00346 -0.00344 -3.06172 D15 0.99922 -0.00381 0.00000 0.14074 0.13897 1.13820 D16 -0.90842 -0.00183 0.00000 -0.01501 -0.01318 -0.92161 D17 3.02371 0.00572 0.00000 0.01298 0.01341 3.03711 D18 0.33039 -0.00792 0.00000 -0.16416 -0.16006 0.17033 D19 2.25302 -0.00381 0.00000 0.02176 0.02326 2.27627 D20 -0.09804 0.00374 0.00000 0.04975 0.04985 -0.04819 D21 -2.79135 -0.00990 0.00000 -0.12739 -0.12362 -2.91498 D22 -2.92744 0.00129 0.00000 0.24590 0.24618 -2.68126 D23 -0.63765 -0.00741 0.00000 0.16864 0.17070 -0.46695 D24 1.84540 -0.00808 0.00000 0.16345 0.16627 2.01167 D25 -1.51929 0.00722 0.00000 0.22697 0.22577 -1.29352 D26 0.77050 -0.00148 0.00000 0.14972 0.15030 0.92080 D27 -3.02963 -0.00214 0.00000 0.14453 0.14586 -2.88377 D28 1.13758 0.00428 0.00000 0.19546 0.19035 1.32793 D29 -2.85582 -0.00442 0.00000 0.11821 0.11488 -2.74095 D30 -0.37277 -0.00509 0.00000 0.11301 0.11044 -0.26233 D31 0.99134 0.00320 0.00000 0.09165 0.08707 1.07841 D32 -2.15847 0.00736 0.00000 0.12424 0.11963 -2.03884 D33 -0.28829 0.00126 0.00000 0.04571 0.04576 -0.24253 D34 2.84508 0.00542 0.00000 0.07830 0.07833 2.92341 D35 -3.01142 -0.00422 0.00000 0.03471 0.03380 -2.97762 D36 0.12195 -0.00007 0.00000 0.06730 0.06637 0.18832 D37 -1.10131 0.01161 0.00000 0.06234 0.05917 -1.04214 D38 0.12432 0.00007 0.00000 -0.02937 -0.02972 0.09460 D39 2.73842 0.01248 0.00000 0.12004 0.11997 2.85839 D40 2.04837 0.00754 0.00000 0.03043 0.02664 2.07501 D41 -3.00919 -0.00399 0.00000 -0.06128 -0.06225 -3.07143 D42 -0.39508 0.00842 0.00000 0.08813 0.08744 -0.30764 Item Value Threshold Converged? Maximum Force 0.039380 0.000450 NO RMS Force 0.008112 0.000300 NO Maximum Displacement 0.353933 0.001800 NO RMS Displacement 0.100216 0.001200 NO Predicted change in Energy=-8.929689D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.943726 -1.341542 -0.185590 2 6 0 0.033931 -2.284357 0.234608 3 6 0 0.991793 -2.076327 1.183997 4 6 0 -0.423563 -0.209845 -2.397509 5 6 0 0.867382 -0.109914 -1.870877 6 6 0 1.732232 -1.136630 -1.687260 7 1 0 -1.930058 -1.738076 -0.356082 8 1 0 -0.016802 -3.270033 -0.201947 9 1 0 1.193401 0.870929 -1.564599 10 1 0 1.485341 -2.125570 -2.033294 11 1 0 2.786867 -1.009672 -1.521020 12 1 0 -0.931943 -0.340263 0.199544 13 1 0 1.619559 -2.892411 1.492045 14 1 0 0.982447 -1.203987 1.810273 15 1 0 -0.824465 -1.058576 -2.914589 16 1 0 -0.899295 0.731198 -2.613451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.421718 0.000000 3 C 2.482320 1.364594 0.000000 4 C 2.538483 3.382446 4.279506 0.000000 5 C 2.763551 3.139412 3.635177 1.397808 0.000000 6 C 3.075347 2.809819 3.110530 2.451701 1.354927 7 H 1.076642 2.122402 3.320161 2.961831 3.573680 8 H 2.139750 1.079217 2.088789 3.788231 3.681502 9 H 3.371054 3.812787 4.035064 2.115746 1.078029 10 H 3.151044 2.697255 3.255300 2.728840 2.114502 11 H 3.976284 3.505097 3.417186 3.422691 2.148578 12 H 1.072859 2.171093 2.771971 2.649556 2.752685 13 H 3.433670 2.113077 1.074699 5.147732 4.429143 14 H 2.777145 2.132980 1.073911 4.546495 3.842018 15 H 2.746221 3.486665 4.597067 1.071652 2.202644 16 H 3.192606 4.251579 5.087143 1.076343 2.092853 6 7 8 9 10 6 C 0.000000 7 H 3.942860 0.000000 8 H 3.133159 2.455850 0.000000 9 H 2.082229 4.245399 4.524265 0.000000 10 H 1.076427 3.824676 2.630601 3.046950 0.000000 11 H 1.075178 4.912946 3.835328 2.465298 1.789307 12 H 3.360366 1.805225 3.095517 3.016003 3.743815 13 H 3.633655 4.165075 2.385349 4.866972 3.610274 14 H 3.577633 3.668928 3.052224 3.967309 3.984373 15 H 2.837099 2.868800 3.591836 3.101168 2.692650 16 H 3.357313 3.500786 4.754366 2.344992 3.766191 11 12 13 14 15 11 H 0.000000 12 H 4.151867 0.000000 13 H 3.739770 3.833299 0.000000 14 H 3.793574 2.646763 1.832473 0.000000 15 H 3.871194 3.197711 5.362335 5.060672 0.000000 16 H 4.220406 3.010322 6.027460 5.182203 1.816473 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 -0.530241 -1.347001 -0.093437 2 6 0 -1.428128 -0.363477 0.404318 3 6 0 -2.156670 0.510824 -0.348637 4 6 0 1.921146 -0.712613 0.085864 5 6 0 1.478347 0.529808 -0.376935 6 6 0 0.739830 1.422270 0.325867 7 1 0 -0.558838 -2.299689 0.407288 8 1 0 -1.584543 -0.338610 1.471851 9 1 0 1.731134 0.789142 -1.392313 10 1 0 0.513107 1.245090 1.363123 11 1 0 0.625162 2.455024 0.049684 12 1 0 -0.320517 -1.407507 -1.143857 13 1 0 -2.878129 1.148647 0.128498 14 1 0 -2.218593 0.416845 -1.416634 15 1 0 1.919934 -1.036533 1.107389 16 1 0 2.625574 -1.211278 -0.557276 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1800792 2.4164723 1.8624904 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3673202770 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 0.015320 -0.007638 0.003071 Ang= 1.99 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723263. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.540059299 A.U. after 15 cycles NFock= 15 Conv=0.20D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020037576 0.021616680 -0.017745018 2 6 0.014093306 0.002512551 0.015372008 3 6 -0.026892291 -0.006170933 -0.022293284 4 6 -0.018773822 -0.020331669 0.040239967 5 6 0.042094736 -0.013945802 -0.002649972 6 6 0.008488135 0.006099947 -0.022901468 7 1 0.000751520 0.002929526 -0.006675436 8 1 0.000223202 0.002592067 -0.000529857 9 1 -0.001439603 0.000061691 -0.002198053 10 1 -0.003548221 0.001102403 0.003892411 11 1 -0.004187516 0.006341637 0.009925153 12 1 0.000170100 -0.004693284 0.009227126 13 1 0.003140417 0.003391642 -0.001943926 14 1 0.006165718 0.003926814 -0.007164668 15 1 0.010643701 -0.000945283 -0.002742754 16 1 -0.010891806 -0.004487987 0.008187773 ------------------------------------------------------------------- Cartesian Forces: Max 0.042094736 RMS 0.013457476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041190993 RMS 0.008614778 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01863 0.00477 0.01083 0.01724 0.02226 Eigenvalues --- 0.02337 0.02364 0.02639 0.02689 0.02835 Eigenvalues --- 0.03202 0.03667 0.03774 0.04232 0.05957 Eigenvalues --- 0.06417 0.08014 0.09684 0.10866 0.11274 Eigenvalues --- 0.11726 0.12109 0.13198 0.14327 0.15995 Eigenvalues --- 0.16014 0.17545 0.21417 0.34341 0.34350 Eigenvalues --- 0.34431 0.34437 0.34441 0.34478 0.34533 Eigenvalues --- 0.34539 0.34598 0.34642 0.39446 0.43414 Eigenvalues --- 0.51371 0.548511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D22 D1 D2 D3 D28 1 0.33693 0.30987 0.26775 0.24478 0.23451 D23 D4 D9 D24 D25 1 0.22939 0.20265 0.18595 0.18199 0.17931 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02322 0.07263 0.02395 -0.01863 2 R2 -0.58745 -0.02043 -0.03847 0.00477 3 R3 0.00392 -0.00161 0.00701 0.01083 4 R4 0.00382 0.00465 -0.01157 0.01724 5 R5 -0.03600 -0.02660 -0.01147 0.02226 6 R6 0.00146 0.00112 -0.00029 0.02337 7 R7 0.66029 -0.01103 0.00452 0.02364 8 R8 0.00030 -0.00482 -0.01016 0.02639 9 R9 0.00058 0.00314 -0.00040 0.02689 10 R10 -0.02904 0.05178 -0.00086 0.02835 11 R11 0.00084 0.00013 -0.00917 0.03202 12 R12 0.00012 -0.00566 0.00751 0.03667 13 R13 0.03534 -0.05939 -0.00447 0.03774 14 R14 0.00159 0.00409 -0.01427 0.04232 15 R15 0.00341 0.00629 0.00427 0.05957 16 R16 0.00409 -0.00525 -0.01544 0.06417 17 A1 0.09266 0.05312 -0.00875 0.08014 18 A2 -0.01562 -0.02906 0.00347 0.09684 19 A3 -0.00573 -0.04892 -0.00328 0.10866 20 A4 -0.05386 -0.07342 -0.00561 0.11274 21 A5 0.03560 0.11656 -0.00799 0.11726 22 A6 -0.01880 -0.00836 0.01039 0.12109 23 A7 0.00836 -0.00220 -0.01056 0.13198 24 A8 -0.00956 0.00340 -0.00456 0.14327 25 A9 0.00150 -0.00312 0.00255 0.15995 26 A10 -0.07619 -0.15603 -0.00043 0.16014 27 A11 0.00985 0.04035 0.03556 0.17545 28 A12 0.00065 -0.03087 0.00595 0.21417 29 A13 0.02058 0.01493 -0.00106 0.34341 30 A14 -0.00501 -0.02402 -0.00185 0.34350 31 A15 0.00463 0.02966 -0.00241 0.34431 32 A16 -0.08587 0.13818 0.00013 0.34437 33 A17 -0.01502 -0.00842 0.00010 0.34441 34 A18 0.03481 -0.06500 -0.00175 0.34478 35 A19 0.00828 -0.05510 -0.00152 0.34533 36 A20 0.00231 -0.01476 -0.00058 0.34539 37 A21 0.01314 0.03274 0.00067 0.34598 38 A22 -0.03039 -0.04017 -0.00242 0.34642 39 A23 0.01978 0.00192 0.01149 0.39446 40 A24 0.01068 0.03754 -0.02875 0.43414 41 A25 0.09214 -0.09324 0.01446 0.51371 42 A26 0.03803 -0.04305 0.02205 0.54851 43 A27 -0.06591 -0.01709 0.000001000.00000 44 A28 0.00583 -0.02582 0.000001000.00000 45 A29 -0.01434 0.08529 0.000001000.00000 46 A30 -0.01854 -0.00279 0.000001000.00000 47 D1 0.09883 0.30987 0.000001000.00000 48 D2 0.10539 0.26775 0.000001000.00000 49 D3 0.06274 0.24478 0.000001000.00000 50 D4 0.06930 0.20265 0.000001000.00000 51 D5 -0.00983 0.10079 0.000001000.00000 52 D6 -0.00328 0.05866 0.000001000.00000 53 D7 -0.02116 0.15740 0.000001000.00000 54 D8 0.04594 0.11072 0.000001000.00000 55 D9 0.06389 0.18595 0.000001000.00000 56 D10 -0.10613 0.12971 0.000001000.00000 57 D11 -0.03903 0.08304 0.000001000.00000 58 D12 -0.02109 0.15827 0.000001000.00000 59 D13 -0.05737 0.04188 0.000001000.00000 60 D14 0.00973 -0.00480 0.000001000.00000 61 D15 0.02768 0.07043 0.000001000.00000 62 D16 0.05261 0.05940 0.000001000.00000 63 D17 0.00982 0.03387 0.000001000.00000 64 D18 -0.05563 -0.13826 0.000001000.00000 65 D19 0.04638 0.10134 0.000001000.00000 66 D20 0.00358 0.07580 0.000001000.00000 67 D21 -0.06186 -0.09633 0.000001000.00000 68 D22 -0.00936 0.33693 0.000001000.00000 69 D23 0.03997 0.22939 0.000001000.00000 70 D24 0.09368 0.18199 0.000001000.00000 71 D25 -0.12481 0.17931 0.000001000.00000 72 D26 -0.07548 0.07177 0.000001000.00000 73 D27 -0.02176 0.02437 0.000001000.00000 74 D28 -0.07690 0.23451 0.000001000.00000 75 D29 -0.02757 0.12697 0.000001000.00000 76 D30 0.02615 0.07957 0.000001000.00000 77 D31 -0.04203 0.12599 0.000001000.00000 78 D32 -0.04544 0.16085 0.000001000.00000 79 D33 0.06871 -0.04090 0.000001000.00000 80 D34 0.06531 -0.00604 0.000001000.00000 81 D35 -0.00229 0.05715 0.000001000.00000 82 D36 -0.00570 0.09201 0.000001000.00000 83 D37 -0.13218 0.09214 0.000001000.00000 84 D38 -0.00264 -0.02927 0.000001000.00000 85 D39 -0.09530 0.15584 0.000001000.00000 86 D40 -0.12866 0.05670 0.000001000.00000 87 D41 0.00089 -0.06471 0.000001000.00000 88 D42 -0.09178 0.12040 0.000001000.00000 RFO step: Lambda0=1.637726571D-02 Lambda=-5.07825667D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.432 Iteration 1 RMS(Cart)= 0.06318529 RMS(Int)= 0.00904539 Iteration 2 RMS(Cart)= 0.01369592 RMS(Int)= 0.00066258 Iteration 3 RMS(Cart)= 0.00003772 RMS(Int)= 0.00066225 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00066225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68666 0.02290 0.00000 -0.00721 -0.00774 2.67892 R2 5.81156 0.00524 0.00000 0.02954 0.03093 5.84249 R3 2.03456 -0.00071 0.00000 0.00018 0.00018 2.03474 R4 2.02741 -0.00107 0.00000 -0.00371 -0.00371 2.02370 R5 2.57871 -0.00340 0.00000 0.00970 0.01018 2.58889 R6 2.03943 -0.00216 0.00000 -0.00389 -0.00389 2.03553 R7 8.08709 -0.04119 0.00000 -0.28549 -0.28623 7.80087 R8 2.03089 -0.00130 0.00000 0.00113 0.00113 2.03201 R9 2.02940 -0.00104 0.00000 -0.00272 -0.00272 2.02668 R10 2.64147 0.02779 0.00000 0.00250 0.00240 2.64387 R11 2.02513 -0.00191 0.00000 -0.00273 -0.00273 2.02240 R12 2.03399 -0.00075 0.00000 0.00239 0.00239 2.03638 R13 2.56044 -0.01921 0.00000 0.00537 0.00463 2.56507 R14 2.03718 -0.00100 0.00000 -0.00355 -0.00355 2.03363 R15 2.03415 -0.00145 0.00000 -0.00495 -0.00495 2.02920 R16 2.03179 -0.00182 0.00000 0.00007 0.00007 2.03187 A1 1.14851 0.00140 0.00000 -0.03547 -0.03545 1.11306 A2 2.01810 -0.00088 0.00000 0.02165 0.02168 2.03978 A3 2.10047 -0.00106 0.00000 0.00400 0.00265 2.10312 A4 2.41037 -0.00763 0.00000 0.01271 0.01241 2.42278 A5 1.67453 0.00613 0.00000 -0.02728 -0.02655 1.64798 A6 1.99395 0.00099 0.00000 0.00767 0.00722 2.00117 A7 2.19842 0.00646 0.00000 0.01537 0.01605 2.21448 A8 2.04181 -0.00390 0.00000 -0.01063 -0.01122 2.03060 A9 2.04167 -0.00246 0.00000 -0.00311 -0.00372 2.03795 A10 0.72588 -0.01671 0.00000 0.03289 0.03243 0.75831 A11 2.08712 0.01290 0.00000 0.00935 0.01066 2.09778 A12 2.12170 -0.00747 0.00000 0.00458 0.00389 2.12559 A13 2.44070 0.00207 0.00000 -0.01097 -0.01149 2.42920 A14 1.70207 0.00017 0.00000 0.00365 0.00345 1.70552 A15 2.04289 -0.00201 0.00000 -0.01491 -0.01546 2.02743 A16 0.94027 0.01359 0.00000 -0.00428 -0.00479 0.93548 A17 1.75393 -0.00324 0.00000 -0.00290 -0.00353 1.75041 A18 2.33977 -0.00737 0.00000 0.00094 0.00195 2.34172 A19 2.19433 -0.00271 0.00000 0.00674 0.00642 2.20074 A20 2.00565 -0.00524 0.00000 0.00598 0.00647 2.01212 A21 2.01560 0.00600 0.00000 -0.00627 -0.00649 2.00911 A22 2.19739 -0.00283 0.00000 0.00989 0.00946 2.20685 A23 2.03911 -0.00073 0.00000 -0.00254 -0.00235 2.03677 A24 2.04644 0.00347 0.00000 -0.00774 -0.00766 2.03878 A25 1.11660 -0.01994 0.00000 -0.02842 -0.02807 1.08853 A26 1.46679 -0.00133 0.00000 0.00709 0.00766 1.47445 A27 2.47491 0.00664 0.00000 0.01489 0.01351 2.48842 A28 2.10158 -0.00830 0.00000 -0.00614 -0.00601 2.09557 A29 2.16226 0.01204 0.00000 -0.00008 0.00013 2.16239 A30 1.96402 0.00047 0.00000 0.00730 0.00697 1.97099 D1 1.51586 0.00583 0.00000 -0.11888 -0.11858 1.39728 D2 -1.68203 0.00806 0.00000 -0.08330 -0.08259 -1.76461 D3 -2.43568 -0.00225 0.00000 -0.11650 -0.11670 -2.55238 D4 0.64962 -0.00002 0.00000 -0.08092 -0.08071 0.56891 D5 0.07697 -0.00345 0.00000 -0.05893 -0.05889 0.01808 D6 -3.12091 -0.00122 0.00000 -0.02334 -0.02291 3.13937 D7 -2.93169 0.00096 0.00000 -0.04024 -0.04050 -2.97219 D8 1.11533 -0.00008 0.00000 -0.04239 -0.04227 1.07306 D9 -0.96794 -0.00297 0.00000 -0.07375 -0.07404 -1.04198 D10 1.56989 -0.00085 0.00000 -0.03318 -0.03321 1.53667 D11 -0.66628 -0.00190 0.00000 -0.03533 -0.03499 -0.70127 D12 -2.74955 -0.00479 0.00000 -0.06669 -0.06676 -2.81631 D13 -0.82555 -0.00324 0.00000 -0.01810 -0.01797 -0.84353 D14 -3.06172 -0.00428 0.00000 -0.02025 -0.01975 -3.08147 D15 1.13820 -0.00717 0.00000 -0.05160 -0.05152 1.08668 D16 -0.92161 0.00495 0.00000 -0.00291 -0.00104 -0.92265 D17 3.03711 0.01017 0.00000 0.03253 0.03320 3.07031 D18 0.17033 -0.00419 0.00000 0.03903 0.03946 0.20979 D19 2.27627 0.00276 0.00000 -0.03828 -0.03696 2.23932 D20 -0.04819 0.00798 0.00000 -0.00283 -0.00271 -0.05090 D21 -2.91498 -0.00638 0.00000 0.00366 0.00355 -2.91142 D22 -2.68126 0.00160 0.00000 -0.10333 -0.10261 -2.78387 D23 -0.46695 -0.00364 0.00000 -0.09112 -0.09006 -0.55701 D24 2.01167 -0.00842 0.00000 -0.10793 -0.10678 1.90489 D25 -1.29352 0.00179 0.00000 -0.02253 -0.02321 -1.31673 D26 0.92080 -0.00345 0.00000 -0.01032 -0.01066 0.91014 D27 -2.88377 -0.00823 0.00000 -0.02714 -0.02738 -2.91115 D28 1.32793 0.00144 0.00000 -0.08039 -0.08082 1.24710 D29 -2.74095 -0.00380 0.00000 -0.06818 -0.06827 -2.80922 D30 -0.26233 -0.00858 0.00000 -0.08500 -0.08499 -0.34732 D31 1.07841 0.00392 0.00000 -0.03864 -0.04034 1.03807 D32 -2.03884 0.00875 0.00000 -0.01873 -0.02034 -2.05918 D33 -0.24253 -0.00621 0.00000 -0.02387 -0.02424 -0.26677 D34 2.92341 -0.00139 0.00000 -0.00396 -0.00425 2.91916 D35 -2.97762 -0.00193 0.00000 -0.04095 -0.04170 -3.01932 D36 0.18832 0.00289 0.00000 -0.02105 -0.02171 0.16661 D37 -1.04214 0.01298 0.00000 0.03341 0.03193 -1.01021 D38 0.09460 0.00040 0.00000 0.02360 0.02312 0.11772 D39 2.85839 0.01419 0.00000 0.02859 0.02808 2.88648 D40 2.07501 0.00808 0.00000 0.01350 0.01198 2.08700 D41 -3.07143 -0.00450 0.00000 0.00368 0.00317 -3.06826 D42 -0.30764 0.00929 0.00000 0.00867 0.00814 -0.29950 Item Value Threshold Converged? Maximum Force 0.041191 0.000450 NO RMS Force 0.008615 0.000300 NO Maximum Displacement 0.251303 0.001800 NO RMS Displacement 0.072330 0.001200 NO Predicted change in Energy=-1.415260D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.987204 -1.318051 -0.201424 2 6 0 -0.012384 -2.264231 0.203702 3 6 0 1.023226 -2.055642 1.075967 4 6 0 -0.418128 -0.258607 -2.349508 5 6 0 0.873782 -0.133928 -1.827165 6 6 0 1.757705 -1.141578 -1.613167 7 1 0 -1.977111 -1.693099 -0.398372 8 1 0 -0.109296 -3.255693 -0.206031 9 1 0 1.182231 0.853530 -1.530704 10 1 0 1.531985 -2.135856 -1.950103 11 1 0 2.805746 -0.990341 -1.426536 12 1 0 -0.955300 -0.313060 0.167078 13 1 0 1.664435 -2.871099 1.359062 14 1 0 1.078287 -1.176426 1.687643 15 1 0 -0.811296 -1.111848 -2.862091 16 1 0 -0.923577 0.670854 -2.554104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417624 0.000000 3 C 2.493511 1.369980 0.000000 4 C 2.461815 3.272009 4.128040 0.000000 5 C 2.740155 3.073744 3.484751 1.399078 0.000000 6 C 3.091713 2.773911 2.933669 2.460912 1.357378 7 H 1.076738 2.132800 3.362608 2.880125 3.549655 8 H 2.127252 1.077158 2.089557 3.697621 3.652388 9 H 3.345026 3.762407 3.909385 2.113868 1.076151 10 H 3.173798 2.653382 3.069588 2.736153 2.110939 11 H 3.999345 3.496045 3.251886 3.432299 2.150914 12 H 1.070897 2.167372 2.788770 2.573854 2.711943 13 H 3.446485 2.124821 1.075296 4.991560 4.274257 14 H 2.802657 2.138916 1.072474 4.402300 3.671852 15 H 2.674437 3.371252 4.445731 1.070207 2.206103 16 H 3.081379 4.129225 4.939761 1.077606 2.099193 6 7 8 9 10 6 C 0.000000 7 H 3.965949 0.000000 8 H 3.152017 2.442832 0.000000 9 H 2.078082 4.212948 4.506497 0.000000 10 H 1.073809 3.862338 2.643790 3.038857 0.000000 11 H 1.075217 4.942338 3.888306 2.458965 1.791310 12 H 3.349047 1.807855 3.084481 2.968574 3.740539 13 H 3.440071 4.211545 2.396570 4.738789 3.392446 14 H 3.370189 3.735487 3.052819 3.806479 3.789399 15 H 2.856652 2.786913 3.484757 3.099912 2.715011 16 H 3.370392 3.368292 4.646964 2.348435 3.777860 11 12 13 14 15 11 H 0.000000 12 H 4.140505 0.000000 13 H 3.549563 3.850636 0.000000 14 H 3.566070 2.681976 1.823034 0.000000 15 H 3.893401 3.136028 5.200225 4.926944 0.000000 16 H 4.235425 2.893774 5.878444 5.041064 1.812592 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 -0.482460 -1.391773 -0.132877 2 6 0 -1.387402 -0.429822 0.382282 3 6 0 -2.056722 0.532159 -0.327257 4 6 0 1.863267 -0.685501 0.110583 5 6 0 1.427813 0.560243 -0.354088 6 6 0 0.653948 1.447356 0.321663 7 1 0 -0.471293 -2.355529 0.347138 8 1 0 -1.580159 -0.473775 1.441141 9 1 0 1.702295 0.823718 -1.360737 10 1 0 0.405362 1.269560 1.351060 11 1 0 0.526400 2.474749 0.031339 12 1 0 -0.244488 -1.409811 -1.176843 13 1 0 -2.771143 1.167879 0.164397 14 1 0 -2.091982 0.521603 -1.399099 15 1 0 1.847149 -1.020056 1.127027 16 1 0 2.567190 -1.194306 -0.527262 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0186836 2.6119854 1.9426486 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3560286524 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 -0.008255 0.004989 -0.007796 Ang= -1.42 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723532. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.554491417 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012033137 0.020644516 -0.019510694 2 6 0.011975442 0.001102924 0.017097651 3 6 -0.028471425 -0.003757038 -0.022721625 4 6 -0.016504389 -0.019449344 0.042045501 5 6 0.039089985 -0.010878813 -0.004223279 6 6 0.004721549 0.005420767 -0.020237181 7 1 0.001898017 0.002070919 -0.004989503 8 1 0.000483750 0.000556636 -0.000834536 9 1 -0.001488886 0.001573619 -0.001662937 10 1 -0.002571031 -0.000316915 0.002685465 11 1 -0.004538375 0.006165521 0.008709070 12 1 -0.001109496 -0.003553194 0.011159798 13 1 0.001598925 0.002354664 -0.003575880 14 1 0.004564128 0.005043256 -0.007473542 15 1 0.010892803 -0.001963735 -0.003952924 16 1 -0.008507860 -0.005013784 0.007484616 ------------------------------------------------------------------- Cartesian Forces: Max 0.042045501 RMS 0.012923253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040401952 RMS 0.007983700 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01083 0.00243 0.01046 0.01776 0.02196 Eigenvalues --- 0.02344 0.02389 0.02634 0.02704 0.02755 Eigenvalues --- 0.03080 0.03630 0.03703 0.04032 0.05968 Eigenvalues --- 0.06226 0.07897 0.09665 0.10860 0.11256 Eigenvalues --- 0.11787 0.12189 0.13228 0.14161 0.15988 Eigenvalues --- 0.16032 0.17293 0.21707 0.34341 0.34351 Eigenvalues --- 0.34429 0.34437 0.34442 0.34480 0.34532 Eigenvalues --- 0.34539 0.34598 0.34655 0.39424 0.43299 Eigenvalues --- 0.51328 0.549001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D22 D1 D28 D23 D25 1 0.33334 0.25381 0.24797 0.24167 0.23428 D2 D39 D3 R7 D9 1 0.22471 0.19701 0.19403 -0.19026 0.17559 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02450 0.06283 0.02628 -0.01083 2 R2 -0.58726 0.00910 -0.04449 0.00243 3 R3 0.00347 0.00222 0.00243 0.01046 4 R4 0.00349 0.00124 -0.01101 0.01776 5 R5 -0.03563 -0.01460 -0.00838 0.02196 6 R6 0.00135 -0.00250 0.00028 0.02344 7 R7 0.66984 -0.19026 -0.00573 0.02389 8 R8 -0.00012 -0.00091 -0.00728 0.02634 9 R9 0.00029 0.00122 -0.00293 0.02704 10 R10 -0.02817 0.03775 0.00154 0.02755 11 R11 0.00050 -0.00160 -0.00593 0.03080 12 R12 -0.00033 -0.00065 -0.00612 0.03630 13 R13 0.03403 -0.04145 0.00667 0.03703 14 R14 0.00145 0.00030 -0.00731 0.04032 15 R15 0.00322 0.00350 0.00594 0.05968 16 R16 0.00361 -0.00216 -0.01123 0.06226 17 A1 0.08954 0.00634 -0.00595 0.07897 18 A2 -0.01412 -0.01061 0.00335 0.09665 19 A3 -0.00401 -0.03222 -0.00700 0.10860 20 A4 -0.05111 -0.05564 0.00097 0.11256 21 A5 0.03363 0.08882 -0.00610 0.11787 22 A6 -0.01838 -0.00069 0.00825 0.12189 23 A7 0.00521 0.00885 -0.00855 0.13228 24 A8 -0.00730 -0.00408 -0.00418 0.14161 25 A9 0.00214 -0.00524 -0.00252 0.15988 26 A10 -0.07776 -0.12269 -0.00115 0.16032 27 A11 0.00620 0.03335 0.02920 0.17293 28 A12 0.00193 -0.00911 -0.00124 0.21707 29 A13 0.02279 0.00611 -0.00066 0.34341 30 A14 -0.00581 -0.01310 -0.00087 0.34351 31 A15 0.00711 0.01254 -0.00257 0.34429 32 A16 -0.08158 0.12395 -0.00039 0.34437 33 A17 -0.01273 0.00496 0.00048 0.34442 34 A18 0.03160 -0.06892 -0.00045 0.34480 35 A19 0.00717 -0.03557 -0.00185 0.34532 36 A20 0.00053 0.00328 -0.00108 0.34539 37 A21 0.01377 0.00636 0.00045 0.34598 38 A22 -0.02532 -0.02260 0.00059 0.34655 39 A23 0.01661 0.00026 0.00702 0.39424 40 A24 0.00883 0.02049 -0.02383 0.43299 41 A25 0.08703 -0.08944 0.00960 0.51328 42 A26 0.03459 -0.06135 -0.02088 0.54900 43 A27 -0.06013 -0.00711 0.000001000.00000 44 A28 0.00546 -0.00256 0.000001000.00000 45 A29 -0.01287 0.06529 0.000001000.00000 46 A30 -0.01792 0.00222 0.000001000.00000 47 D1 0.10347 0.25381 0.000001000.00000 48 D2 0.10674 0.22471 0.000001000.00000 49 D3 0.06868 0.19403 0.000001000.00000 50 D4 0.07196 0.16493 0.000001000.00000 51 D5 -0.00548 0.11285 0.000001000.00000 52 D6 -0.00220 0.08374 0.000001000.00000 53 D7 -0.01280 0.17484 0.000001000.00000 54 D8 0.05266 0.08461 0.000001000.00000 55 D9 0.07449 0.17559 0.000001000.00000 56 D10 -0.10006 0.16959 0.000001000.00000 57 D11 -0.03461 0.07936 0.000001000.00000 58 D12 -0.01277 0.17034 0.000001000.00000 59 D13 -0.05462 0.08960 0.000001000.00000 60 D14 0.01083 -0.00064 0.000001000.00000 61 D15 0.03267 0.09034 0.000001000.00000 62 D16 0.04629 0.04625 0.000001000.00000 63 D17 0.00675 0.04856 0.000001000.00000 64 D18 -0.05911 -0.10970 0.000001000.00000 65 D19 0.04310 0.07545 0.000001000.00000 66 D20 0.00356 0.07776 0.000001000.00000 67 D21 -0.06230 -0.08050 0.000001000.00000 68 D22 -0.00209 0.33334 0.000001000.00000 69 D23 0.04481 0.24167 0.000001000.00000 70 D24 0.09751 0.16067 0.000001000.00000 71 D25 -0.11609 0.23428 0.000001000.00000 72 D26 -0.06918 0.14261 0.000001000.00000 73 D27 -0.01649 0.06161 0.000001000.00000 74 D28 -0.06546 0.24797 0.000001000.00000 75 D29 -0.01855 0.15629 0.000001000.00000 76 D30 0.03414 0.07530 0.000001000.00000 77 D31 -0.03337 0.10465 0.000001000.00000 78 D32 -0.03736 0.15601 0.000001000.00000 79 D33 0.07151 -0.05593 0.000001000.00000 80 D34 0.06753 -0.00456 0.000001000.00000 81 D35 0.00319 0.02077 0.000001000.00000 82 D36 -0.00079 0.07214 0.000001000.00000 83 D37 -0.12531 0.14724 0.000001000.00000 84 D38 -0.00289 -0.01822 0.000001000.00000 85 D39 -0.09036 0.19701 0.000001000.00000 86 D40 -0.12114 0.09537 0.000001000.00000 87 D41 0.00127 -0.07010 0.000001000.00000 88 D42 -0.08619 0.14513 0.000001000.00000 RFO step: Lambda0=2.141898776D-02 Lambda=-5.17385780D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.535 Iteration 1 RMS(Cart)= 0.07950275 RMS(Int)= 0.00886935 Iteration 2 RMS(Cart)= 0.01293146 RMS(Int)= 0.00072259 Iteration 3 RMS(Cart)= 0.00002602 RMS(Int)= 0.00072239 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00072239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67892 0.01812 0.00000 -0.01602 -0.01557 2.66335 R2 5.84249 0.00389 0.00000 0.00681 0.00689 5.84938 R3 2.03474 -0.00155 0.00000 -0.00506 -0.00506 2.02967 R4 2.02370 0.00047 0.00000 0.00055 0.00055 2.02426 R5 2.58889 -0.00809 0.00000 -0.00232 -0.00116 2.58772 R6 2.03553 -0.00024 0.00000 0.00147 0.00147 2.03700 R7 7.80087 -0.04040 0.00000 -0.28198 -0.28306 7.51780 R8 2.03201 -0.00177 0.00000 -0.00268 -0.00268 2.02934 R9 2.02668 0.00011 0.00000 -0.00007 -0.00007 2.02661 R10 2.64387 0.02383 0.00000 0.00733 0.00832 2.65220 R11 2.02240 -0.00054 0.00000 0.00038 0.00038 2.02278 R12 2.03638 -0.00175 0.00000 -0.00284 -0.00284 2.03354 R13 2.56507 -0.01783 0.00000 -0.00399 -0.00366 2.56141 R14 2.03363 0.00056 0.00000 0.00121 0.00121 2.03484 R15 2.02920 -0.00001 0.00000 -0.00230 -0.00230 2.02690 R16 2.03187 -0.00204 0.00000 -0.00296 -0.00296 2.02890 A1 1.11306 0.00412 0.00000 -0.00778 -0.00606 1.10700 A2 2.03978 -0.00313 0.00000 0.00961 0.00893 2.04871 A3 2.10312 -0.00023 0.00000 -0.00408 -0.00453 2.09859 A4 2.42278 -0.00731 0.00000 0.01277 0.01236 2.43514 A5 1.64798 0.00572 0.00000 -0.02204 -0.02249 1.62549 A6 2.00117 0.00116 0.00000 0.00481 0.00523 2.00640 A7 2.21448 0.00180 0.00000 -0.00315 -0.00269 2.21178 A8 2.03060 -0.00104 0.00000 0.00120 0.00045 2.03105 A9 2.03795 -0.00073 0.00000 0.00279 0.00203 2.03998 A10 0.75831 -0.01450 0.00000 0.03419 0.03505 0.79336 A11 2.09778 0.01088 0.00000 0.01238 0.01272 2.11050 A12 2.12559 -0.00723 0.00000 -0.01117 -0.01134 2.11425 A13 2.42920 0.00205 0.00000 -0.01018 -0.01160 2.41761 A14 1.70552 -0.00129 0.00000 -0.00872 -0.00839 1.69713 A15 2.02743 -0.00045 0.00000 -0.00326 -0.00351 2.02393 A16 0.93548 0.01440 0.00000 -0.00360 -0.00216 0.93332 A17 1.75041 -0.00378 0.00000 -0.01544 -0.01686 1.73355 A18 2.34172 -0.00701 0.00000 0.01138 0.01220 2.35393 A19 2.20074 -0.00272 0.00000 -0.00482 -0.00513 2.19562 A20 2.01212 -0.00596 0.00000 -0.00907 -0.00924 2.00288 A21 2.00911 0.00642 0.00000 0.01417 0.01441 2.02352 A22 2.20685 -0.00549 0.00000 -0.00919 -0.00811 2.19874 A23 2.03677 0.00001 0.00000 0.00000 -0.00049 2.03628 A24 2.03878 0.00533 0.00000 0.00872 0.00806 2.04684 A25 1.08853 -0.01724 0.00000 -0.03560 -0.03552 1.05301 A26 1.47445 -0.00053 0.00000 0.03513 0.03561 1.51005 A27 2.48842 0.00495 0.00000 0.01269 0.01120 2.49962 A28 2.09557 -0.00710 0.00000 -0.02499 -0.02439 2.07117 A29 2.16239 0.01072 0.00000 0.00914 0.00916 2.17155 A30 1.97099 0.00002 0.00000 0.00367 0.00258 1.97356 D1 1.39728 0.00543 0.00000 -0.15844 -0.15803 1.23925 D2 -1.76461 0.00774 0.00000 -0.10741 -0.10728 -1.87190 D3 -2.55238 -0.00133 0.00000 -0.14759 -0.14709 -2.69947 D4 0.56891 0.00098 0.00000 -0.09656 -0.09634 0.47256 D5 0.01808 -0.00509 0.00000 -0.12658 -0.12695 -0.10887 D6 3.13937 -0.00278 0.00000 -0.07555 -0.07621 3.06316 D7 -2.97219 0.00057 0.00000 -0.08620 -0.08559 -3.05778 D8 1.07306 -0.00018 0.00000 -0.04797 -0.04678 1.02628 D9 -1.04198 -0.00279 0.00000 -0.11471 -0.11449 -1.15647 D10 1.53667 -0.00095 0.00000 -0.08932 -0.08963 1.44705 D11 -0.70127 -0.00170 0.00000 -0.05108 -0.05081 -0.75208 D12 -2.81631 -0.00431 0.00000 -0.11782 -0.11852 -2.93483 D13 -0.84353 -0.00363 0.00000 -0.07742 -0.07708 -0.92061 D14 -3.08147 -0.00439 0.00000 -0.03918 -0.03827 -3.11974 D15 1.08668 -0.00699 0.00000 -0.10592 -0.10598 0.98070 D16 -0.92265 0.00512 0.00000 0.00823 0.00825 -0.91440 D17 3.07031 0.00965 0.00000 0.03935 0.03869 3.10900 D18 0.20979 -0.00387 0.00000 0.04849 0.04810 0.25789 D19 2.23932 0.00280 0.00000 -0.04297 -0.04270 2.19662 D20 -0.05090 0.00734 0.00000 -0.01185 -0.01226 -0.06317 D21 -2.91142 -0.00619 0.00000 -0.00270 -0.00286 -2.91428 D22 -2.78387 0.00147 0.00000 -0.17777 -0.17729 -2.96116 D23 -0.55701 -0.00393 0.00000 -0.17054 -0.16964 -0.72665 D24 1.90489 -0.00795 0.00000 -0.15198 -0.15169 1.75321 D25 -1.31673 0.00160 0.00000 -0.09824 -0.09827 -1.41500 D26 0.91014 -0.00380 0.00000 -0.09102 -0.09062 0.81951 D27 -2.91115 -0.00782 0.00000 -0.07246 -0.07267 -2.98382 D28 1.24710 0.00158 0.00000 -0.14741 -0.14734 1.09977 D29 -2.80922 -0.00381 0.00000 -0.14019 -0.13969 -2.94891 D30 -0.34732 -0.00784 0.00000 -0.12163 -0.12173 -0.46905 D31 1.03807 0.00408 0.00000 -0.04689 -0.04834 0.98973 D32 -2.05918 0.00828 0.00000 -0.03397 -0.03561 -2.09479 D33 -0.26677 -0.00639 0.00000 -0.02387 -0.02472 -0.29149 D34 2.91916 -0.00219 0.00000 -0.01095 -0.01199 2.90717 D35 -3.01932 -0.00084 0.00000 -0.02771 -0.02790 -3.04722 D36 0.16661 0.00337 0.00000 -0.01478 -0.01516 0.15144 D37 -1.01021 0.01089 0.00000 -0.00678 -0.00870 -1.01892 D38 0.11772 0.00086 0.00000 0.03338 0.03235 0.15006 D39 2.88648 0.01278 0.00000 -0.00653 -0.00701 2.87946 D40 2.08700 0.00657 0.00000 -0.01992 -0.02170 2.06529 D41 -3.06826 -0.00346 0.00000 0.02024 0.01935 -3.04891 D42 -0.29950 0.00845 0.00000 -0.01967 -0.02001 -0.31951 Item Value Threshold Converged? Maximum Force 0.040402 0.000450 NO RMS Force 0.007984 0.000300 NO Maximum Displacement 0.299304 0.001800 NO RMS Displacement 0.086499 0.001200 NO Predicted change in Energy=-1.574716D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.006893 -1.266352 -0.195786 2 6 0 -0.072552 -2.249797 0.186582 3 6 0 1.045660 -2.062380 0.954461 4 6 0 -0.409495 -0.340280 -2.323247 5 6 0 0.868813 -0.148907 -1.776374 6 6 0 1.782613 -1.119029 -1.529280 7 1 0 -2.004369 -1.594090 -0.422126 8 1 0 -0.245461 -3.245760 -0.187718 9 1 0 1.123316 0.855185 -1.482253 10 1 0 1.590447 -2.110807 -1.889696 11 1 0 2.822028 -0.937386 -1.330920 12 1 0 -0.936044 -0.272744 0.198131 13 1 0 1.680862 -2.888091 1.215103 14 1 0 1.179977 -1.167013 1.529258 15 1 0 -0.743219 -1.213632 -2.844456 16 1 0 -0.952582 0.566008 -2.527431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409384 0.000000 3 C 2.483889 1.369365 0.000000 4 C 2.395951 3.171597 3.978250 0.000000 5 C 2.695406 3.025409 3.339179 1.403483 0.000000 6 C 3.095360 2.768475 2.757169 2.458083 1.355442 7 H 1.074058 2.128943 3.378900 2.780274 3.489659 8 H 2.120826 1.077934 2.090922 3.609599 3.654577 9 H 3.270123 3.722367 3.802077 2.117998 1.076791 10 H 3.213815 2.663796 2.896267 2.706012 2.093478 11 H 4.007167 3.521906 3.105489 3.432781 2.152946 12 H 1.071190 2.157427 2.775245 2.576657 2.677968 13 H 3.441610 2.130666 1.073879 4.835375 4.136603 14 H 2.787122 2.131673 1.072434 4.248730 3.472833 15 H 2.662284 3.272709 4.283950 1.070408 2.207506 16 H 2.965984 4.008625 4.798434 1.076101 2.095870 6 7 8 9 10 6 C 0.000000 7 H 3.974004 0.000000 8 H 3.230458 2.424196 0.000000 9 H 2.081923 4.111597 4.512994 0.000000 10 H 1.072590 3.917073 2.748709 3.030071 0.000000 11 H 1.073650 4.954925 4.005619 2.474234 1.790513 12 H 3.330352 1.808865 3.076461 2.887364 3.757745 13 H 3.266737 4.235079 2.409679 4.647440 3.201893 14 H 3.117713 3.759037 3.049765 3.627905 3.570501 15 H 2.849292 2.757341 3.381652 3.101540 2.676282 16 H 3.364067 3.194462 4.528119 2.342087 3.746871 11 12 13 14 15 11 H 0.000000 12 H 4.111307 0.000000 13 H 3.404371 3.836987 0.000000 14 H 3.306007 2.655026 1.819804 0.000000 15 H 3.883051 3.190578 5.015975 4.778099 0.000000 16 H 4.235506 2.851748 5.733445 4.899786 1.819741 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 -0.444860 -1.409250 -0.204074 2 6 0 -1.360817 -0.498170 0.359237 3 6 0 -1.956371 0.560601 -0.272807 4 6 0 1.801043 -0.666660 0.176803 5 6 0 1.382053 0.567661 -0.343450 6 6 0 0.586869 1.467895 0.284629 7 1 0 -0.383277 -2.385606 0.239251 8 1 0 -1.593964 -0.636924 1.402468 9 1 0 1.681656 0.793509 -1.352762 10 1 0 0.345608 1.308906 1.317569 11 1 0 0.464978 2.489086 -0.023647 12 1 0 -0.223575 -1.373683 -1.251554 13 1 0 -2.666946 1.181009 0.240409 14 1 0 -1.943277 0.647125 -1.341665 15 1 0 1.766901 -0.956075 1.206777 16 1 0 2.504388 -1.199803 -0.438873 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9191262 2.8148438 2.0264697 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6355056184 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.006492 0.004978 -0.004392 Ang= -1.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723757. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.569748063 A.U. after 13 cycles NFock= 13 Conv=0.94D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008877455 0.017050111 -0.021812209 2 6 0.009606791 -0.003748797 0.013537362 3 6 -0.026041994 0.002937831 -0.018696472 4 6 -0.009336529 -0.014547454 0.047928051 5 6 0.031270497 -0.004328415 -0.007407089 6 6 0.004583328 -0.001024225 -0.019187543 7 1 -0.000081291 0.001410617 -0.002598880 8 1 0.000651605 0.000982475 -0.001036161 9 1 -0.001836409 0.000901471 -0.001282525 10 1 -0.000709752 -0.001886282 0.002425537 11 1 -0.003902181 0.006420687 0.009072304 12 1 -0.001285193 -0.002562792 0.008127388 13 1 0.001215508 0.000820064 -0.004011836 14 1 0.004083060 0.004022906 -0.006922872 15 1 0.009421407 -0.001271258 -0.002687732 16 1 -0.008761391 -0.005176938 0.004552678 ------------------------------------------------------------------- Cartesian Forces: Max 0.047928051 RMS 0.011875891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039273296 RMS 0.007008938 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00418 0.00020 0.01025 0.01884 0.02197 Eigenvalues --- 0.02343 0.02347 0.02552 0.02712 0.02813 Eigenvalues --- 0.03054 0.03556 0.03690 0.03965 0.05923 Eigenvalues --- 0.06311 0.07895 0.09597 0.10587 0.11656 Eigenvalues --- 0.11798 0.12240 0.13253 0.14035 0.15980 Eigenvalues --- 0.16028 0.17313 0.21806 0.34341 0.34350 Eigenvalues --- 0.34430 0.34439 0.34443 0.34482 0.34532 Eigenvalues --- 0.34539 0.34598 0.34655 0.39511 0.43321 Eigenvalues --- 0.51270 0.550771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 D22 D39 D25 D37 1 0.57350 -0.25017 -0.24347 -0.23859 -0.19293 D28 D10 D12 D42 D2 1 -0.18435 -0.17895 -0.16031 -0.15677 -0.15609 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02514 -0.03970 -0.04454 -0.00418 2 R2 -0.58780 -0.00439 -0.02894 0.00020 3 R3 0.00328 0.00139 0.00148 0.01025 4 R4 0.00297 -0.00214 -0.01133 0.01884 5 R5 -0.03303 0.01838 -0.00386 0.02197 6 R6 0.00099 0.00024 -0.00241 0.02343 7 R7 0.67636 0.57350 -0.00160 0.02347 8 R8 -0.00035 0.00151 -0.00320 0.02552 9 R9 -0.00013 -0.00209 0.00338 0.02712 10 R10 -0.02852 -0.03126 -0.00427 0.02813 11 R11 0.00001 -0.00004 -0.00293 0.03054 12 R12 -0.00050 0.00163 -0.00390 0.03556 13 R13 0.03220 0.04208 0.00590 0.03690 14 R14 0.00107 -0.00188 -0.00460 0.03965 15 R15 0.00287 -0.00192 0.00763 0.05923 16 R16 0.00331 0.00329 -0.00332 0.06311 17 A1 0.08492 0.02761 -0.00296 0.07895 18 A2 -0.01076 0.01119 0.00406 0.09597 19 A3 -0.00494 0.04795 -0.00374 0.10587 20 A4 -0.04975 0.03311 0.00044 0.11656 21 A5 0.03349 -0.09254 -0.00407 0.11798 22 A6 -0.01884 -0.01022 0.00616 0.12240 23 A7 0.00200 0.00748 -0.00739 0.13253 24 A8 -0.00480 -0.00525 -0.00280 0.14035 25 A9 0.00278 -0.00147 -0.00229 0.15980 26 A10 -0.07844 0.08746 -0.00168 0.16028 27 A11 0.00253 -0.04243 0.02125 0.17313 28 A12 0.00379 0.00675 0.00054 0.21806 29 A13 0.02542 0.01220 -0.00060 0.34341 30 A14 -0.00749 0.02141 -0.00066 0.34350 31 A15 0.00930 -0.00536 -0.00085 0.34430 32 A16 -0.07925 -0.12035 0.00032 0.34439 33 A17 -0.01135 -0.01558 -0.00026 0.34443 34 A18 0.02838 0.06523 0.00059 0.34482 35 A19 0.00645 0.03684 -0.00114 0.34532 36 A20 0.00151 0.00171 -0.00073 0.34539 37 A21 0.01320 -0.00559 0.00039 0.34598 38 A22 -0.01791 0.03757 -0.00003 0.34655 39 A23 0.01271 -0.00585 0.00945 0.39511 40 A24 0.00535 -0.02769 -0.01581 0.43321 41 A25 0.08379 0.11850 0.00710 0.51270 42 A26 0.03328 0.04961 -0.01220 0.55077 43 A27 -0.05548 -0.00336 0.000001000.00000 44 A28 0.00356 0.01095 0.000001000.00000 45 A29 -0.01298 -0.07532 0.000001000.00000 46 A30 -0.01695 -0.00707 0.000001000.00000 47 D1 0.10829 -0.12488 0.000001000.00000 48 D2 0.10895 -0.15609 0.000001000.00000 49 D3 0.07352 -0.08271 0.000001000.00000 50 D4 0.07418 -0.11392 0.000001000.00000 51 D5 0.00035 0.00902 0.000001000.00000 52 D6 0.00102 -0.02219 0.000001000.00000 53 D7 -0.00347 -0.14005 0.000001000.00000 54 D8 0.05796 -0.05867 0.000001000.00000 55 D9 0.08483 -0.12142 0.000001000.00000 56 D10 -0.09255 -0.17895 0.000001000.00000 57 D11 -0.03112 -0.09756 0.000001000.00000 58 D12 -0.00425 -0.16031 0.000001000.00000 59 D13 -0.04932 -0.04045 0.000001000.00000 60 D14 0.01211 0.04094 0.000001000.00000 61 D15 0.03898 -0.02181 0.000001000.00000 62 D16 0.04126 -0.06099 0.000001000.00000 63 D17 0.00484 -0.10826 0.000001000.00000 64 D18 -0.06089 0.06144 0.000001000.00000 65 D19 0.04047 -0.02969 0.000001000.00000 66 D20 0.00406 -0.07697 0.000001000.00000 67 D21 -0.06168 0.09274 0.000001000.00000 68 D22 0.00448 -0.25017 0.000001000.00000 69 D23 0.05144 -0.14507 0.000001000.00000 70 D24 0.10215 -0.08448 0.000001000.00000 71 D25 -0.10731 -0.23859 0.000001000.00000 72 D26 -0.06035 -0.13348 0.000001000.00000 73 D27 -0.00964 -0.07289 0.000001000.00000 74 D28 -0.05618 -0.18435 0.000001000.00000 75 D29 -0.00921 -0.07924 0.000001000.00000 76 D30 0.04150 -0.01865 0.000001000.00000 77 D31 -0.02822 -0.06879 0.000001000.00000 78 D32 -0.03154 -0.15438 0.000001000.00000 79 D33 0.07319 0.10933 0.000001000.00000 80 D34 0.06987 0.02374 0.000001000.00000 81 D35 0.00642 0.01169 0.000001000.00000 82 D36 0.00310 -0.07390 0.000001000.00000 83 D37 -0.11751 -0.19293 0.000001000.00000 84 D38 -0.00313 -0.03259 0.000001000.00000 85 D39 -0.08444 -0.24347 0.000001000.00000 86 D40 -0.11396 -0.10623 0.000001000.00000 87 D41 0.00042 0.05411 0.000001000.00000 88 D42 -0.08089 -0.15677 0.000001000.00000 RFO step: Lambda0=4.250357902D-02 Lambda=-3.41397240D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11627377 RMS(Int)= 0.04163158 Iteration 2 RMS(Cart)= 0.05090112 RMS(Int)= 0.00349732 Iteration 3 RMS(Cart)= 0.00149207 RMS(Int)= 0.00327944 Iteration 4 RMS(Cart)= 0.00000582 RMS(Int)= 0.00327943 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00327943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66335 0.01657 0.00000 -0.02161 -0.02123 2.64212 R2 5.84938 0.00262 0.00000 0.00349 0.00350 5.85289 R3 2.02967 0.00019 0.00000 0.00139 0.00139 2.03107 R4 2.02426 0.00053 0.00000 -0.00002 -0.00002 2.02424 R5 2.58772 -0.00397 0.00000 0.02113 0.02587 2.61359 R6 2.03700 -0.00065 0.00000 -0.00133 -0.00133 2.03567 R7 7.51780 -0.03927 0.00000 0.05714 0.05310 7.57090 R8 2.02934 -0.00089 0.00000 -0.00137 -0.00137 2.02797 R9 2.02661 0.00016 0.00000 -0.00169 -0.00169 2.02492 R10 2.65220 0.01613 0.00000 -0.00294 0.00255 2.65475 R11 2.02278 -0.00059 0.00000 -0.00161 -0.00161 2.02117 R12 2.03354 -0.00080 0.00000 -0.00098 -0.00098 2.03255 R13 2.56141 -0.00956 0.00000 0.03757 0.03854 2.59996 R14 2.03484 0.00006 0.00000 -0.00204 -0.00204 2.03280 R15 2.02690 0.00106 0.00000 0.00158 0.00158 2.02848 R16 2.02890 -0.00102 0.00000 0.00005 0.00005 2.02895 A1 1.10700 0.00287 0.00000 0.04597 0.04533 1.15233 A2 2.04871 -0.00197 0.00000 0.03546 0.03231 2.08101 A3 2.09859 -0.00029 0.00000 0.04539 0.04372 2.14231 A4 2.43514 -0.00421 0.00000 0.04243 0.03562 2.47076 A5 1.62549 0.00380 0.00000 -0.12812 -0.12485 1.50064 A6 2.00640 0.00040 0.00000 -0.01925 -0.02307 1.98333 A7 2.21178 0.00215 0.00000 0.02656 0.03019 2.24197 A8 2.03105 -0.00144 0.00000 -0.01886 -0.02121 2.00984 A9 2.03998 -0.00079 0.00000 -0.00859 -0.01035 2.02963 A10 0.79336 -0.01203 0.00000 0.07904 0.08487 0.87823 A11 2.11050 0.00802 0.00000 -0.03445 -0.03893 2.07157 A12 2.11425 -0.00493 0.00000 -0.00200 -0.00474 2.10950 A13 2.41761 0.00209 0.00000 0.01946 0.02268 2.44029 A14 1.69713 -0.00157 0.00000 -0.00657 -0.00976 1.68737 A15 2.02393 -0.00016 0.00000 0.00533 0.00419 2.02812 A16 0.93332 0.01231 0.00000 -0.05841 -0.04789 0.88543 A17 1.73355 -0.00379 0.00000 -0.06822 -0.07087 1.66268 A18 2.35393 -0.00482 0.00000 0.06939 0.06891 2.42284 A19 2.19562 -0.00341 0.00000 -0.00380 -0.00724 2.18838 A20 2.00288 -0.00365 0.00000 0.00699 0.00567 2.00855 A21 2.02352 0.00491 0.00000 0.02111 0.02221 2.04572 A22 2.19874 -0.00326 0.00000 0.03217 0.03977 2.23851 A23 2.03628 -0.00122 0.00000 -0.02330 -0.02724 2.00904 A24 2.04684 0.00425 0.00000 -0.00731 -0.01142 2.03542 A25 1.05301 -0.01591 0.00000 0.00307 0.00759 1.06060 A26 1.51005 -0.00037 0.00000 0.08973 0.09008 1.60014 A27 2.49962 0.00476 0.00000 0.02005 0.01394 2.51356 A28 2.07117 -0.00374 0.00000 0.00497 0.00194 2.07311 A29 2.17155 0.00862 0.00000 -0.05696 -0.05993 2.11162 A30 1.97356 -0.00068 0.00000 -0.00164 -0.00741 1.96615 D1 1.23925 0.00271 0.00000 -0.29060 -0.28528 0.95397 D2 -1.87190 0.00557 0.00000 -0.25396 -0.24932 -2.12122 D3 -2.69947 -0.00105 0.00000 -0.23815 -0.23548 -2.93495 D4 0.47256 0.00182 0.00000 -0.20150 -0.19953 0.27304 D5 -0.10887 -0.00456 0.00000 -0.12425 -0.12116 -0.23003 D6 3.06316 -0.00169 0.00000 -0.08761 -0.08520 2.97796 D7 -3.05778 0.00268 0.00000 -0.18427 -0.18231 3.04310 D8 1.02628 -0.00071 0.00000 -0.12183 -0.11911 0.90716 D9 -1.15647 -0.00295 0.00000 -0.27888 -0.27724 -1.43371 D10 1.44705 0.00151 0.00000 -0.27869 -0.27882 1.16823 D11 -0.75208 -0.00188 0.00000 -0.21625 -0.21562 -0.96770 D12 -2.93483 -0.00412 0.00000 -0.37330 -0.37375 2.97461 D13 -0.92061 -0.00050 0.00000 -0.07240 -0.07394 -0.99455 D14 -3.11974 -0.00389 0.00000 -0.00996 -0.01075 -3.13048 D15 0.98070 -0.00613 0.00000 -0.16701 -0.16887 0.81183 D16 -0.91440 0.00600 0.00000 0.01201 0.01672 -0.89768 D17 3.10900 0.00893 0.00000 -0.03950 -0.03878 3.07023 D18 0.25789 -0.00313 0.00000 0.08761 0.08971 0.34760 D19 2.19662 0.00312 0.00000 -0.02495 -0.01974 2.17688 D20 -0.06317 0.00604 0.00000 -0.07646 -0.07523 -0.13840 D21 -2.91428 -0.00602 0.00000 0.05066 0.05325 -2.86103 D22 -2.96116 0.00384 0.00000 -0.37942 -0.38193 2.94009 D23 -0.72665 -0.00208 0.00000 -0.30731 -0.30359 -1.03024 D24 1.75321 -0.00619 0.00000 -0.28081 -0.28078 1.47242 D25 -1.41500 0.00240 0.00000 -0.37039 -0.37285 -1.78785 D26 0.81951 -0.00351 0.00000 -0.29829 -0.29451 0.52500 D27 -2.98382 -0.00763 0.00000 -0.27178 -0.27170 3.02766 D28 1.09977 0.00244 0.00000 -0.33719 -0.34186 0.75791 D29 -2.94891 -0.00348 0.00000 -0.26508 -0.26351 3.07077 D30 -0.46905 -0.00760 0.00000 -0.23857 -0.24071 -0.70976 D31 0.98973 0.00338 0.00000 -0.09891 -0.10203 0.88769 D32 -2.09479 0.00832 0.00000 -0.13211 -0.13604 -2.23083 D33 -0.29149 -0.00598 0.00000 0.06195 0.05880 -0.23269 D34 2.90717 -0.00104 0.00000 0.02875 0.02480 2.93197 D35 -3.04722 -0.00054 0.00000 -0.01647 -0.01501 -3.06223 D36 0.15144 0.00441 0.00000 -0.04967 -0.04901 0.10243 D37 -1.01892 0.01243 0.00000 -0.11890 -0.12487 -1.14378 D38 0.15006 0.00178 0.00000 0.00709 0.00455 0.15461 D39 2.87946 0.01382 0.00000 -0.15043 -0.15223 2.72723 D40 2.06529 0.00730 0.00000 -0.08597 -0.09085 1.97444 D41 -3.04891 -0.00335 0.00000 0.04002 0.03856 -3.01036 D42 -0.31951 0.00869 0.00000 -0.11750 -0.11822 -0.43773 Item Value Threshold Converged? Maximum Force 0.039273 0.000450 NO RMS Force 0.007009 0.000300 NO Maximum Displacement 0.474681 0.001800 NO RMS Displacement 0.159713 0.001200 NO Predicted change in Energy= 1.001046D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.018670 -1.234142 -0.101849 2 6 0 -0.150852 -2.269315 0.258888 3 6 0 1.112656 -2.178367 0.813965 4 6 0 -0.386289 -0.387544 -2.441330 5 6 0 0.814690 -0.131303 -1.759018 6 6 0 1.791301 -1.026492 -1.387803 7 1 0 -2.040063 -1.465639 -0.343405 8 1 0 -0.496117 -3.260998 0.018506 9 1 0 0.970650 0.895639 -1.479337 10 1 0 1.733796 -2.034577 -1.752082 11 1 0 2.801720 -0.704314 -1.220381 12 1 0 -0.869736 -0.219211 0.206638 13 1 0 1.619420 -3.082453 1.092312 14 1 0 1.431167 -1.284805 1.312257 15 1 0 -0.627213 -1.296390 -2.951144 16 1 0 -0.963358 0.484836 -2.691971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.398150 0.000000 3 C 2.504561 1.383053 0.000000 4 C 2.567061 3.299646 4.006348 0.000000 5 C 2.706228 3.094399 3.301438 1.404835 0.000000 6 C 3.097214 2.833401 2.575880 2.502013 1.375838 7 H 1.074794 2.139572 3.433237 2.880719 3.454566 8 H 2.096591 1.077231 2.095948 3.784123 3.830508 9 H 3.223482 3.781022 3.837826 2.100779 1.075712 10 H 3.307573 2.766044 2.644066 2.771740 2.113588 11 H 4.015871 3.654470 3.027265 3.428478 2.136998 12 H 1.071181 2.173119 2.852545 2.696996 2.590140 13 H 3.435374 2.118880 1.073154 4.875657 4.181741 14 H 2.829129 2.140475 1.071539 4.265869 3.338164 15 H 2.876734 3.387892 4.240410 1.069559 2.204014 16 H 3.109128 4.117412 4.867655 1.075582 2.100353 6 7 8 9 10 6 C 0.000000 7 H 3.995368 0.000000 8 H 3.493280 2.395425 0.000000 9 H 2.091993 3.991286 4.655381 0.000000 10 H 1.073425 4.068178 3.100259 3.040222 0.000000 11 H 1.073674 4.979113 4.352839 2.445348 1.786831 12 H 3.205474 1.796049 3.070415 2.733574 3.729681 13 H 3.226065 4.250551 2.379167 4.781161 3.033431 14 H 2.736192 3.850111 3.048534 3.572032 3.169213 15 H 2.892420 2.970706 3.563102 3.086158 2.749007 16 H 3.401927 3.237192 4.647178 2.319402 3.808605 11 12 13 14 15 11 H 0.000000 12 H 3.968791 0.000000 13 H 3.521638 3.895956 0.000000 14 H 2.937625 2.766232 1.820811 0.000000 15 H 3.886345 3.345254 4.958521 4.734307 0.000000 16 H 4.213724 2.984356 5.806642 4.989912 1.831100 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 -0.484732 -1.416068 -0.330489 2 6 0 -1.425564 -0.587457 0.288430 3 6 0 -1.898508 0.641889 -0.133314 4 6 0 1.873696 -0.632044 0.312103 5 6 0 1.395932 0.529847 -0.316636 6 6 0 0.520972 1.468581 0.179503 7 1 0 -0.362331 -2.424662 0.020137 8 1 0 -1.781338 -0.933033 1.244688 9 1 0 1.750924 0.684676 -1.320211 10 1 0 0.240123 1.417365 1.214270 11 1 0 0.511903 2.472054 -0.202252 12 1 0 -0.159738 -1.270158 -1.340696 13 1 0 -2.675783 1.117083 0.433867 14 1 0 -1.807973 0.943839 -1.157436 15 1 0 1.779266 -0.856101 1.353658 16 1 0 2.614169 -1.179553 -0.243603 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8703950 2.7746647 1.9805215 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.3011458982 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 -0.009785 0.008303 -0.000455 Ang= -1.47 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723602. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.559591277 A.U. after 16 cycles NFock= 16 Conv=0.20D-08 -V/T= 2.0031 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 -0.002615950 -0.003393310 -0.001205745 2 6 -0.014017764 0.005416647 -0.002479457 3 6 -0.018828513 0.023409839 -0.014618179 4 6 0.021055864 -0.000216377 0.043490770 5 6 0.000363556 -0.001776987 -0.015506601 6 6 0.007060261 -0.018812353 -0.013679600 7 1 0.001583411 -0.002187469 -0.001131095 8 1 0.001438340 -0.000330473 -0.002080686 9 1 -0.000432657 0.001587221 0.000080722 10 1 -0.000343799 0.001110976 -0.001960358 11 1 -0.003223608 0.004205378 0.011184071 12 1 0.003694267 -0.002530309 0.002914151 13 1 0.006282160 0.001114333 -0.007581036 14 1 0.000970306 0.000636719 -0.002736024 15 1 0.004420317 -0.002736042 0.002997974 16 1 -0.007406192 -0.005497792 0.002311094 ------------------------------------------------------------------- Cartesian Forces: Max 0.043490770 RMS 0.010181301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040023872 RMS 0.005662883 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01277 0.00253 0.01004 0.01901 0.02088 Eigenvalues --- 0.02267 0.02341 0.02459 0.02776 0.02917 Eigenvalues --- 0.03008 0.03578 0.03656 0.03892 0.05639 Eigenvalues --- 0.06594 0.07500 0.09479 0.10546 0.11793 Eigenvalues --- 0.12291 0.12372 0.13334 0.13778 0.15991 Eigenvalues --- 0.16014 0.17902 0.21790 0.34342 0.34350 Eigenvalues --- 0.34430 0.34439 0.34443 0.34483 0.34533 Eigenvalues --- 0.34539 0.34598 0.34655 0.39738 0.43492 Eigenvalues --- 0.51517 0.552711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 D22 D39 D25 D37 1 0.38744 -0.29380 -0.25508 -0.24213 -0.23419 D28 D12 D10 D32 D23 1 -0.20540 -0.19392 -0.18715 -0.16982 -0.16840 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03004 -0.06058 -0.02667 -0.01277 2 R2 -0.59190 -0.00120 -0.03156 0.00253 3 R3 0.00325 0.00025 0.00085 0.01004 4 R4 0.00299 -0.00366 -0.00866 0.01901 5 R5 -0.02893 0.03256 -0.00025 0.02088 6 R6 0.00105 0.00097 0.00058 0.02267 7 R7 0.67688 0.38744 0.00079 0.02341 8 R8 -0.00028 0.00203 -0.00026 0.02459 9 R9 -0.00006 -0.00264 0.00498 0.02776 10 R10 -0.03564 -0.04002 0.00014 0.02917 11 R11 0.00009 0.00013 0.00202 0.03008 12 R12 -0.00046 0.00033 -0.00126 0.03578 13 R13 0.03148 0.05598 0.00585 0.03656 14 R14 0.00116 0.00059 0.00139 0.03892 15 R15 0.00283 -0.00239 0.01036 0.05639 16 R16 0.00333 0.00359 -0.00339 0.06594 17 A1 0.08374 -0.00875 -0.00722 0.07500 18 A2 -0.00728 0.02753 0.00030 0.09479 19 A3 -0.00171 0.03891 -0.00221 0.10546 20 A4 -0.05179 0.02500 -0.00677 0.11793 21 A5 0.02690 -0.10406 -0.00099 0.12291 22 A6 -0.01951 -0.00741 -0.00243 0.12372 23 A7 -0.01243 -0.01099 0.00101 0.13334 24 A8 0.00367 0.00490 0.00292 0.13778 25 A9 0.00891 0.00824 -0.00019 0.15991 26 A10 -0.07836 0.12538 0.00036 0.16014 27 A11 0.00318 -0.05578 0.01554 0.17902 28 A12 0.00940 -0.00508 -0.00653 0.21790 29 A13 0.01954 -0.00015 0.00024 0.34342 30 A14 -0.00755 0.02841 -0.00029 0.34350 31 A15 0.01183 -0.01115 -0.00018 0.34430 32 A16 -0.07991 -0.12536 -0.00083 0.34439 33 A17 -0.00004 -0.02652 -0.00039 0.34443 34 A18 0.01812 0.05828 -0.00128 0.34483 35 A19 -0.00056 0.01389 0.00041 0.34533 36 A20 0.00807 0.02499 -0.00045 0.34539 37 A21 0.00944 -0.00226 0.00081 0.34598 38 A22 -0.00950 0.02736 0.00130 0.34655 39 A23 0.00923 -0.00287 -0.00392 0.39738 40 A24 0.00028 -0.02250 0.01406 0.43492 41 A25 0.08574 0.11549 -0.00111 0.51517 42 A26 0.03059 0.07645 0.01514 0.55271 43 A27 -0.04794 -0.02251 0.000001000.00000 44 A28 -0.00152 -0.00486 0.000001000.00000 45 A29 -0.02035 -0.09325 0.000001000.00000 46 A30 -0.01429 -0.00872 0.000001000.00000 47 D1 0.11509 -0.12486 0.000001000.00000 48 D2 0.11171 -0.16614 0.000001000.00000 49 D3 0.08481 -0.10057 0.000001000.00000 50 D4 0.08143 -0.14185 0.000001000.00000 51 D5 0.00280 0.05753 0.000001000.00000 52 D6 -0.00058 0.01625 0.000001000.00000 53 D7 0.01447 -0.15492 0.000001000.00000 54 D8 0.06343 -0.06293 0.000001000.00000 55 D9 0.10114 -0.16168 0.000001000.00000 56 D10 -0.07638 -0.18715 0.000001000.00000 57 D11 -0.02741 -0.09516 0.000001000.00000 58 D12 0.01029 -0.19392 0.000001000.00000 59 D13 -0.04171 -0.03992 0.000001000.00000 60 D14 0.00725 0.05207 0.000001000.00000 61 D15 0.04496 -0.04668 0.000001000.00000 62 D16 0.02701 -0.07672 0.000001000.00000 63 D17 0.00202 -0.10880 0.000001000.00000 64 D18 -0.06648 0.08803 0.000001000.00000 65 D19 0.03024 -0.03517 0.000001000.00000 66 D20 0.00525 -0.06724 0.000001000.00000 67 D21 -0.06324 0.12958 0.000001000.00000 68 D22 0.00793 -0.29380 0.000001000.00000 69 D23 0.05707 -0.16840 0.000001000.00000 70 D24 0.10914 -0.12898 0.000001000.00000 71 D25 -0.09683 -0.24213 0.000001000.00000 72 D26 -0.04768 -0.11672 0.000001000.00000 73 D27 0.00438 -0.07731 0.000001000.00000 74 D28 -0.04636 -0.20540 0.000001000.00000 75 D29 0.00278 -0.07999 0.000001000.00000 76 D30 0.05485 -0.04058 0.000001000.00000 77 D31 -0.02027 -0.06169 0.000001000.00000 78 D32 -0.02114 -0.16982 0.000001000.00000 79 D33 0.07373 0.15064 0.000001000.00000 80 D34 0.07287 0.04250 0.000001000.00000 81 D35 0.00843 0.01367 0.000001000.00000 82 D36 0.00756 -0.09446 0.000001000.00000 83 D37 -0.10467 -0.23419 0.000001000.00000 84 D38 0.00027 -0.04296 0.000001000.00000 85 D39 -0.07517 -0.25508 0.000001000.00000 86 D40 -0.10369 -0.12443 0.000001000.00000 87 D41 0.00124 0.06680 0.000001000.00000 88 D42 -0.07420 -0.14532 0.000001000.00000 RFO step: Lambda0=2.104047682D-02 Lambda=-3.40547082D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.530 Iteration 1 RMS(Cart)= 0.08516313 RMS(Int)= 0.00390317 Iteration 2 RMS(Cart)= 0.00408226 RMS(Int)= 0.00157393 Iteration 3 RMS(Cart)= 0.00000704 RMS(Int)= 0.00157392 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00157392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64212 -0.01095 0.00000 -0.05241 -0.05239 2.58973 R2 5.85289 0.00148 0.00000 0.00713 0.00767 5.86055 R3 2.03107 -0.00078 0.00000 -0.00136 -0.00136 2.02971 R4 2.02424 -0.00104 0.00000 -0.00253 -0.00253 2.02171 R5 2.61359 0.00997 0.00000 0.02655 0.02804 2.64163 R6 2.03567 0.00031 0.00000 0.00141 0.00141 2.03709 R7 7.57090 -0.04002 0.00000 -0.21658 -0.21852 7.35238 R8 2.02797 0.00006 0.00000 0.00112 0.00112 2.02909 R9 2.02492 -0.00045 0.00000 -0.00133 -0.00133 2.02359 R10 2.65475 -0.00958 0.00000 -0.02945 -0.02717 2.62758 R11 2.02117 -0.00010 0.00000 0.00042 0.00042 2.02159 R12 2.03255 -0.00102 0.00000 -0.00167 -0.00167 2.03089 R13 2.59996 0.00708 0.00000 0.03732 0.03778 2.63774 R14 2.03280 0.00147 0.00000 0.00327 0.00327 2.03607 R15 2.02848 -0.00036 0.00000 -0.00074 -0.00074 2.02773 R16 2.02895 -0.00003 0.00000 0.00138 0.00138 2.03033 A1 1.15233 -0.00543 0.00000 -0.04477 -0.04206 1.11027 A2 2.08101 0.00477 0.00000 0.04209 0.03994 2.12096 A3 2.14231 -0.00541 0.00000 0.00253 -0.00198 2.14033 A4 2.47076 -0.00090 0.00000 0.02183 0.02009 2.49086 A5 1.50064 0.00138 0.00000 -0.06709 -0.06533 1.43532 A6 1.98333 0.00122 0.00000 0.00211 0.00094 1.98427 A7 2.24197 -0.00610 0.00000 -0.03113 -0.02841 2.21356 A8 2.00984 0.00358 0.00000 0.01550 0.01405 2.02389 A9 2.02963 0.00245 0.00000 0.01536 0.01408 2.04372 A10 0.87823 0.00245 0.00000 0.08809 0.08997 0.96820 A11 2.07157 -0.00246 0.00000 -0.03551 -0.03604 2.03553 A12 2.10950 0.00147 0.00000 -0.00111 -0.00479 2.10471 A13 2.44029 -0.00444 0.00000 -0.01822 -0.01815 2.42214 A14 1.68737 -0.00055 0.00000 0.01485 0.01577 1.70314 A15 2.02812 0.00245 0.00000 -0.00099 -0.00218 2.02594 A16 0.88543 0.00014 0.00000 -0.05561 -0.05221 0.83322 A17 1.66268 -0.00305 0.00000 -0.03536 -0.03683 1.62585 A18 2.42284 -0.00129 0.00000 0.02450 0.02531 2.44815 A19 2.18838 -0.00703 0.00000 -0.02199 -0.02459 2.16379 A20 2.00855 0.00496 0.00000 0.03869 0.03763 2.04618 A21 2.04572 0.00229 0.00000 0.00607 0.00608 2.05181 A22 2.23851 -0.00552 0.00000 -0.00863 -0.00732 2.23119 A23 2.00904 0.00191 0.00000 0.00357 0.00262 2.01166 A24 2.03542 0.00356 0.00000 0.00572 0.00483 2.04025 A25 1.06060 -0.00319 0.00000 0.00756 0.00800 1.06860 A26 1.60014 0.00146 0.00000 0.06616 0.06793 1.66807 A27 2.51356 -0.00474 0.00000 -0.02149 -0.02469 2.48886 A28 2.07311 0.00089 0.00000 -0.00047 -0.00204 2.07107 A29 2.11162 0.00017 0.00000 -0.04827 -0.04993 2.06169 A30 1.96615 0.00236 0.00000 0.00658 0.00539 1.97154 D1 0.95397 0.00146 0.00000 -0.12536 -0.12326 0.83071 D2 -2.12122 0.00259 0.00000 -0.12109 -0.11906 -2.24028 D3 -2.93495 -0.00167 0.00000 -0.11782 -0.11716 -3.05211 D4 0.27304 -0.00054 0.00000 -0.11354 -0.11295 0.16008 D5 -0.23003 0.00026 0.00000 0.00973 0.00973 -0.22031 D6 2.97796 0.00139 0.00000 0.01401 0.01393 2.99189 D7 3.04310 0.00427 0.00000 -0.08298 -0.08374 2.95935 D8 0.90716 0.00313 0.00000 -0.03739 -0.03788 0.86928 D9 -1.43371 0.00163 0.00000 -0.15102 -0.15134 -1.58505 D10 1.16823 0.00294 0.00000 -0.09634 -0.09680 1.07143 D11 -0.96770 0.00180 0.00000 -0.05075 -0.05094 -1.01864 D12 2.97461 0.00030 0.00000 -0.16438 -0.16440 2.81021 D13 -0.99455 -0.00058 0.00000 -0.01806 -0.01733 -1.01188 D14 -3.13048 -0.00172 0.00000 0.02754 0.02854 -3.10195 D15 0.81183 -0.00322 0.00000 -0.08609 -0.08492 0.72690 D16 -0.89768 -0.00066 0.00000 -0.02899 -0.02699 -0.92466 D17 3.07023 0.00363 0.00000 -0.02569 -0.02533 3.04490 D18 0.34760 -0.00089 0.00000 0.07601 0.07606 0.42366 D19 2.17688 -0.00177 0.00000 -0.03333 -0.03126 2.14562 D20 -0.13840 0.00252 0.00000 -0.03002 -0.02960 -0.16800 D21 -2.86103 -0.00200 0.00000 0.07168 0.07179 -2.78924 D22 2.94009 0.00664 0.00000 -0.17361 -0.17243 2.76766 D23 -1.03024 -0.00040 0.00000 -0.13420 -0.13042 -1.16066 D24 1.47242 -0.00361 0.00000 -0.15107 -0.14943 1.32299 D25 -1.78785 0.00900 0.00000 -0.11543 -0.11658 -1.90443 D26 0.52500 0.00195 0.00000 -0.07602 -0.07457 0.45043 D27 3.02766 -0.00125 0.00000 -0.09289 -0.09358 2.93408 D28 0.75791 0.00518 0.00000 -0.11962 -0.12150 0.63641 D29 3.07077 -0.00186 0.00000 -0.08021 -0.07949 2.99128 D30 -0.70976 -0.00507 0.00000 -0.09708 -0.09850 -0.80826 D31 0.88769 0.00276 0.00000 -0.03357 -0.03496 0.85273 D32 -2.23083 0.00522 0.00000 -0.06980 -0.07160 -2.30243 D33 -0.23269 -0.00085 0.00000 0.06672 0.06462 -0.16807 D34 2.93197 0.00161 0.00000 0.03049 0.02798 2.95996 D35 -3.06223 -0.00233 0.00000 -0.02077 -0.02067 -3.08290 D36 0.10243 0.00013 0.00000 -0.05699 -0.05731 0.04513 D37 -1.14378 0.00294 0.00000 -0.09587 -0.09912 -1.24290 D38 0.15461 0.00196 0.00000 -0.00025 -0.00153 0.15308 D39 2.72723 0.00943 0.00000 -0.08073 -0.08216 2.64507 D40 1.97444 0.00043 0.00000 -0.05921 -0.06199 1.91245 D41 -3.01036 -0.00055 0.00000 0.03641 0.03560 -2.97476 D42 -0.43773 0.00692 0.00000 -0.04406 -0.04503 -0.48276 Item Value Threshold Converged? Maximum Force 0.040024 0.000450 NO RMS Force 0.005663 0.000300 NO Maximum Displacement 0.315071 0.001800 NO RMS Displacement 0.085162 0.001200 NO Predicted change in Energy=-7.187011D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.051078 -1.225192 -0.022125 2 6 0 -0.192879 -2.257545 0.253194 3 6 0 1.138391 -2.152922 0.666567 4 6 0 -0.334922 -0.413080 -2.486198 5 6 0 0.788956 -0.148479 -1.711438 6 6 0 1.771913 -1.047169 -1.293705 7 1 0 -2.084376 -1.401242 -0.256523 8 1 0 -0.573939 -3.249330 0.070996 9 1 0 0.910449 0.879864 -1.413737 10 1 0 1.766564 -2.040761 -1.698848 11 1 0 2.763131 -0.669871 -1.122018 12 1 0 -0.837101 -0.210922 0.242503 13 1 0 1.635266 -3.068871 0.925584 14 1 0 1.486651 -1.271304 1.164719 15 1 0 -0.509248 -1.340898 -2.989385 16 1 0 -0.954677 0.422649 -2.755338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370424 0.000000 3 C 2.475633 1.397892 0.000000 4 C 2.691479 3.305526 3.890711 0.000000 5 C 2.720076 3.044986 3.129665 1.390456 0.000000 6 C 3.101271 2.778186 2.338099 2.502570 1.395832 7 H 1.074076 2.137949 3.435600 3.001417 3.455753 8 H 2.081699 1.077980 2.118700 3.826315 3.827510 9 H 3.196159 3.720125 3.684754 2.091130 1.077439 10 H 3.378706 2.774325 2.449973 2.772275 2.129931 11 H 4.008284 3.626281 2.835182 3.394828 2.125237 12 H 1.069840 2.145648 2.802457 2.781881 2.542802 13 H 3.393192 2.110088 1.073749 4.751329 4.024775 14 H 2.801927 2.150435 1.070836 4.169397 3.165406 15 H 3.018542 3.384472 4.091465 1.069782 2.177233 16 H 3.192981 4.100616 4.766963 1.074698 2.110965 6 7 8 9 10 6 C 0.000000 7 H 4.008999 0.000000 8 H 3.494989 2.409174 0.000000 9 H 2.114233 3.938472 4.632287 0.000000 10 H 1.073031 4.161613 3.173474 3.056840 0.000000 11 H 1.074404 4.978183 4.383256 2.432942 1.790312 12 H 3.141050 1.794877 3.054602 2.643269 3.727764 13 H 3.005195 4.244302 2.375600 4.646535 2.821682 14 H 2.485048 3.845652 3.058570 3.407047 2.978327 15 H 2.857499 3.154869 3.607247 3.070829 2.708249 16 H 3.425059 3.293459 4.649361 2.342570 3.819649 11 12 13 14 15 11 H 0.000000 12 H 3.877399 0.000000 13 H 3.349620 3.840192 0.000000 14 H 2.687060 2.715643 1.819483 0.000000 15 H 3.826983 3.439394 4.786629 4.609234 0.000000 16 H 4.205168 3.066315 5.696289 4.918985 1.833926 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 -0.563785 -1.443359 -0.366759 2 6 0 -1.419594 -0.596695 0.288077 3 6 0 -1.750373 0.710465 -0.080735 4 6 0 1.884979 -0.601454 0.367281 5 6 0 1.360459 0.478878 -0.333524 6 6 0 0.460688 1.442064 0.125859 7 1 0 -0.432314 -2.462120 -0.052941 8 1 0 -1.828506 -0.963569 1.215566 9 1 0 1.706904 0.580304 -1.348691 10 1 0 0.217176 1.462149 1.170700 11 1 0 0.498317 2.421296 -0.314633 12 1 0 -0.202275 -1.247775 -1.354491 13 1 0 -2.510925 1.196698 0.500706 14 1 0 -1.661342 1.028356 -1.099415 15 1 0 1.766277 -0.745203 1.420694 16 1 0 2.612445 -1.209536 -0.138690 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8246094 2.8988152 2.0452116 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.0630724482 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.005528 -0.000443 0.007412 Ang= 1.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723785. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.571220303 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0029 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001253141 -0.013186457 0.012169822 2 6 -0.036679057 0.010336400 -0.002828520 3 6 0.003414801 0.037094791 -0.023806308 4 6 0.036670204 0.008229133 0.036416820 5 6 -0.025921065 0.005127859 -0.030858182 6 6 0.010839272 -0.039761324 0.009501527 7 1 0.001596979 -0.003870030 -0.002128095 8 1 0.002914564 -0.000049379 -0.002575079 9 1 -0.000321029 -0.000565255 0.001981831 10 1 0.001842183 0.003711050 -0.009952403 11 1 -0.001667367 0.000674696 0.009494382 12 1 0.003754326 -0.000838592 -0.000017125 13 1 0.009948836 0.002376578 -0.009697061 14 1 -0.003702383 -0.002080287 0.006481160 15 1 0.000279006 -0.003233276 0.004882315 16 1 -0.004222411 -0.003965907 0.000934916 ------------------------------------------------------------------- Cartesian Forces: Max 0.039761324 RMS 0.014796796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038546049 RMS 0.009334779 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06448 0.00042 0.00984 0.01928 0.02186 Eigenvalues --- 0.02303 0.02357 0.02483 0.02638 0.02889 Eigenvalues --- 0.03263 0.03650 0.03833 0.04281 0.05700 Eigenvalues --- 0.06665 0.07629 0.09374 0.10518 0.11813 Eigenvalues --- 0.12223 0.12511 0.13579 0.13916 0.15992 Eigenvalues --- 0.16012 0.18431 0.21834 0.34341 0.34350 Eigenvalues --- 0.34431 0.34439 0.34443 0.34484 0.34533 Eigenvalues --- 0.34539 0.34598 0.34655 0.39670 0.43345 Eigenvalues --- 0.51317 0.549001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D22 D37 D39 A10 D21 1 0.27378 0.26008 0.23686 -0.22228 -0.18534 A16 D40 D23 D18 D4 1 0.18513 0.18254 0.17483 -0.17336 0.16947 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03098 0.11022 -0.03463 -0.06448 2 R2 -0.58972 0.01936 -0.04094 0.00042 3 R3 0.00292 -0.00037 0.00124 0.00984 4 R4 0.00265 -0.00028 -0.00893 0.01928 5 R5 -0.02594 -0.08316 -0.00364 0.02186 6 R6 0.00074 0.00061 -0.00083 0.02303 7 R7 0.67764 0.08329 0.00118 0.02357 8 R8 -0.00064 -0.00297 -0.00368 0.02483 9 R9 -0.00041 -0.00040 0.00502 0.02638 10 R10 -0.03758 0.07702 -0.00048 0.02889 11 R11 -0.00035 -0.00322 -0.00348 0.03263 12 R12 -0.00069 0.00090 0.00364 0.03650 13 R13 0.02606 -0.12505 0.00505 0.03833 14 R14 0.00077 0.00097 -0.00679 0.04281 15 R15 0.00247 -0.00163 0.00851 0.05700 16 R16 0.00291 -0.00403 -0.00625 0.06665 17 A1 0.08147 0.13188 -0.00513 0.07629 18 A2 -0.00378 -0.09108 0.00089 0.09374 19 A3 0.00353 0.02310 -0.00278 0.10518 20 A4 -0.05304 -0.03736 -0.01223 0.11813 21 A5 0.02384 0.06370 0.00191 0.12223 22 A6 -0.01979 0.01275 -0.00054 0.12511 23 A7 -0.01492 0.06664 0.00684 0.13579 24 A8 0.00487 -0.04150 0.00068 0.13916 25 A9 0.01022 -0.02571 -0.00038 0.15992 26 A10 -0.08162 -0.22228 0.00164 0.16012 27 A11 0.00356 0.09786 0.03994 0.18431 28 A12 0.01391 0.01659 -0.00156 0.21834 29 A13 0.02355 0.05587 0.00041 0.34341 30 A14 -0.01343 -0.06687 0.00050 0.34350 31 A15 0.01467 0.01389 0.00031 0.34431 32 A16 -0.08083 0.18513 -0.00049 0.34439 33 A17 0.00202 0.00906 -0.00013 0.34443 34 A18 0.01887 -0.05024 0.00037 0.34484 35 A19 -0.00590 0.04135 0.00007 0.34533 36 A20 0.01049 -0.08948 -0.00100 0.34539 37 A21 0.00762 0.01462 0.00035 0.34598 38 A22 -0.00100 0.00956 0.00055 0.34655 39 A23 0.00562 -0.01778 0.00034 0.39670 40 A24 -0.00459 0.00905 0.03725 0.43345 41 A25 0.07956 -0.12878 -0.00282 0.51317 42 A26 0.03397 -0.13242 0.03484 0.54900 43 A27 -0.04413 0.06671 0.000001000.00000 44 A28 -0.00660 0.01536 0.000001000.00000 45 A29 -0.01773 0.12586 0.000001000.00000 46 A30 -0.01534 0.00909 0.000001000.00000 47 D1 0.11819 0.14779 0.000001000.00000 48 D2 0.11451 0.15915 0.000001000.00000 49 D3 0.08597 0.15811 0.000001000.00000 50 D4 0.08228 0.16947 0.000001000.00000 51 D5 0.00219 -0.06168 0.000001000.00000 52 D6 -0.00149 -0.05032 0.000001000.00000 53 D7 0.02679 0.13845 0.000001000.00000 54 D8 0.07006 0.01834 0.000001000.00000 55 D9 0.10994 0.16871 0.000001000.00000 56 D10 -0.07115 0.12480 0.000001000.00000 57 D11 -0.02788 0.00469 0.000001000.00000 58 D12 0.01200 0.15506 0.000001000.00000 59 D13 -0.03972 0.03313 0.000001000.00000 60 D14 0.00355 -0.08699 0.000001000.00000 61 D15 0.04343 0.06338 0.000001000.00000 62 D16 0.02637 0.10570 0.000001000.00000 63 D17 0.00344 0.09505 0.000001000.00000 64 D18 -0.06671 -0.17336 0.000001000.00000 65 D19 0.02989 0.09373 0.000001000.00000 66 D20 0.00696 0.08308 0.000001000.00000 67 D21 -0.06319 -0.18534 0.000001000.00000 68 D22 0.00124 0.27378 0.000001000.00000 69 D23 0.05636 0.17483 0.000001000.00000 70 D24 0.10887 0.14378 0.000001000.00000 71 D25 -0.09899 0.15140 0.000001000.00000 72 D26 -0.04387 0.05245 0.000001000.00000 73 D27 0.00864 0.02139 0.000001000.00000 74 D28 -0.04826 0.14338 0.000001000.00000 75 D29 0.00686 0.04443 0.000001000.00000 76 D30 0.05937 0.01337 0.000001000.00000 77 D31 -0.02473 0.08852 0.000001000.00000 78 D32 -0.02247 0.16516 0.000001000.00000 79 D33 0.07160 -0.11708 0.000001000.00000 80 D34 0.07386 -0.04044 0.000001000.00000 81 D35 0.00676 0.05711 0.000001000.00000 82 D36 0.00902 0.13375 0.000001000.00000 83 D37 -0.10037 0.26008 0.000001000.00000 84 D38 0.00047 -0.00796 0.000001000.00000 85 D39 -0.06879 0.23686 0.000001000.00000 86 D40 -0.10274 0.18254 0.000001000.00000 87 D41 -0.00190 -0.08550 0.000001000.00000 88 D42 -0.07115 0.15932 0.000001000.00000 RFO step: Lambda0=1.507776056D-02 Lambda=-5.02443554D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.408 Iteration 1 RMS(Cart)= 0.05680076 RMS(Int)= 0.00873172 Iteration 2 RMS(Cart)= 0.01335668 RMS(Int)= 0.00044418 Iteration 3 RMS(Cart)= 0.00003135 RMS(Int)= 0.00044366 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00044366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58973 -0.02436 0.00000 0.00142 0.00169 2.59142 R2 5.86055 0.00013 0.00000 0.00485 0.00505 5.86560 R3 2.02971 -0.00044 0.00000 -0.00055 -0.00055 2.02916 R4 2.02171 -0.00005 0.00000 0.00135 0.00135 2.02306 R5 2.64163 0.02847 0.00000 0.00217 0.00222 2.64385 R6 2.03709 -0.00055 0.00000 -0.00028 -0.00028 2.03681 R7 7.35238 -0.03855 0.00000 -0.28353 -0.28396 7.06842 R8 2.02909 0.00024 0.00000 -0.00040 -0.00040 2.02869 R9 2.02359 0.00010 0.00000 0.00118 0.00118 2.02477 R10 2.62758 -0.02380 0.00000 -0.00037 -0.00026 2.62732 R11 2.02159 0.00046 0.00000 0.00054 0.00054 2.02214 R12 2.03089 -0.00088 0.00000 -0.00095 -0.00095 2.02993 R13 2.63774 0.03004 0.00000 -0.00161 -0.00134 2.63640 R14 2.03607 -0.00003 0.00000 0.00054 0.00054 2.03660 R15 2.02773 0.00031 0.00000 0.00141 0.00141 2.02915 R16 2.03033 0.00022 0.00000 -0.00106 -0.00106 2.02927 A1 1.11027 -0.01852 0.00000 -0.02823 -0.02803 1.08224 A2 2.12096 0.01429 0.00000 0.01358 0.01332 2.13427 A3 2.14033 -0.01098 0.00000 -0.02433 -0.02405 2.11627 A4 2.49086 0.00245 0.00000 -0.00024 -0.00070 2.49016 A5 1.43532 0.00422 0.00000 0.03006 0.03026 1.46558 A6 1.98427 -0.00150 0.00000 0.00361 0.00330 1.98757 A7 2.21356 -0.01171 0.00000 -0.01612 -0.01651 2.19705 A8 2.02389 0.00779 0.00000 0.00996 0.00999 2.03388 A9 2.04372 0.00384 0.00000 0.00479 0.00493 2.04864 A10 0.96820 0.01472 0.00000 -0.01925 -0.01923 0.94897 A11 2.03553 -0.01034 0.00000 0.00842 0.00840 2.04392 A12 2.10471 0.00403 0.00000 0.00739 0.00666 2.11137 A13 2.42214 -0.01034 0.00000 -0.01611 -0.01577 2.40636 A14 1.70314 0.00262 0.00000 -0.00377 -0.00399 1.69915 A15 2.02594 0.00361 0.00000 0.00780 0.00734 2.03328 A16 0.83322 -0.01547 0.00000 0.02407 0.02413 0.85736 A17 1.62585 -0.00012 0.00000 0.00269 0.00387 1.62972 A18 2.44815 0.00249 0.00000 -0.01884 -0.01990 2.42825 A19 2.16379 -0.01182 0.00000 -0.01963 -0.02030 2.14349 A20 2.04618 0.01520 0.00000 0.01309 0.01404 2.06021 A21 2.05181 -0.00162 0.00000 0.00132 0.00084 2.05265 A22 2.23119 -0.00663 0.00000 -0.02214 -0.02185 2.20934 A23 2.01166 0.00412 0.00000 0.00731 0.00679 2.01845 A24 2.04025 0.00253 0.00000 0.01529 0.01479 2.05504 A25 1.06860 0.00682 0.00000 -0.04627 -0.04503 1.02357 A26 1.66807 0.00701 0.00000 -0.00937 -0.00954 1.65853 A27 2.48886 -0.01152 0.00000 -0.00389 -0.00359 2.48527 A28 2.07107 0.00231 0.00000 0.00648 0.00532 2.07639 A29 2.06169 -0.00693 0.00000 0.02368 0.02260 2.08428 A30 1.97154 0.00290 0.00000 0.00874 0.00839 1.97993 D1 0.83071 0.00013 0.00000 0.01369 0.01445 0.84516 D2 -2.24028 0.00133 0.00000 0.03724 0.03793 -2.20235 D3 -3.05211 -0.00471 0.00000 0.00219 0.00237 -3.04974 D4 0.16008 -0.00350 0.00000 0.02573 0.02585 0.18594 D5 -0.22031 0.00237 0.00000 -0.02578 -0.02541 -0.24571 D6 2.99189 0.00357 0.00000 -0.00224 -0.00193 2.98996 D7 2.95935 0.00446 0.00000 0.04733 0.04743 3.00678 D8 0.86928 0.00720 0.00000 0.02509 0.02483 0.89412 D9 -1.58505 0.00509 0.00000 0.03135 0.03162 -1.55342 D10 1.07143 0.00365 0.00000 0.05927 0.05933 1.13076 D11 -1.01864 0.00639 0.00000 0.03704 0.03674 -0.98191 D12 2.81021 0.00428 0.00000 0.04330 0.04353 2.85374 D13 -1.01188 -0.00119 0.00000 0.01010 0.00987 -1.00201 D14 -3.10195 0.00155 0.00000 -0.01214 -0.01273 -3.11468 D15 0.72690 -0.00056 0.00000 -0.00588 -0.00594 0.72097 D16 -0.92466 -0.00678 0.00000 0.01663 0.01702 -0.90764 D17 3.04490 0.00017 0.00000 0.04113 0.04140 3.08630 D18 0.42366 0.00481 0.00000 -0.00964 -0.00956 0.41409 D19 2.14562 -0.00786 0.00000 -0.00698 -0.00647 2.13916 D20 -0.16800 -0.00092 0.00000 0.01752 0.01791 -0.15009 D21 -2.78924 0.00373 0.00000 -0.03325 -0.03305 -2.82229 D22 2.76766 0.00557 0.00000 0.08622 0.08542 2.85309 D23 -1.16066 -0.00019 0.00000 0.03187 0.03136 -1.12930 D24 1.32299 -0.00001 0.00000 0.00932 0.00937 1.33236 D25 -1.90443 0.01159 0.00000 0.08899 0.08848 -1.81595 D26 0.45043 0.00582 0.00000 0.03464 0.03442 0.48485 D27 2.93408 0.00600 0.00000 0.01209 0.01243 2.94650 D28 0.63641 0.00651 0.00000 0.06898 0.06841 0.70482 D29 2.99128 0.00074 0.00000 0.01463 0.01435 3.00563 D30 -0.80826 0.00093 0.00000 -0.00792 -0.00764 -0.81590 D31 0.85273 -0.00232 0.00000 0.01603 0.01606 0.86879 D32 -2.30243 -0.00045 0.00000 0.05876 0.05874 -2.24369 D33 -0.16807 0.00127 0.00000 -0.05057 -0.04985 -0.21792 D34 2.95996 0.00315 0.00000 -0.00784 -0.00717 2.95279 D35 -3.08290 -0.00796 0.00000 -0.02381 -0.02367 -3.10657 D36 0.04513 -0.00608 0.00000 0.01891 0.01901 0.06413 D37 -1.24290 -0.00787 0.00000 0.07495 0.07557 -1.16733 D38 0.15308 0.00428 0.00000 0.02823 0.02856 0.18163 D39 2.64507 0.00254 0.00000 0.09387 0.09407 2.73914 D40 1.91245 -0.00978 0.00000 0.03168 0.03216 1.94461 D41 -2.97476 0.00237 0.00000 -0.01504 -0.01485 -2.98961 D42 -0.48276 0.00063 0.00000 0.05060 0.05066 -0.43210 Item Value Threshold Converged? Maximum Force 0.038546 0.000450 NO RMS Force 0.009335 0.000300 NO Maximum Displacement 0.253184 0.001800 NO RMS Displacement 0.067777 0.001200 NO Predicted change in Energy=-1.430700D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.059568 -1.204997 -0.089436 2 6 0 -0.195619 -2.230348 0.198246 3 6 0 1.125443 -2.090767 0.637221 4 6 0 -0.353232 -0.447094 -2.379863 5 6 0 0.811339 -0.171214 -1.672299 6 6 0 1.795664 -1.087589 -1.301181 7 1 0 -2.088666 -1.376361 -0.343616 8 1 0 -0.545017 -3.227896 -0.012801 9 1 0 0.938963 0.853988 -1.365444 10 1 0 1.764425 -2.079227 -1.711883 11 1 0 2.791490 -0.739609 -1.100230 12 1 0 -0.849737 -0.200121 0.214353 13 1 0 1.660874 -2.991322 0.871310 14 1 0 1.450033 -1.198724 1.134140 15 1 0 -0.519631 -1.376773 -2.882911 16 1 0 -1.003658 0.372980 -2.621359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.371318 0.000000 3 C 2.467163 1.399066 0.000000 4 C 2.513838 3.138708 3.740447 0.000000 5 C 2.659785 2.958536 3.019475 1.390317 0.000000 6 C 3.103943 2.742151 2.283192 2.488282 1.395123 7 H 1.073786 2.146284 3.435537 2.832238 3.409957 8 H 2.088721 1.077832 2.122741 3.656860 3.733221 9 H 3.140340 3.639441 3.566093 2.095622 1.077723 10 H 3.372173 2.741022 2.434486 2.755817 2.133179 11 H 4.008608 3.582061 2.760449 3.407683 2.138068 12 H 1.070557 2.133061 2.766712 2.652824 2.513855 13 H 3.393346 2.116286 1.073538 4.593458 3.891615 14 H 2.792002 2.155996 1.071461 4.020564 3.056110 15 H 2.850357 3.213580 3.950618 1.070069 2.165740 16 H 2.983918 3.921787 4.606676 1.074195 2.119216 6 7 8 9 10 6 C 0.000000 7 H 4.011028 0.000000 8 H 3.423394 2.433202 0.000000 9 H 2.123154 3.896809 4.549023 0.000000 10 H 1.073778 4.148794 3.088664 3.066783 0.000000 11 H 1.073843 4.979341 4.301901 2.457996 1.795426 12 H 3.175310 1.797168 3.051536 2.608899 3.751702 13 H 2.891728 4.259484 2.388217 4.506732 2.741446 14 H 2.462235 3.838972 3.068100 3.274559 2.995660 15 H 2.818881 2.984943 3.415381 3.067001 2.661139 16 H 3.422329 3.070105 4.470037 2.362725 3.808248 11 12 13 14 15 11 H 0.000000 12 H 3.908671 0.000000 13 H 3.199293 3.811242 0.000000 14 H 2.646262 2.670610 1.823991 0.000000 15 H 3.814111 3.329643 4.632013 4.477496 0.000000 16 H 4.237314 2.897137 5.533263 4.753380 1.834210 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 -0.464336 -1.460245 -0.343969 2 6 0 -1.348925 -0.626905 0.291293 3 6 0 -1.706505 0.660102 -0.124804 4 6 0 1.789029 -0.585137 0.345897 5 6 0 1.302965 0.527453 -0.331500 6 6 0 0.406641 1.475653 0.162349 7 1 0 -0.293402 -2.469604 -0.019941 8 1 0 -1.736803 -0.967591 1.237446 9 1 0 1.643237 0.640251 -1.347855 10 1 0 0.164023 1.466718 1.208320 11 1 0 0.383792 2.456972 -0.273116 12 1 0 -0.138584 -1.265387 -1.344973 13 1 0 -2.454327 1.170576 0.451965 14 1 0 -1.610209 0.954668 -1.150468 15 1 0 1.665837 -0.721765 1.400034 16 1 0 2.503218 -1.210368 -0.157010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7464468 3.1543233 2.1526454 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.8458952006 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999913 0.000272 0.003297 -0.012805 Ang= 1.52 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724015. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.584497354 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001086324 -0.007334216 0.008447119 2 6 -0.027666193 0.005081276 0.002833856 3 6 -0.000922424 0.030376895 -0.027934293 4 6 0.033215792 0.004458421 0.034283708 5 6 -0.015129323 0.003941347 -0.030761534 6 6 0.002700115 -0.030528632 0.010944791 7 1 0.001547660 -0.004317187 -0.001571747 8 1 0.002882912 0.000207127 -0.002136321 9 1 0.000749015 -0.001234161 0.001872731 10 1 0.002121810 0.004310231 -0.009625168 11 1 -0.001837012 0.001467521 0.007440008 12 1 0.001000045 -0.000959412 0.001524315 13 1 0.007779438 0.002747680 -0.006471057 14 1 -0.003848937 -0.002621223 0.006349704 15 1 -0.000153334 -0.002255846 0.003516235 16 1 -0.003525890 -0.003339821 0.001287653 ------------------------------------------------------------------- Cartesian Forces: Max 0.034283708 RMS 0.012595778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033048066 RMS 0.007382805 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05833 0.00508 0.01011 0.02006 0.02222 Eigenvalues --- 0.02315 0.02343 0.02458 0.02677 0.03001 Eigenvalues --- 0.03266 0.03635 0.03762 0.04617 0.05935 Eigenvalues --- 0.06770 0.07766 0.09440 0.10275 0.11896 Eigenvalues --- 0.12329 0.12610 0.13592 0.13918 0.15973 Eigenvalues --- 0.16031 0.18238 0.21861 0.34342 0.34351 Eigenvalues --- 0.34431 0.34439 0.34443 0.34486 0.34533 Eigenvalues --- 0.34539 0.34598 0.34660 0.39705 0.43387 Eigenvalues --- 0.51212 0.549781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D22 D37 D39 A10 R7 1 0.26198 0.24718 0.22452 -0.20632 0.20137 A16 D23 D9 D21 D18 1 0.19015 0.18521 0.18299 -0.18177 -0.17889 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02806 0.10865 -0.03146 -0.05833 2 R2 -0.59334 0.03897 -0.03319 0.00508 3 R3 0.00254 -0.00057 0.00854 0.01011 4 R4 0.00216 -0.00157 -0.00537 0.02006 5 R5 -0.02592 -0.08092 -0.00270 0.02222 6 R6 0.00048 -0.00024 -0.00024 0.02315 7 R7 0.67920 0.20137 -0.00008 0.02343 8 R8 -0.00098 -0.00285 -0.00317 0.02458 9 R9 -0.00086 -0.00204 0.00566 0.02677 10 R10 -0.03457 0.06919 0.00280 0.03001 11 R11 -0.00082 -0.00352 -0.00310 0.03266 12 R12 -0.00100 0.00089 0.00263 0.03635 13 R13 0.02566 -0.12887 0.00405 0.03762 14 R14 0.00048 -0.00042 -0.00722 0.04617 15 R15 0.00205 -0.00368 0.00891 0.05935 16 R16 0.00254 -0.00370 -0.00691 0.06770 17 A1 0.07777 0.14315 -0.00467 0.07766 18 A2 -0.00176 -0.09530 0.00116 0.09440 19 A3 0.00121 0.02518 -0.00240 0.10275 20 A4 -0.05085 -0.04497 -0.00913 0.11896 21 A5 0.02499 0.07250 0.00052 0.12329 22 A6 -0.01997 0.00651 0.00074 0.12610 23 A7 -0.00981 0.07194 0.00533 0.13592 24 A8 0.00258 -0.04235 -0.00168 0.13918 25 A9 0.00737 -0.02960 0.00045 0.15973 26 A10 -0.08000 -0.20632 0.00109 0.16031 27 A11 0.00202 0.08435 0.03103 0.18238 28 A12 0.01105 0.01513 -0.00302 0.21861 29 A13 0.02559 0.06326 0.00051 0.34342 30 A14 -0.01377 -0.06935 0.00006 0.34351 31 A15 0.01454 0.00937 0.00012 0.34431 32 A16 -0.08045 0.19015 -0.00039 0.34439 33 A17 -0.00313 0.00680 0.00007 0.34443 34 A18 0.02302 -0.04382 -0.00025 0.34486 35 A19 -0.00291 0.04217 0.00003 0.34533 36 A20 0.00671 -0.08993 -0.00075 0.34539 37 A21 0.01007 0.01036 0.00009 0.34598 38 A22 -0.00109 0.01621 -0.00035 0.34660 39 A23 0.00471 -0.01453 -0.00314 0.39705 40 A24 -0.00364 -0.00344 0.02296 0.43387 41 A25 0.07448 -0.09181 -0.00442 0.51212 42 A26 0.03404 -0.13244 0.02566 0.54978 43 A27 -0.04285 0.06037 0.000001000.00000 44 A28 -0.00581 0.00639 0.000001000.00000 45 A29 -0.01389 0.11071 0.000001000.00000 46 A30 -0.01532 0.00475 0.000001000.00000 47 D1 0.11234 0.16528 0.000001000.00000 48 D2 0.11008 0.16760 0.000001000.00000 49 D3 0.07990 0.17281 0.000001000.00000 50 D4 0.07764 0.17512 0.000001000.00000 51 D5 0.00162 -0.05690 0.000001000.00000 52 D6 -0.00064 -0.05459 0.000001000.00000 53 D7 0.02113 0.13297 0.000001000.00000 54 D8 0.07018 0.01388 0.000001000.00000 55 D9 0.10640 0.18299 0.000001000.00000 56 D10 -0.07719 0.11140 0.000001000.00000 57 D11 -0.02814 -0.00769 0.000001000.00000 58 D12 0.00808 0.16141 0.000001000.00000 59 D13 -0.04282 0.02370 0.000001000.00000 60 D14 0.00623 -0.09538 0.000001000.00000 61 D15 0.04245 0.07372 0.000001000.00000 62 D16 0.02944 0.10183 0.000001000.00000 63 D17 0.00322 0.07748 0.000001000.00000 64 D18 -0.06477 -0.17889 0.000001000.00000 65 D19 0.03148 0.09894 0.000001000.00000 66 D20 0.00526 0.07460 0.000001000.00000 67 D21 -0.06273 -0.18177 0.000001000.00000 68 D22 -0.00067 0.26198 0.000001000.00000 69 D23 0.05440 0.18521 0.000001000.00000 70 D24 0.10519 0.15382 0.000001000.00000 71 D25 -0.10055 0.13554 0.000001000.00000 72 D26 -0.04548 0.05878 0.000001000.00000 73 D27 0.00531 0.02739 0.000001000.00000 74 D28 -0.05035 0.12472 0.000001000.00000 75 D29 0.00472 0.04795 0.000001000.00000 76 D30 0.05551 0.01657 0.000001000.00000 77 D31 -0.02380 0.07255 0.000001000.00000 78 D32 -0.02254 0.14628 0.000001000.00000 79 D33 0.07315 -0.10905 0.000001000.00000 80 D34 0.07440 -0.03532 0.000001000.00000 81 D35 0.00741 0.06356 0.000001000.00000 82 D36 0.00867 0.13729 0.000001000.00000 83 D37 -0.10306 0.24718 0.000001000.00000 84 D38 0.00032 -0.00333 0.000001000.00000 85 D39 -0.06973 0.22452 0.000001000.00000 86 D40 -0.10422 0.17193 0.000001000.00000 87 D41 -0.00083 -0.07859 0.000001000.00000 88 D42 -0.07089 0.14927 0.000001000.00000 RFO step: Lambda0=1.373717104D-02 Lambda=-3.82797643D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.507 Iteration 1 RMS(Cart)= 0.05740874 RMS(Int)= 0.00785307 Iteration 2 RMS(Cart)= 0.01165429 RMS(Int)= 0.00060698 Iteration 3 RMS(Cart)= 0.00002402 RMS(Int)= 0.00060677 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00060677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59142 -0.01762 0.00000 0.01054 0.01075 2.60217 R2 5.86560 0.00219 0.00000 0.05393 0.05406 5.91966 R3 2.02916 -0.00042 0.00000 -0.00101 -0.00101 2.02815 R4 2.02306 -0.00027 0.00000 0.00017 0.00017 2.02323 R5 2.64385 0.01895 0.00000 -0.00649 -0.00593 2.63792 R6 2.03681 -0.00071 0.00000 -0.00161 -0.00161 2.03520 R7 7.06842 -0.03305 0.00000 -0.27419 -0.27495 6.79347 R8 2.02869 0.00016 0.00000 -0.00055 -0.00055 2.02815 R9 2.02477 -0.00040 0.00000 -0.00093 -0.00093 2.02384 R10 2.62732 -0.02157 0.00000 -0.00577 -0.00511 2.62221 R11 2.02214 0.00033 0.00000 0.00022 0.00022 2.02236 R12 2.02993 -0.00070 0.00000 -0.00103 -0.00103 2.02890 R13 2.63640 0.01727 0.00000 -0.02442 -0.02415 2.61225 R14 2.03660 -0.00055 0.00000 -0.00164 -0.00164 2.03496 R15 2.02915 -0.00036 0.00000 -0.00133 -0.00133 2.02782 R16 2.02927 0.00016 0.00000 -0.00133 -0.00133 2.02794 A1 1.08224 -0.01452 0.00000 -0.02216 -0.02190 1.06034 A2 2.13427 0.01054 0.00000 0.00235 0.00183 2.13610 A3 2.11627 -0.00738 0.00000 -0.01979 -0.02006 2.09621 A4 2.49016 0.00234 0.00000 -0.00306 -0.00407 2.48609 A5 1.46558 0.00403 0.00000 0.05507 0.05566 1.52124 A6 1.98757 -0.00176 0.00000 -0.00088 -0.00192 1.98565 A7 2.19705 -0.00904 0.00000 -0.01242 -0.01209 2.18495 A8 2.03388 0.00650 0.00000 0.01089 0.01032 2.04421 A9 2.04864 0.00239 0.00000 -0.00125 -0.00154 2.04710 A10 0.94897 0.01403 0.00000 -0.01314 -0.01251 0.93646 A11 2.04392 -0.00921 0.00000 0.00416 0.00393 2.04785 A12 2.11137 0.00353 0.00000 0.00868 0.00818 2.11955 A13 2.40636 -0.00841 0.00000 -0.00894 -0.00838 2.39798 A14 1.69915 0.00209 0.00000 -0.00661 -0.00729 1.69186 A15 2.03328 0.00276 0.00000 0.00462 0.00442 2.03771 A16 0.85736 -0.01088 0.00000 0.05210 0.05332 0.91067 A17 1.62972 -0.00073 0.00000 -0.00233 -0.00133 1.62839 A18 2.42825 0.00240 0.00000 -0.01786 -0.01970 2.40856 A19 2.14349 -0.00859 0.00000 -0.01294 -0.01427 2.12922 A20 2.06021 0.01139 0.00000 0.00720 0.00819 2.06840 A21 2.05265 -0.00133 0.00000 -0.00337 -0.00387 2.04878 A22 2.20934 -0.00576 0.00000 -0.02127 -0.02144 2.18790 A23 2.01845 0.00469 0.00000 0.01553 0.01428 2.03274 A24 2.05504 0.00100 0.00000 0.00385 0.00263 2.05767 A25 1.02357 0.00866 0.00000 -0.01785 -0.01661 1.00696 A26 1.65853 0.00453 0.00000 -0.02055 -0.02073 1.63780 A27 2.48527 -0.00910 0.00000 -0.00329 -0.00358 2.48170 A28 2.07639 0.00205 0.00000 0.00030 -0.00035 2.07604 A29 2.08428 -0.00781 0.00000 0.01719 0.01641 2.10070 A30 1.97993 0.00315 0.00000 0.00941 0.00923 1.98916 D1 0.84516 -0.00121 0.00000 0.01896 0.02003 0.86519 D2 -2.20235 0.00049 0.00000 0.05487 0.05596 -2.14639 D3 -3.04974 -0.00470 0.00000 0.00717 0.00740 -3.04233 D4 0.18594 -0.00301 0.00000 0.04308 0.04334 0.22927 D5 -0.24571 0.00001 0.00000 -0.05965 -0.05896 -0.30467 D6 2.98996 0.00171 0.00000 -0.02373 -0.02303 2.96693 D7 3.00678 0.00255 0.00000 0.04624 0.04602 3.05280 D8 0.89412 0.00536 0.00000 0.02764 0.02750 0.92162 D9 -1.55342 0.00370 0.00000 0.05490 0.05514 -1.49828 D10 1.13076 0.00297 0.00000 0.06867 0.06855 1.19931 D11 -0.98191 0.00579 0.00000 0.05007 0.05003 -0.93187 D12 2.85374 0.00413 0.00000 0.07733 0.07768 2.93142 D13 -1.00201 -0.00148 0.00000 -0.00928 -0.00990 -1.01191 D14 -3.11468 0.00133 0.00000 -0.02788 -0.02842 3.14009 D15 0.72097 -0.00033 0.00000 -0.00063 -0.00078 0.72019 D16 -0.90764 -0.00606 0.00000 0.01918 0.02014 -0.88750 D17 3.08630 -0.00109 0.00000 0.03299 0.03319 3.11949 D18 0.41409 0.00511 0.00000 -0.00881 -0.00846 0.40563 D19 2.13916 -0.00757 0.00000 -0.01643 -0.01527 2.12388 D20 -0.15009 -0.00261 0.00000 -0.00262 -0.00222 -0.15231 D21 -2.82229 0.00359 0.00000 -0.04442 -0.04388 -2.86617 D22 2.85309 0.00430 0.00000 0.11465 0.11390 2.96698 D23 -1.12930 -0.00017 0.00000 0.06167 0.06175 -1.06755 D24 1.33236 -0.00078 0.00000 0.02275 0.02292 1.35528 D25 -1.81595 0.00997 0.00000 0.11330 0.11267 -1.70328 D26 0.48485 0.00551 0.00000 0.06032 0.06052 0.54537 D27 2.94650 0.00489 0.00000 0.02140 0.02169 2.96820 D28 0.70482 0.00582 0.00000 0.09442 0.09352 0.79834 D29 3.00563 0.00136 0.00000 0.04144 0.04137 3.04699 D30 -0.81590 0.00074 0.00000 0.00251 0.00254 -0.81336 D31 0.86879 -0.00326 0.00000 -0.00936 -0.01008 0.85871 D32 -2.24369 -0.00028 0.00000 0.07004 0.06938 -2.17431 D33 -0.21792 -0.00040 0.00000 -0.08393 -0.08365 -0.30157 D34 2.95279 0.00258 0.00000 -0.00453 -0.00419 2.94859 D35 -3.10657 -0.00718 0.00000 -0.04140 -0.04091 3.13570 D36 0.06413 -0.00420 0.00000 0.03800 0.03855 0.10268 D37 -1.16733 -0.00444 0.00000 0.12373 0.12323 -1.04410 D38 0.18163 0.00632 0.00000 0.08284 0.08285 0.26449 D39 2.73914 0.00250 0.00000 0.13586 0.13550 2.87464 D40 1.94461 -0.00742 0.00000 0.04302 0.04291 1.98752 D41 -2.98961 0.00333 0.00000 0.00212 0.00253 -2.98708 D42 -0.43210 -0.00049 0.00000 0.05514 0.05517 -0.37693 Item Value Threshold Converged? Maximum Force 0.033048 0.000450 NO RMS Force 0.007383 0.000300 NO Maximum Displacement 0.257399 0.001800 NO RMS Displacement 0.065552 0.001200 NO Predicted change in Energy=-1.234814D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.080285 -1.195118 -0.148627 2 6 0 -0.202041 -2.211344 0.154895 3 6 0 1.102492 -2.035218 0.619425 4 6 0 -0.359356 -0.473373 -2.269744 5 6 0 0.857935 -0.183346 -1.670114 6 6 0 1.821548 -1.112692 -1.325676 7 1 0 -2.102653 -1.380041 -0.417759 8 1 0 -0.506686 -3.214089 -0.093263 9 1 0 1.012488 0.838482 -1.367464 10 1 0 1.760105 -2.101638 -1.737624 11 1 0 2.821229 -0.797632 -1.095457 12 1 0 -0.902738 -0.204728 0.217288 13 1 0 1.671732 -2.918747 0.836693 14 1 0 1.401978 -1.134644 1.115663 15 1 0 -0.542244 -1.407520 -2.758840 16 1 0 -1.030404 0.336576 -2.485150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377009 0.000000 3 C 2.461746 1.395928 0.000000 4 C 2.353676 2.987335 3.594949 0.000000 5 C 2.663701 2.926941 2.954865 1.387613 0.000000 6 C 3.132551 2.737524 2.269695 2.460962 1.382342 7 H 1.073249 2.152051 3.431904 2.700181 3.430095 8 H 2.099601 1.076981 2.118281 3.502899 3.678865 9 H 3.162403 3.618577 3.494851 2.101672 1.076855 10 H 3.378536 2.728311 2.447968 2.725164 2.120923 11 H 4.034389 3.564004 2.725160 3.405909 2.135907 12 H 1.070649 2.126353 2.744696 2.559836 2.581223 13 H 3.393428 2.115725 1.073248 4.444674 3.798521 14 H 2.786345 2.157599 1.070970 3.873055 2.993577 15 H 2.673540 3.041665 3.809441 1.070185 2.155094 16 H 2.794264 3.761372 4.451184 1.073649 2.121421 6 7 8 9 10 6 C 0.000000 7 H 4.036724 0.000000 8 H 3.369775 2.452782 0.000000 9 H 2.112677 3.940544 4.511630 0.000000 10 H 1.073075 4.145316 3.013273 3.056183 0.000000 11 H 1.073138 5.004307 4.233045 2.454059 1.799665 12 H 3.259888 1.795673 3.051155 2.695889 3.809289 13 H 2.821368 4.264651 2.386954 4.405642 2.702329 14 H 2.477228 3.833281 3.070601 3.195442 3.033905 15 H 2.779999 2.813591 3.220289 3.065558 2.612565 16 H 3.402702 2.893198 4.313076 2.382128 3.780294 11 12 13 14 15 11 H 0.000000 12 H 3.992839 0.000000 13 H 3.090902 3.791762 0.000000 14 H 2.648943 2.642639 1.825818 0.000000 15 H 3.801547 3.230171 4.484792 4.343528 0.000000 16 H 4.248853 2.759072 5.378969 4.587682 1.831687 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 -0.447063 -1.468752 -0.317091 2 6 0 -1.323577 -0.599373 0.292873 3 6 0 -1.645135 0.676902 -0.172248 4 6 0 1.663364 -0.641591 0.316700 5 6 0 1.303001 0.539375 -0.316489 6 6 0 0.441272 1.491069 0.195927 7 1 0 -0.299318 -2.473651 0.029628 8 1 0 -1.701259 -0.881757 1.261121 9 1 0 1.653630 0.668810 -1.326401 10 1 0 0.194717 1.460173 1.239836 11 1 0 0.402374 2.474288 -0.232319 12 1 0 -0.166913 -1.319472 -1.339598 13 1 0 -2.362101 1.241214 0.392885 14 1 0 -1.527755 0.941738 -1.203296 15 1 0 1.516008 -0.790095 1.366237 16 1 0 2.339441 -1.307033 -0.186120 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6581162 3.3752682 2.2291987 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.9805296410 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.000393 0.004201 0.010172 Ang= 1.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724187. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.596594204 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001553029 0.001270623 -0.000618950 2 6 -0.012625211 0.000856320 0.007702013 3 6 -0.010035559 0.018934910 -0.025465521 4 6 0.018345819 -0.001714328 0.031595622 5 6 -0.004206414 0.005569845 -0.019996781 6 6 0.001347626 -0.021666170 0.005153028 7 1 0.001041931 -0.004715786 -0.000958615 8 1 0.001886612 0.000163503 -0.001821457 9 1 0.000475284 -0.000329976 0.000824691 10 1 0.002570153 0.002699428 -0.006777554 11 1 -0.001482284 0.001475114 0.006422550 12 1 0.000044988 -0.000069160 0.002321339 13 1 0.006375561 0.002683891 -0.003906233 14 1 -0.002975062 -0.001664220 0.004453032 15 1 0.000396896 -0.000918519 0.000771030 16 1 -0.002713371 -0.002575473 0.000301805 ------------------------------------------------------------------- Cartesian Forces: Max 0.031595622 RMS 0.008978003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027298941 RMS 0.004491006 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06688 0.00969 0.01213 0.02173 0.02301 Eigenvalues --- 0.02343 0.02360 0.02502 0.02700 0.03055 Eigenvalues --- 0.03306 0.03661 0.03793 0.04524 0.05915 Eigenvalues --- 0.06790 0.07797 0.09366 0.09937 0.11877 Eigenvalues --- 0.12426 0.12705 0.13418 0.14059 0.15913 Eigenvalues --- 0.15958 0.18707 0.21856 0.34342 0.34351 Eigenvalues --- 0.34431 0.34440 0.34443 0.34487 0.34533 Eigenvalues --- 0.34539 0.34598 0.34661 0.39872 0.43363 Eigenvalues --- 0.51143 0.552101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D22 D37 D39 A16 A10 1 0.25902 0.25137 0.24110 0.20519 -0.20204 D23 D2 D9 D4 D21 1 0.18322 0.18159 0.18047 0.17820 -0.17714 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02581 0.11111 -0.01161 -0.06688 2 R2 -0.60058 0.03160 -0.00548 0.00969 3 R3 0.00212 -0.00001 -0.02790 0.01213 4 R4 0.00166 0.00066 0.00674 0.02173 5 R5 -0.02646 -0.08382 -0.00155 0.02301 6 R6 0.00019 -0.00020 -0.00149 0.02343 7 R7 0.67724 0.12184 -0.00209 0.02360 8 R8 -0.00137 -0.00218 -0.00397 0.02502 9 R9 -0.00133 -0.00206 0.00712 0.02700 10 R10 -0.03106 0.07314 0.00129 0.03055 11 R11 -0.00132 -0.00297 -0.00390 0.03306 12 R12 -0.00138 0.00088 0.00202 0.03661 13 R13 0.02521 -0.12300 0.00590 0.03793 14 R14 0.00019 0.00001 -0.00534 0.04524 15 R15 0.00163 -0.00342 0.00680 0.05915 16 R16 0.00213 -0.00297 -0.00442 0.06790 17 A1 0.07493 0.14265 -0.00328 0.07797 18 A2 -0.00010 -0.09767 0.00109 0.09366 19 A3 -0.00375 0.01676 -0.00065 0.09937 20 A4 -0.04818 -0.05476 -0.00495 0.11877 21 A5 0.02662 0.08422 -0.00013 0.12426 22 A6 -0.01958 0.00384 0.00125 0.12705 23 A7 -0.00544 0.06610 0.00328 0.13418 24 A8 0.00091 -0.03927 0.00067 0.14059 25 A9 0.00452 -0.02760 0.00037 0.15913 26 A10 -0.08072 -0.20204 -0.00038 0.15958 27 A11 0.00225 0.08644 0.01484 0.18707 28 A12 0.00818 0.00615 -0.00267 0.21856 29 A13 0.02657 0.06469 0.00041 0.34342 30 A14 -0.01309 -0.06881 0.00008 0.34351 31 A15 0.01442 0.00504 0.00052 0.34431 32 A16 -0.08156 0.20519 0.00008 0.34440 33 A17 -0.00777 0.00569 0.00043 0.34443 34 A18 0.02704 -0.04295 0.00032 0.34487 35 A19 0.00042 0.03091 0.00020 0.34533 36 A20 0.00317 -0.08507 -0.00046 0.34539 37 A21 0.01318 0.00627 0.00017 0.34598 38 A22 -0.00194 0.00861 0.00020 0.34661 39 A23 0.00333 -0.01186 0.00165 0.39872 40 A24 -0.00147 -0.00402 0.01359 0.43363 41 A25 0.06992 -0.10258 -0.00217 0.51143 42 A26 0.03386 -0.12131 0.00952 0.55210 43 A27 -0.04207 0.05299 0.000001000.00000 44 A28 -0.00633 0.00348 0.000001000.00000 45 A29 -0.00913 0.10942 0.000001000.00000 46 A30 -0.01582 0.00099 0.000001000.00000 47 D1 0.10586 0.17165 0.000001000.00000 48 D2 0.10564 0.18159 0.000001000.00000 49 D3 0.07331 0.16826 0.000001000.00000 50 D4 0.07310 0.17820 0.000001000.00000 51 D5 -0.00057 -0.05877 0.000001000.00000 52 D6 -0.00078 -0.04883 0.000001000.00000 53 D7 0.01647 0.14208 0.000001000.00000 54 D8 0.07028 0.01979 0.000001000.00000 55 D9 0.10330 0.18047 0.000001000.00000 56 D10 -0.08253 0.12233 0.000001000.00000 57 D11 -0.02872 0.00005 0.000001000.00000 58 D12 0.00429 0.16072 0.000001000.00000 59 D13 -0.04429 0.03134 0.000001000.00000 60 D14 0.00952 -0.09095 0.000001000.00000 61 D15 0.04254 0.06973 0.000001000.00000 62 D16 0.03162 0.11353 0.000001000.00000 63 D17 0.00401 0.08921 0.000001000.00000 64 D18 -0.06397 -0.16642 0.000001000.00000 65 D19 0.03159 0.10281 0.000001000.00000 66 D20 0.00398 0.07848 0.000001000.00000 67 D21 -0.06400 -0.17714 0.000001000.00000 68 D22 -0.00090 0.25902 0.000001000.00000 69 D23 0.05200 0.18322 0.000001000.00000 70 D24 0.10168 0.14758 0.000001000.00000 71 D25 -0.10092 0.14169 0.000001000.00000 72 D26 -0.04802 0.06589 0.000001000.00000 73 D27 0.00166 0.03025 0.000001000.00000 74 D28 -0.05060 0.12403 0.000001000.00000 75 D29 0.00230 0.04823 0.000001000.00000 76 D30 0.05198 0.01259 0.000001000.00000 77 D31 -0.02083 0.06384 0.000001000.00000 78 D32 -0.01998 0.14491 0.000001000.00000 79 D33 0.07539 -0.11998 0.000001000.00000 80 D34 0.07624 -0.03891 0.000001000.00000 81 D35 0.00744 0.06744 0.000001000.00000 82 D36 0.00829 0.14851 0.000001000.00000 83 D37 -0.10331 0.25137 0.000001000.00000 84 D38 0.00099 0.00297 0.000001000.00000 85 D39 -0.06913 0.24110 0.000001000.00000 86 D40 -0.10390 0.16882 0.000001000.00000 87 D41 0.00039 -0.07957 0.000001000.00000 88 D42 -0.06973 0.15855 0.000001000.00000 RFO step: Lambda0=1.958359706D-03 Lambda=-2.70468006D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.472 Iteration 1 RMS(Cart)= 0.04254001 RMS(Int)= 0.00922093 Iteration 2 RMS(Cart)= 0.01433918 RMS(Int)= 0.00028209 Iteration 3 RMS(Cart)= 0.00003600 RMS(Int)= 0.00028093 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60217 -0.00732 0.00000 0.00233 0.00261 2.60478 R2 5.91966 0.00050 0.00000 0.01376 0.01379 5.93346 R3 2.02815 0.00006 0.00000 0.00020 0.00020 2.02834 R4 2.02323 0.00074 0.00000 0.00328 0.00328 2.02651 R5 2.63792 0.00633 0.00000 -0.00521 -0.00515 2.63277 R6 2.03520 -0.00027 0.00000 -0.00072 -0.00072 2.03448 R7 6.79347 -0.02730 0.00000 -0.28913 -0.28942 6.50405 R8 2.02815 0.00038 0.00000 0.00071 0.00071 2.02885 R9 2.02384 -0.00017 0.00000 -0.00027 -0.00027 2.02357 R10 2.62221 -0.00880 0.00000 -0.00414 -0.00410 2.61811 R11 2.02236 0.00038 0.00000 0.00117 0.00117 2.02353 R12 2.02890 -0.00031 0.00000 -0.00068 -0.00068 2.02822 R13 2.61225 0.01206 0.00000 0.00061 0.00088 2.61313 R14 2.03496 -0.00001 0.00000 -0.00028 -0.00028 2.03468 R15 2.02782 -0.00003 0.00000 0.00004 0.00004 2.02785 R16 2.02794 0.00043 0.00000 0.00039 0.00039 2.02833 A1 1.06034 -0.00773 0.00000 -0.02433 -0.02426 1.03608 A2 2.13610 0.00503 0.00000 0.00352 0.00325 2.13935 A3 2.09621 -0.00344 0.00000 -0.01066 -0.01037 2.08585 A4 2.48609 0.00063 0.00000 -0.00296 -0.00324 2.48285 A5 1.52124 0.00282 0.00000 0.03216 0.03210 1.55334 A6 1.98565 -0.00075 0.00000 -0.00026 -0.00048 1.98518 A7 2.18495 -0.00613 0.00000 -0.02068 -0.02078 2.16418 A8 2.04421 0.00411 0.00000 0.01331 0.01295 2.05715 A9 2.04710 0.00177 0.00000 0.00305 0.00279 2.04990 A10 0.93646 0.00639 0.00000 0.00406 0.00394 0.94040 A11 2.04785 -0.00349 0.00000 0.00579 0.00609 2.05394 A12 2.11955 0.00128 0.00000 -0.00551 -0.00570 2.11384 A13 2.39798 -0.00428 0.00000 -0.00928 -0.00916 2.38883 A14 1.69186 0.00132 0.00000 0.00493 0.00487 1.69673 A15 2.03771 0.00097 0.00000 -0.00088 -0.00095 2.03676 A16 0.91067 -0.00369 0.00000 0.02957 0.02951 0.94019 A17 1.62839 -0.00041 0.00000 -0.00176 -0.00083 1.62756 A18 2.40856 0.00080 0.00000 -0.00428 -0.00519 2.40336 A19 2.12922 -0.00470 0.00000 -0.01820 -0.01877 2.11046 A20 2.06840 0.00588 0.00000 0.01360 0.01391 2.08231 A21 2.04878 -0.00075 0.00000 -0.00449 -0.00474 2.04404 A22 2.18790 -0.00504 0.00000 -0.02651 -0.02674 2.16117 A23 2.03274 0.00311 0.00000 0.01356 0.01296 2.04570 A24 2.05767 0.00165 0.00000 0.00802 0.00754 2.06522 A25 1.00696 0.00232 0.00000 -0.02142 -0.02059 0.98637 A26 1.63780 0.00332 0.00000 0.00933 0.00896 1.64676 A27 2.48170 -0.00493 0.00000 -0.00957 -0.00957 2.47213 A28 2.07604 0.00152 0.00000 0.00146 0.00142 2.07746 A29 2.10070 -0.00321 0.00000 0.00316 0.00254 2.10324 A30 1.98916 0.00120 0.00000 0.00458 0.00480 1.99396 D1 0.86519 -0.00099 0.00000 -0.01324 -0.01312 0.85207 D2 -2.14639 0.00119 0.00000 0.02674 0.02696 -2.11943 D3 -3.04233 -0.00355 0.00000 -0.02539 -0.02535 -3.06769 D4 0.22927 -0.00137 0.00000 0.01459 0.01473 0.24400 D5 -0.30467 -0.00128 0.00000 -0.04746 -0.04735 -0.35202 D6 2.96693 0.00091 0.00000 -0.00748 -0.00727 2.95967 D7 3.05280 0.00188 0.00000 0.02402 0.02379 3.07659 D8 0.92162 0.00309 0.00000 0.02200 0.02184 0.94346 D9 -1.49828 0.00137 0.00000 0.00770 0.00791 -1.49037 D10 1.19931 0.00290 0.00000 0.04658 0.04639 1.24570 D11 -0.93187 0.00412 0.00000 0.04456 0.04444 -0.88743 D12 2.93142 0.00240 0.00000 0.03027 0.03051 2.96193 D13 -1.01191 -0.00073 0.00000 -0.00122 -0.00157 -1.01348 D14 3.14009 0.00048 0.00000 -0.00324 -0.00352 3.13657 D15 0.72019 -0.00123 0.00000 -0.01753 -0.01745 0.70274 D16 -0.88750 -0.00239 0.00000 0.01731 0.01749 -0.87001 D17 3.11949 0.00076 0.00000 0.03168 0.03177 -3.13193 D18 0.40563 0.00380 0.00000 0.03333 0.03334 0.43897 D19 2.12388 -0.00442 0.00000 -0.02204 -0.02174 2.10214 D20 -0.15231 -0.00127 0.00000 -0.00767 -0.00747 -0.15978 D21 -2.86617 0.00177 0.00000 -0.00602 -0.00590 -2.87206 D22 2.96698 0.00335 0.00000 0.04864 0.04840 3.01539 D23 -1.06755 -0.00071 0.00000 0.00889 0.00874 -1.05880 D24 1.35528 -0.00186 0.00000 -0.00906 -0.00903 1.34625 D25 -1.70328 0.00737 0.00000 0.06877 0.06856 -1.63473 D26 0.54537 0.00332 0.00000 0.02903 0.02890 0.57427 D27 2.96820 0.00217 0.00000 0.01108 0.01112 2.97932 D28 0.79834 0.00503 0.00000 0.06117 0.06098 0.85932 D29 3.04699 0.00098 0.00000 0.02142 0.02132 3.06832 D30 -0.81336 -0.00018 0.00000 0.00347 0.00354 -0.80982 D31 0.85871 -0.00093 0.00000 -0.01159 -0.01157 0.84714 D32 -2.17431 0.00193 0.00000 0.04246 0.04243 -2.13188 D33 -0.30157 -0.00176 0.00000 -0.05922 -0.05875 -0.36032 D34 2.94859 0.00111 0.00000 -0.00517 -0.00475 2.94385 D35 3.13570 -0.00338 0.00000 -0.02306 -0.02273 3.11296 D36 0.10268 -0.00052 0.00000 0.03100 0.03127 0.13394 D37 -1.04410 0.00004 0.00000 0.07313 0.07329 -0.97081 D38 0.26449 0.00518 0.00000 0.06908 0.06930 0.33379 D39 2.87464 0.00452 0.00000 0.08969 0.08944 2.96408 D40 1.98752 -0.00279 0.00000 0.01864 0.01900 2.00652 D41 -2.98708 0.00235 0.00000 0.01460 0.01501 -2.97207 D42 -0.37693 0.00168 0.00000 0.03520 0.03515 -0.34178 Item Value Threshold Converged? Maximum Force 0.027299 0.000450 NO RMS Force 0.004491 0.000300 NO Maximum Displacement 0.196059 0.001800 NO RMS Displacement 0.055291 0.001200 NO Predicted change in Energy=-1.087433D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.092472 -1.175318 -0.186710 2 6 0 -0.211091 -2.190761 0.116599 3 6 0 1.090152 -1.983595 0.569211 4 6 0 -0.360800 -0.506781 -2.180281 5 6 0 0.880582 -0.199166 -1.647552 6 6 0 1.834677 -1.145779 -1.322309 7 1 0 -2.111103 -1.359729 -0.470381 8 1 0 -0.488669 -3.195360 -0.153216 9 1 0 1.045399 0.819218 -1.339288 10 1 0 1.764402 -2.125649 -1.754104 11 1 0 2.833549 -0.847231 -1.066979 12 1 0 -0.926722 -0.194636 0.214286 13 1 0 1.693370 -2.849526 0.766589 14 1 0 1.361836 -1.081724 1.078613 15 1 0 -0.532993 -1.443953 -2.668832 16 1 0 -1.057017 0.284916 -2.381400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378388 0.000000 3 C 2.447157 1.393201 0.000000 4 C 2.226345 2.851993 3.441795 0.000000 5 C 2.641946 2.875835 2.853444 1.385445 0.000000 6 C 3.139851 2.710648 2.198658 2.442244 1.382807 7 H 1.073352 2.155274 3.423156 2.591301 3.418014 8 H 2.108618 1.076601 2.117299 3.369541 3.617329 9 H 3.142786 3.571883 3.391184 2.107828 1.076706 10 H 3.394346 2.721460 2.423341 2.705337 2.122223 11 H 4.036850 3.532105 2.647239 3.399885 2.138021 12 H 1.072384 2.122777 2.719214 2.480253 2.594766 13 H 3.387133 2.117411 1.073623 4.288604 3.676018 14 H 2.762867 2.151635 1.070829 3.730742 2.905596 15 H 2.558537 2.901719 3.662068 1.070805 2.142593 16 H 2.636324 3.617259 4.296810 1.073289 2.127712 6 7 8 9 10 6 C 0.000000 7 H 4.042368 0.000000 8 H 3.311419 2.470309 0.000000 9 H 2.117655 3.932724 4.458359 0.000000 10 H 1.073094 4.153808 2.963689 3.059621 0.000000 11 H 1.073345 5.006813 4.169629 2.459407 1.802656 12 H 3.300170 1.796933 3.054717 2.707537 3.852989 13 H 2.699299 4.268912 2.393103 4.279517 2.623535 14 H 2.447879 3.812870 3.067447 3.091919 3.045673 15 H 2.740054 2.707529 3.065570 3.062834 2.565047 16 H 3.395652 2.732755 4.171348 2.406580 3.763606 11 12 13 14 15 11 H 0.000000 12 H 4.025812 0.000000 13 H 2.944685 3.770724 0.000000 14 H 2.612373 2.602207 1.825486 0.000000 15 H 3.775662 3.166731 4.328332 4.214847 0.000000 16 H 4.259808 2.642827 5.224863 4.437369 1.829264 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 -0.419592 -1.476833 -0.302932 2 6 0 -1.290464 -0.590653 0.293911 3 6 0 -1.566601 0.682420 -0.200095 4 6 0 1.560589 -0.662597 0.307411 5 6 0 1.281316 0.544728 -0.312132 6 6 0 0.431719 1.501035 0.213050 7 1 0 -0.273434 -2.476403 0.059811 8 1 0 -1.662671 -0.834054 1.274364 9 1 0 1.633852 0.673366 -1.321323 10 1 0 0.198822 1.472045 1.260165 11 1 0 0.376675 2.479916 -0.223795 12 1 0 -0.164036 -1.351014 -1.336793 13 1 0 -2.255961 1.292929 0.351927 14 1 0 -1.447889 0.910349 -1.239629 15 1 0 1.401449 -0.791468 1.358453 16 1 0 2.211385 -1.364268 -0.178462 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6034381 3.6361905 2.3284708 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6629843218 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.002302 0.004024 0.003808 Ang= 0.69 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724350. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.606974164 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002065479 0.004969281 -0.004568399 2 6 -0.007660152 -0.002677545 0.011763905 3 6 -0.009696974 0.012409662 -0.022460086 4 6 0.010821009 -0.003396873 0.027343890 5 6 0.003128999 0.004831665 -0.017864985 6 6 -0.002290370 -0.013637987 0.004510529 7 1 0.000628201 -0.004913769 0.000160793 8 1 0.000973630 0.000474030 -0.001810636 9 1 0.000496595 -0.000580623 0.000642657 10 1 0.002633226 0.002416729 -0.005864416 11 1 -0.001135708 0.001174524 0.004753316 12 1 -0.001176519 -0.000998271 0.003022807 13 1 0.004646516 0.002605198 -0.001601392 14 1 -0.002059519 -0.001499737 0.004336866 15 1 -0.000099946 0.000232191 -0.001100951 16 1 -0.001274468 -0.001408476 -0.001263899 ------------------------------------------------------------------- Cartesian Forces: Max 0.027343890 RMS 0.007392897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017882618 RMS 0.002978589 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06800 0.00958 0.01372 0.02176 0.02328 Eigenvalues --- 0.02346 0.02422 0.02511 0.02718 0.03119 Eigenvalues --- 0.03525 0.03697 0.03840 0.04824 0.06163 Eigenvalues --- 0.06966 0.07962 0.09286 0.09833 0.11824 Eigenvalues --- 0.12406 0.12779 0.13349 0.14296 0.15823 Eigenvalues --- 0.15858 0.18720 0.21983 0.34342 0.34354 Eigenvalues --- 0.34432 0.34440 0.34445 0.34487 0.34533 Eigenvalues --- 0.34540 0.34598 0.34662 0.39925 0.43434 Eigenvalues --- 0.50979 0.552701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D37 D22 D39 A16 A10 1 0.25577 0.25399 0.24831 0.21307 -0.19425 D2 D4 D9 D23 D1 1 0.18870 0.18179 0.18165 0.17995 0.17346 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02362 0.11126 -0.00404 -0.06800 2 R2 -0.60867 0.03807 -0.00196 0.00958 3 R3 0.00172 0.00017 -0.02008 0.01372 4 R4 0.00121 0.00045 -0.00314 0.02176 5 R5 -0.02597 -0.08405 -0.00232 0.02328 6 R6 -0.00012 -0.00037 -0.00005 0.02346 7 R7 0.67234 0.09362 -0.00164 0.02422 8 R8 -0.00176 -0.00212 -0.00097 0.02511 9 R9 -0.00181 -0.00170 -0.00535 0.02718 10 R10 -0.02878 0.07364 0.00131 0.03119 11 R11 -0.00181 -0.00280 -0.00380 0.03525 12 R12 -0.00176 0.00106 0.00147 0.03697 13 R13 0.02371 -0.12384 0.00504 0.03840 14 R14 -0.00012 -0.00034 -0.00557 0.04824 15 R15 0.00122 -0.00343 0.00549 0.06163 16 R16 0.00172 -0.00278 -0.00454 0.06966 17 A1 0.07117 0.14116 -0.00222 0.07962 18 A2 0.00270 -0.09940 -0.00102 0.09286 19 A3 -0.00690 0.01298 -0.00029 0.09833 20 A4 -0.04674 -0.05820 -0.00312 0.11824 21 A5 0.02836 0.09157 -0.00039 0.12406 22 A6 -0.01961 0.00303 0.00069 0.12779 23 A7 -0.00314 0.06314 0.00263 0.13349 24 A8 0.00023 -0.03914 0.00027 0.14296 25 A9 0.00257 -0.02572 0.00072 0.15823 26 A10 -0.08190 -0.19425 0.00006 0.15858 27 A11 0.00210 0.08429 0.00945 0.18720 28 A12 0.00781 0.00672 -0.00392 0.21983 29 A13 0.02869 0.06692 0.00016 0.34342 30 A14 -0.01515 -0.07089 0.00040 0.34354 31 A15 0.01522 0.00350 0.00037 0.34432 32 A16 -0.08235 0.21307 0.00006 0.34440 33 A17 -0.01222 0.00813 -0.00008 0.34445 34 A18 0.03031 -0.04241 0.00012 0.34487 35 A19 0.00184 0.02515 0.00007 0.34533 36 A20 0.00221 -0.08387 -0.00015 0.34540 37 A21 0.01524 0.00200 -0.00002 0.34598 38 A22 -0.00214 0.00536 -0.00016 0.34662 39 A23 0.00230 -0.01041 -0.00038 0.39925 40 A24 -0.00049 -0.00688 0.00592 0.43434 41 A25 0.06442 -0.09848 -0.00212 0.50979 42 A26 0.03544 -0.11746 0.00401 0.55270 43 A27 -0.04134 0.05100 0.000001000.00000 44 A28 -0.00800 0.00103 0.000001000.00000 45 A29 -0.00503 0.10638 0.000001000.00000 46 A30 -0.01618 -0.00014 0.000001000.00000 47 D1 0.10255 0.17346 0.000001000.00000 48 D2 0.10470 0.18870 0.000001000.00000 49 D3 0.06782 0.16655 0.000001000.00000 50 D4 0.06997 0.18179 0.000001000.00000 51 D5 -0.00323 -0.06417 0.000001000.00000 52 D6 -0.00108 -0.04893 0.000001000.00000 53 D7 0.01543 0.14357 0.000001000.00000 54 D8 0.07245 0.02387 0.000001000.00000 55 D9 0.10299 0.18165 0.000001000.00000 56 D10 -0.08553 0.12603 0.000001000.00000 57 D11 -0.02851 0.00633 0.000001000.00000 58 D12 0.00203 0.16411 0.000001000.00000 59 D13 -0.04595 0.02882 0.000001000.00000 60 D14 0.01107 -0.09088 0.000001000.00000 61 D15 0.04160 0.06690 0.000001000.00000 62 D16 0.03401 0.11749 0.000001000.00000 63 D17 0.00582 0.09272 0.000001000.00000 64 D18 -0.06284 -0.15332 0.000001000.00000 65 D19 0.03166 0.10105 0.000001000.00000 66 D20 0.00347 0.07629 0.000001000.00000 67 D21 -0.06520 -0.16975 0.000001000.00000 68 D22 -0.00136 0.25399 0.000001000.00000 69 D23 0.05045 0.17995 0.000001000.00000 70 D24 0.09905 0.14272 0.000001000.00000 71 D25 -0.10093 0.14602 0.000001000.00000 72 D26 -0.04912 0.07198 0.000001000.00000 73 D27 -0.00053 0.03475 0.000001000.00000 74 D28 -0.05053 0.12484 0.000001000.00000 75 D29 0.00128 0.05080 0.000001000.00000 76 D30 0.04988 0.01356 0.000001000.00000 77 D31 -0.02049 0.05565 0.000001000.00000 78 D32 -0.01807 0.14308 0.000001000.00000 79 D33 0.07585 -0.12719 0.000001000.00000 80 D34 0.07826 -0.03976 0.000001000.00000 81 D35 0.00610 0.06938 0.000001000.00000 82 D36 0.00852 0.15681 0.000001000.00000 83 D37 -0.10257 0.25577 0.000001000.00000 84 D38 0.00303 0.01402 0.000001000.00000 85 D39 -0.06554 0.24831 0.000001000.00000 86 D40 -0.10477 0.16714 0.000001000.00000 87 D41 0.00083 -0.07461 0.000001000.00000 88 D42 -0.06774 0.15969 0.000001000.00000 RFO step: Lambda0=2.386792715D-04 Lambda=-1.70647299D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.600 Iteration 1 RMS(Cart)= 0.03633885 RMS(Int)= 0.00806259 Iteration 2 RMS(Cart)= 0.01224788 RMS(Int)= 0.00041722 Iteration 3 RMS(Cart)= 0.00002374 RMS(Int)= 0.00041680 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00041680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60478 -0.00383 0.00000 -0.00179 -0.00138 2.60340 R2 5.93346 0.00222 0.00000 0.05589 0.05562 5.98907 R3 2.02834 0.00021 0.00000 0.00099 0.00099 2.02933 R4 2.02651 0.00004 0.00000 0.00132 0.00132 2.02783 R5 2.63277 0.00148 0.00000 -0.00504 -0.00470 2.62806 R6 2.03448 -0.00024 0.00000 -0.00093 -0.00093 2.03355 R7 6.50405 -0.01788 0.00000 -0.27790 -0.27826 6.22579 R8 2.02885 0.00022 0.00000 0.00087 0.00087 2.02973 R9 2.02357 0.00028 0.00000 0.00157 0.00157 2.02514 R10 2.61811 -0.00479 0.00000 -0.00544 -0.00512 2.61299 R11 2.02353 0.00032 0.00000 0.00165 0.00165 2.02518 R12 2.02822 0.00002 0.00000 0.00036 0.00036 2.02858 R13 2.61313 0.00469 0.00000 0.00228 0.00271 2.61583 R14 2.03468 -0.00029 0.00000 -0.00142 -0.00142 2.03326 R15 2.02785 -0.00002 0.00000 0.00036 0.00036 2.02822 R16 2.02833 0.00040 0.00000 0.00120 0.00120 2.02952 A1 1.03608 -0.00330 0.00000 -0.01752 -0.01718 1.01889 A2 2.13935 0.00173 0.00000 -0.00536 -0.00565 2.13370 A3 2.08585 -0.00158 0.00000 -0.01276 -0.01273 2.07311 A4 2.48285 0.00025 0.00000 0.00280 0.00236 2.48521 A5 1.55334 0.00205 0.00000 0.03512 0.03482 1.58816 A6 1.98518 -0.00029 0.00000 0.00167 0.00097 1.98614 A7 2.16418 -0.00477 0.00000 -0.02795 -0.02783 2.13635 A8 2.05715 0.00249 0.00000 0.01015 0.00914 2.06629 A9 2.04990 0.00191 0.00000 0.00866 0.00771 2.05761 A10 0.94040 0.00539 0.00000 0.03644 0.03694 0.97734 A11 2.05394 -0.00249 0.00000 -0.00041 -0.00042 2.05351 A12 2.11384 0.00095 0.00000 -0.00935 -0.01053 2.10331 A13 2.38883 -0.00238 0.00000 -0.00701 -0.00744 2.38138 A14 1.69673 0.00092 0.00000 0.01534 0.01588 1.71261 A15 2.03676 0.00013 0.00000 -0.01074 -0.01100 2.02576 A16 0.94019 -0.00034 0.00000 0.03329 0.03364 0.97383 A17 1.62756 -0.00010 0.00000 0.00536 0.00632 1.63388 A18 2.40336 0.00092 0.00000 0.01096 0.00998 2.41334 A19 2.11046 -0.00242 0.00000 -0.01876 -0.01983 2.09063 A20 2.08231 0.00303 0.00000 0.01291 0.01222 2.09453 A21 2.04404 -0.00103 0.00000 -0.01343 -0.01375 2.03029 A22 2.16117 -0.00428 0.00000 -0.02882 -0.02925 2.13192 A23 2.04570 0.00253 0.00000 0.01334 0.01235 2.05805 A24 2.06522 0.00131 0.00000 0.00560 0.00475 2.06997 A25 0.98637 0.00303 0.00000 0.00453 0.00539 0.99176 A26 1.64676 0.00198 0.00000 0.02655 0.02644 1.67320 A27 2.47213 -0.00328 0.00000 -0.01448 -0.01472 2.45741 A28 2.07746 0.00119 0.00000 -0.00352 -0.00389 2.07356 A29 2.10324 -0.00312 0.00000 -0.01444 -0.01501 2.08822 A30 1.99396 0.00099 0.00000 0.00283 0.00288 1.99684 D1 0.85207 -0.00133 0.00000 -0.04604 -0.04604 0.80602 D2 -2.11943 0.00103 0.00000 0.01733 0.01729 -2.10213 D3 -3.06769 -0.00239 0.00000 -0.04704 -0.04700 -3.11468 D4 0.24400 -0.00003 0.00000 0.01633 0.01634 0.26035 D5 -0.35202 -0.00286 0.00000 -0.09253 -0.09233 -0.44436 D6 2.95967 -0.00050 0.00000 -0.02916 -0.02899 2.93067 D7 3.07659 0.00111 0.00000 0.00816 0.00792 3.08451 D8 0.94346 0.00207 0.00000 0.03349 0.03328 0.97673 D9 -1.49037 0.00103 0.00000 -0.00380 -0.00367 -1.49404 D10 1.24570 0.00220 0.00000 0.03844 0.03836 1.28407 D11 -0.88743 0.00317 0.00000 0.06378 0.06372 -0.82371 D12 2.96193 0.00212 0.00000 0.02648 0.02677 2.98870 D13 -1.01348 -0.00090 0.00000 -0.02595 -0.02628 -1.03976 D14 3.13657 0.00006 0.00000 -0.00061 -0.00092 3.13565 D15 0.70274 -0.00098 0.00000 -0.03791 -0.03787 0.66487 D16 -0.87001 -0.00096 0.00000 0.02263 0.02297 -0.84704 D17 -3.13193 0.00030 0.00000 0.02830 0.02814 -3.10379 D18 0.43897 0.00395 0.00000 0.08389 0.08380 0.52277 D19 2.10214 -0.00325 0.00000 -0.04034 -0.03992 2.06222 D20 -0.15978 -0.00200 0.00000 -0.03467 -0.03475 -0.19453 D21 -2.87206 0.00166 0.00000 0.02091 0.02091 -2.85116 D22 3.01539 0.00246 0.00000 0.02621 0.02654 3.04192 D23 -1.05880 -0.00049 0.00000 -0.01897 -0.01863 -1.07743 D24 1.34625 -0.00150 0.00000 -0.02213 -0.02203 1.32422 D25 -1.63473 0.00556 0.00000 0.06752 0.06758 -1.56715 D26 0.57427 0.00261 0.00000 0.02235 0.02241 0.59668 D27 2.97932 0.00160 0.00000 0.01919 0.01901 2.99833 D28 0.85932 0.00376 0.00000 0.06242 0.06224 0.92156 D29 3.06832 0.00081 0.00000 0.01725 0.01707 3.08539 D30 -0.80982 -0.00020 0.00000 0.01409 0.01367 -0.79615 D31 0.84714 -0.00112 0.00000 -0.03264 -0.03260 0.81454 D32 -2.13188 0.00185 0.00000 0.03836 0.03822 -2.09367 D33 -0.36032 -0.00309 0.00000 -0.09041 -0.09000 -0.45032 D34 2.94385 -0.00012 0.00000 -0.01942 -0.01919 2.92466 D35 3.11296 -0.00148 0.00000 -0.02117 -0.02062 3.09234 D36 0.13394 0.00149 0.00000 0.04983 0.05019 0.18414 D37 -0.97081 0.00144 0.00000 0.07273 0.07244 -0.89836 D38 0.33379 0.00554 0.00000 0.11672 0.11669 0.45048 D39 2.96408 0.00379 0.00000 0.08445 0.08401 3.04809 D40 2.00652 -0.00147 0.00000 0.00161 0.00179 2.00831 D41 -2.97207 0.00264 0.00000 0.04560 0.04603 -2.92603 D42 -0.34178 0.00089 0.00000 0.01333 0.01336 -0.32842 Item Value Threshold Converged? Maximum Force 0.017883 0.000450 NO RMS Force 0.002979 0.000300 NO Maximum Displacement 0.151944 0.001800 NO RMS Displacement 0.045473 0.001200 NO Predicted change in Energy=-8.568066D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.117665 -1.166775 -0.193840 2 6 0 -0.234697 -2.180877 0.106006 3 6 0 1.074538 -1.935239 0.505562 4 6 0 -0.346359 -0.531347 -2.114393 5 6 0 0.913924 -0.207277 -1.646819 6 6 0 1.847117 -1.173911 -1.313822 7 1 0 -2.135164 -1.358425 -0.478751 8 1 0 -0.494233 -3.185884 -0.177915 9 1 0 1.090465 0.807675 -1.336369 10 1 0 1.784549 -2.136806 -1.783785 11 1 0 2.842017 -0.878863 -1.037145 12 1 0 -0.967054 -0.202122 0.251433 13 1 0 1.708169 -2.783500 0.686184 14 1 0 1.321021 -1.040668 1.041700 15 1 0 -0.504615 -1.465963 -2.614331 16 1 0 -1.058913 0.244907 -2.319469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377659 0.000000 3 C 2.425995 1.390711 0.000000 4 C 2.164996 2.768319 3.294544 0.000000 5 C 2.675657 2.878684 2.764849 1.382736 0.000000 6 C 3.169282 2.713640 2.118173 2.421805 1.384239 7 H 1.073875 2.151777 3.406430 2.561094 3.462146 8 H 2.113225 1.076108 2.119503 3.289131 3.607310 9 H 3.174849 3.573226 3.304019 2.112525 1.075952 10 H 3.448439 2.765973 2.405380 2.688414 2.121280 11 H 4.058712 3.531034 2.572908 3.383337 2.130792 12 H 1.073083 2.114939 2.690051 2.467951 2.672352 13 H 3.372474 2.115299 1.074085 4.139626 3.565200 14 H 2.736723 2.143796 1.071660 3.605619 2.844012 15 H 2.514781 2.825631 3.528126 1.071677 2.128995 16 H 2.552371 3.527987 4.157577 1.073480 2.132842 6 7 8 9 10 6 C 0.000000 7 H 4.073076 0.000000 8 H 3.289413 2.474422 0.000000 9 H 2.121253 3.978967 4.449921 0.000000 10 H 1.073287 4.203943 2.978629 3.058087 0.000000 11 H 1.073978 5.031313 4.146225 2.449873 1.805029 12 H 3.363623 1.798523 3.051349 2.788224 3.931467 13 H 2.571013 4.261352 2.399824 4.167591 2.554367 14 H 2.417233 3.789189 3.063423 3.020719 3.065900 15 H 2.703194 2.689043 2.982341 3.057269 2.525888 16 H 3.386648 2.667813 4.083558 2.429613 3.747638 11 12 13 14 15 11 H 0.000000 12 H 4.077675 0.000000 13 H 2.807688 3.742905 0.000000 14 H 2.580931 2.561830 1.820367 0.000000 15 H 3.745951 3.166030 4.186373 4.108575 0.000000 16 H 4.257284 2.611093 5.085464 4.314423 1.822434 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 -0.671083 -1.406461 -0.292579 2 6 0 -1.367045 -0.371024 0.291758 3 6 0 -1.341832 0.923686 -0.215360 4 6 0 1.349271 -0.904976 0.302308 5 6 0 1.358546 0.336978 -0.305493 6 6 0 0.671550 1.418550 0.218297 7 1 0 -0.711535 -2.410255 0.086854 8 1 0 -1.767109 -0.516884 1.280030 9 1 0 1.730560 0.402002 -1.312991 10 1 0 0.474558 1.444522 1.273031 11 1 0 0.775472 2.385321 -0.237755 12 1 0 -0.439902 -1.348032 -1.338833 13 1 0 -1.884079 1.679904 0.321075 14 1 0 -1.209342 1.094402 -1.265007 15 1 0 1.178043 -0.979952 1.357556 16 1 0 1.856898 -1.731541 -0.157546 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5707630 3.8107753 2.3900484 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3880159060 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996070 0.003487 0.003281 0.088436 Ang= 10.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724535. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.614960007 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002348173 0.002981600 -0.001286759 2 6 -0.007533196 -0.002024633 0.006648104 3 6 -0.000147822 0.007399908 -0.016451275 4 6 0.007250989 0.000054076 0.016172130 5 6 -0.002712362 0.004579742 -0.012657925 6 6 -0.002353315 -0.011005120 0.006747308 7 1 0.000732970 -0.004029362 -0.000473315 8 1 0.000640205 0.000455078 -0.001710790 9 1 0.000334727 -0.000334569 0.000765227 10 1 0.002292669 0.001446563 -0.003926155 11 1 -0.000323297 -0.000214134 0.003330684 12 1 -0.000843475 0.000153399 0.000423021 13 1 0.003242029 0.002063700 0.000997841 14 1 -0.001360958 -0.001301680 0.003605020 15 1 -0.001509370 0.000024757 -0.000190586 16 1 -0.000057967 -0.000249324 -0.001992530 ------------------------------------------------------------------- Cartesian Forces: Max 0.016451275 RMS 0.005033863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009472103 RMS 0.002197173 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06614 0.00944 0.01393 0.02229 0.02343 Eigenvalues --- 0.02368 0.02455 0.02569 0.02838 0.03177 Eigenvalues --- 0.03520 0.03921 0.04168 0.04968 0.06344 Eigenvalues --- 0.06910 0.08120 0.09174 0.09593 0.11575 Eigenvalues --- 0.12190 0.12782 0.13189 0.14741 0.15618 Eigenvalues --- 0.15653 0.18777 0.22061 0.34342 0.34354 Eigenvalues --- 0.34432 0.34440 0.34445 0.34488 0.34533 Eigenvalues --- 0.34540 0.34598 0.34662 0.40166 0.43530 Eigenvalues --- 0.50928 0.553671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D22 D37 D39 A16 A10 1 0.24187 0.23621 0.22832 0.20596 -0.20549 D1 D2 D9 D23 D3 1 0.19281 0.19037 0.18666 0.18572 0.18048 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02205 0.11100 -0.00723 -0.06614 2 R2 -0.61978 0.02126 -0.00112 0.00944 3 R3 0.00130 -0.00001 -0.01233 0.01393 4 R4 0.00078 0.00014 0.00237 0.02229 5 R5 -0.02498 -0.08250 -0.00065 0.02343 6 R6 -0.00047 -0.00020 -0.00034 0.02368 7 R7 0.66411 0.16396 -0.00062 0.02455 8 R8 -0.00217 -0.00223 0.00041 0.02569 9 R9 -0.00231 -0.00196 -0.00420 0.02838 10 R10 -0.02747 0.07419 0.00053 0.03177 11 R11 -0.00231 -0.00313 0.00167 0.03520 12 R12 -0.00219 0.00103 -0.00206 0.03921 13 R13 0.02183 -0.12385 0.00193 0.04168 14 R14 -0.00048 -0.00003 -0.00307 0.04968 15 R15 0.00078 -0.00350 -0.00258 0.06344 16 R16 0.00130 -0.00292 -0.00231 0.06910 17 A1 0.06832 0.14220 -0.00143 0.08120 18 A2 0.00476 -0.09820 -0.00057 0.09174 19 A3 -0.01147 0.01133 0.00105 0.09593 20 A4 -0.04534 -0.06192 -0.00206 0.11575 21 A5 0.03100 0.08727 0.00053 0.12190 22 A6 -0.01953 -0.00012 -0.00003 0.12782 23 A7 -0.00286 0.06761 0.00168 0.13189 24 A8 0.00087 -0.04053 0.00016 0.14741 25 A9 0.00084 -0.02579 -0.00059 0.15618 26 A10 -0.08460 -0.20549 0.00014 0.15653 27 A11 0.00241 0.08470 0.00700 0.18777 28 A12 0.00998 0.01894 0.00133 0.22061 29 A13 0.03131 0.07151 0.00010 0.34342 30 A14 -0.01803 -0.08188 0.00043 0.34354 31 A15 0.01661 0.01016 0.00049 0.34432 32 A16 -0.08454 0.20596 0.00000 0.34440 33 A17 -0.01663 0.00820 -0.00011 0.34445 34 A18 0.03364 -0.04494 0.00042 0.34488 35 A19 0.00367 0.02277 0.00033 0.34533 36 A20 0.00373 -0.08656 0.00000 0.34540 37 A21 0.01669 0.00142 0.00007 0.34598 38 A22 -0.00243 0.00925 0.00000 0.34662 39 A23 0.00075 -0.01169 0.00279 0.40166 40 A24 0.00046 -0.01134 0.00724 0.43530 41 A25 0.06018 -0.09994 0.00032 0.50928 42 A26 0.03894 -0.12632 0.00627 0.55367 43 A27 -0.04101 0.05339 0.000001000.00000 44 A28 -0.01250 0.00791 0.000001000.00000 45 A29 -0.00146 0.11230 0.000001000.00000 46 A30 -0.01714 0.00183 0.000001000.00000 47 D1 0.09851 0.19281 0.000001000.00000 48 D2 0.10420 0.19037 0.000001000.00000 49 D3 0.06145 0.18048 0.000001000.00000 50 D4 0.06714 0.17804 0.000001000.00000 51 D5 -0.00828 -0.03231 0.000001000.00000 52 D6 -0.00259 -0.03475 0.000001000.00000 53 D7 0.01680 0.14175 0.000001000.00000 54 D8 0.07558 0.01673 0.000001000.00000 55 D9 0.10382 0.18666 0.000001000.00000 56 D10 -0.08732 0.11642 0.000001000.00000 57 D11 -0.02853 -0.00860 0.000001000.00000 58 D12 -0.00030 0.16133 0.000001000.00000 59 D13 -0.04660 0.03677 0.000001000.00000 60 D14 0.01219 -0.08825 0.000001000.00000 61 D15 0.04042 0.08168 0.000001000.00000 62 D16 0.03500 0.11035 0.000001000.00000 63 D17 0.00868 0.08683 0.000001000.00000 64 D18 -0.06109 -0.17261 0.000001000.00000 65 D19 0.02935 0.11083 0.000001000.00000 66 D20 0.00302 0.08731 0.000001000.00000 67 D21 -0.06675 -0.17213 0.000001000.00000 68 D22 -0.00313 0.24187 0.000001000.00000 69 D23 0.04673 0.18572 0.000001000.00000 70 D24 0.09580 0.14335 0.000001000.00000 71 D25 -0.10074 0.13032 0.000001000.00000 72 D26 -0.05087 0.07416 0.000001000.00000 73 D27 -0.00181 0.03179 0.000001000.00000 74 D28 -0.04890 0.11045 0.000001000.00000 75 D29 0.00096 0.05429 0.000001000.00000 76 D30 0.05003 0.01192 0.000001000.00000 77 D31 -0.02075 0.05914 0.000001000.00000 78 D32 -0.01483 0.12890 0.000001000.00000 79 D33 0.07567 -0.10030 0.000001000.00000 80 D34 0.08159 -0.03054 0.000001000.00000 81 D35 0.00375 0.07573 0.000001000.00000 82 D36 0.00967 0.14549 0.000001000.00000 83 D37 -0.09883 0.23621 0.000001000.00000 84 D38 0.00805 -0.01679 0.000001000.00000 85 D39 -0.05960 0.22832 0.000001000.00000 86 D40 -0.10476 0.16597 0.000001000.00000 87 D41 0.00213 -0.08703 0.000001000.00000 88 D42 -0.06552 0.15808 0.000001000.00000 RFO step: Lambda0=7.815113136D-04 Lambda=-8.62017218D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.846 Iteration 1 RMS(Cart)= 0.04878476 RMS(Int)= 0.00794279 Iteration 2 RMS(Cart)= 0.01195220 RMS(Int)= 0.00062728 Iteration 3 RMS(Cart)= 0.00002601 RMS(Int)= 0.00062700 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60340 -0.00219 0.00000 0.01454 0.01428 2.61768 R2 5.98907 -0.00184 0.00000 -0.06284 -0.06247 5.92660 R3 2.02933 0.00015 0.00000 0.00123 0.00123 2.03056 R4 2.02783 0.00020 0.00000 0.00272 0.00272 2.03056 R5 2.62806 0.00531 0.00000 -0.00157 -0.00151 2.62655 R6 2.03355 -0.00013 0.00000 -0.00033 -0.00033 2.03322 R7 6.22579 -0.00947 0.00000 -0.27322 -0.27343 5.95236 R8 2.02973 0.00045 0.00000 0.00217 0.00217 2.03190 R9 2.02514 0.00040 0.00000 0.00307 0.00307 2.02821 R10 2.61299 -0.00423 0.00000 0.00008 0.00016 2.61315 R11 2.02518 0.00029 0.00000 0.00234 0.00234 2.02752 R12 2.02858 0.00024 0.00000 0.00138 0.00138 2.02997 R13 2.61583 0.00775 0.00000 0.00747 0.00724 2.62308 R14 2.03326 -0.00004 0.00000 -0.00031 -0.00031 2.03294 R15 2.02822 0.00029 0.00000 0.00196 0.00196 2.03018 R16 2.02952 0.00050 0.00000 0.00250 0.00250 2.03203 A1 1.01889 -0.00448 0.00000 -0.01907 -0.01960 0.99930 A2 2.13370 0.00226 0.00000 -0.02960 -0.02989 2.10381 A3 2.07311 -0.00085 0.00000 0.01095 0.01127 2.08438 A4 2.48521 0.00067 0.00000 -0.00554 -0.00686 2.47835 A5 1.58816 0.00139 0.00000 0.04236 0.04244 1.63060 A6 1.98614 -0.00061 0.00000 0.00536 0.00480 1.99094 A7 2.13635 -0.00195 0.00000 -0.01269 -0.01261 2.12374 A8 2.06629 0.00096 0.00000 -0.00294 -0.00485 2.06144 A9 2.05761 0.00056 0.00000 -0.00128 -0.00274 2.05487 A10 0.97734 0.00324 0.00000 0.01426 0.01449 0.99183 A11 2.05351 -0.00130 0.00000 0.00142 0.00071 2.05422 A12 2.10331 0.00061 0.00000 -0.00983 -0.01026 2.09305 A13 2.38138 -0.00050 0.00000 0.02992 0.03053 2.41191 A14 1.71261 0.00089 0.00000 0.00833 0.00763 1.72024 A15 2.02576 -0.00078 0.00000 -0.01936 -0.02002 2.00575 A16 0.97383 -0.00295 0.00000 0.03471 0.03373 1.00757 A17 1.63388 0.00016 0.00000 0.00208 0.00254 1.63642 A18 2.41334 0.00236 0.00000 0.03816 0.03815 2.45149 A19 2.09063 -0.00151 0.00000 -0.00307 -0.00409 2.08654 A20 2.09453 0.00338 0.00000 -0.00088 -0.00192 2.09262 A21 2.03029 -0.00178 0.00000 -0.02491 -0.02570 2.00459 A22 2.13192 -0.00158 0.00000 -0.01882 -0.02185 2.11007 A23 2.05805 0.00109 0.00000 0.00447 0.00349 2.06154 A24 2.06997 0.00001 0.00000 -0.00655 -0.00744 2.06253 A25 0.99176 0.00222 0.00000 0.01416 0.01429 1.00606 A26 1.67320 0.00168 0.00000 0.01020 0.01031 1.68351 A27 2.45741 -0.00227 0.00000 -0.01309 -0.01344 2.44397 A28 2.07356 0.00114 0.00000 0.01178 0.01130 2.08486 A29 2.08822 -0.00218 0.00000 -0.01159 -0.01129 2.07694 A30 1.99684 0.00029 0.00000 -0.00260 -0.00254 1.99430 D1 0.80602 -0.00213 0.00000 -0.05469 -0.05468 0.75134 D2 -2.10213 -0.00005 0.00000 0.03022 0.03032 -2.07182 D3 -3.11468 -0.00309 0.00000 -0.05958 -0.05917 3.10933 D4 0.26035 -0.00101 0.00000 0.02533 0.02583 0.28617 D5 -0.44436 -0.00130 0.00000 -0.09045 -0.09009 -0.53445 D6 2.93067 0.00079 0.00000 -0.00555 -0.00509 2.92558 D7 3.08451 0.00040 0.00000 0.01000 0.00913 3.09364 D8 0.97673 0.00077 0.00000 0.00653 0.00614 0.98287 D9 -1.49404 0.00045 0.00000 0.01353 0.01329 -1.48076 D10 1.28407 0.00217 0.00000 0.08032 0.07993 1.36399 D11 -0.82371 0.00254 0.00000 0.07685 0.07693 -0.74677 D12 2.98870 0.00222 0.00000 0.08385 0.08409 3.07278 D13 -1.03976 0.00009 0.00000 0.00012 -0.00061 -1.04037 D14 3.13565 0.00046 0.00000 -0.00335 -0.00360 3.13205 D15 0.66487 0.00014 0.00000 0.00365 0.00355 0.66842 D16 -0.84704 -0.00018 0.00000 0.05788 0.05931 -0.78773 D17 -3.10379 -0.00056 0.00000 0.02044 0.02098 -3.08281 D18 0.52277 0.00298 0.00000 0.08814 0.08845 0.61122 D19 2.06222 -0.00220 0.00000 -0.02683 -0.02565 2.03657 D20 -0.19453 -0.00258 0.00000 -0.06426 -0.06398 -0.25851 D21 -2.85116 0.00096 0.00000 0.00344 0.00349 -2.84766 D22 3.04192 0.00137 0.00000 0.05552 0.05600 3.09793 D23 -1.07743 0.00046 0.00000 0.03675 0.03702 -1.04042 D24 1.32422 0.00029 0.00000 0.04095 0.04112 1.36534 D25 -1.56715 0.00283 0.00000 0.05479 0.05495 -1.51219 D26 0.59668 0.00192 0.00000 0.03602 0.03597 0.63265 D27 2.99833 0.00175 0.00000 0.04022 0.04007 3.03841 D28 0.92156 0.00204 0.00000 0.07698 0.07706 0.99862 D29 3.08539 0.00113 0.00000 0.05822 0.05807 -3.13973 D30 -0.79615 0.00095 0.00000 0.06241 0.06218 -0.73397 D31 0.81454 -0.00248 0.00000 -0.08050 -0.08049 0.73405 D32 -2.09367 -0.00009 0.00000 0.02350 0.02346 -2.07020 D33 -0.45032 -0.00166 0.00000 -0.11456 -0.11424 -0.56456 D34 2.92466 0.00073 0.00000 -0.01056 -0.01029 2.91437 D35 3.09234 -0.00147 0.00000 -0.02729 -0.02738 3.06496 D36 0.18414 0.00092 0.00000 0.07671 0.07657 0.26071 D37 -0.89836 0.00084 0.00000 0.12432 0.12337 -0.77499 D38 0.45048 0.00384 0.00000 0.13922 0.13899 0.58947 D39 3.04809 0.00244 0.00000 0.13366 0.13318 -3.10191 D40 2.00831 -0.00143 0.00000 0.02104 0.02076 2.02908 D41 -2.92603 0.00157 0.00000 0.03594 0.03638 -2.88965 D42 -0.32842 0.00017 0.00000 0.03037 0.03057 -0.29784 Item Value Threshold Converged? Maximum Force 0.009472 0.000450 NO RMS Force 0.002197 0.000300 NO Maximum Displacement 0.201446 0.001800 NO RMS Displacement 0.056932 0.001200 NO Predicted change in Energy=-4.848109D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.121795 -1.155701 -0.241135 2 6 0 -0.231314 -2.166418 0.081855 3 6 0 1.085630 -1.894307 0.433238 4 6 0 -0.359476 -0.540514 -2.016350 5 6 0 0.935300 -0.218577 -1.652890 6 6 0 1.837132 -1.205498 -1.279484 7 1 0 -2.127635 -1.388692 -0.538798 8 1 0 -0.471009 -3.169940 -0.223309 9 1 0 1.142480 0.795767 -1.360491 10 1 0 1.785396 -2.172095 -1.745519 11 1 0 2.825039 -0.917805 -0.967154 12 1 0 -1.012864 -0.189824 0.216923 13 1 0 1.736483 -2.730001 0.618003 14 1 0 1.318565 -1.007625 0.991338 15 1 0 -0.554521 -1.474138 -2.507730 16 1 0 -1.064312 0.240293 -2.234251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.385217 0.000000 3 C 2.423436 1.389913 0.000000 4 C 2.027554 2.657527 3.149852 0.000000 5 C 2.665125 2.857343 2.680036 1.382821 0.000000 6 C 3.136223 2.656140 1.993145 2.410449 1.388072 7 H 1.074524 2.141517 3.394933 2.455392 3.462938 8 H 2.116838 1.075935 2.116937 3.184544 3.568186 9 H 3.191885 3.569624 3.233758 2.114633 1.075786 10 H 3.427534 2.721480 2.305172 2.708484 2.132481 11 H 4.020099 3.464210 2.437251 3.374063 2.128442 12 H 1.074524 2.129785 2.712145 2.353170 2.700439 13 H 3.374358 2.115965 1.075236 4.015808 3.479382 14 H 2.737932 2.138243 1.073284 3.475659 2.785934 15 H 2.358105 2.699938 3.393513 1.072917 2.127617 16 H 2.434053 3.442453 4.036615 1.074213 2.132368 6 7 8 9 10 6 C 0.000000 7 H 4.037518 0.000000 8 H 3.209681 2.452914 0.000000 9 H 2.119945 4.017548 4.429827 0.000000 10 H 1.074325 4.169137 2.898997 3.061012 0.000000 11 H 1.075304 4.993415 4.060708 2.433525 1.805534 12 H 3.375397 1.803085 3.060802 2.846951 3.951055 13 H 2.436123 4.250730 2.402992 4.086358 2.428968 14 H 2.337670 3.789831 3.058357 2.968894 3.010699 15 H 2.701992 2.521643 2.846279 3.057522 2.557993 16 H 3.379389 2.580466 4.003197 2.437609 3.765543 11 12 13 14 15 11 H 0.000000 12 H 4.081849 0.000000 13 H 2.642297 3.764608 0.000000 14 H 2.472493 2.589223 1.811246 0.000000 15 H 3.755571 3.046847 4.073832 3.996194 0.000000 16 H 4.251326 2.489156 4.980206 4.199979 1.809406 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 -0.845500 -1.297708 -0.282880 2 6 0 -1.390518 -0.147450 0.263646 3 6 0 -1.089476 1.113014 -0.238810 4 6 0 1.090643 -1.099197 0.285379 5 6 0 1.404119 0.131170 -0.262459 6 6 0 0.838052 1.297424 0.233690 7 1 0 -1.067625 -2.260795 0.138695 8 1 0 -1.808514 -0.205230 1.253382 9 1 0 1.827824 0.152848 -1.251054 10 1 0 0.621895 1.374771 1.283199 11 1 0 1.074764 2.233843 -0.238924 12 1 0 -0.605829 -1.322356 -1.330044 13 1 0 -1.504434 1.965441 0.268447 14 1 0 -0.932213 1.245934 -1.292157 15 1 0 0.867777 -1.170901 1.332441 16 1 0 1.482429 -1.997068 -0.155377 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901452 4.0918549 2.4859765 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.4685284141 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996640 0.001213 0.011300 0.081113 Ang= 9.40 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724649. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.617791556 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004849287 0.001864538 0.003317137 2 6 -0.008516795 -0.000930322 0.005109677 3 6 0.001808680 0.005517237 -0.003923895 4 6 0.000410434 -0.001947246 0.000002586 5 6 -0.001618816 0.004284301 -0.003863762 6 6 0.000417100 -0.009407283 0.003106155 7 1 -0.000089121 -0.001931878 0.000508534 8 1 -0.000272418 0.000115222 -0.000656606 9 1 0.000148860 0.000068083 0.000093187 10 1 0.002939941 0.003082036 -0.005892015 11 1 0.000669104 -0.000397033 -0.000955764 12 1 -0.001801069 -0.002287986 0.003392229 13 1 0.001557348 0.001201520 0.002184189 14 1 -0.001902912 -0.001806072 0.004041971 15 1 0.000733250 0.001780811 -0.003714463 16 1 0.000667127 0.000794073 -0.002749160 ------------------------------------------------------------------- Cartesian Forces: Max 0.009407283 RMS 0.003101455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007784238 RMS 0.002763586 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06288 0.00475 0.00914 0.02233 0.02340 Eigenvalues --- 0.02420 0.02436 0.02534 0.02721 0.03201 Eigenvalues --- 0.03636 0.03998 0.04716 0.06250 0.06506 Eigenvalues --- 0.07200 0.08379 0.09091 0.09567 0.11398 Eigenvalues --- 0.12052 0.12731 0.13359 0.15190 0.15314 Eigenvalues --- 0.15638 0.19023 0.22794 0.34342 0.34354 Eigenvalues --- 0.34432 0.34440 0.34446 0.34489 0.34534 Eigenvalues --- 0.34541 0.34598 0.34662 0.40381 0.43574 Eigenvalues --- 0.50874 0.553731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D22 R7 D1 A16 D37 1 0.23952 0.22701 0.21709 0.20440 0.20429 A10 D39 D2 D3 D9 1 -0.20293 0.20073 0.19805 0.19510 0.19451 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02225 0.10577 -0.00558 -0.06288 2 R2 -0.63285 0.04821 0.00860 0.00475 3 R3 0.00105 0.00008 -0.00042 0.00914 4 R4 0.00055 -0.00081 0.00091 0.02233 5 R5 -0.02509 -0.08212 0.00009 0.02340 6 R6 -0.00072 -0.00012 -0.00004 0.02420 7 R7 0.65685 0.22701 -0.00001 0.02436 8 R8 -0.00241 -0.00226 0.00023 0.02534 9 R9 -0.00258 -0.00237 -0.00164 0.02721 10 R10 -0.02600 0.07424 0.00006 0.03201 11 R11 -0.00260 -0.00358 0.00011 0.03636 12 R12 -0.00245 0.00138 0.00128 0.03998 13 R13 0.02092 -0.12439 0.00271 0.04716 14 R14 -0.00072 0.00008 0.00092 0.06250 15 R15 0.00054 -0.00409 0.00513 0.06506 16 R16 0.00109 -0.00315 -0.00836 0.07200 17 A1 0.06532 0.14697 -0.00036 0.08379 18 A2 0.00442 -0.09476 0.00081 0.09091 19 A3 -0.01402 0.00199 0.00506 0.09567 20 A4 -0.04135 -0.06661 -0.00300 0.11398 21 A5 0.03195 0.08792 0.00136 0.12052 22 A6 -0.01873 -0.00273 0.00142 0.12731 23 A7 -0.00240 0.06538 0.00827 0.13359 24 A8 0.00216 -0.03756 -0.00015 0.15190 25 A9 -0.00250 -0.02124 -0.00042 0.15314 26 A10 -0.08491 -0.20293 -0.00385 0.15638 27 A11 0.00531 0.08879 0.00766 0.19023 28 A12 0.01098 0.02657 -0.01414 0.22794 29 A13 0.03052 0.06664 0.00004 0.34342 30 A14 -0.01844 -0.08579 0.00053 0.34354 31 A15 0.01664 0.01654 0.00021 0.34432 32 A16 -0.08327 0.20440 0.00017 0.34440 33 A17 -0.01802 0.01185 -0.00055 0.34446 34 A18 0.03352 -0.04972 -0.00036 0.34489 35 A19 0.00565 0.01413 0.00044 0.34534 36 A20 0.00634 -0.08799 0.00077 0.34541 37 A21 0.01719 -0.00026 -0.00001 0.34598 38 A22 -0.00379 0.00524 0.00005 0.34662 39 A23 -0.00212 -0.00659 -0.00464 0.40381 40 A24 0.00281 -0.01268 0.00706 0.43574 41 A25 0.05795 -0.10148 0.00000 0.50874 42 A26 0.03902 -0.12315 0.00167 0.55373 43 A27 -0.03975 0.05039 0.000001000.00000 44 A28 -0.01526 0.00553 0.000001000.00000 45 A29 0.00173 0.11485 0.000001000.00000 46 A30 -0.01801 0.00161 0.000001000.00000 47 D1 0.09279 0.21709 0.000001000.00000 48 D2 0.10306 0.19805 0.000001000.00000 49 D3 0.05403 0.19510 0.000001000.00000 50 D4 0.06430 0.17607 0.000001000.00000 51 D5 -0.01499 -0.02017 0.000001000.00000 52 D6 -0.00472 -0.03920 0.000001000.00000 53 D7 0.01751 0.14481 0.000001000.00000 54 D8 0.07649 0.03036 0.000001000.00000 55 D9 0.10386 0.19451 0.000001000.00000 56 D10 -0.08633 0.09934 0.000001000.00000 57 D11 -0.02734 -0.01511 0.000001000.00000 58 D12 0.00003 0.14904 0.000001000.00000 59 D13 -0.04590 0.03199 0.000001000.00000 60 D14 0.01308 -0.08246 0.000001000.00000 61 D15 0.04045 0.08169 0.000001000.00000 62 D16 0.03384 0.09625 0.000001000.00000 63 D17 0.00976 0.07736 0.000001000.00000 64 D18 -0.05929 -0.18428 0.000001000.00000 65 D19 0.02442 0.11229 0.000001000.00000 66 D20 0.00035 0.09340 0.000001000.00000 67 D21 -0.06871 -0.16824 0.000001000.00000 68 D22 -0.00229 0.23952 0.000001000.00000 69 D23 0.04493 0.18098 0.000001000.00000 70 D24 0.09581 0.13130 0.000001000.00000 71 D25 -0.10011 0.13053 0.000001000.00000 72 D26 -0.05290 0.07200 0.000001000.00000 73 D27 -0.00202 0.02232 0.000001000.00000 74 D28 -0.04554 0.10782 0.000001000.00000 75 D29 0.00167 0.04929 0.000001000.00000 76 D30 0.05255 -0.00040 0.000001000.00000 77 D31 -0.01871 0.07781 0.000001000.00000 78 D32 -0.00895 0.12698 0.000001000.00000 79 D33 0.07496 -0.08372 0.000001000.00000 80 D34 0.08471 -0.03455 0.000001000.00000 81 D35 0.00332 0.08625 0.000001000.00000 82 D36 0.01308 0.13542 0.000001000.00000 83 D37 -0.09090 0.20429 0.000001000.00000 84 D38 0.01575 -0.04193 0.000001000.00000 85 D39 -0.05232 0.20073 0.000001000.00000 86 D40 -0.10159 0.15624 0.000001000.00000 87 D41 0.00506 -0.08998 0.000001000.00000 88 D42 -0.06300 0.15268 0.000001000.00000 RFO step: Lambda0=4.911863824D-04 Lambda=-9.08965411D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08299861 RMS(Int)= 0.00441992 Iteration 2 RMS(Cart)= 0.00387227 RMS(Int)= 0.00215467 Iteration 3 RMS(Cart)= 0.00000934 RMS(Int)= 0.00215466 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00215466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61768 -0.00778 0.00000 -0.00377 -0.00366 2.61402 R2 5.92660 0.00615 0.00000 0.13966 0.13890 6.06550 R3 2.03056 0.00036 0.00000 0.00289 0.00289 2.03344 R4 2.03056 -0.00079 0.00000 -0.00164 -0.00164 2.02891 R5 2.62655 0.00115 0.00000 -0.01024 -0.00993 2.61663 R6 2.03322 0.00014 0.00000 0.00040 0.00040 2.03363 R7 5.95236 0.00579 0.00000 -0.08815 -0.08774 5.86461 R8 2.03190 0.00038 0.00000 0.00338 0.00338 2.03529 R9 2.02821 0.00020 0.00000 0.00245 0.00245 2.03066 R10 2.61315 -0.00200 0.00000 0.00612 0.00646 2.61961 R11 2.02752 0.00002 0.00000 0.00081 0.00081 2.02833 R12 2.02997 0.00070 0.00000 0.00485 0.00485 2.03482 R13 2.62308 0.00414 0.00000 0.00225 0.00235 2.62543 R14 2.03294 0.00012 0.00000 0.00044 0.00044 2.03339 R15 2.03018 -0.00036 0.00000 -0.00040 -0.00040 2.02978 R16 2.03203 0.00023 0.00000 0.00225 0.00225 2.03428 A1 0.99930 0.00213 0.00000 0.02415 0.02541 1.02471 A2 2.10381 -0.00097 0.00000 -0.04128 -0.04344 2.06037 A3 2.08438 -0.00084 0.00000 -0.03680 -0.04331 2.04107 A4 2.47835 -0.00145 0.00000 -0.03869 -0.03954 2.43881 A5 1.63060 0.00149 0.00000 0.09635 0.09869 1.72929 A6 1.99094 0.00025 0.00000 0.00718 0.00231 1.99325 A7 2.12374 -0.00681 0.00000 -0.04846 -0.04922 2.07453 A8 2.06144 0.00332 0.00000 0.00680 0.00567 2.06712 A9 2.05487 0.00350 0.00000 0.01813 0.01645 2.07132 A10 0.99183 0.00653 0.00000 0.04668 0.04835 1.04018 A11 2.05422 -0.00288 0.00000 0.00725 0.00377 2.05799 A12 2.09305 -0.00035 0.00000 -0.05139 -0.05564 2.03741 A13 2.41191 -0.00161 0.00000 0.03155 0.02990 2.44182 A14 1.72024 0.00104 0.00000 0.03380 0.03626 1.75651 A15 2.00575 -0.00001 0.00000 -0.03283 -0.03639 1.96935 A16 1.00757 0.00052 0.00000 0.05965 0.06232 1.06989 A17 1.63642 0.00267 0.00000 0.06346 0.06683 1.70325 A18 2.45149 -0.00064 0.00000 0.02687 0.02517 2.47666 A19 2.08654 -0.00085 0.00000 -0.04425 -0.05294 2.03359 A20 2.09262 0.00051 0.00000 -0.00881 -0.01372 2.07890 A21 2.00459 -0.00126 0.00000 -0.03735 -0.04412 1.96047 A22 2.11007 -0.00452 0.00000 -0.04823 -0.04866 2.06141 A23 2.06154 0.00265 0.00000 0.01925 0.01814 2.07968 A24 2.06253 0.00233 0.00000 0.00907 0.00831 2.07084 A25 1.00606 0.00531 0.00000 0.02814 0.02917 1.03522 A26 1.68351 0.00288 0.00000 0.07142 0.07411 1.75762 A27 2.44397 -0.00285 0.00000 -0.02559 -0.02603 2.41794 A28 2.08486 -0.00022 0.00000 -0.04933 -0.05374 2.03112 A29 2.07694 -0.00298 0.00000 -0.00695 -0.00750 2.06944 A30 1.99430 -0.00002 0.00000 -0.00925 -0.01257 1.98173 D1 0.75134 0.00215 0.00000 0.01378 0.01266 0.76400 D2 -2.07182 0.00141 0.00000 0.09449 0.09284 -1.97897 D3 3.10933 0.00111 0.00000 -0.01504 -0.01589 3.09344 D4 0.28617 0.00037 0.00000 0.06567 0.06429 0.35046 D5 -0.53445 -0.00232 0.00000 -0.17251 -0.17043 -0.70488 D6 2.92558 -0.00306 0.00000 -0.09180 -0.09025 2.83533 D7 3.09364 0.00008 0.00000 0.03348 0.03344 3.12708 D8 0.98287 0.00360 0.00000 0.14802 0.14706 1.12993 D9 -1.48076 0.00251 0.00000 0.06571 0.06448 -1.41628 D10 1.36399 -0.00148 0.00000 0.05693 0.05797 1.42196 D11 -0.74677 0.00203 0.00000 0.17147 0.17159 -0.57518 D12 3.07278 0.00094 0.00000 0.08916 0.08901 -3.12139 D13 -1.04037 -0.00278 0.00000 -0.09075 -0.08952 -1.12989 D14 3.13205 0.00073 0.00000 0.02379 0.02411 -3.12703 D15 0.66842 -0.00036 0.00000 -0.05852 -0.05848 0.60994 D16 -0.78773 -0.00385 0.00000 0.00813 0.00881 -0.77892 D17 -3.08281 -0.00389 0.00000 -0.03252 -0.03238 -3.11519 D18 0.61122 0.00242 0.00000 0.12669 0.12478 0.73600 D19 2.03657 -0.00313 0.00000 -0.07420 -0.07349 1.96309 D20 -0.25851 -0.00317 0.00000 -0.11485 -0.11467 -0.37318 D21 -2.84766 0.00313 0.00000 0.04435 0.04249 -2.80518 D22 3.09793 0.00035 0.00000 0.05687 0.05624 -3.12902 D23 -1.04042 -0.00276 0.00000 -0.06218 -0.06161 -1.10203 D24 1.36534 -0.00134 0.00000 0.01605 0.01599 1.38133 D25 -1.51219 0.00354 0.00000 0.10067 0.10034 -1.41186 D26 0.63265 0.00043 0.00000 -0.01838 -0.01752 0.61514 D27 3.03841 0.00184 0.00000 0.05985 0.06009 3.09849 D28 0.99862 0.00283 0.00000 0.15148 0.15079 1.14940 D29 -3.13973 -0.00028 0.00000 0.03243 0.03293 -3.10679 D30 -0.73397 0.00114 0.00000 0.11066 0.11054 -0.62344 D31 0.73405 0.00403 0.00000 0.01831 0.01711 0.75116 D32 -2.07020 0.00201 0.00000 0.08243 0.08129 -1.98891 D33 -0.56456 -0.00083 0.00000 -0.15271 -0.14999 -0.71455 D34 2.91437 -0.00285 0.00000 -0.08860 -0.08580 2.82857 D35 3.06496 0.00320 0.00000 0.06488 0.06373 3.12869 D36 0.26071 0.00118 0.00000 0.12900 0.12791 0.38862 D37 -0.77499 -0.00536 0.00000 0.04356 0.04473 -0.73026 D38 0.58947 0.00255 0.00000 0.19986 0.19786 0.78733 D39 -3.10191 -0.00386 0.00000 0.06710 0.06788 -3.03403 D40 2.02908 -0.00328 0.00000 -0.01869 -0.01720 2.01188 D41 -2.88965 0.00463 0.00000 0.13761 0.13593 -2.75372 D42 -0.29784 -0.00178 0.00000 0.00485 0.00595 -0.29190 Item Value Threshold Converged? Maximum Force 0.007784 0.000450 NO RMS Force 0.002764 0.000300 NO Maximum Displacement 0.386193 0.001800 NO RMS Displacement 0.083111 0.001200 NO Predicted change in Energy=-5.887850D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.139023 -1.159166 -0.199834 2 6 0 -0.264486 -2.177477 0.134375 3 6 0 1.042380 -1.856128 0.460130 4 6 0 -0.331895 -0.546016 -1.994700 5 6 0 0.982478 -0.210112 -1.709665 6 6 0 1.855898 -1.229679 -1.352144 7 1 0 -2.138678 -1.427019 -0.494509 8 1 0 -0.480320 -3.172928 -0.212883 9 1 0 1.212350 0.796277 -1.406083 10 1 0 1.818733 -2.121329 -1.949884 11 1 0 2.849761 -0.967588 -1.032161 12 1 0 -1.077322 -0.255903 0.377261 13 1 0 1.716730 -2.662774 0.693712 14 1 0 1.186511 -0.996733 1.088928 15 1 0 -0.484452 -1.441523 -2.566424 16 1 0 -1.025565 0.233022 -2.261871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383281 0.000000 3 C 2.383239 1.384658 0.000000 4 C 2.061299 2.683126 3.103420 0.000000 5 C 2.771473 2.970846 2.724145 1.386238 0.000000 6 C 3.209726 2.757550 2.082927 2.380485 1.389316 7 H 1.076052 2.114540 3.348821 2.508228 3.563578 8 H 2.118796 1.076149 2.122621 3.177667 3.627453 9 H 3.287514 3.660227 3.247598 2.129064 1.076021 10 H 3.568858 2.947386 2.545824 2.666237 2.099947 11 H 4.079199 3.538809 2.506603 3.350692 2.125918 12 H 1.073653 2.100510 2.657203 2.503203 2.932598 13 H 3.348819 2.115086 1.077027 3.988119 3.511538 14 H 2.663720 2.100172 1.074580 3.466622 2.914193 15 H 2.471626 2.807904 3.415134 1.073348 2.098164 16 H 2.490594 3.483065 4.006274 1.076782 2.129210 6 7 8 9 10 6 C 0.000000 7 H 4.090369 0.000000 8 H 3.245311 2.424390 0.000000 9 H 2.126396 4.123518 4.476991 0.000000 10 H 1.074111 4.273323 3.067356 3.029166 0.000000 11 H 1.076496 5.038321 4.077275 2.435602 1.798987 12 H 3.541590 1.804986 3.035411 3.087069 4.157229 13 H 2.501731 4.219376 2.430885 4.077815 2.700401 14 H 2.541884 3.708006 3.034611 3.072561 3.301333 15 H 2.645107 2.651323 2.921803 3.038631 2.479297 16 H 3.357071 2.668020 4.012000 2.461278 3.705446 11 12 13 14 15 11 H 0.000000 12 H 4.232605 0.000000 13 H 2.671339 3.701337 0.000000 14 H 2.695601 2.486009 1.792490 0.000000 15 H 3.700750 3.228386 4.118877 4.043706 0.000000 16 H 4.239316 2.684538 4.963999 4.199218 1.785962 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.222134 -1.008713 -0.251400 2 6 0 -1.423816 0.242797 0.302238 3 6 0 -0.772062 1.331642 -0.251757 4 6 0 0.752972 -1.324896 0.246533 5 6 0 1.443769 -0.252377 -0.295828 6 6 0 1.224715 1.008378 0.245201 7 1 0 -1.699063 -1.852013 0.216865 8 1 0 -1.753522 0.303707 1.324823 9 1 0 1.816598 -0.324067 -1.302645 10 1 0 1.215898 1.072573 1.317356 11 1 0 1.678230 1.859634 -0.232850 12 1 0 -1.179989 -1.065727 -1.322710 13 1 0 -0.920518 2.294901 0.206588 14 1 0 -0.739403 1.380928 -1.324710 15 1 0 0.659667 -1.343523 1.315655 16 1 0 0.901435 -2.307406 -0.168304 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6892961 3.8042987 2.4176100 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1960103363 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990135 0.002179 -0.014360 0.139360 Ang= 16.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724550. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.612041212 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004877282 -0.001967887 -0.001201908 2 6 0.006366304 -0.001490064 -0.012682823 3 6 0.006040133 -0.012748645 0.007282305 4 6 -0.008549761 0.007927809 -0.011200708 5 6 -0.003979487 -0.001085255 0.017622263 6 6 0.005311471 0.007357929 0.000393041 7 1 -0.000390571 0.002601627 -0.002132260 8 1 0.000304956 0.000059320 0.000018666 9 1 -0.001222412 -0.000287872 0.001169442 10 1 -0.003320089 -0.007935420 0.009983573 11 1 0.000295443 -0.000786010 0.000071414 12 1 0.001262735 0.005718811 -0.006785038 13 1 0.001597672 0.000662984 -0.001304553 14 1 0.005843247 0.006293725 -0.008289923 15 1 -0.004403506 -0.005099667 0.005135479 16 1 -0.000278852 0.000778615 0.001921029 ------------------------------------------------------------------- Cartesian Forces: Max 0.017622263 RMS 0.005860812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015472628 RMS 0.005896130 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06018 0.00698 0.00965 0.02277 0.02411 Eigenvalues --- 0.02472 0.02525 0.02582 0.02857 0.03522 Eigenvalues --- 0.03855 0.04170 0.05154 0.06092 0.06758 Eigenvalues --- 0.08195 0.08574 0.09074 0.09586 0.11002 Eigenvalues --- 0.11575 0.12273 0.13420 0.14788 0.14860 Eigenvalues --- 0.16026 0.19041 0.26773 0.34345 0.34359 Eigenvalues --- 0.34432 0.34440 0.34447 0.34498 0.34534 Eigenvalues --- 0.34542 0.34598 0.34663 0.41792 0.43568 Eigenvalues --- 0.51441 0.553751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D22 R7 D1 A10 A16 1 0.22725 0.21855 0.21742 -0.20975 0.20407 D37 D2 D39 D9 D3 1 0.20393 0.20359 0.20077 0.19295 0.18960 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.01979 0.11129 -0.00060 -0.06018 2 R2 -0.63584 0.03753 -0.00144 0.00698 3 R3 0.00091 0.00021 0.00081 0.00965 4 R4 0.00027 -0.00044 -0.00056 0.02277 5 R5 -0.02527 -0.08018 -0.00038 0.02411 6 R6 -0.00091 -0.00007 -0.00126 0.02472 7 R7 0.64952 0.21855 0.00142 0.02525 8 R8 -0.00254 -0.00221 -0.00142 0.02582 9 R9 -0.00279 -0.00191 0.00471 0.02857 10 R10 -0.02397 0.07841 -0.00165 0.03522 11 R11 -0.00286 -0.00278 -0.00113 0.03855 12 R12 -0.00255 0.00155 -0.00099 0.04170 13 R13 0.01949 -0.12314 -0.00446 0.05154 14 R14 -0.00092 0.00007 -0.00137 0.06092 15 R15 0.00030 -0.00368 -0.00372 0.06758 16 R16 0.00094 -0.00315 0.01143 0.08195 17 A1 0.06755 0.14277 0.00553 0.08574 18 A2 0.00417 -0.09980 -0.00163 0.09074 19 A3 -0.02529 -0.01528 -0.00602 0.09586 20 A4 -0.04406 -0.07076 0.00429 0.11002 21 A5 0.04435 0.10299 -0.00189 0.11575 22 A6 -0.02008 -0.01203 -0.00063 0.12273 23 A7 -0.00328 0.06900 -0.00858 0.13420 24 A8 0.00167 -0.04002 -0.00025 0.14788 25 A9 -0.00401 -0.02197 0.00194 0.14860 26 A10 -0.08857 -0.20975 -0.00025 0.16026 27 A11 0.00954 0.10018 -0.00218 0.19041 28 A12 0.01607 0.04356 0.04066 0.26773 29 A13 0.03660 0.07333 -0.00116 0.34345 30 A14 -0.02551 -0.10053 0.00208 0.34359 31 A15 0.01645 0.02690 0.00027 0.34432 32 A16 -0.08591 0.20407 0.00028 0.34440 33 A17 -0.02571 0.02038 0.00030 0.34447 34 A18 0.03871 -0.04515 0.00245 0.34498 35 A19 0.01300 -0.00227 -0.00004 0.34534 36 A20 0.01069 -0.09545 -0.00049 0.34542 37 A21 0.01725 -0.00907 -0.00004 0.34598 38 A22 -0.00856 0.01164 -0.00020 0.34663 39 A23 -0.00118 -0.00879 0.02632 0.41792 40 A24 0.00426 -0.02057 0.00048 0.43568 41 A25 0.06043 -0.10640 0.01799 0.51441 42 A26 0.04978 -0.12986 0.00083 0.55375 43 A27 -0.04396 0.05255 0.000001000.00000 44 A28 -0.02607 0.02236 0.000001000.00000 45 A29 0.00392 0.12234 0.000001000.00000 46 A30 -0.02037 0.01120 0.000001000.00000 47 D1 0.09196 0.21742 0.000001000.00000 48 D2 0.10806 0.20359 0.000001000.00000 49 D3 0.04923 0.18960 0.000001000.00000 50 D4 0.06532 0.17578 0.000001000.00000 51 D5 -0.02130 -0.00874 0.000001000.00000 52 D6 -0.00520 -0.02256 0.000001000.00000 53 D7 0.01701 0.13441 0.000001000.00000 54 D8 0.07928 0.02830 0.000001000.00000 55 D9 0.10438 0.19295 0.000001000.00000 56 D10 -0.08463 0.10487 0.000001000.00000 57 D11 -0.02236 -0.00124 0.000001000.00000 58 D12 0.00274 0.16341 0.000001000.00000 59 D13 -0.04736 0.03772 0.000001000.00000 60 D14 0.01491 -0.06840 0.000001000.00000 61 D15 0.04001 0.09626 0.000001000.00000 62 D16 0.03799 0.09827 0.000001000.00000 63 D17 0.01314 0.07870 0.000001000.00000 64 D18 -0.05209 -0.16972 0.000001000.00000 65 D19 0.02316 0.10805 0.000001000.00000 66 D20 -0.00169 0.08848 0.000001000.00000 67 D21 -0.06692 -0.15994 0.000001000.00000 68 D22 0.00120 0.22725 0.000001000.00000 69 D23 0.04043 0.18900 0.000001000.00000 70 D24 0.09732 0.12829 0.000001000.00000 71 D25 -0.09745 0.12399 0.000001000.00000 72 D26 -0.05822 0.08575 0.000001000.00000 73 D27 -0.00133 0.02503 0.000001000.00000 74 D28 -0.03749 0.10681 0.000001000.00000 75 D29 0.00174 0.06856 0.000001000.00000 76 D30 0.05863 0.00784 0.000001000.00000 77 D31 -0.01980 0.06783 0.000001000.00000 78 D32 -0.00604 0.12009 0.000001000.00000 79 D33 0.06876 -0.07359 0.000001000.00000 80 D34 0.08251 -0.02133 0.000001000.00000 81 D35 0.00294 0.08300 0.000001000.00000 82 D36 0.01670 0.13526 0.000001000.00000 83 D37 -0.08887 0.20393 0.000001000.00000 84 D38 0.02281 -0.03199 0.000001000.00000 85 D39 -0.04779 0.20077 0.000001000.00000 86 D40 -0.10381 0.15465 0.000001000.00000 87 D41 0.00787 -0.08127 0.000001000.00000 88 D42 -0.06273 0.15149 0.000001000.00000 RFO step: Lambda0=5.972570435D-06 Lambda=-1.23986321D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05641981 RMS(Int)= 0.00128505 Iteration 2 RMS(Cart)= 0.00119445 RMS(Int)= 0.00060934 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00060933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61402 0.01385 0.00000 0.01861 0.01831 2.63234 R2 6.06550 -0.01547 0.00000 -0.10830 -0.10829 5.95721 R3 2.03344 0.00030 0.00000 -0.00002 -0.00002 2.03343 R4 2.02891 0.00124 0.00000 0.00162 0.00162 2.03053 R5 2.61663 0.00914 0.00000 0.00824 0.00790 2.62453 R6 2.03363 -0.00012 0.00000 0.00023 0.00023 2.03386 R7 5.86461 -0.00681 0.00000 0.01804 0.01860 5.88321 R8 2.03529 0.00022 0.00000 -0.00062 -0.00062 2.03466 R9 2.03066 0.00097 0.00000 0.00110 0.00110 2.03177 R10 2.61961 0.01047 0.00000 0.01222 0.01189 2.63150 R11 2.02833 0.00215 0.00000 0.00320 0.00320 2.03154 R12 2.03482 0.00027 0.00000 -0.00050 -0.00050 2.03433 R13 2.62543 0.00907 0.00000 0.00622 0.00592 2.63135 R14 2.03339 -0.00020 0.00000 -0.00001 -0.00001 2.03338 R15 2.02978 0.00115 0.00000 0.00160 0.00160 2.03137 R16 2.03428 0.00010 0.00000 -0.00049 -0.00049 2.03379 A1 1.02471 -0.01148 0.00000 -0.01996 -0.02019 1.00452 A2 2.06037 0.00603 0.00000 0.00093 0.00146 2.06183 A3 2.04107 0.00341 0.00000 0.02749 0.02665 2.06772 A4 2.43881 0.00430 0.00000 0.01727 0.01745 2.45626 A5 1.72929 -0.00161 0.00000 -0.02207 -0.02150 1.70779 A6 1.99325 -0.00250 0.00000 -0.00107 -0.00159 1.99166 A7 2.07453 0.01084 0.00000 0.03410 0.03340 2.10793 A8 2.06712 -0.00517 0.00000 -0.01324 -0.01285 2.05426 A9 2.07132 -0.00603 0.00000 -0.01652 -0.01636 2.05496 A10 1.04018 -0.01155 0.00000 -0.03319 -0.03259 1.00758 A11 2.05799 0.00652 0.00000 0.01693 0.01639 2.07439 A12 2.03741 0.00293 0.00000 0.03425 0.03209 2.06950 A13 2.44182 0.00453 0.00000 0.00869 0.00837 2.45019 A14 1.75651 -0.00345 0.00000 -0.03735 -0.03604 1.72046 A15 1.96935 -0.00117 0.00000 0.00883 0.00720 1.97656 A16 1.06989 -0.01392 0.00000 -0.04858 -0.04778 1.02211 A17 1.70325 -0.00146 0.00000 -0.01680 -0.01540 1.68786 A18 2.47666 0.00469 0.00000 0.00997 0.00878 2.48544 A19 2.03359 0.00325 0.00000 0.03144 0.02972 2.06331 A20 2.07890 0.00668 0.00000 -0.00393 -0.00392 2.07498 A21 1.96047 -0.00191 0.00000 0.01437 0.01383 1.97430 A22 2.06141 0.01152 0.00000 0.03738 0.03686 2.09827 A23 2.07968 -0.00572 0.00000 -0.01533 -0.01536 2.06432 A24 2.07084 -0.00587 0.00000 -0.01282 -0.01266 2.05819 A25 1.03522 -0.01145 0.00000 -0.02917 -0.02879 1.00643 A26 1.75762 -0.00213 0.00000 -0.03265 -0.03164 1.72598 A27 2.41794 0.00386 0.00000 0.01743 0.01739 2.43532 A28 2.03112 0.00405 0.00000 0.03427 0.03270 2.06382 A29 2.06944 0.00557 0.00000 0.00740 0.00746 2.07690 A30 1.98173 -0.00185 0.00000 0.00235 0.00140 1.98313 D1 0.76400 -0.00694 0.00000 -0.02238 -0.02321 0.74079 D2 -1.97897 -0.00458 0.00000 -0.03027 -0.03091 -2.00988 D3 3.09344 -0.00568 0.00000 -0.00545 -0.00589 3.08755 D4 0.35046 -0.00332 0.00000 -0.01334 -0.01359 0.33688 D5 -0.70488 0.00399 0.00000 0.03604 0.03625 -0.66863 D6 2.83533 0.00635 0.00000 0.02815 0.02856 2.86389 D7 3.12708 -0.00038 0.00000 0.00043 0.00050 3.12757 D8 1.12993 -0.00701 0.00000 -0.05977 -0.06011 1.06982 D9 -1.41628 -0.00522 0.00000 -0.02566 -0.02610 -1.44238 D10 1.42196 0.00459 0.00000 0.02891 0.02944 1.45140 D11 -0.57518 -0.00204 0.00000 -0.03129 -0.03116 -0.60635 D12 -3.12139 -0.00025 0.00000 0.00282 0.00285 -3.11855 D13 -1.12989 0.00597 0.00000 0.04836 0.04870 -1.08119 D14 -3.12703 -0.00066 0.00000 -0.01184 -0.01191 -3.13894 D15 0.60994 0.00113 0.00000 0.02227 0.02210 0.63205 D16 -0.77892 0.00682 0.00000 0.02370 0.02400 -0.75493 D17 -3.11519 0.00548 0.00000 0.02434 0.02479 -3.09040 D18 0.73600 -0.00560 0.00000 -0.06295 -0.06371 0.67229 D19 1.96309 0.00467 0.00000 0.03239 0.03251 1.99559 D20 -0.37318 0.00332 0.00000 0.03304 0.03330 -0.33988 D21 -2.80518 -0.00775 0.00000 -0.05426 -0.05520 -2.86038 D22 -3.12902 -0.00139 0.00000 -0.02220 -0.02220 3.13196 D23 -1.10203 0.00481 0.00000 0.02883 0.02926 -1.07277 D24 1.38133 0.00556 0.00000 0.04504 0.04528 1.42661 D25 -1.41186 -0.00565 0.00000 -0.03559 -0.03597 -1.44783 D26 0.61514 0.00054 0.00000 0.01544 0.01548 0.63062 D27 3.09849 0.00129 0.00000 0.03165 0.03151 3.13000 D28 1.14940 -0.00747 0.00000 -0.08502 -0.08528 1.06412 D29 -3.10679 -0.00127 0.00000 -0.03399 -0.03383 -3.14062 D30 -0.62344 -0.00053 0.00000 -0.01778 -0.01780 -0.64124 D31 0.75116 -0.00668 0.00000 -0.01471 -0.01523 0.73593 D32 -1.98891 -0.00519 0.00000 -0.03662 -0.03707 -2.02598 D33 -0.71455 0.00492 0.00000 0.05277 0.05325 -0.66130 D34 2.82857 0.00641 0.00000 0.03086 0.03140 2.85997 D35 3.12869 -0.00588 0.00000 -0.01363 -0.01331 3.11539 D36 0.38862 -0.00439 0.00000 -0.03554 -0.03515 0.35347 D37 -0.73026 0.00412 0.00000 -0.00842 -0.00767 -0.73793 D38 0.78733 -0.00716 0.00000 -0.08681 -0.08733 0.70001 D39 -3.03403 0.00356 0.00000 -0.02091 -0.02056 -3.05459 D40 2.01188 0.00264 0.00000 0.01271 0.01341 2.02529 D41 -2.75372 -0.00864 0.00000 -0.06568 -0.06624 -2.81996 D42 -0.29190 0.00208 0.00000 0.00022 0.00053 -0.29137 Item Value Threshold Converged? Maximum Force 0.015473 0.000450 NO RMS Force 0.005896 0.000300 NO Maximum Displacement 0.223514 0.001800 NO RMS Displacement 0.056685 0.001200 NO Predicted change in Energy=-6.746696D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.127926 -1.148772 -0.246138 2 6 0 -0.239458 -2.162623 0.104721 3 6 0 1.078259 -1.870841 0.432387 4 6 0 -0.367170 -0.541839 -1.983578 5 6 0 0.951304 -0.227967 -1.663815 6 6 0 1.842406 -1.233683 -1.298601 7 1 0 -2.124582 -1.427148 -0.541189 8 1 0 -0.463681 -3.161476 -0.227504 9 1 0 1.176098 0.779376 -1.359607 10 1 0 1.803214 -2.166367 -1.831605 11 1 0 2.832959 -0.961746 -0.977443 12 1 0 -1.070799 -0.213140 0.279128 13 1 0 1.750854 -2.682303 0.652433 14 1 0 1.281423 -0.983991 1.005273 15 1 0 -0.555654 -1.447713 -2.530919 16 1 0 -1.044148 0.255156 -2.239296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392972 0.000000 3 C 2.418477 1.388841 0.000000 4 C 1.991435 2.646553 3.113261 0.000000 5 C 2.679718 2.878981 2.666311 1.392529 0.000000 6 C 3.152422 2.677014 1.996550 2.414553 1.392448 7 H 1.076044 2.124103 3.376818 2.439827 3.487033 8 H 2.119563 1.076270 2.116311 3.155251 3.559585 9 H 3.204075 3.578186 3.200698 2.125235 1.076018 10 H 3.484363 2.814584 2.395528 2.715282 2.123983 11 H 4.032170 3.471733 2.427559 3.380747 2.133112 12 H 1.074512 2.126507 2.718439 2.392274 2.804309 13 H 3.383271 2.128708 1.076697 4.002020 3.468149 14 H 2.719953 2.124440 1.075164 3.441887 2.793668 15 H 2.374254 2.749123 3.410263 1.075043 2.123811 16 H 2.439408 3.462311 4.020244 1.076519 2.132232 6 7 8 9 10 6 C 0.000000 7 H 4.043278 0.000000 8 H 3.190873 2.421752 0.000000 9 H 2.121343 4.053769 4.415976 0.000000 10 H 1.074955 4.199905 2.949948 3.048518 0.000000 11 H 1.076237 4.998412 4.033491 2.433669 1.800300 12 H 3.466627 1.804770 3.052532 2.952810 4.065740 13 H 2.431752 4.244897 2.430650 4.044982 2.537593 14 H 2.384300 3.766802 3.050667 2.951816 3.117396 15 H 2.704646 2.533966 2.872484 3.054646 2.563155 16 H 3.381382 2.623176 4.007196 2.445026 3.759981 11 12 13 14 15 11 H 0.000000 12 H 4.168777 0.000000 13 H 2.605334 3.768004 0.000000 14 H 2.517721 2.579621 1.796977 0.000000 15 H 3.759276 3.112219 4.120428 4.011801 0.000000 16 H 4.255007 2.561731 4.980241 4.179832 1.795392 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.207311 -0.980488 -0.261931 2 6 0 -1.378736 0.295395 0.270147 3 6 0 -0.683073 1.380441 -0.247160 4 6 0 0.673654 -1.375480 0.259381 5 6 0 1.385123 -0.302184 -0.270697 6 6 0 1.209454 0.978837 0.246059 7 1 0 -1.728549 -1.798651 0.203678 8 1 0 -1.748209 0.371612 1.278134 9 1 0 1.777414 -0.393646 -1.268473 10 1 0 1.112981 1.089042 1.310989 11 1 0 1.706807 1.806137 -0.229863 12 1 0 -1.093743 -1.080862 -1.325699 13 1 0 -0.802731 2.344030 0.218087 14 1 0 -0.537051 1.437931 -1.310810 15 1 0 0.510653 -1.402314 1.321656 16 1 0 0.807767 -2.352410 -0.172490 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5890087 4.0752775 2.4820923 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0955610900 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999786 0.000647 0.009643 0.018295 Ang= 2.37 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724649. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618871370 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002699592 -0.002047327 0.001934505 2 6 0.000000252 -0.001806286 -0.003129569 3 6 0.000324049 -0.000485229 0.004563488 4 6 0.000162879 0.000549338 -0.004511784 5 6 0.000485948 0.000320831 0.004206976 6 6 -0.001185061 0.001751027 -0.003380192 7 1 -0.000434764 0.001193968 -0.000173967 8 1 -0.000360037 -0.000172254 0.000515152 9 1 -0.000727062 0.000091762 0.000292623 10 1 -0.000686433 -0.001270264 0.002403312 11 1 0.000263078 0.000546979 -0.001331030 12 1 -0.000165861 0.000781847 -0.001221663 13 1 -0.000570089 -0.000198864 -0.000034030 14 1 0.000335276 0.000601297 -0.001312713 15 1 -0.000347567 -0.000250930 0.000479208 16 1 0.000205801 0.000394106 0.000699685 ------------------------------------------------------------------- Cartesian Forces: Max 0.004563488 RMS 0.001597853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002110304 RMS 0.000639975 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06417 0.00804 0.00921 0.02186 0.02291 Eigenvalues --- 0.02360 0.02449 0.02604 0.02711 0.03279 Eigenvalues --- 0.03698 0.04071 0.05051 0.06193 0.06655 Eigenvalues --- 0.08110 0.08670 0.09207 0.09732 0.11222 Eigenvalues --- 0.11851 0.12521 0.13591 0.14980 0.14988 Eigenvalues --- 0.15885 0.19122 0.27847 0.34345 0.34361 Eigenvalues --- 0.34432 0.34440 0.34447 0.34499 0.34535 Eigenvalues --- 0.34542 0.34598 0.34663 0.41949 0.43588 Eigenvalues --- 0.51373 0.553741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D22 R7 D1 A10 D37 1 0.23249 0.22690 0.20972 -0.20523 0.19880 D2 A16 D39 D23 D3 1 0.19569 0.19563 0.18914 0.18865 0.18783 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02140 0.10924 0.00172 -0.06417 2 R2 -0.63592 0.01948 0.00351 0.00804 3 R3 0.00103 0.00042 -0.00021 0.00921 4 R4 0.00045 -0.00038 0.00172 0.02186 5 R5 -0.02530 -0.08075 -0.00116 0.02291 6 R6 -0.00079 0.00012 -0.00069 0.02360 7 R7 0.65403 0.22690 0.00017 0.02449 8 R8 -0.00243 -0.00261 -0.00128 0.02604 9 R9 -0.00261 -0.00221 -0.00014 0.02711 10 R10 -0.02488 0.07663 0.00079 0.03279 11 R11 -0.00261 -0.00275 -0.00028 0.03698 12 R12 -0.00244 0.00145 -0.00125 0.04071 13 R13 0.02094 -0.12476 -0.00015 0.05051 14 R14 -0.00080 0.00015 0.00025 0.06193 15 R15 0.00048 -0.00380 -0.00145 0.06655 16 R16 0.00104 -0.00318 -0.00194 0.08110 17 A1 0.06493 0.14692 -0.00050 0.08670 18 A2 0.00275 -0.10541 -0.00032 0.09207 19 A3 -0.02053 -0.00446 -0.00007 0.09732 20 A4 -0.04038 -0.06619 -0.00073 0.11222 21 A5 0.03901 0.09523 -0.00065 0.11851 22 A6 -0.01914 -0.00960 0.00007 0.12521 23 A7 -0.00196 0.06813 -0.00016 0.13591 24 A8 0.00241 -0.03979 -0.00009 0.14980 25 A9 -0.00502 -0.02142 0.00030 0.14988 26 A10 -0.08504 -0.20523 0.00097 0.15885 27 A11 0.00802 0.09658 -0.00106 0.19122 28 A12 0.01245 0.03619 -0.00093 0.27847 29 A13 0.03295 0.07373 0.00012 0.34345 30 A14 -0.02067 -0.09801 -0.00002 0.34361 31 A15 0.01619 0.01987 0.00004 0.34432 32 A16 -0.08293 0.19563 0.00018 0.34440 33 A17 -0.02149 0.02024 0.00005 0.34447 34 A18 0.03324 -0.04465 0.00002 0.34499 35 A19 0.01014 0.00772 -0.00018 0.34535 36 A20 0.01048 -0.10180 0.00005 0.34542 37 A21 0.01645 -0.00159 -0.00004 0.34598 38 A22 -0.00628 0.01237 0.00010 0.34663 39 A23 -0.00227 -0.01013 -0.00100 0.41949 40 A24 0.00430 -0.01639 -0.00070 0.43588 41 A25 0.05790 -0.10627 -0.00036 0.51373 42 A26 0.04313 -0.12824 0.00018 0.55374 43 A27 -0.04019 0.05662 0.000001000.00000 44 A28 -0.01985 0.01983 0.000001000.00000 45 A29 0.00261 0.11433 0.000001000.00000 46 A30 -0.01898 0.00563 0.000001000.00000 47 D1 0.09083 0.20972 0.000001000.00000 48 D2 0.10487 0.19569 0.000001000.00000 49 D3 0.04985 0.18783 0.000001000.00000 50 D4 0.06389 0.17381 0.000001000.00000 51 D5 -0.01937 -0.01833 0.000001000.00000 52 D6 -0.00534 -0.03235 0.000001000.00000 53 D7 0.01678 0.14474 0.000001000.00000 54 D8 0.07695 0.02302 0.000001000.00000 55 D9 0.10325 0.18608 0.000001000.00000 56 D10 -0.08387 0.11515 0.000001000.00000 57 D11 -0.02369 -0.00657 0.000001000.00000 58 D12 0.00260 0.15649 0.000001000.00000 59 D13 -0.04575 0.04916 0.000001000.00000 60 D14 0.01443 -0.07257 0.000001000.00000 61 D15 0.04072 0.09049 0.000001000.00000 62 D16 0.03450 0.10332 0.000001000.00000 63 D17 0.01138 0.08118 0.000001000.00000 64 D18 -0.05679 -0.18615 0.000001000.00000 65 D19 0.02207 0.11338 0.000001000.00000 66 D20 -0.00105 0.09124 0.000001000.00000 67 D21 -0.06922 -0.17609 0.000001000.00000 68 D22 0.00034 0.23249 0.000001000.00000 69 D23 0.04308 0.18865 0.000001000.00000 70 D24 0.09903 0.14539 0.000001000.00000 71 D25 -0.09869 0.12282 0.000001000.00000 72 D26 -0.05595 0.07898 0.000001000.00000 73 D27 0.00000 0.03572 0.000001000.00000 74 D28 -0.04223 0.09177 0.000001000.00000 75 D29 0.00050 0.04793 0.000001000.00000 76 D30 0.05646 0.00466 0.000001000.00000 77 D31 -0.01793 0.07606 0.000001000.00000 78 D32 -0.00648 0.12099 0.000001000.00000 79 D33 0.07220 -0.07311 0.000001000.00000 80 D34 0.08366 -0.02818 0.000001000.00000 81 D35 0.00500 0.08557 0.000001000.00000 82 D36 0.01646 0.13050 0.000001000.00000 83 D37 -0.08850 0.19880 0.000001000.00000 84 D38 0.01965 -0.05362 0.000001000.00000 85 D39 -0.04936 0.18914 0.000001000.00000 86 D40 -0.10130 0.15533 0.000001000.00000 87 D41 0.00684 -0.09710 0.000001000.00000 88 D42 -0.06216 0.14566 0.000001000.00000 RFO step: Lambda0=4.588296295D-05 Lambda=-1.69237223D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03035050 RMS(Int)= 0.00099777 Iteration 2 RMS(Cart)= 0.00080844 RMS(Int)= 0.00045684 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00045683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63234 -0.00043 0.00000 -0.01760 -0.01781 2.61452 R2 5.95721 -0.00092 0.00000 -0.00432 -0.00395 5.95327 R3 2.03343 0.00014 0.00000 -0.00118 -0.00118 2.03225 R4 2.03053 0.00007 0.00000 -0.00118 -0.00118 2.02935 R5 2.62453 -0.00018 0.00000 -0.00183 -0.00192 2.62260 R6 2.03386 0.00008 0.00000 -0.00003 -0.00003 2.03382 R7 5.88321 0.00211 0.00000 0.13735 0.13724 6.02045 R8 2.03466 -0.00021 0.00000 -0.00231 -0.00231 2.03235 R9 2.03177 -0.00014 0.00000 -0.00321 -0.00321 2.02856 R10 2.63150 -0.00039 0.00000 -0.01389 -0.01397 2.61753 R11 2.03154 0.00003 0.00000 -0.00317 -0.00317 2.02836 R12 2.03433 0.00000 0.00000 -0.00212 -0.00212 2.03220 R13 2.63135 -0.00129 0.00000 -0.01089 -0.01111 2.62024 R14 2.03338 0.00002 0.00000 -0.00004 -0.00004 2.03334 R15 2.03137 -0.00006 0.00000 -0.00188 -0.00188 2.02949 R16 2.03379 -0.00002 0.00000 -0.00132 -0.00132 2.03248 A1 1.00452 0.00157 0.00000 0.01656 0.01668 1.02120 A2 2.06183 -0.00086 0.00000 0.02763 0.02697 2.08880 A3 2.06772 0.00080 0.00000 0.01441 0.01416 2.08187 A4 2.45626 -0.00004 0.00000 0.00928 0.00795 2.46421 A5 1.70779 -0.00048 0.00000 -0.04941 -0.04984 1.65795 A6 1.99166 -0.00007 0.00000 -0.00380 -0.00544 1.98622 A7 2.10793 -0.00067 0.00000 -0.00408 -0.00448 2.10345 A8 2.05426 0.00016 0.00000 0.01270 0.01177 2.06603 A9 2.05496 0.00065 0.00000 0.01416 0.01351 2.06847 A10 1.00758 0.00003 0.00000 -0.00578 -0.00568 1.00190 A11 2.07439 -0.00022 0.00000 -0.00576 -0.00618 2.06821 A12 2.06950 0.00019 0.00000 0.02040 0.02001 2.08951 A13 2.45019 0.00049 0.00000 -0.02502 -0.02484 2.42535 A14 1.72046 -0.00092 0.00000 -0.01076 -0.01106 1.70940 A15 1.97656 0.00036 0.00000 0.01781 0.01713 1.99369 A16 1.02211 0.00056 0.00000 -0.01324 -0.01344 1.00867 A17 1.68786 0.00010 0.00000 -0.01846 -0.01860 1.66926 A18 2.48544 -0.00077 0.00000 -0.03560 -0.03558 2.44986 A19 2.06331 0.00051 0.00000 0.01677 0.01575 2.07906 A20 2.07498 -0.00074 0.00000 0.00790 0.00745 2.08243 A21 1.97430 0.00042 0.00000 0.02546 0.02363 1.99794 A22 2.09827 0.00007 0.00000 0.00328 0.00204 2.10031 A23 2.06432 -0.00034 0.00000 0.00268 0.00252 2.06684 A24 2.05819 0.00051 0.00000 0.01343 0.01326 2.07145 A25 1.00643 -0.00010 0.00000 -0.00033 -0.00014 1.00629 A26 1.72598 -0.00055 0.00000 -0.03308 -0.03268 1.69330 A27 2.43532 0.00050 0.00000 0.01353 0.01340 2.44872 A28 2.06382 0.00084 0.00000 0.02404 0.02356 2.08737 A29 2.07690 -0.00032 0.00000 -0.00798 -0.00791 2.06899 A30 1.98313 -0.00009 0.00000 0.00721 0.00687 1.99000 D1 0.74079 0.00034 0.00000 0.03558 0.03556 0.77635 D2 -2.00988 -0.00022 0.00000 -0.03216 -0.03216 -2.04204 D3 3.08755 0.00081 0.00000 0.03859 0.03874 3.12629 D4 0.33688 0.00024 0.00000 -0.02914 -0.02898 0.30790 D5 -0.66863 0.00055 0.00000 0.10217 0.10263 -0.56600 D6 2.86389 -0.00002 0.00000 0.03443 0.03491 2.89880 D7 3.12757 0.00040 0.00000 -0.00174 -0.00190 3.12567 D8 1.06982 -0.00096 0.00000 -0.05145 -0.05136 1.01846 D9 -1.44238 -0.00046 0.00000 -0.02135 -0.02134 -1.46372 D10 1.45140 -0.00001 0.00000 -0.06213 -0.06218 1.38923 D11 -0.60635 -0.00138 0.00000 -0.11184 -0.11164 -0.71798 D12 -3.11855 -0.00087 0.00000 -0.08174 -0.08162 3.08302 D13 -1.08119 0.00137 0.00000 0.04447 0.04396 -1.03723 D14 -3.13894 0.00000 0.00000 -0.00524 -0.00550 3.13875 D15 0.63205 0.00051 0.00000 0.02486 0.02452 0.65656 D16 -0.75493 0.00056 0.00000 -0.03237 -0.03170 -0.78662 D17 -3.09040 -0.00010 0.00000 -0.00361 -0.00334 -3.09374 D18 0.67229 -0.00080 0.00000 -0.06518 -0.06522 0.60706 D19 1.99559 0.00102 0.00000 0.03507 0.03573 2.03132 D20 -0.33988 0.00035 0.00000 0.06384 0.06409 -0.27580 D21 -2.86038 -0.00035 0.00000 0.00226 0.00220 -2.85818 D22 3.13196 0.00018 0.00000 -0.02135 -0.02133 3.11063 D23 -1.07277 0.00061 0.00000 0.01303 0.01289 -1.05989 D24 1.42661 0.00041 0.00000 -0.03422 -0.03391 1.39270 D25 -1.44783 -0.00038 0.00000 -0.02545 -0.02554 -1.47337 D26 0.63062 0.00004 0.00000 0.00893 0.00868 0.63930 D27 3.13000 -0.00016 0.00000 -0.03831 -0.03812 3.09188 D28 1.06412 -0.00063 0.00000 -0.05357 -0.05360 1.01051 D29 -3.14062 -0.00021 0.00000 -0.01919 -0.01938 3.12318 D30 -0.64124 -0.00041 0.00000 -0.06644 -0.06618 -0.70742 D31 0.73593 0.00087 0.00000 0.04375 0.04340 0.77934 D32 -2.02598 0.00008 0.00000 -0.01571 -0.01587 -2.04186 D33 -0.66130 0.00073 0.00000 0.08912 0.08952 -0.57178 D34 2.85997 -0.00005 0.00000 0.02967 0.03025 2.89022 D35 3.11539 0.00027 0.00000 -0.00289 -0.00353 3.11186 D36 0.35347 -0.00052 0.00000 -0.06235 -0.06280 0.29067 D37 -0.73793 -0.00039 0.00000 -0.06323 -0.06340 -0.80133 D38 0.70001 -0.00179 0.00000 -0.12481 -0.12513 0.57488 D39 -3.05459 -0.00107 0.00000 -0.08215 -0.08216 -3.13675 D40 2.02529 0.00022 0.00000 -0.00626 -0.00626 2.01903 D41 -2.81996 -0.00118 0.00000 -0.06784 -0.06799 -2.88795 D42 -0.29137 -0.00047 0.00000 -0.02517 -0.02502 -0.31639 Item Value Threshold Converged? Maximum Force 0.002110 0.000450 NO RMS Force 0.000640 0.000300 NO Maximum Displacement 0.094461 0.001800 NO RMS Displacement 0.030432 0.001200 NO Predicted change in Energy=-9.326418D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.115663 -1.164763 -0.226225 2 6 0 -0.238393 -2.181599 0.106401 3 6 0 1.069224 -1.893107 0.471040 4 6 0 -0.354038 -0.532540 -2.033565 5 6 0 0.939360 -0.212060 -1.655385 6 6 0 1.838787 -1.212197 -1.318732 7 1 0 -2.121864 -1.404584 -0.520463 8 1 0 -0.475669 -3.184116 -0.205013 9 1 0 1.145947 0.795813 -1.340299 10 1 0 1.781373 -2.164936 -1.811054 11 1 0 2.834347 -0.930516 -1.024956 12 1 0 -1.021256 -0.210494 0.257191 13 1 0 1.736012 -2.710685 0.679863 14 1 0 1.282290 -0.998419 1.024633 15 1 0 -0.531265 -1.448363 -2.564569 16 1 0 -1.046091 0.257491 -2.264620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383546 0.000000 3 C 2.406324 1.387823 0.000000 4 C 2.060644 2.704113 3.185885 0.000000 5 C 2.678294 2.893109 2.713756 1.385137 0.000000 6 C 3.150332 2.699152 2.063770 2.404454 1.386571 7 H 1.075421 2.131706 3.377095 2.484984 3.475810 8 H 2.118449 1.076252 2.123781 3.223236 3.597083 9 H 3.193728 3.588081 3.243012 2.120163 1.075995 10 H 3.450340 2.785026 2.406034 2.697074 2.132357 11 H 4.036758 3.505268 2.506041 3.367710 2.122403 12 H 1.073888 2.126234 2.692030 2.407583 2.738972 13 H 3.367925 2.122985 1.075475 4.058979 3.511576 14 H 2.709704 2.134372 1.073466 3.499598 2.813976 15 H 2.426891 2.785227 3.460388 1.073363 2.125511 16 H 2.486504 3.496181 4.072281 1.075395 2.129240 6 7 8 9 10 6 C 0.000000 7 H 4.044873 0.000000 8 H 3.238139 2.444627 0.000000 9 H 2.124287 4.023986 4.445037 0.000000 10 H 1.073960 4.180792 2.951667 3.064541 0.000000 11 H 1.075541 5.004325 4.087447 2.435231 1.802913 12 H 3.415668 1.800537 3.058386 2.874265 3.994022 13 H 2.500082 4.246161 2.428718 4.089592 2.550405 14 H 2.418005 3.760393 3.062633 2.971660 3.106601 15 H 2.687942 2.590423 2.929749 3.057483 2.535657 16 H 3.373012 2.638535 4.051176 2.439097 3.750791 11 12 13 14 15 11 H 0.000000 12 H 4.126500 0.000000 13 H 2.698471 3.745949 0.000000 14 H 2.571829 2.552668 1.804601 0.000000 15 H 3.737100 3.120055 4.154556 4.046455 0.000000 16 H 4.243339 2.564987 5.021966 4.221120 1.806919 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 -0.856645 -1.290526 -0.270228 2 6 0 -1.412414 -0.150923 0.283507 3 6 0 -1.128413 1.100274 -0.245549 4 6 0 1.121543 -1.094942 0.272705 5 6 0 1.408694 0.138161 -0.289084 6 6 0 0.866013 1.295764 0.247602 7 1 0 -1.074685 -2.252037 0.159289 8 1 0 -1.808196 -0.208478 1.282688 9 1 0 1.795209 0.166103 -1.292872 10 1 0 0.692567 1.359322 1.305555 11 1 0 1.104602 2.237333 -0.214254 12 1 0 -0.664108 -1.321190 -1.326270 13 1 0 -1.542088 1.967597 0.237433 14 1 0 -0.986699 1.210913 -1.303852 15 1 0 0.961647 -1.161879 1.331979 16 1 0 1.529083 -1.984524 -0.173420 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6058143 3.9419688 2.4462989 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0216803820 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987216 -0.002139 -0.001796 -0.159362 Ang= -18.34 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618790142 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003194373 0.002921065 -0.003261556 2 6 0.000857278 0.000612669 0.001490829 3 6 0.001622127 -0.000544338 -0.003907817 4 6 -0.001849964 0.000487236 0.004025964 5 6 0.000098661 -0.002176594 -0.002449900 6 6 0.002011354 -0.000409845 0.003374304 7 1 -0.000017184 -0.000642959 -0.000188977 8 1 0.000542757 0.000489026 -0.000152943 9 1 0.000334521 -0.000538999 0.000034280 10 1 -0.000251620 0.001018557 -0.001227822 11 1 0.000246799 -0.001211318 0.001559769 12 1 -0.000095260 -0.000569028 0.000868830 13 1 0.001227142 0.000637696 0.000175119 14 1 -0.000776365 0.000167076 -0.000016558 15 1 -0.000376645 0.000016424 -0.000093865 16 1 -0.000379226 -0.000256668 -0.000229658 ------------------------------------------------------------------- Cartesian Forces: Max 0.004025964 RMS 0.001508155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003951008 RMS 0.001188872 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06979 0.00947 0.01357 0.01887 0.02250 Eigenvalues --- 0.02402 0.02447 0.02777 0.02841 0.03185 Eigenvalues --- 0.03684 0.04121 0.04983 0.06313 0.06410 Eigenvalues --- 0.08103 0.08789 0.09050 0.09609 0.11402 Eigenvalues --- 0.11962 0.12612 0.13581 0.15222 0.15279 Eigenvalues --- 0.15335 0.18973 0.29128 0.34346 0.34361 Eigenvalues --- 0.34433 0.34439 0.34448 0.34504 0.34535 Eigenvalues --- 0.34542 0.34599 0.34682 0.42583 0.43672 Eigenvalues --- 0.51668 0.553681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D22 R7 A10 D1 D2 1 0.23309 0.21384 -0.20480 0.20409 0.19564 D37 D18 D3 D21 D9 1 0.19020 -0.18825 0.18390 -0.18316 0.18311 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02096 0.11789 -0.00073 -0.06979 2 R2 -0.62844 0.00326 -0.00012 0.00947 3 R3 0.00114 0.00261 0.00183 0.01357 4 R4 0.00058 -0.00085 0.00167 0.01887 5 R5 -0.02525 -0.07610 0.00045 0.02250 6 R6 -0.00065 -0.00204 -0.00029 0.02402 7 R7 0.65799 0.21384 -0.00058 0.02447 8 R8 -0.00234 -0.00228 -0.00005 0.02777 9 R9 -0.00251 -0.00321 0.00168 0.02841 10 R10 -0.02586 0.08153 -0.00022 0.03185 11 R11 -0.00251 -0.00226 -0.00016 0.03684 12 R12 -0.00234 0.00215 0.00136 0.04121 13 R13 0.02118 -0.12480 -0.00002 0.04983 14 R14 -0.00066 -0.00189 -0.00163 0.06313 15 R15 0.00058 -0.00602 -0.00016 0.06410 16 R16 0.00115 -0.00140 -0.00211 0.08103 17 A1 0.06700 0.14221 0.00186 0.08789 18 A2 0.00403 -0.09610 0.00054 0.09050 19 A3 -0.01667 -0.00030 -0.00069 0.09609 20 A4 -0.04329 -0.06452 -0.00013 0.11402 21 A5 0.03527 0.10293 0.00051 0.11962 22 A6 -0.01925 -0.01341 -0.00006 0.12612 23 A7 -0.00216 0.06339 -0.00049 0.13581 24 A8 0.00159 -0.03922 -0.00075 0.15222 25 A9 -0.00224 -0.02051 0.00031 0.15279 26 A10 -0.08521 -0.20480 0.00017 0.15335 27 A11 0.00580 0.10431 0.00136 0.18973 28 A12 0.01135 0.01914 0.00611 0.29128 29 A13 0.03323 0.08698 0.00015 0.34346 30 A14 -0.01956 -0.10469 0.00020 0.34361 31 A15 0.01634 0.01188 0.00033 0.34433 32 A16 -0.08433 0.17718 0.00009 0.34439 33 A17 -0.01971 0.03648 0.00011 0.34448 34 A18 0.03389 -0.05056 -0.00015 0.34504 35 A19 0.00813 0.00794 0.00025 0.34535 36 A20 0.00753 -0.09234 -0.00005 0.34542 37 A21 0.01672 -0.00086 0.00007 0.34599 38 A22 -0.00544 0.01899 -0.00107 0.34682 39 A23 -0.00039 -0.01560 0.00604 0.42583 40 A24 0.00316 -0.01447 -0.00070 0.43672 41 A25 0.05901 -0.11551 0.00471 0.51668 42 A26 0.04019 -0.12264 0.00024 0.55368 43 A27 -0.04077 0.06426 0.000001000.00000 44 A28 -0.01563 0.00901 0.000001000.00000 45 A29 0.00005 0.11516 0.000001000.00000 46 A30 -0.01769 0.00100 0.000001000.00000 47 D1 0.09505 0.20409 0.000001000.00000 48 D2 0.10517 0.19564 0.000001000.00000 49 D3 0.05552 0.18390 0.000001000.00000 50 D4 0.06563 0.17545 0.000001000.00000 51 D5 -0.01422 -0.03981 0.000001000.00000 52 D6 -0.00411 -0.04826 0.000001000.00000 53 D7 0.01614 0.15681 0.000001000.00000 54 D8 0.07543 0.03763 0.000001000.00000 55 D9 0.10317 0.18311 0.000001000.00000 56 D10 -0.08598 0.12385 0.000001000.00000 57 D11 -0.02669 0.00467 0.000001000.00000 58 D12 0.00105 0.15015 0.000001000.00000 59 D13 -0.04564 0.04925 0.000001000.00000 60 D14 0.01365 -0.06994 0.000001000.00000 61 D15 0.04139 0.07555 0.000001000.00000 62 D16 0.03569 0.11230 0.000001000.00000 63 D17 0.01113 0.07827 0.000001000.00000 64 D18 -0.05891 -0.18825 0.000001000.00000 65 D19 0.02626 0.11740 0.000001000.00000 66 D20 0.00170 0.08336 0.000001000.00000 67 D21 -0.06834 -0.18316 0.000001000.00000 68 D22 -0.00036 0.23309 0.000001000.00000 69 D23 0.04505 0.17130 0.000001000.00000 70 D24 0.09792 0.16105 0.000001000.00000 71 D25 -0.09923 0.13668 0.000001000.00000 72 D26 -0.05382 0.07489 0.000001000.00000 73 D27 -0.00095 0.06464 0.000001000.00000 74 D28 -0.04504 0.09750 0.000001000.00000 75 D29 0.00037 0.03571 0.000001000.00000 76 D30 0.05323 0.02545 0.000001000.00000 77 D31 -0.01908 0.09380 0.000001000.00000 78 D32 -0.01035 0.13521 0.000001000.00000 79 D33 0.07436 -0.07646 0.000001000.00000 80 D34 0.08309 -0.03505 0.000001000.00000 81 D35 0.00412 0.09536 0.000001000.00000 82 D36 0.01285 0.13677 0.000001000.00000 83 D37 -0.09464 0.19020 0.000001000.00000 84 D38 0.01407 -0.06679 0.000001000.00000 85 D39 -0.05463 0.17143 0.000001000.00000 86 D40 -0.10404 0.14850 0.000001000.00000 87 D41 0.00467 -0.10849 0.000001000.00000 88 D42 -0.06403 0.12973 0.000001000.00000 RFO step: Lambda0=7.622090714D-06 Lambda=-9.62747327D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01764880 RMS(Int)= 0.00023998 Iteration 2 RMS(Cart)= 0.00017269 RMS(Int)= 0.00010735 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61452 0.00339 0.00000 0.01076 0.01070 2.62523 R2 5.95327 -0.00135 0.00000 -0.01203 -0.01192 5.94134 R3 2.03225 0.00021 0.00000 0.00118 0.00118 2.03343 R4 2.02935 -0.00012 0.00000 0.00036 0.00036 2.02971 R5 2.62260 0.00225 0.00000 0.00295 0.00289 2.62549 R6 2.03382 -0.00053 0.00000 -0.00077 -0.00077 2.03305 R7 6.02045 -0.00395 0.00000 -0.07340 -0.07340 5.94705 R8 2.03235 0.00031 0.00000 0.00120 0.00120 2.03355 R9 2.02856 -0.00002 0.00000 0.00116 0.00116 2.02972 R10 2.61753 0.00258 0.00000 0.00775 0.00769 2.62522 R11 2.02836 0.00009 0.00000 0.00159 0.00159 2.02995 R12 2.03220 0.00010 0.00000 0.00110 0.00110 2.03330 R13 2.62024 0.00207 0.00000 0.00575 0.00569 2.62593 R14 2.03334 -0.00043 0.00000 -0.00070 -0.00070 2.03263 R15 2.02949 -0.00033 0.00000 0.00013 0.00013 2.02962 R16 2.03248 0.00034 0.00000 0.00120 0.00120 2.03368 A1 1.02120 -0.00335 0.00000 -0.01209 -0.01205 1.00915 A2 2.08880 0.00216 0.00000 -0.00730 -0.00742 2.08137 A3 2.08187 -0.00093 0.00000 -0.00806 -0.00804 2.07383 A4 2.46421 0.00079 0.00000 -0.00270 -0.00298 2.46123 A5 1.65795 0.00072 0.00000 0.02581 0.02570 1.68365 A6 1.98622 -0.00059 0.00000 0.00052 0.00018 1.98640 A7 2.10345 0.00161 0.00000 0.00065 0.00048 2.10393 A8 2.06603 -0.00042 0.00000 -0.00369 -0.00384 2.06219 A9 2.06847 -0.00136 0.00000 -0.00543 -0.00551 2.06296 A10 1.00190 -0.00181 0.00000 0.00227 0.00221 1.00411 A11 2.06821 0.00139 0.00000 0.00781 0.00773 2.07594 A12 2.08951 -0.00055 0.00000 -0.01224 -0.01233 2.07719 A13 2.42535 0.00051 0.00000 0.01491 0.01493 2.44027 A14 1.70940 0.00014 0.00000 0.00025 0.00021 1.70961 A15 1.99369 -0.00035 0.00000 -0.00795 -0.00804 1.98565 A16 1.00867 -0.00284 0.00000 -0.00352 -0.00357 1.00510 A17 1.66926 0.00046 0.00000 0.01347 0.01335 1.68261 A18 2.44986 0.00095 0.00000 0.01574 0.01565 2.46551 A19 2.07906 -0.00057 0.00000 -0.00786 -0.00799 2.07107 A20 2.08243 0.00215 0.00000 -0.00206 -0.00200 2.08043 A21 1.99794 -0.00092 0.00000 -0.00908 -0.00960 1.98834 A22 2.10031 0.00176 0.00000 0.00262 0.00237 2.10268 A23 2.06684 -0.00059 0.00000 -0.00301 -0.00305 2.06380 A24 2.07145 -0.00139 0.00000 -0.00689 -0.00691 2.06453 A25 1.00629 -0.00210 0.00000 -0.00503 -0.00500 1.00129 A26 1.69330 0.00034 0.00000 0.01388 0.01385 1.70715 A27 2.44872 0.00018 0.00000 -0.00166 -0.00165 2.44707 A28 2.08737 -0.00101 0.00000 -0.01181 -0.01186 2.07552 A29 2.06899 0.00178 0.00000 0.00355 0.00355 2.07254 A30 1.99000 -0.00022 0.00000 -0.00222 -0.00234 1.98766 D1 0.77635 -0.00117 0.00000 -0.01889 -0.01887 0.75748 D2 -2.04204 -0.00032 0.00000 0.01147 0.01149 -2.03055 D3 3.12629 -0.00153 0.00000 -0.02229 -0.02227 3.10402 D4 0.30790 -0.00068 0.00000 0.00807 0.00809 0.31599 D5 -0.56600 -0.00046 0.00000 -0.05181 -0.05170 -0.61770 D6 2.89880 0.00039 0.00000 -0.02145 -0.02134 2.87746 D7 3.12567 -0.00024 0.00000 0.00412 0.00411 3.12978 D8 1.01846 0.00072 0.00000 0.02640 0.02646 1.04492 D9 -1.46372 0.00021 0.00000 0.00505 0.00507 -1.45865 D10 1.38923 0.00041 0.00000 0.02904 0.02903 1.41826 D11 -0.71798 0.00137 0.00000 0.05132 0.05138 -0.66660 D12 3.08302 0.00086 0.00000 0.02997 0.02999 3.11301 D13 -1.03723 -0.00093 0.00000 -0.01944 -0.01957 -1.05680 D14 3.13875 0.00003 0.00000 0.00285 0.00278 3.14153 D15 0.65656 -0.00048 0.00000 -0.01851 -0.01861 0.63796 D16 -0.78662 0.00045 0.00000 0.01618 0.01632 -0.77030 D17 -3.09374 0.00064 0.00000 0.00089 0.00091 -3.09283 D18 0.60706 -0.00019 0.00000 0.02730 0.02729 0.63436 D19 2.03132 -0.00023 0.00000 -0.01390 -0.01375 2.01757 D20 -0.27580 -0.00004 0.00000 -0.02920 -0.02916 -0.30496 D21 -2.85818 -0.00087 0.00000 -0.00278 -0.00278 -2.86095 D22 3.11063 0.00023 0.00000 0.00863 0.00856 3.11919 D23 -1.05989 -0.00002 0.00000 -0.00907 -0.00918 -1.06907 D24 1.39270 0.00036 0.00000 0.02317 0.02325 1.41595 D25 -1.47337 0.00025 0.00000 0.01618 0.01614 -1.45723 D26 0.63930 0.00000 0.00000 -0.00152 -0.00160 0.63770 D27 3.09188 0.00038 0.00000 0.03072 0.03083 3.12272 D28 1.01051 0.00060 0.00000 0.02403 0.02399 1.03450 D29 3.12318 0.00035 0.00000 0.00634 0.00625 3.12943 D30 -0.70742 0.00074 0.00000 0.03857 0.03868 -0.66874 D31 0.77934 -0.00122 0.00000 -0.01535 -0.01543 0.76391 D32 -2.04186 -0.00018 0.00000 0.01130 0.01129 -2.03057 D33 -0.57178 -0.00027 0.00000 -0.03748 -0.03737 -0.60914 D34 2.89022 0.00077 0.00000 -0.01083 -0.01065 2.87956 D35 3.11186 -0.00130 0.00000 0.00352 0.00335 3.11521 D36 0.29067 -0.00026 0.00000 0.03018 0.03006 0.32073 D37 -0.80133 0.00093 0.00000 0.02349 0.02353 -0.77780 D38 0.57488 0.00069 0.00000 0.04800 0.04798 0.62286 D39 -3.13675 0.00166 0.00000 0.02746 0.02751 -3.10924 D40 2.01903 0.00003 0.00000 -0.00253 -0.00249 2.01653 D41 -2.88795 -0.00021 0.00000 0.02199 0.02195 -2.86599 D42 -0.31639 0.00076 0.00000 0.00145 0.00149 -0.31490 Item Value Threshold Converged? Maximum Force 0.003951 0.000450 NO RMS Force 0.001189 0.000300 NO Maximum Displacement 0.046470 0.001800 NO RMS Displacement 0.017641 0.001200 NO Predicted change in Energy=-4.930218D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.119873 -1.155611 -0.239680 2 6 0 -0.235756 -2.171379 0.101579 3 6 0 1.077636 -1.877934 0.446814 4 6 0 -0.363122 -0.538440 -2.009575 5 6 0 0.941546 -0.224869 -1.649829 6 6 0 1.837763 -1.228790 -1.303594 7 1 0 -2.122392 -1.409036 -0.537347 8 1 0 -0.466176 -3.173018 -0.216324 9 1 0 1.154252 0.780350 -1.331619 10 1 0 1.785308 -2.171227 -1.816036 11 1 0 2.832677 -0.952469 -1.000365 12 1 0 -1.043277 -0.210979 0.265733 13 1 0 1.752722 -2.687700 0.662576 14 1 0 1.282116 -0.983405 1.005078 15 1 0 -0.543483 -1.447341 -2.552977 16 1 0 -1.046841 0.256772 -2.250188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389210 0.000000 3 C 2.412897 1.389350 0.000000 4 C 2.021411 2.672019 3.147043 0.000000 5 C 2.665380 2.870953 2.673399 1.389209 0.000000 6 C 3.144023 2.676278 2.015715 2.412237 1.389584 7 H 1.076045 2.132789 3.380624 2.453655 3.468081 8 H 2.120801 1.075843 2.121403 3.188632 3.567661 9 H 3.179925 3.563549 3.199245 2.121616 1.075624 10 H 3.457810 2.786028 2.388998 2.705403 2.127879 11 H 4.030206 3.480704 2.455805 3.376841 2.127812 12 H 1.074076 2.126547 2.703665 2.397263 2.758458 13 H 3.378337 2.129635 1.076110 4.029455 3.474300 14 H 2.710835 2.128738 1.074083 3.463082 2.782067 15 H 2.401807 2.768681 3.436886 1.074205 2.124953 16 H 2.458109 3.476289 4.042795 1.075978 2.132156 6 7 8 9 10 6 C 0.000000 7 H 4.037630 0.000000 8 H 3.204733 2.440848 0.000000 9 H 2.122408 4.020034 4.415743 0.000000 10 H 1.074028 4.181639 2.938000 3.056910 0.000000 11 H 1.076176 4.997554 4.053145 2.435056 1.802130 12 H 3.434985 1.801323 3.055994 2.891954 4.022093 13 H 2.449790 4.253387 2.435468 4.045040 2.532059 14 H 2.387242 3.761769 3.056592 2.930415 3.102065 15 H 2.697973 2.560700 2.905836 3.055590 2.547619 16 H 3.379923 2.620219 4.029545 2.441867 3.755628 11 12 13 14 15 11 H 0.000000 12 H 4.144373 0.000000 13 H 2.634900 3.756227 0.000000 14 H 2.535152 2.559439 1.800943 0.000000 15 H 3.748861 3.118254 4.141356 4.025892 0.000000 16 H 4.251468 2.559035 4.999166 4.190326 1.802513 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 -0.955837 -1.219004 -0.265797 2 6 0 -1.409936 -0.024004 0.277962 3 6 0 -0.994788 1.193505 -0.247030 4 6 0 0.993852 -1.190781 0.267135 5 6 0 1.405568 0.017017 -0.282059 6 6 0 0.958869 1.221131 0.248521 7 1 0 -1.263059 -2.149425 0.178956 8 1 0 -1.801514 -0.038569 1.279907 9 1 0 1.791895 0.014393 -1.285907 10 1 0 0.814124 1.299111 1.309889 11 1 0 1.271267 2.139598 -0.217289 12 1 0 -0.795196 -1.277404 -1.326185 13 1 0 -1.326437 2.103268 0.222389 14 1 0 -0.850381 1.281373 -1.307728 15 1 0 0.840084 -1.248306 1.328721 16 1 0 1.332841 -2.111215 -0.175152 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5876416 4.0468194 2.4774114 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8792730706 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998991 0.000879 0.000984 0.044897 Ang= 5.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724649. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619266510 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034915 -0.001023666 -0.000034237 2 6 -0.001300425 -0.000352793 0.000320893 3 6 0.000890443 0.000018054 -0.000364270 4 6 0.001474777 0.000868417 0.000664584 5 6 -0.000206803 0.000185756 -0.002176416 6 6 -0.000077891 0.000732979 0.000503513 7 1 0.000100808 -0.000386090 0.000323309 8 1 0.000066071 0.000019679 -0.000112851 9 1 0.000069301 0.000077406 0.000053030 10 1 -0.000026965 -0.000061595 -0.000207055 11 1 -0.000021585 -0.000429945 0.000160940 12 1 -0.000034774 0.000239253 -0.000220227 13 1 -0.000226897 -0.000008120 0.000441544 14 1 -0.000219464 0.000152911 0.000115339 15 1 -0.000537680 -0.000076541 0.000294939 16 1 0.000085999 0.000044295 0.000236966 ------------------------------------------------------------------- Cartesian Forces: Max 0.002176416 RMS 0.000546116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001459696 RMS 0.000361705 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07032 0.00934 0.01030 0.02085 0.02241 Eigenvalues --- 0.02359 0.02436 0.02729 0.03065 0.03194 Eigenvalues --- 0.03721 0.04110 0.05027 0.06298 0.06640 Eigenvalues --- 0.08387 0.08780 0.09092 0.09687 0.11364 Eigenvalues --- 0.11947 0.12590 0.13665 0.15135 0.15154 Eigenvalues --- 0.15470 0.18968 0.29368 0.34347 0.34361 Eigenvalues --- 0.34434 0.34440 0.34448 0.34504 0.34536 Eigenvalues --- 0.34543 0.34599 0.34692 0.42941 0.43690 Eigenvalues --- 0.51838 0.554671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D22 R7 A10 D1 D37 1 0.23590 0.20729 -0.19889 0.19770 0.19602 D2 D9 D21 D18 A16 1 0.19479 0.18226 -0.18061 -0.17981 0.17765 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02106 0.11619 0.00037 -0.07032 2 R2 -0.63205 0.00343 0.00016 0.00934 3 R3 0.00111 0.00260 0.00067 0.01030 4 R4 0.00052 -0.00046 0.00044 0.02085 5 R5 -0.02499 -0.07462 0.00003 0.02241 6 R6 -0.00073 -0.00211 -0.00012 0.02359 7 R7 0.65613 0.20729 -0.00005 0.02436 8 R8 -0.00238 -0.00230 0.00031 0.02729 9 R9 -0.00256 -0.00263 0.00063 0.03065 10 R10 -0.02550 0.07928 0.00004 0.03194 11 R11 -0.00255 -0.00199 0.00030 0.03721 12 R12 -0.00239 0.00211 0.00009 0.04110 13 R13 0.02104 -0.12467 0.00010 0.05027 14 R14 -0.00074 -0.00165 -0.00026 0.06298 15 R15 0.00052 -0.00557 0.00097 0.06640 16 R16 0.00112 -0.00145 0.00136 0.08387 17 A1 0.06548 0.14243 -0.00009 0.08780 18 A2 0.00383 -0.10048 0.00026 0.09092 19 A3 -0.01845 -0.00256 0.00074 0.09687 20 A4 -0.04199 -0.06524 -0.00011 0.11364 21 A5 0.03730 0.10705 -0.00011 0.11947 22 A6 -0.01926 -0.01541 0.00000 0.12590 23 A7 -0.00217 0.06236 -0.00086 0.13665 24 A8 0.00199 -0.03940 -0.00005 0.15135 25 A9 -0.00334 -0.02055 0.00000 0.15154 26 A10 -0.08458 -0.19889 -0.00022 0.15470 27 A11 0.00671 0.10387 0.00050 0.18968 28 A12 0.01156 0.02045 -0.00061 0.29368 29 A13 0.03335 0.09351 -0.00009 0.34347 30 A14 -0.02042 -0.11001 0.00005 0.34361 31 A15 0.01643 0.01232 -0.00006 0.34434 32 A16 -0.08349 0.17765 -0.00007 0.34440 33 A17 -0.02062 0.03916 -0.00001 0.34448 34 A18 0.03319 -0.04834 0.00017 0.34504 35 A19 0.00894 0.00702 -0.00005 0.34536 36 A20 0.00895 -0.09800 -0.00013 0.34543 37 A21 0.01647 -0.00278 -0.00007 0.34599 38 A22 -0.00569 0.01946 0.00018 0.34692 39 A23 -0.00121 -0.01681 -0.00118 0.42941 40 A24 0.00358 -0.01684 -0.00064 0.43690 41 A25 0.05786 -0.11188 -0.00105 0.51838 42 A26 0.04157 -0.12476 0.00147 0.55467 43 A27 -0.04015 0.06840 0.000001000.00000 44 A28 -0.01723 0.01143 0.000001000.00000 45 A29 0.00089 0.11187 0.000001000.00000 46 A30 -0.01820 0.00261 0.000001000.00000 47 D1 0.09337 0.19770 0.000001000.00000 48 D2 0.10511 0.19479 0.000001000.00000 49 D3 0.05295 0.17705 0.000001000.00000 50 D4 0.06469 0.17414 0.000001000.00000 51 D5 -0.01633 -0.04812 0.000001000.00000 52 D6 -0.00459 -0.05103 0.000001000.00000 53 D7 0.01639 0.15921 0.000001000.00000 54 D8 0.07629 0.04054 0.000001000.00000 55 D9 0.10314 0.18226 0.000001000.00000 56 D10 -0.08517 0.13040 0.000001000.00000 57 D11 -0.02526 0.01173 0.000001000.00000 58 D12 0.00158 0.15345 0.000001000.00000 59 D13 -0.04585 0.05194 0.000001000.00000 60 D14 0.01406 -0.06673 0.000001000.00000 61 D15 0.04090 0.07499 0.000001000.00000 62 D16 0.03512 0.11810 0.000001000.00000 63 D17 0.01132 0.07527 0.000001000.00000 64 D18 -0.05780 -0.17981 0.000001000.00000 65 D19 0.02443 0.11729 0.000001000.00000 66 D20 0.00062 0.07446 0.000001000.00000 67 D21 -0.06849 -0.18061 0.000001000.00000 68 D22 -0.00015 0.23590 0.000001000.00000 69 D23 0.04426 0.17604 0.000001000.00000 70 D24 0.09862 0.16795 0.000001000.00000 71 D25 -0.09899 0.13915 0.000001000.00000 72 D26 -0.05459 0.07929 0.000001000.00000 73 D27 -0.00023 0.07120 0.000001000.00000 74 D28 -0.04416 0.10008 0.000001000.00000 75 D29 0.00025 0.04023 0.000001000.00000 76 D30 0.05461 0.03214 0.000001000.00000 77 D31 -0.01873 0.08772 0.000001000.00000 78 D32 -0.00881 0.13676 0.000001000.00000 79 D33 0.07342 -0.08219 0.000001000.00000 80 D34 0.08333 -0.03315 0.000001000.00000 81 D35 0.00472 0.09131 0.000001000.00000 82 D36 0.01463 0.14036 0.000001000.00000 83 D37 -0.09226 0.19602 0.000001000.00000 84 D38 0.01605 -0.05764 0.000001000.00000 85 D39 -0.05246 0.17120 0.000001000.00000 86 D40 -0.10311 0.14697 0.000001000.00000 87 D41 0.00520 -0.10670 0.000001000.00000 88 D42 -0.06331 0.12215 0.000001000.00000 RFO step: Lambda0=1.972563683D-06 Lambda=-1.37611203D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01050453 RMS(Int)= 0.00007728 Iteration 2 RMS(Cart)= 0.00008631 RMS(Int)= 0.00003018 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62523 -0.00099 0.00000 -0.00266 -0.00268 2.62254 R2 5.94134 0.00086 0.00000 0.00887 0.00889 5.95023 R3 2.03343 -0.00009 0.00000 -0.00018 -0.00018 2.03325 R4 2.02971 0.00010 0.00000 0.00062 0.00062 2.03033 R5 2.62549 0.00049 0.00000 0.00216 0.00215 2.62764 R6 2.03305 0.00000 0.00000 0.00042 0.00042 2.03347 R7 5.94705 0.00061 0.00000 -0.01386 -0.01384 5.93320 R8 2.03355 -0.00005 0.00000 0.00012 0.00012 2.03367 R9 2.02972 0.00015 0.00000 0.00103 0.00103 2.03075 R10 2.62522 -0.00146 0.00000 -0.00215 -0.00216 2.62306 R11 2.02995 0.00001 0.00000 0.00057 0.00057 2.03053 R12 2.03330 -0.00007 0.00000 0.00013 0.00013 2.03343 R13 2.62593 -0.00025 0.00000 0.00325 0.00323 2.62916 R14 2.03263 0.00010 0.00000 0.00065 0.00065 2.03329 R15 2.02962 0.00015 0.00000 0.00103 0.00103 2.03065 R16 2.03368 -0.00009 0.00000 -0.00017 -0.00017 2.03350 A1 1.00915 0.00047 0.00000 0.00121 0.00119 1.01034 A2 2.08137 -0.00031 0.00000 -0.00905 -0.00903 2.07234 A3 2.07383 0.00007 0.00000 0.00411 0.00411 2.07794 A4 2.46123 0.00010 0.00000 0.00112 0.00109 2.46232 A5 1.68365 -0.00024 0.00000 0.00253 0.00255 1.68620 A6 1.98640 0.00009 0.00000 0.00157 0.00154 1.98794 A7 2.10393 0.00009 0.00000 0.00043 0.00039 2.10432 A8 2.06219 -0.00003 0.00000 -0.00267 -0.00270 2.05950 A9 2.06296 -0.00010 0.00000 -0.00159 -0.00160 2.06137 A10 1.00411 0.00070 0.00000 0.01187 0.01190 1.01601 A11 2.07594 -0.00056 0.00000 -0.00889 -0.00900 2.06694 A12 2.07719 0.00012 0.00000 -0.00128 -0.00136 2.07582 A13 2.44027 0.00029 0.00000 0.00979 0.00986 2.45013 A14 1.70961 -0.00038 0.00000 0.00004 0.00001 1.70962 A15 1.98565 0.00014 0.00000 -0.00325 -0.00337 1.98228 A16 1.00510 0.00068 0.00000 0.00597 0.00593 1.01103 A17 1.68261 -0.00033 0.00000 -0.00010 -0.00010 1.68250 A18 2.46551 -0.00005 0.00000 0.00490 0.00493 2.47043 A19 2.07107 0.00018 0.00000 0.00473 0.00473 2.07580 A20 2.08043 -0.00036 0.00000 -0.00508 -0.00508 2.07535 A21 1.98834 0.00013 0.00000 -0.00381 -0.00383 1.98451 A22 2.10268 -0.00005 0.00000 0.00070 0.00062 2.10330 A23 2.06380 0.00000 0.00000 -0.00255 -0.00256 2.06123 A24 2.06453 -0.00008 0.00000 -0.00276 -0.00277 2.06176 A25 1.00129 0.00089 0.00000 0.01118 0.01116 1.01245 A26 1.70715 -0.00048 0.00000 0.00237 0.00238 1.70953 A27 2.44707 0.00016 0.00000 0.00181 0.00184 2.44891 A28 2.07552 0.00007 0.00000 0.00075 0.00068 2.07619 A29 2.07254 -0.00047 0.00000 -0.00764 -0.00765 2.06489 A30 1.98766 0.00016 0.00000 -0.00200 -0.00204 1.98561 D1 0.75748 -0.00023 0.00000 -0.01611 -0.01609 0.74139 D2 -2.03055 -0.00010 0.00000 -0.00371 -0.00369 -2.03424 D3 3.10402 0.00008 0.00000 -0.01157 -0.01157 3.09245 D4 0.31599 0.00020 0.00000 0.00083 0.00083 0.31682 D5 -0.61770 -0.00016 0.00000 -0.01732 -0.01730 -0.63500 D6 2.87746 -0.00004 0.00000 -0.00492 -0.00490 2.87256 D7 3.12978 0.00012 0.00000 -0.00115 -0.00117 3.12861 D8 1.04492 -0.00009 0.00000 0.00179 0.00177 1.04668 D9 -1.45865 0.00027 0.00000 -0.00194 -0.00195 -1.46060 D10 1.41826 0.00014 0.00000 0.01293 0.01294 1.43120 D11 -0.66660 -0.00008 0.00000 0.01587 0.01587 -0.65073 D12 3.11301 0.00029 0.00000 0.01214 0.01215 3.12517 D13 -1.05680 0.00026 0.00000 0.00184 0.00182 -1.05497 D14 3.14153 0.00005 0.00000 0.00477 0.00476 -3.13690 D15 0.63796 0.00041 0.00000 0.00105 0.00104 0.63900 D16 -0.77030 0.00032 0.00000 0.01225 0.01228 -0.75803 D17 -3.09283 -0.00034 0.00000 -0.00453 -0.00446 -3.09730 D18 0.63436 0.00018 0.00000 0.02119 0.02118 0.65554 D19 2.01757 0.00022 0.00000 -0.00037 -0.00035 2.01722 D20 -0.30496 -0.00045 0.00000 -0.01715 -0.01709 -0.32205 D21 -2.86095 0.00007 0.00000 0.00857 0.00855 -2.85240 D22 3.11919 0.00036 0.00000 0.00411 0.00409 3.12328 D23 -1.06907 0.00063 0.00000 0.00847 0.00846 -1.06060 D24 1.41595 0.00014 0.00000 0.00789 0.00789 1.42385 D25 -1.45723 0.00007 0.00000 -0.00187 -0.00188 -1.45911 D26 0.63770 0.00035 0.00000 0.00249 0.00249 0.64018 D27 3.12272 -0.00015 0.00000 0.00191 0.00192 3.12464 D28 1.03450 0.00010 0.00000 0.00803 0.00802 1.04253 D29 3.12943 0.00038 0.00000 0.01239 0.01239 -3.14136 D30 -0.66874 -0.00012 0.00000 0.01182 0.01183 -0.65691 D31 0.76391 -0.00049 0.00000 -0.01788 -0.01788 0.74603 D32 -2.03057 -0.00006 0.00000 -0.00252 -0.00251 -2.03308 D33 -0.60914 -0.00038 0.00000 -0.01825 -0.01825 -0.62739 D34 2.87956 0.00006 0.00000 -0.00289 -0.00288 2.87668 D35 3.11521 -0.00032 0.00000 -0.00936 -0.00938 3.10583 D36 0.32073 0.00011 0.00000 0.00601 0.00599 0.32673 D37 -0.77780 0.00066 0.00000 0.01800 0.01800 -0.75981 D38 0.62286 0.00055 0.00000 0.02817 0.02817 0.65102 D39 -3.10924 0.00016 0.00000 0.01142 0.01145 -3.09779 D40 2.01653 0.00024 0.00000 0.00267 0.00266 2.01920 D41 -2.86599 0.00013 0.00000 0.01284 0.01283 -2.85316 D42 -0.31490 -0.00026 0.00000 -0.00391 -0.00389 -0.31879 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 0.040134 0.001800 NO RMS Displacement 0.010529 0.001200 NO Predicted change in Energy=-6.804389D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.125192 -1.163428 -0.238250 2 6 0 -0.239565 -2.174029 0.108605 3 6 0 1.078466 -1.877210 0.437473 4 6 0 -0.359881 -0.529990 -2.006699 5 6 0 0.948554 -0.222245 -1.660273 6 6 0 1.838838 -1.228442 -1.298808 7 1 0 -2.125349 -1.430274 -0.531759 8 1 0 -0.470384 -3.177413 -0.204217 9 1 0 1.167074 0.784316 -1.349156 10 1 0 1.792921 -2.172258 -1.810480 11 1 0 2.832590 -0.946479 -0.997296 12 1 0 -1.056766 -0.215134 0.262155 13 1 0 1.746447 -2.690894 0.660780 14 1 0 1.285953 -0.984441 0.998485 15 1 0 -0.554795 -1.438360 -2.546551 16 1 0 -1.035810 0.271208 -2.249761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387790 0.000000 3 C 2.412922 1.390489 0.000000 4 C 2.028387 2.681763 3.139716 0.000000 5 C 2.684846 2.889640 2.675131 1.388064 0.000000 6 C 3.148727 2.682295 2.003431 2.413153 1.391292 7 H 1.075949 2.125893 3.376920 2.470392 3.490237 8 H 2.118034 1.076064 2.121609 3.204684 3.586990 9 H 3.206603 3.585458 3.206808 2.119282 1.075969 10 H 3.464828 2.795334 2.377139 2.714794 2.130274 11 H 4.035748 3.488271 2.449853 3.374053 2.124534 12 H 1.074406 2.128067 2.711540 2.394260 2.777965 13 H 3.374569 2.125155 1.076172 4.027600 3.481113 14 H 2.715726 2.129368 1.074627 3.456360 2.786355 15 H 2.393574 2.773164 3.429946 1.074508 2.127083 16 H 2.472316 3.489281 4.038204 1.076047 2.128073 6 7 8 9 10 6 C 0.000000 7 H 4.042756 0.000000 8 H 3.213895 2.428721 0.000000 9 H 2.122497 4.051246 4.437054 0.000000 10 H 1.074572 4.187900 2.951773 3.057096 0.000000 11 H 1.076084 5.003193 4.063949 2.427633 1.801309 12 H 3.442081 1.802424 3.055559 2.922445 4.030741 13 H 2.446893 4.242889 2.428839 4.056180 2.525523 14 H 2.375452 3.765287 3.056196 2.941777 3.091635 15 H 2.707472 2.554622 2.918554 3.055957 2.567524 16 H 3.378885 2.652106 4.049313 2.434557 3.763670 11 12 13 14 15 11 H 0.000000 12 H 4.153093 0.000000 13 H 2.640437 3.761156 0.000000 14 H 2.525207 2.573392 1.799467 0.000000 15 H 3.757195 3.104366 4.141440 4.020159 0.000000 16 H 4.244520 2.558650 4.998624 4.185491 1.800578 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.025403 -1.169376 -0.263419 2 6 0 -1.419175 0.049927 0.269688 3 6 0 -0.922596 1.241303 -0.247510 4 6 0 0.931975 -1.240002 0.263876 5 6 0 1.417285 -0.055107 -0.272051 6 6 0 1.017239 1.171595 0.248391 7 1 0 -1.392077 -2.074250 0.188710 8 1 0 -1.820171 0.058850 1.268204 9 1 0 1.815780 -0.076580 -1.271276 10 1 0 0.873715 1.264775 1.309251 11 1 0 1.383209 2.068521 -0.220168 12 1 0 -0.861416 -1.247348 -1.322370 13 1 0 -1.218731 2.164992 0.218588 14 1 0 -0.770711 1.324406 -1.308098 15 1 0 0.762018 -1.300281 1.323144 16 1 0 1.232436 -2.173129 -0.179828 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5963253 4.0261747 2.4662510 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7008963498 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999654 0.000329 0.001927 0.026233 Ang= 3.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724608. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619270579 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000490187 -0.001084736 0.003262636 2 6 -0.001868656 0.001166218 -0.003457098 3 6 0.003598948 0.001465344 0.000711025 4 6 0.002065283 0.000664235 -0.003390151 5 6 -0.003673464 -0.000071341 0.000955771 6 6 0.000293994 -0.002171232 0.001385852 7 1 -0.000073826 0.000586332 -0.000625569 8 1 0.000116984 0.000004288 0.000120836 9 1 0.000111841 -0.000044679 -0.000101074 10 1 -0.000033222 0.000409460 -0.000493181 11 1 0.000366338 -0.000816909 0.000213677 12 1 0.000129316 -0.000131053 -0.000363728 13 1 0.000484788 0.000222081 0.000193586 14 1 -0.000566444 -0.000143803 0.000297059 15 1 0.000063642 0.000075294 0.000386927 16 1 -0.000525333 -0.000129499 0.000903434 ------------------------------------------------------------------- Cartesian Forces: Max 0.003673464 RMS 0.001338868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003779080 RMS 0.000879112 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.09489 -0.00084 0.00952 0.02091 0.02247 Eigenvalues --- 0.02336 0.02450 0.02842 0.03144 0.03204 Eigenvalues --- 0.03719 0.04149 0.04964 0.05757 0.06766 Eigenvalues --- 0.08738 0.09089 0.09170 0.10840 0.11529 Eigenvalues --- 0.11902 0.12569 0.14220 0.15072 0.15095 Eigenvalues --- 0.15638 0.20101 0.29420 0.34348 0.34364 Eigenvalues --- 0.34436 0.34441 0.34450 0.34512 0.34538 Eigenvalues --- 0.34547 0.34598 0.34701 0.43316 0.43881 Eigenvalues --- 0.52150 0.554341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 D18 D1 A10 D3 1 0.28045 -0.23938 0.23604 -0.23394 0.22700 A16 D21 D2 D20 D4 1 0.18858 -0.18779 0.18124 0.17345 0.17220 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02144 0.10660 -0.00350 -0.09489 2 R2 -0.63341 0.04390 0.00032 -0.00084 3 R3 0.00108 -0.00011 -0.00003 0.00952 4 R4 0.00051 0.00017 -0.00022 0.02091 5 R5 -0.02501 -0.10597 0.00001 0.02247 6 R6 -0.00074 -0.00249 -0.00008 0.02336 7 R7 0.65570 0.28045 0.00002 0.02450 8 R8 -0.00240 -0.00515 -0.00023 0.02842 9 R9 -0.00257 -0.00659 0.00009 0.03144 10 R10 -0.02575 0.08417 -0.00005 0.03204 11 R11 -0.00257 -0.00194 0.00022 0.03719 12 R12 -0.00241 -0.00018 0.00003 0.04149 13 R13 0.02120 -0.14724 0.00056 0.04964 14 R14 -0.00075 -0.00343 -0.00085 0.05757 15 R15 0.00052 -0.00753 -0.00040 0.06766 16 R16 0.00109 -0.00413 -0.00017 0.08738 17 A1 0.06585 0.16645 -0.00011 0.09089 18 A2 0.00306 -0.06234 -0.00070 0.09170 19 A3 -0.01874 -0.01812 -0.00140 0.10840 20 A4 -0.04103 -0.04644 0.00115 0.11529 21 A5 0.03670 0.03253 0.00026 0.11902 22 A6 -0.01901 -0.00767 -0.00025 0.12569 23 A7 -0.00225 0.06095 0.00159 0.14220 24 A8 0.00244 -0.02896 -0.00002 0.15072 25 A9 -0.00403 -0.01287 0.00012 0.15095 26 A10 -0.08479 -0.23394 0.00003 0.15638 27 A11 0.00777 0.11608 -0.00392 0.20101 28 A12 0.01219 0.04339 0.00105 0.29420 29 A13 0.03277 0.00585 0.00011 0.34348 30 A14 -0.02026 -0.08007 -0.00013 0.34364 31 A15 0.01639 0.04077 0.00015 0.34436 32 A16 -0.08370 0.18858 0.00008 0.34441 33 A17 -0.01990 -0.00940 -0.00015 0.34450 34 A18 0.03267 -0.05579 -0.00023 0.34512 35 A19 0.00925 -0.01249 0.00016 0.34538 36 A20 0.00948 -0.07190 0.00027 0.34547 37 A21 0.01629 0.01875 -0.00001 0.34598 38 A22 -0.00554 0.01719 -0.00027 0.34701 39 A23 -0.00209 -0.00716 0.00215 0.43316 40 A24 0.00394 -0.00054 0.00265 0.43881 41 A25 0.05862 -0.15156 0.00238 0.52150 42 A26 0.04140 -0.12426 0.00371 0.55434 43 A27 -0.03959 0.03698 0.000001000.00000 44 A28 -0.01821 0.01273 0.000001000.00000 45 A29 0.00049 0.14087 0.000001000.00000 46 A30 -0.01843 0.01762 0.000001000.00000 47 D1 0.09176 0.23604 0.000001000.00000 48 D2 0.10423 0.18124 0.000001000.00000 49 D3 0.05178 0.22700 0.000001000.00000 50 D4 0.06425 0.17220 0.000001000.00000 51 D5 -0.01790 0.06316 0.000001000.00000 52 D6 -0.00543 0.00836 0.000001000.00000 53 D7 0.01687 0.11502 0.000001000.00000 54 D8 0.07617 -0.00827 0.000001000.00000 55 D9 0.10332 0.15569 0.000001000.00000 56 D10 -0.08466 0.00202 0.000001000.00000 57 D11 -0.02535 -0.12127 0.000001000.00000 58 D12 0.00179 0.04268 0.000001000.00000 59 D13 -0.04519 0.03309 0.000001000.00000 60 D14 0.01412 -0.09021 0.000001000.00000 61 D15 0.04126 0.07375 0.000001000.00000 62 D16 0.03421 0.05351 0.000001000.00000 63 D17 0.01100 0.12186 0.000001000.00000 64 D18 -0.05761 -0.23938 0.000001000.00000 65 D19 0.02305 0.10510 0.000001000.00000 66 D20 -0.00016 0.17345 0.000001000.00000 67 D21 -0.06877 -0.18779 0.000001000.00000 68 D22 -0.00023 0.17008 0.000001000.00000 69 D23 0.04379 0.11676 0.000001000.00000 70 D24 0.09871 0.04019 0.000001000.00000 71 D25 -0.09925 0.09123 0.000001000.00000 72 D26 -0.05524 0.03790 0.000001000.00000 73 D27 -0.00031 -0.03867 0.000001000.00000 74 D28 -0.04337 0.02416 0.000001000.00000 75 D29 0.00065 -0.02916 0.000001000.00000 76 D30 0.05557 -0.10573 0.000001000.00000 77 D31 -0.01816 0.13888 0.000001000.00000 78 D32 -0.00771 0.11001 0.000001000.00000 79 D33 0.07364 0.01243 0.000001000.00000 80 D34 0.08409 -0.01644 0.000001000.00000 81 D35 0.00479 0.12524 0.000001000.00000 82 D36 0.01523 0.09637 0.000001000.00000 83 D37 -0.09017 0.11301 0.000001000.00000 84 D38 0.01770 -0.16439 0.000001000.00000 85 D39 -0.05152 0.14027 0.000001000.00000 86 D40 -0.10184 0.14055 0.000001000.00000 87 D41 0.00603 -0.13685 0.000001000.00000 88 D42 -0.06319 0.16781 0.000001000.00000 RFO step: Lambda0=1.291051733D-04 Lambda=-9.77122279D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.926 Iteration 1 RMS(Cart)= 0.08701102 RMS(Int)= 0.00497572 Iteration 2 RMS(Cart)= 0.00490735 RMS(Int)= 0.00123547 Iteration 3 RMS(Cart)= 0.00002205 RMS(Int)= 0.00123531 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00123531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62254 -0.00042 0.00000 0.04325 0.04400 2.66654 R2 5.95023 -0.00128 0.00000 -0.12161 -0.12184 5.82840 R3 2.03325 0.00009 0.00000 0.00490 0.00490 2.03815 R4 2.03033 -0.00028 0.00000 -0.00214 -0.00214 2.02820 R5 2.62764 0.00378 0.00000 0.01118 0.01196 2.63961 R6 2.03347 -0.00006 0.00000 -0.00059 -0.00059 2.03288 R7 5.93320 -0.00059 0.00000 -0.08844 -0.08956 5.84365 R8 2.03367 0.00017 0.00000 0.00318 0.00318 2.03685 R9 2.03075 -0.00007 0.00000 0.00233 0.00233 2.03308 R10 2.62306 -0.00130 0.00000 0.01514 0.01588 2.63894 R11 2.03053 -0.00027 0.00000 -0.00131 -0.00131 2.02921 R12 2.03343 0.00003 0.00000 0.00363 0.00363 2.03707 R13 2.62916 0.00289 0.00000 -0.01090 -0.01020 2.61896 R14 2.03329 -0.00005 0.00000 0.00021 0.00021 2.03349 R15 2.03065 -0.00012 0.00000 -0.00066 -0.00066 2.02999 R16 2.03350 0.00018 0.00000 0.00388 0.00388 2.03738 A1 1.01034 -0.00261 0.00000 -0.03632 -0.03843 0.97190 A2 2.07234 0.00196 0.00000 -0.04581 -0.04985 2.02249 A3 2.07794 -0.00053 0.00000 0.00548 0.00572 2.08366 A4 2.46232 0.00007 0.00000 -0.05797 -0.06165 2.40067 A5 1.68620 0.00068 0.00000 0.13394 0.13405 1.82025 A6 1.98794 -0.00054 0.00000 -0.00986 -0.01163 1.97631 A7 2.10432 -0.00018 0.00000 -0.00196 -0.00012 2.10420 A8 2.05950 0.00050 0.00000 -0.00508 -0.00647 2.05302 A9 2.06137 -0.00011 0.00000 0.00368 0.00332 2.06468 A10 1.01601 0.00006 0.00000 -0.04004 -0.03747 0.97854 A11 2.06694 0.00005 0.00000 0.03374 0.03473 2.10166 A12 2.07582 -0.00019 0.00000 -0.05474 -0.05649 2.01933 A13 2.45013 -0.00059 0.00000 0.11923 0.11771 2.56784 A14 1.70962 0.00059 0.00000 -0.03438 -0.03805 1.67157 A15 1.98228 -0.00001 0.00000 -0.02606 -0.02862 1.95366 A16 1.01103 -0.00256 0.00000 -0.01078 -0.01132 0.99972 A17 1.68250 0.00061 0.00000 0.09093 0.09114 1.77364 A18 2.47043 -0.00012 0.00000 -0.01856 -0.02061 2.44983 A19 2.07580 -0.00052 0.00000 -0.00505 -0.00613 2.06967 A20 2.07535 0.00182 0.00000 -0.03368 -0.03500 2.04036 A21 1.98451 -0.00031 0.00000 -0.01768 -0.02052 1.96400 A22 2.10330 -0.00034 0.00000 -0.02015 -0.02002 2.08327 A23 2.06123 0.00053 0.00000 0.00539 0.00395 2.06518 A24 2.06176 -0.00005 0.00000 -0.00711 -0.00787 2.05389 A25 1.01245 0.00028 0.00000 -0.00690 -0.00467 1.00778 A26 1.70953 0.00054 0.00000 -0.00824 -0.00944 1.70009 A27 2.44891 -0.00060 0.00000 0.05040 0.04995 2.49886 A28 2.07619 -0.00021 0.00000 -0.02572 -0.02655 2.04964 A29 2.06489 0.00005 0.00000 0.00881 0.00799 2.07288 A30 1.98561 -0.00005 0.00000 -0.01407 -0.01454 1.97107 D1 0.74139 0.00052 0.00000 0.06897 0.06920 0.81059 D2 -2.03424 -0.00010 0.00000 0.07842 0.07829 -1.95594 D3 3.09245 -0.00046 0.00000 0.01011 0.01213 3.10458 D4 0.31682 -0.00108 0.00000 0.01956 0.02122 0.33804 D5 -0.63500 0.00100 0.00000 -0.08502 -0.08387 -0.71887 D6 2.87256 0.00038 0.00000 -0.07557 -0.07478 2.79778 D7 3.12861 -0.00005 0.00000 0.09091 0.09053 -3.06405 D8 1.04668 0.00061 0.00000 0.11506 0.11534 1.16202 D9 -1.46060 0.00064 0.00000 0.07329 0.07411 -1.38649 D10 1.43120 -0.00021 0.00000 0.18192 0.18029 1.61149 D11 -0.65073 0.00044 0.00000 0.20607 0.20510 -0.44563 D12 3.12517 0.00048 0.00000 0.16429 0.16388 -2.99414 D13 -1.05497 -0.00052 0.00000 0.01766 0.01640 -1.03858 D14 -3.13690 0.00013 0.00000 0.04181 0.04121 -3.09569 D15 0.63900 0.00017 0.00000 0.00004 -0.00002 0.63898 D16 -0.75803 -0.00155 0.00000 0.03260 0.03337 -0.72466 D17 -3.09730 -0.00085 0.00000 -0.09129 -0.09095 3.09494 D18 0.65554 -0.00058 0.00000 -0.00095 0.00023 0.65577 D19 2.01722 -0.00081 0.00000 0.02134 0.02222 2.03943 D20 -0.32205 -0.00010 0.00000 -0.10254 -0.10210 -0.42416 D21 -2.85240 0.00016 0.00000 -0.01221 -0.01092 -2.86333 D22 3.12328 0.00001 0.00000 0.13301 0.13305 -3.02686 D23 -1.06060 -0.00041 0.00000 0.06946 0.06956 -0.99105 D24 1.42385 -0.00004 0.00000 0.19353 0.19416 1.61800 D25 -1.45911 0.00043 0.00000 0.08699 0.08629 -1.37283 D26 0.64018 0.00000 0.00000 0.02343 0.02280 0.66298 D27 3.12464 0.00037 0.00000 0.14750 0.14740 -3.01115 D28 1.04253 0.00063 0.00000 0.16902 0.16806 1.21059 D29 -3.14136 0.00020 0.00000 0.10546 0.10457 -3.03679 D30 -0.65691 0.00057 0.00000 0.22953 0.22917 -0.42774 D31 0.74603 0.00027 0.00000 0.01893 0.01960 0.76563 D32 -2.03308 -0.00016 0.00000 0.08730 0.08761 -1.94547 D33 -0.62739 0.00081 0.00000 -0.10169 -0.10033 -0.72772 D34 2.87668 0.00039 0.00000 -0.03332 -0.03232 2.84437 D35 3.10583 -0.00088 0.00000 0.00641 0.00664 3.11247 D36 0.32673 -0.00130 0.00000 0.07478 0.07465 0.40138 D37 -0.75981 -0.00143 0.00000 0.07663 0.07634 -0.68347 D38 0.65102 -0.00036 0.00000 0.07951 0.07979 0.73082 D39 -3.09779 -0.00074 0.00000 0.02083 0.02034 -3.07746 D40 2.01920 -0.00089 0.00000 0.01077 0.01118 2.03038 D41 -2.85316 0.00018 0.00000 0.01365 0.01464 -2.83852 D42 -0.31879 -0.00020 0.00000 -0.04503 -0.04482 -0.36361 Item Value Threshold Converged? Maximum Force 0.003779 0.000450 NO RMS Force 0.000879 0.000300 NO Maximum Displacement 0.258767 0.001800 NO RMS Displacement 0.086971 0.001200 NO Predicted change in Energy=-4.809090D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.108723 -1.156052 -0.309734 2 6 0 -0.185396 -2.153633 0.068979 3 6 0 1.113779 -1.810855 0.450755 4 6 0 -0.384791 -0.518740 -1.925630 5 6 0 0.957944 -0.255211 -1.646817 6 6 0 1.802267 -1.303924 -1.318147 7 1 0 -2.078709 -1.507362 -0.624318 8 1 0 -0.369148 -3.157982 -0.269789 9 1 0 1.224003 0.728179 -1.300260 10 1 0 1.706900 -2.212104 -1.883895 11 1 0 2.822003 -1.083412 -1.046320 12 1 0 -1.150376 -0.238748 0.245908 13 1 0 1.803913 -2.570241 0.780636 14 1 0 1.207955 -0.905593 1.024433 15 1 0 -0.626550 -1.378330 -2.522063 16 1 0 -1.011971 0.328934 -2.149492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411072 0.000000 3 C 2.438571 1.396820 0.000000 4 C 1.881851 2.586716 3.092326 0.000000 5 C 2.621148 2.802711 2.616127 1.396468 0.000000 6 C 3.084254 2.568449 1.964691 2.401827 1.385894 7 H 1.078543 2.117300 3.382288 2.353751 3.440153 8 H 2.134547 1.075754 2.129087 3.115710 3.476127 9 H 3.158018 3.487988 3.086243 2.129346 1.076079 10 H 3.394254 2.719912 2.442004 2.691541 2.108689 11 H 3.999805 3.381378 2.385044 3.372769 2.126318 12 H 1.073275 2.151575 2.764033 2.319502 2.833318 13 H 3.416472 2.153455 1.077856 4.040168 3.459415 14 H 2.685093 2.100458 1.075860 3.374813 2.760630 15 H 2.275148 2.740294 3.471811 1.073813 2.130276 16 H 2.366274 3.430448 3.982310 1.077970 2.115295 6 7 8 9 10 6 C 0.000000 7 H 3.947754 0.000000 8 H 3.041649 2.402672 0.000000 9 H 2.112854 4.045052 4.324610 0.000000 10 H 1.074224 4.051423 2.794637 3.036295 0.000000 11 H 1.078136 4.937084 3.884622 2.428982 1.794138 12 H 3.506988 1.796797 3.065647 2.993870 4.073600 13 H 2.451214 4.263609 2.484155 3.942842 2.690241 14 H 2.449399 3.725945 3.039000 2.841420 3.227118 15 H 2.711845 2.393084 2.882039 3.058550 2.558794 16 H 3.358168 2.614587 4.013114 2.424906 3.730908 11 12 13 14 15 11 H 0.000000 12 H 4.261819 0.000000 13 H 2.566113 3.801265 0.000000 14 H 2.631499 2.571479 1.784841 0.000000 15 H 3.762620 3.038865 4.270318 4.020761 0.000000 16 H 4.232147 2.465636 4.992000 4.065209 1.789443 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.067704 -1.096697 -0.212774 2 6 0 -0.228248 -1.339156 0.290063 3 6 0 -1.343397 -0.743173 -0.303530 4 6 0 1.334116 0.720365 0.197924 5 6 0 0.193582 1.373648 -0.273802 6 6 0 -1.035214 1.099184 0.305364 7 1 0 1.876529 -1.566554 0.324154 8 1 0 -0.313118 -1.680687 1.306626 9 1 0 0.198429 1.744015 -1.284124 10 1 0 -1.069014 1.008906 1.375253 11 1 0 -1.917545 1.563219 -0.105174 12 1 0 1.224024 -1.068691 -1.274234 13 1 0 -2.335639 -0.963522 0.055183 14 1 0 -1.312811 -0.660444 -1.375768 15 1 0 1.453496 0.595899 1.257798 16 1 0 2.264388 0.942845 -0.299183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5642497 4.2955965 2.5675686 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.1248974673 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.746485 0.002175 -0.002508 -0.665394 Ang= 83.43 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724691. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.613983493 A.U. after 14 cycles NFock= 14 Conv=0.42D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005136168 -0.010114735 0.001259141 2 6 0.000565332 -0.001305149 0.011689768 3 6 -0.022910268 -0.008831469 0.008632475 4 6 -0.006616743 0.003329954 -0.006762836 5 6 0.007868648 0.004172492 0.003001096 6 6 0.012844897 0.012816413 -0.009225028 7 1 -0.000400653 0.002351573 0.000911562 8 1 -0.000065068 -0.000112318 0.000375550 9 1 -0.000776978 0.000595343 -0.001410755 10 1 -0.002266598 -0.005062992 0.007277763 11 1 -0.000297165 0.000749173 -0.001375055 12 1 0.001597293 0.000401167 0.002500778 13 1 -0.001248513 -0.002068692 -0.005998970 14 1 0.005840480 0.004223291 -0.007043873 15 1 0.002109121 -0.000233557 -0.003825989 16 1 -0.001379955 -0.000910495 -0.000005626 ------------------------------------------------------------------- Cartesian Forces: Max 0.022910268 RMS 0.006157259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020593861 RMS 0.004597794 Search for a saddle point. Step number 22 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.09486 0.00473 0.00915 0.02059 0.02209 Eigenvalues --- 0.02315 0.02395 0.02634 0.03262 0.03611 Eigenvalues --- 0.03765 0.04190 0.04954 0.05736 0.07012 Eigenvalues --- 0.08662 0.09402 0.09885 0.11086 0.11609 Eigenvalues --- 0.11860 0.12578 0.14540 0.14710 0.15051 Eigenvalues --- 0.15841 0.20060 0.29740 0.34349 0.34366 Eigenvalues --- 0.34436 0.34441 0.34451 0.34516 0.34540 Eigenvalues --- 0.34553 0.34598 0.34705 0.43488 0.43988 Eigenvalues --- 0.52067 0.561361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R7 D1 D18 A10 D3 1 0.26399 0.24892 -0.22813 -0.22684 0.22256 D2 D22 A16 D21 D4 1 0.19730 0.19221 0.19138 -0.17995 0.17095 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02111 0.10995 0.00607 -0.09486 2 R2 -0.63364 0.03083 -0.00282 0.00473 3 R3 0.00125 0.00042 -0.00069 0.00915 4 R4 0.00053 0.00018 -0.00084 0.02059 5 R5 -0.02673 -0.10509 0.00129 0.02209 6 R6 -0.00070 -0.00264 -0.00104 0.02315 7 R7 0.65550 0.26399 -0.00094 0.02395 8 R8 -0.00227 -0.00497 -0.00281 0.02634 9 R9 -0.00244 -0.00624 -0.00130 0.03262 10 R10 -0.02314 0.08850 -0.00770 0.03611 11 R11 -0.00253 -0.00170 -0.00615 0.03765 12 R12 -0.00226 0.00040 0.00535 0.04190 13 R13 0.02084 -0.14788 0.00291 0.04954 14 R14 -0.00069 -0.00350 -0.00054 0.05736 15 R15 0.00057 -0.00756 0.00581 0.07012 16 R16 0.00124 -0.00367 0.00224 0.08662 17 A1 0.06119 0.16171 -0.00366 0.09402 18 A2 0.00190 -0.07282 0.00111 0.09885 19 A3 -0.02259 -0.02919 -0.00398 0.11086 20 A4 -0.03961 -0.05669 -0.00828 0.11609 21 A5 0.04470 0.05942 -0.00392 0.11860 22 A6 -0.01936 -0.01008 0.00264 0.12578 23 A7 -0.00002 0.05981 -0.00941 0.14540 24 A8 0.00111 -0.02991 -0.00129 0.14710 25 A9 -0.00517 -0.01129 0.00050 0.15051 26 A10 -0.08043 -0.22684 0.01063 0.15841 27 A11 0.01640 0.13118 0.00414 0.20060 28 A12 0.00982 0.03752 -0.01295 0.29740 29 A13 0.03268 0.01998 -0.00060 0.34349 30 A14 -0.02457 -0.08740 0.00102 0.34366 31 A15 0.01455 0.04754 -0.00016 0.34436 32 A16 -0.08047 0.19138 -0.00042 0.34441 33 A17 -0.02247 0.00940 -0.00074 0.34451 34 A18 0.02917 -0.05562 0.00117 0.34516 35 A19 0.01476 -0.02251 0.00079 0.34540 36 A20 0.00807 -0.08462 -0.00207 0.34553 37 A21 0.01638 0.01631 0.00011 0.34598 38 A22 -0.00880 0.02062 0.00146 0.34705 39 A23 -0.00186 -0.00611 -0.01328 0.43488 40 A24 0.00620 -0.00563 -0.01388 0.43988 41 A25 0.05727 -0.14955 -0.01327 0.52067 42 A26 0.04319 -0.12379 -0.02372 0.56136 43 A27 -0.03867 0.04259 0.000001000.00000 44 A28 -0.01933 0.01238 0.000001000.00000 45 A29 -0.00183 0.14389 0.000001000.00000 46 A30 -0.01915 0.02316 0.000001000.00000 47 D1 0.09480 0.24892 0.000001000.00000 48 D2 0.10788 0.19730 0.000001000.00000 49 D3 0.04863 0.22256 0.000001000.00000 50 D4 0.06170 0.17095 0.000001000.00000 51 D5 -0.01761 0.05252 0.000001000.00000 52 D6 -0.00454 0.00091 0.000001000.00000 53 D7 0.01344 0.12356 0.000001000.00000 54 D8 0.07513 0.00096 0.000001000.00000 55 D9 0.10232 0.16215 0.000001000.00000 56 D10 -0.08048 0.03190 0.000001000.00000 57 D11 -0.01878 -0.09070 0.000001000.00000 58 D12 0.00841 0.07049 0.000001000.00000 59 D13 -0.04539 0.04235 0.000001000.00000 60 D14 0.01631 -0.08025 0.000001000.00000 61 D15 0.04350 0.08094 0.000001000.00000 62 D16 0.03552 0.06009 0.000001000.00000 63 D17 0.00972 0.10382 0.000001000.00000 64 D18 -0.05526 -0.22813 0.000001000.00000 65 D19 0.02369 0.10828 0.000001000.00000 66 D20 -0.00212 0.15200 0.000001000.00000 67 D21 -0.06710 -0.17995 0.000001000.00000 68 D22 0.00967 0.19221 0.000001000.00000 69 D23 0.04852 0.14193 0.000001000.00000 70 D24 0.10651 0.07861 0.000001000.00000 71 D25 -0.09704 0.09388 0.000001000.00000 72 D26 -0.05819 0.04361 0.000001000.00000 73 D27 -0.00020 -0.01971 0.000001000.00000 74 D28 -0.03837 0.03189 0.000001000.00000 75 D29 0.00048 -0.01839 0.000001000.00000 76 D30 0.05847 -0.08171 0.000001000.00000 77 D31 -0.01687 0.14040 0.000001000.00000 78 D32 -0.00717 0.11946 0.000001000.00000 79 D33 0.07114 -0.00168 0.000001000.00000 80 D34 0.08083 -0.02263 0.000001000.00000 81 D35 0.00817 0.12357 0.000001000.00000 82 D36 0.01787 0.10262 0.000001000.00000 83 D37 -0.09093 0.11641 0.000001000.00000 84 D38 0.01658 -0.15160 0.000001000.00000 85 D39 -0.05281 0.13309 0.000001000.00000 86 D40 -0.10250 0.13705 0.000001000.00000 87 D41 0.00501 -0.13096 0.000001000.00000 88 D42 -0.06438 0.15373 0.000001000.00000 RFO step: Lambda0=3.865788071D-04 Lambda=-9.33312490D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05725680 RMS(Int)= 0.00143736 Iteration 2 RMS(Cart)= 0.00181370 RMS(Int)= 0.00057842 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00057841 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00057841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66654 -0.01306 0.00000 -0.03412 -0.03409 2.63245 R2 5.82840 0.01294 0.00000 0.09779 0.09797 5.92636 R3 2.03815 -0.00067 0.00000 -0.00247 -0.00247 2.03568 R4 2.02820 0.00158 0.00000 0.00252 0.00252 2.03072 R5 2.63961 -0.02059 0.00000 -0.01279 -0.01270 2.62690 R6 2.03288 0.00000 0.00000 -0.00036 -0.00036 2.03252 R7 5.84365 0.01020 0.00000 0.06480 0.06451 5.90816 R8 2.03685 -0.00118 0.00000 -0.00237 -0.00237 2.03449 R9 2.03308 0.00031 0.00000 -0.00098 -0.00098 2.03210 R10 2.63894 0.00667 0.00000 -0.00421 -0.00412 2.63482 R11 2.02921 0.00184 0.00000 0.00236 0.00236 2.03157 R12 2.03707 0.00009 0.00000 -0.00132 -0.00132 2.03575 R13 2.61896 -0.00269 0.00000 0.01200 0.01203 2.63099 R14 2.03349 -0.00010 0.00000 -0.00057 -0.00057 2.03292 R15 2.02999 0.00065 0.00000 0.00062 0.00062 2.03061 R16 2.03738 -0.00047 0.00000 -0.00154 -0.00154 2.03584 A1 0.97190 0.01153 0.00000 0.02583 0.02478 0.99668 A2 2.02249 -0.00649 0.00000 0.01444 0.01347 2.03596 A3 2.08366 -0.00036 0.00000 -0.00316 -0.00251 2.08116 A4 2.40067 0.00238 0.00000 0.04314 0.04260 2.44327 A5 1.82025 -0.00569 0.00000 -0.06936 -0.06903 1.75121 A6 1.97631 0.00229 0.00000 0.00677 0.00666 1.98297 A7 2.10420 -0.00420 0.00000 -0.00846 -0.00839 2.09582 A8 2.05302 0.00175 0.00000 0.00692 0.00663 2.05965 A9 2.06468 0.00155 0.00000 0.00001 0.00019 2.06487 A10 0.97854 0.00982 0.00000 0.05008 0.05160 1.03014 A11 2.10166 -0.00735 0.00000 -0.02304 -0.02095 2.08072 A12 2.01933 0.00279 0.00000 0.03408 0.03364 2.05297 A13 2.56784 -0.00258 0.00000 -0.05928 -0.06050 2.50734 A14 1.67157 -0.00494 0.00000 0.00034 -0.00207 1.66951 A15 1.95366 0.00478 0.00000 0.01978 0.01766 1.97131 A16 0.99972 0.00763 0.00000 -0.00212 -0.00231 0.99740 A17 1.77364 -0.00181 0.00000 -0.03073 -0.03045 1.74319 A18 2.44983 0.00006 0.00000 0.00973 0.00955 2.45938 A19 2.06967 0.00039 0.00000 0.00200 0.00194 2.07161 A20 2.04036 -0.00529 0.00000 0.00424 0.00416 2.04452 A21 1.96400 0.00132 0.00000 0.01350 0.01332 1.97731 A22 2.08327 0.00249 0.00000 0.02216 0.02207 2.10534 A23 2.06518 -0.00133 0.00000 -0.00840 -0.00875 2.05643 A24 2.05389 -0.00048 0.00000 0.00007 -0.00011 2.05378 A25 1.00778 0.00556 0.00000 0.01723 0.01829 1.02607 A26 1.70009 -0.00353 0.00000 -0.01280 -0.01352 1.68657 A27 2.49886 -0.00011 0.00000 -0.01671 -0.01716 2.48169 A28 2.04964 0.00116 0.00000 0.02209 0.02191 2.07155 A29 2.07288 -0.00287 0.00000 -0.00284 -0.00302 2.06985 A30 1.97107 0.00165 0.00000 0.00480 0.00423 1.97530 D1 0.81059 -0.00469 0.00000 -0.06478 -0.06456 0.74603 D2 -1.95594 -0.00242 0.00000 -0.06037 -0.06011 -2.01605 D3 3.10458 0.00184 0.00000 -0.01832 -0.01796 3.08662 D4 0.33804 0.00411 0.00000 -0.01391 -0.01351 0.32453 D5 -0.71887 -0.00411 0.00000 0.01118 0.01156 -0.70732 D6 2.79778 -0.00183 0.00000 0.01559 0.01601 2.81378 D7 -3.06405 -0.00244 0.00000 -0.05387 -0.05398 -3.11803 D8 1.16202 -0.00506 0.00000 -0.08535 -0.08510 1.07692 D9 -1.38649 -0.00029 0.00000 -0.02861 -0.02837 -1.41485 D10 1.61149 -0.00275 0.00000 -0.07707 -0.07756 1.53393 D11 -0.44563 -0.00537 0.00000 -0.10855 -0.10867 -0.55430 D12 -2.99414 -0.00060 0.00000 -0.05181 -0.05194 -3.04608 D13 -1.03858 0.00016 0.00000 -0.01493 -0.01552 -1.05410 D14 -3.09569 -0.00246 0.00000 -0.04641 -0.04664 3.14085 D15 0.63898 0.00231 0.00000 0.01033 0.01009 0.64908 D16 -0.72466 0.00332 0.00000 -0.00909 -0.00853 -0.73319 D17 3.09494 0.00293 0.00000 0.04965 0.05010 -3.13814 D18 0.65577 0.00054 0.00000 -0.00409 -0.00368 0.65209 D19 2.03943 0.00107 0.00000 -0.01210 -0.01166 2.02778 D20 -0.42416 0.00068 0.00000 0.04664 0.04698 -0.37718 D21 -2.86333 -0.00171 0.00000 -0.00711 -0.00680 -2.87013 D22 -3.02686 -0.00124 0.00000 -0.07909 -0.07888 -3.10573 D23 -0.99105 -0.00036 0.00000 -0.05759 -0.05720 -1.04824 D24 1.61800 -0.00130 0.00000 -0.07821 -0.07773 1.54027 D25 -1.37283 0.00075 0.00000 -0.01604 -0.01691 -1.38973 D26 0.66298 0.00162 0.00000 0.00546 0.00477 0.66775 D27 -3.01115 0.00069 0.00000 -0.01516 -0.01576 -3.02691 D28 1.21059 -0.00587 0.00000 -0.10905 -0.10919 1.10140 D29 -3.03679 -0.00499 0.00000 -0.08755 -0.08751 -3.12430 D30 -0.42774 -0.00593 0.00000 -0.10817 -0.10805 -0.53578 D31 0.76563 -0.00033 0.00000 -0.01976 -0.01952 0.74611 D32 -1.94547 -0.00193 0.00000 -0.05455 -0.05438 -1.99985 D33 -0.72772 -0.00220 0.00000 0.02375 0.02401 -0.70371 D34 2.84437 -0.00380 0.00000 -0.01103 -0.01086 2.83351 D35 3.11247 0.00248 0.00000 -0.01005 -0.00999 3.10249 D36 0.40138 0.00088 0.00000 -0.04483 -0.04485 0.35653 D37 -0.68347 -0.00097 0.00000 -0.04645 -0.04664 -0.73011 D38 0.73082 -0.00305 0.00000 -0.06872 -0.06869 0.66213 D39 -3.07746 -0.00251 0.00000 -0.02972 -0.02987 -3.10733 D40 2.03038 0.00041 0.00000 -0.01400 -0.01394 2.01643 D41 -2.83852 -0.00167 0.00000 -0.03627 -0.03599 -2.87452 D42 -0.36361 -0.00113 0.00000 0.00273 0.00282 -0.36079 Item Value Threshold Converged? Maximum Force 0.020594 0.000450 NO RMS Force 0.004598 0.000300 NO Maximum Displacement 0.160735 0.001800 NO RMS Displacement 0.058118 0.001200 NO Predicted change in Energy=-5.116061D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.128217 -1.181288 -0.251743 2 6 0 -0.224249 -2.177953 0.108876 3 6 0 1.087239 -1.846466 0.429010 4 6 0 -0.366559 -0.504751 -1.991951 5 6 0 0.960348 -0.232765 -1.661225 6 6 0 1.826428 -1.261256 -1.299969 7 1 0 -2.114719 -1.504685 -0.539260 8 1 0 -0.434522 -3.186472 -0.200177 9 1 0 1.201981 0.762578 -1.332290 10 1 0 1.751034 -2.202949 -1.812018 11 1 0 2.836029 -1.010633 -1.019770 12 1 0 -1.119161 -0.247180 0.279428 13 1 0 1.775023 -2.628215 0.702685 14 1 0 1.252289 -0.933509 0.972721 15 1 0 -0.582970 -1.376208 -2.583123 16 1 0 -0.996872 0.336677 -2.226945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393034 0.000000 3 C 2.411251 1.390098 0.000000 4 C 2.016470 2.689486 3.126465 0.000000 5 C 2.692293 2.884491 2.643713 1.394288 0.000000 6 C 3.136096 2.651501 1.969325 2.420813 1.392262 7 H 1.077237 2.108850 3.362574 2.483192 3.511784 8 H 2.122412 1.075565 2.123029 3.225942 3.578368 9 H 3.221182 3.571808 3.149992 2.121696 1.075775 10 H 3.430500 2.755395 2.364299 2.720377 2.128273 11 H 4.041563 3.464359 2.419885 3.384911 2.129489 12 H 1.074609 2.134910 2.729157 2.406640 2.844416 13 H 3.381321 2.133643 1.076604 4.044321 3.462650 14 H 2.688404 2.115428 1.075339 3.404965 2.741158 15 H 2.402212 2.831667 3.476160 1.075061 2.130538 16 H 2.494572 3.518006 4.020414 1.077273 2.115423 6 7 8 9 10 6 C 0.000000 7 H 4.021266 0.000000 8 H 3.166686 2.401343 0.000000 9 H 2.118226 4.095104 4.422083 0.000000 10 H 1.074553 4.129350 2.888253 3.053841 0.000000 11 H 1.077320 4.998489 4.012794 2.431472 1.796244 12 H 3.492756 1.800751 3.055846 3.000824 4.054282 13 H 2.425251 4.234955 2.451305 3.995870 2.550521 14 H 2.366891 3.734846 3.049076 2.862222 3.100806 15 H 2.732197 2.557369 2.996252 3.053693 2.593391 16 H 3.373974 2.736508 4.103243 2.411794 3.764684 11 12 13 14 15 11 H 0.000000 12 H 4.232530 0.000000 13 H 2.590204 3.771575 0.000000 14 H 2.546409 2.564270 1.793934 0.000000 15 H 3.777205 3.123524 4.233696 4.025939 0.000000 16 H 4.238354 2.576383 5.005668 4.112172 1.797819 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.031287 -1.169141 -0.238804 2 6 0 -1.415100 0.068971 0.271403 3 6 0 -0.893330 1.237952 -0.270454 4 6 0 0.926682 -1.253200 0.236002 5 6 0 1.416417 -0.048233 -0.266245 6 6 0 0.998685 1.166285 0.271195 7 1 0 -1.428556 -2.039779 0.255774 8 1 0 -1.811567 0.102591 1.270665 9 1 0 1.805410 -0.043346 -1.269216 10 1 0 0.844679 1.235088 1.332427 11 1 0 1.373401 2.078311 -0.162873 12 1 0 -0.924560 -1.288806 -1.301382 13 1 0 -1.197117 2.187170 0.136699 14 1 0 -0.737685 1.268437 -1.334033 15 1 0 0.804547 -1.357777 1.298971 16 1 0 1.259043 -2.157692 -0.245607 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5925502 4.0637956 2.4783406 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9772117709 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.16D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.745159 -0.001935 0.003056 0.666877 Ang= -83.65 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618451187 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002110789 -0.007496170 0.005323510 2 6 -0.003365818 0.003106951 -0.005170209 3 6 0.003770859 0.002184143 0.005027128 4 6 0.007748736 0.003750992 -0.006004394 5 6 -0.006816896 -0.000172383 0.002814363 6 6 0.002292886 -0.002391343 -0.000146953 7 1 -0.000323482 0.003255091 -0.002312059 8 1 0.000000226 -0.000261412 0.000108466 9 1 0.000217638 0.000514458 -0.000775881 10 1 -0.000253215 -0.000069333 -0.000447866 11 1 -0.000546213 0.000167861 0.000052586 12 1 0.002003172 0.000862446 -0.002127197 13 1 -0.000273304 -0.000702499 -0.001254599 14 1 0.000912485 0.000068101 -0.000240980 15 1 -0.000545128 -0.001197975 0.002535999 16 1 -0.002711155 -0.001618929 0.002618084 ------------------------------------------------------------------- Cartesian Forces: Max 0.007748736 RMS 0.002927930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005906051 RMS 0.001191232 Search for a saddle point. Step number 23 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.08896 0.00584 0.00930 0.01676 0.02220 Eigenvalues --- 0.02300 0.02562 0.02967 0.03141 0.03677 Eigenvalues --- 0.04132 0.04404 0.04568 0.05712 0.07144 Eigenvalues --- 0.08543 0.09208 0.09565 0.11004 0.11792 Eigenvalues --- 0.12241 0.12584 0.14612 0.14945 0.15031 Eigenvalues --- 0.16070 0.20092 0.29929 0.34350 0.34368 Eigenvalues --- 0.34437 0.34441 0.34455 0.34516 0.34541 Eigenvalues --- 0.34556 0.34598 0.34705 0.43659 0.44075 Eigenvalues --- 0.52363 0.573921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D1 A10 R7 D2 D3 1 0.24430 -0.23615 0.23039 0.22146 0.21860 A16 D18 D22 D4 D42 1 0.20940 -0.20109 0.19842 0.19576 0.19494 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02175 0.11170 -0.00158 -0.08896 2 R2 -0.63402 0.07896 -0.00489 0.00584 3 R3 0.00115 0.00033 -0.00058 0.00930 4 R4 0.00052 0.00079 0.00116 0.01676 5 R5 -0.02533 -0.10911 0.00036 0.02220 6 R6 -0.00076 -0.00231 0.00010 0.02300 7 R7 0.65549 0.23039 0.00078 0.02562 8 R8 -0.00238 -0.00417 0.00011 0.02967 9 R9 -0.00253 -0.00547 -0.00061 0.03141 10 R10 -0.02526 0.09232 -0.00015 0.03677 11 R11 -0.00254 -0.00060 0.00037 0.04132 12 R12 -0.00235 0.00126 -0.00028 0.04404 13 R13 0.02140 -0.14228 0.00069 0.04568 14 R14 -0.00075 -0.00354 -0.00130 0.05712 15 R15 0.00052 -0.00689 -0.00066 0.07144 16 R16 0.00115 -0.00301 0.00090 0.08543 17 A1 0.06457 0.16293 0.00103 0.09208 18 A2 0.00069 -0.07156 0.00062 0.09565 19 A3 -0.02156 -0.04068 -0.00002 0.11004 20 A4 -0.03933 -0.05623 0.00021 0.11792 21 A5 0.04053 0.06498 0.00169 0.12241 22 A6 -0.01885 -0.00990 -0.00112 0.12584 23 A7 -0.00187 0.05574 0.00027 0.14612 24 A8 0.00252 -0.02977 -0.00042 0.14945 25 A9 -0.00486 -0.01668 0.00062 0.15031 26 A10 -0.08350 -0.23615 -0.00056 0.16070 27 A11 0.01150 0.11976 -0.00108 0.20092 28 A12 0.01085 0.02906 0.00283 0.29929 29 A13 0.03396 0.00761 0.00011 0.34350 30 A14 -0.02171 -0.06206 -0.00009 0.34368 31 A15 0.01619 0.04113 -0.00026 0.34437 32 A16 -0.08340 0.20940 -0.00002 0.34441 33 A17 -0.02075 0.00212 0.00037 0.34455 34 A18 0.02937 -0.03746 0.00002 0.34516 35 A19 0.01289 -0.03890 -0.00017 0.34541 36 A20 0.00995 -0.06381 0.00009 0.34556 37 A21 0.01584 -0.00115 -0.00006 0.34598 38 A22 -0.00612 0.00724 0.00032 0.34705 39 A23 -0.00287 -0.00049 0.00379 0.43659 40 A24 0.00481 -0.00634 -0.00142 0.44075 41 A25 0.05923 -0.15141 0.00133 0.52363 42 A26 0.04018 -0.09617 0.00760 0.57392 43 A27 -0.03865 0.01481 0.000001000.00000 44 A28 -0.01832 -0.00650 0.000001000.00000 45 A29 -0.00073 0.15039 0.000001000.00000 46 A30 -0.01889 0.01755 0.000001000.00000 47 D1 0.09204 0.24430 0.000001000.00000 48 D2 0.10525 0.22146 0.000001000.00000 49 D3 0.04949 0.21860 0.000001000.00000 50 D4 0.06269 0.19576 0.000001000.00000 51 D5 -0.01954 0.02299 0.000001000.00000 52 D6 -0.00634 0.00015 0.000001000.00000 53 D7 0.01590 0.11480 0.000001000.00000 54 D8 0.07552 0.02989 0.000001000.00000 55 D9 0.10389 0.17771 0.000001000.00000 56 D10 -0.08242 0.01303 0.000001000.00000 57 D11 -0.02280 -0.07188 0.000001000.00000 58 D12 0.00557 0.07594 0.000001000.00000 59 D13 -0.04481 0.00178 0.000001000.00000 60 D14 0.01481 -0.08313 0.000001000.00000 61 D15 0.04318 0.06469 0.000001000.00000 62 D16 0.03341 0.05459 0.000001000.00000 63 D17 0.01081 0.11906 0.000001000.00000 64 D18 -0.05708 -0.20109 0.000001000.00000 65 D19 0.02175 0.07476 0.000001000.00000 66 D20 -0.00086 0.13923 0.000001000.00000 67 D21 -0.06875 -0.18092 0.000001000.00000 68 D22 0.00366 0.19842 0.000001000.00000 69 D23 0.04443 0.12012 0.000001000.00000 70 D24 0.10282 0.03533 0.000001000.00000 71 D25 -0.09761 0.09955 0.000001000.00000 72 D26 -0.05684 0.02125 0.000001000.00000 73 D27 0.00156 -0.06354 0.000001000.00000 74 D28 -0.04120 0.07307 0.000001000.00000 75 D29 -0.00042 -0.00523 0.000001000.00000 76 D30 0.05797 -0.09002 0.000001000.00000 77 D31 -0.01759 0.12945 0.000001000.00000 78 D32 -0.00704 0.12981 0.000001000.00000 79 D33 0.07213 -0.03319 0.000001000.00000 80 D34 0.08268 -0.03284 0.000001000.00000 81 D35 0.00687 0.12689 0.000001000.00000 82 D36 0.01742 0.12725 0.000001000.00000 83 D37 -0.08858 0.14175 0.000001000.00000 84 D38 0.01798 -0.08375 0.000001000.00000 85 D39 -0.05244 0.19401 0.000001000.00000 86 D40 -0.10080 0.14268 0.000001000.00000 87 D41 0.00577 -0.08283 0.000001000.00000 88 D42 -0.06465 0.19494 0.000001000.00000 RFO step: Lambda0=2.797145214D-05 Lambda=-3.09370861D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05232352 RMS(Int)= 0.00246431 Iteration 2 RMS(Cart)= 0.00225692 RMS(Int)= 0.00142579 Iteration 3 RMS(Cart)= 0.00000326 RMS(Int)= 0.00142578 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00142578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63245 -0.00157 0.00000 -0.01143 -0.01127 2.62118 R2 5.92636 -0.00123 0.00000 0.01741 0.01741 5.94377 R3 2.03568 -0.00006 0.00000 -0.00315 -0.00315 2.03253 R4 2.03072 -0.00028 0.00000 -0.00203 -0.00203 2.02869 R5 2.62690 0.00591 0.00000 0.00693 0.00700 2.63390 R6 2.03252 0.00021 0.00000 0.00094 0.00094 2.03346 R7 5.90816 -0.00121 0.00000 0.07199 0.07180 5.97996 R8 2.03449 0.00002 0.00000 -0.00159 -0.00159 2.03289 R9 2.03210 0.00008 0.00000 -0.00255 -0.00255 2.02955 R10 2.63482 -0.00364 0.00000 -0.02117 -0.02111 2.61371 R11 2.03157 -0.00031 0.00000 -0.00378 -0.00378 2.02779 R12 2.03575 -0.00025 0.00000 -0.00445 -0.00445 2.03131 R13 2.63099 0.00324 0.00000 -0.00876 -0.00860 2.62239 R14 2.03292 0.00029 0.00000 0.00082 0.00082 2.03373 R15 2.03061 0.00029 0.00000 -0.00041 -0.00041 2.03020 R16 2.03584 -0.00046 0.00000 -0.00442 -0.00442 2.03142 A1 0.99668 -0.00177 0.00000 0.01465 0.01560 1.01228 A2 2.03596 0.00232 0.00000 0.07573 0.07405 2.11001 A3 2.08116 -0.00077 0.00000 -0.00034 -0.00241 2.07875 A4 2.44327 -0.00018 0.00000 0.00942 0.00470 2.44796 A5 1.75121 -0.00067 0.00000 -0.08893 -0.09106 1.66015 A6 1.98297 0.00017 0.00000 0.00549 -0.00050 1.98248 A7 2.09582 0.00094 0.00000 0.01491 0.01491 2.11072 A8 2.05965 -0.00045 0.00000 0.00422 0.00324 2.06289 A9 2.06487 -0.00022 0.00000 0.00140 0.00070 2.06557 A10 1.03014 -0.00150 0.00000 -0.03502 -0.03445 0.99569 A11 2.08072 0.00061 0.00000 0.00933 0.00628 2.08699 A12 2.05297 0.00050 0.00000 0.03949 0.03831 2.09128 A13 2.50734 -0.00077 0.00000 -0.07377 -0.07337 2.43397 A14 1.66951 0.00087 0.00000 0.02778 0.02746 1.69696 A15 1.97131 -0.00016 0.00000 0.01536 0.01340 1.98472 A16 0.99740 -0.00140 0.00000 0.00574 0.00672 1.00412 A17 1.74319 -0.00047 0.00000 -0.07261 -0.07416 1.66903 A18 2.45938 -0.00091 0.00000 -0.02042 -0.02275 2.43663 A19 2.07161 0.00007 0.00000 0.01978 0.01736 2.08896 A20 2.04452 0.00131 0.00000 0.03972 0.03909 2.08361 A21 1.97731 0.00060 0.00000 0.02971 0.02284 2.00015 A22 2.10534 -0.00002 0.00000 -0.00197 -0.00279 2.10255 A23 2.05643 -0.00015 0.00000 0.00603 0.00525 2.06168 A24 2.05378 0.00038 0.00000 0.01867 0.01830 2.07208 A25 1.02607 -0.00098 0.00000 -0.02927 -0.02934 0.99673 A26 1.68657 0.00019 0.00000 -0.00044 -0.00058 1.68599 A27 2.48169 0.00003 0.00000 -0.01530 -0.01508 2.46661 A28 2.07155 -0.00026 0.00000 0.00748 0.00683 2.07839 A29 2.06985 0.00055 0.00000 0.00058 0.00025 2.07010 A30 1.97530 0.00000 0.00000 0.01705 0.01696 1.99226 D1 0.74603 0.00091 0.00000 0.02983 0.02970 0.77573 D2 -2.01605 0.00022 0.00000 -0.02985 -0.03034 -2.04639 D3 3.08662 -0.00039 0.00000 0.01074 0.01140 3.09802 D4 0.32453 -0.00108 0.00000 -0.04893 -0.04864 0.27589 D5 -0.70732 0.00240 0.00000 0.14045 0.14168 -0.56564 D6 2.81378 0.00170 0.00000 0.08077 0.08164 2.89542 D7 -3.11803 0.00075 0.00000 -0.01621 -0.01658 -3.13461 D8 1.07692 0.00098 0.00000 -0.03156 -0.03188 1.04504 D9 -1.41485 0.00049 0.00000 -0.04421 -0.04424 -1.45909 D10 1.53393 -0.00115 0.00000 -0.15330 -0.15290 1.38103 D11 -0.55430 -0.00092 0.00000 -0.16865 -0.16820 -0.72251 D12 -3.04608 -0.00142 0.00000 -0.18130 -0.18055 3.05655 D13 -1.05410 0.00051 0.00000 0.03791 0.03697 -1.01713 D14 3.14085 0.00073 0.00000 0.02257 0.02166 -3.12067 D15 0.64908 0.00024 0.00000 0.00991 0.00931 0.65839 D16 -0.73319 -0.00063 0.00000 -0.03890 -0.03844 -0.77163 D17 -3.13814 0.00070 0.00000 0.05662 0.05693 -3.08122 D18 0.65209 -0.00078 0.00000 -0.05246 -0.05296 0.59913 D19 2.02778 0.00002 0.00000 0.02157 0.02224 2.05002 D20 -0.37718 0.00135 0.00000 0.11709 0.11761 -0.25957 D21 -2.87013 -0.00014 0.00000 0.00801 0.00772 -2.86241 D22 -3.10573 0.00024 0.00000 -0.05002 -0.05123 3.12622 D23 -1.04824 0.00083 0.00000 0.01923 0.01737 -1.03088 D24 1.54027 -0.00080 0.00000 -0.13529 -0.13496 1.40531 D25 -1.38973 -0.00031 0.00000 -0.04876 -0.04878 -1.43851 D26 0.66775 0.00028 0.00000 0.02049 0.01982 0.68757 D27 -3.02691 -0.00135 0.00000 -0.13403 -0.13251 3.12376 D28 1.10140 -0.00013 0.00000 -0.08701 -0.08717 1.01423 D29 -3.12430 0.00046 0.00000 -0.01776 -0.01857 3.14031 D30 -0.53578 -0.00117 0.00000 -0.17228 -0.17090 -0.70668 D31 0.74611 0.00059 0.00000 0.03691 0.03677 0.78288 D32 -1.99985 -0.00011 0.00000 -0.03085 -0.03071 -2.03055 D33 -0.70371 0.00215 0.00000 0.14527 0.14680 -0.55691 D34 2.83351 0.00146 0.00000 0.07751 0.07932 2.91284 D35 3.10249 -0.00113 0.00000 -0.00292 -0.00412 3.09837 D36 0.35653 -0.00182 0.00000 -0.07067 -0.07160 0.28493 D37 -0.73011 -0.00023 0.00000 -0.05540 -0.05470 -0.78481 D38 0.66213 -0.00044 0.00000 -0.08082 -0.08064 0.58149 D39 -3.10733 0.00005 0.00000 -0.03262 -0.03258 -3.13991 D40 2.01643 0.00035 0.00000 0.00948 0.01027 2.02670 D41 -2.87452 0.00014 0.00000 -0.01593 -0.01566 -2.89018 D42 -0.36079 0.00063 0.00000 0.03226 0.03239 -0.32839 Item Value Threshold Converged? Maximum Force 0.005906 0.000450 NO RMS Force 0.001191 0.000300 NO Maximum Displacement 0.201869 0.001800 NO RMS Displacement 0.052661 0.001200 NO Predicted change in Energy=-1.978433D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.120921 -1.168256 -0.249545 2 6 0 -0.234940 -2.177735 0.096788 3 6 0 1.076363 -1.884351 0.467041 4 6 0 -0.356342 -0.532422 -2.009537 5 6 0 0.939625 -0.220674 -1.640351 6 6 0 1.838834 -1.225449 -1.312339 7 1 0 -2.120540 -1.397861 -0.573415 8 1 0 -0.467716 -3.184092 -0.204826 9 1 0 1.147274 0.784788 -1.317631 10 1 0 1.770889 -2.171930 -1.816079 11 1 0 2.838101 -0.949276 -1.028120 12 1 0 -1.033125 -0.210265 0.226927 13 1 0 1.760956 -2.687076 0.677346 14 1 0 1.289078 -0.982004 1.009240 15 1 0 -0.554662 -1.449632 -2.529973 16 1 0 -1.049775 0.261160 -2.221277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387068 0.000000 3 C 2.419576 1.393800 0.000000 4 C 2.021494 2.675519 3.164458 0.000000 5 C 2.660471 2.868335 2.688423 1.383117 0.000000 6 C 3.145307 2.681982 2.044922 2.405238 1.387712 7 H 1.075569 2.147758 3.396971 2.433892 3.448004 8 H 2.119498 1.076062 2.127185 3.209477 3.580948 9 H 3.178034 3.561972 3.211602 2.115333 1.076206 10 H 3.438598 2.771723 2.403686 2.692680 2.128211 11 H 4.040790 3.495442 2.492708 3.367701 2.123652 12 H 1.073536 2.127198 2.703730 2.358726 2.716353 13 H 3.386910 2.140111 1.075762 4.042873 3.482735 14 H 2.725312 2.141255 1.073991 3.467354 2.778862 15 H 2.366468 2.744491 3.439668 1.073060 2.129473 16 H 2.436395 3.462021 4.043604 1.074920 2.127756 6 7 8 9 10 6 C 0.000000 7 H 4.031424 0.000000 8 H 3.222273 2.461363 0.000000 9 H 2.125873 3.999553 4.427024 0.000000 10 H 1.074336 4.157719 2.938020 3.062602 0.000000 11 H 1.074982 4.999611 4.074389 2.439198 1.804080 12 H 3.412929 1.798166 3.057735 2.851303 3.985536 13 H 2.470073 4.276973 2.447904 4.050972 2.546103 14 H 2.398172 3.781961 3.067487 2.925063 3.103304 15 H 2.694756 2.506547 2.902106 3.059246 2.537626 16 H 3.373460 2.571835 4.034182 2.432650 3.747033 11 12 13 14 15 11 H 0.000000 12 H 4.136141 0.000000 13 H 2.662481 3.760898 0.000000 14 H 2.559566 2.569089 1.800026 0.000000 15 H 3.743895 3.060302 4.144906 4.017970 0.000000 16 H 4.243153 2.493235 4.999431 4.177551 1.807550 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 -0.874294 -1.277145 -0.259215 2 6 0 -1.405715 -0.113518 0.276994 3 6 0 -1.085029 1.133235 -0.257278 4 6 0 1.072212 -1.122531 0.263899 5 6 0 1.398853 0.104999 -0.283357 6 6 0 0.888383 1.275668 0.259504 7 1 0 -1.090492 -2.235715 0.178108 8 1 0 -1.817030 -0.153165 1.270553 9 1 0 1.785261 0.126112 -1.287580 10 1 0 0.718975 1.329497 1.319033 11 1 0 1.160591 2.213200 -0.190520 12 1 0 -0.671129 -1.321458 -1.312419 13 1 0 -1.464852 2.024724 0.209889 14 1 0 -0.921159 1.235435 -1.313762 15 1 0 0.888320 -1.202472 1.318058 16 1 0 1.445062 -2.020405 -0.194641 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5853160 4.0320216 2.4714750 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7606810755 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998194 -0.001492 -0.000701 -0.060058 Ang= -6.89 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724649. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618557561 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001979989 0.004936069 -0.001267572 2 6 0.001591345 -0.001255319 0.005620288 3 6 -0.002539441 0.000944070 -0.006018262 4 6 -0.004480235 -0.001475146 0.002908745 5 6 0.003415113 -0.000219479 -0.003765012 6 6 -0.000136950 0.001119341 0.000886939 7 1 0.000311198 -0.002991920 0.002132606 8 1 0.000921133 0.000287155 -0.000701494 9 1 0.000820844 -0.000579398 -0.000236247 10 1 0.000357249 0.000800636 -0.000512486 11 1 0.000571418 -0.001085784 0.001765433 12 1 -0.001138487 -0.000976797 0.003057423 13 1 -0.001380101 -0.000765415 0.000695213 14 1 -0.001733164 -0.000218545 0.000520219 15 1 0.001343015 0.001271021 -0.003187092 16 1 0.000097075 0.000209511 -0.001898702 ------------------------------------------------------------------- Cartesian Forces: Max 0.006018262 RMS 0.002163470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007052824 RMS 0.001557421 Search for a saddle point. Step number 24 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 15 16 18 19 20 21 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 --- -0.08834 0.00697 0.01019 0.01637 0.02249 Eigenvalues --- 0.02445 0.02685 0.03025 0.03310 0.03800 Eigenvalues --- 0.04114 0.04613 0.04890 0.05573 0.06908 Eigenvalues --- 0.08728 0.08928 0.09277 0.11240 0.11946 Eigenvalues --- 0.12173 0.12747 0.14665 0.15254 0.15358 Eigenvalues --- 0.15770 0.20656 0.29958 0.34350 0.34371 Eigenvalues --- 0.34438 0.34445 0.34463 0.34517 0.34544 Eigenvalues --- 0.34557 0.34599 0.34715 0.43731 0.44368 Eigenvalues --- 0.52778 0.575641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D39 A10 D3 D1 D42 1 0.23895 -0.23363 0.23221 0.22925 0.22659 D4 D2 A16 D18 D22 1 0.22525 0.22229 0.21888 -0.18852 0.18733 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02079 0.11339 -0.00239 -0.08834 2 R2 -0.63046 0.05320 -0.00012 0.00697 3 R3 0.00112 -0.00010 0.00111 0.01019 4 R4 0.00053 0.00113 -0.00283 0.01637 5 R5 -0.02504 -0.11138 -0.00010 0.02249 6 R6 -0.00069 -0.00196 -0.00061 0.02445 7 R7 0.65712 0.17626 0.00142 0.02685 8 R8 -0.00236 -0.00397 0.00028 0.03025 9 R9 -0.00252 -0.00569 0.00018 0.03310 10 R10 -0.02559 0.09246 0.00030 0.03800 11 R11 -0.00256 -0.00050 -0.00026 0.04114 12 R12 -0.00240 0.00198 -0.00095 0.04613 13 R13 0.02149 -0.14064 0.00267 0.04890 14 R14 -0.00068 -0.00379 0.00185 0.05573 15 R15 0.00057 -0.00724 0.00190 0.06908 16 R16 0.00109 -0.00239 -0.00078 0.08728 17 A1 0.06617 0.15971 0.00042 0.08928 18 A2 0.00708 -0.07734 0.00232 0.09277 19 A3 -0.01647 -0.02581 0.00061 0.11240 20 A4 -0.04390 -0.04780 -0.00052 0.11946 21 A5 0.03493 0.06121 -0.00105 0.12173 22 A6 -0.01984 0.00030 0.00117 0.12747 23 A7 -0.00156 0.05427 0.00083 0.14665 24 A8 0.00123 -0.03161 0.00027 0.15254 25 A9 -0.00254 -0.01954 -0.00062 0.15358 26 A10 -0.08448 -0.23363 0.00304 0.15770 27 A11 0.00571 0.09641 -0.00631 0.20656 28 A12 0.01011 0.01719 -0.00456 0.29958 29 A13 0.03396 0.00320 -0.00015 0.34350 30 A14 -0.01902 -0.04317 -0.00012 0.34371 31 A15 0.01618 0.03308 0.00039 0.34438 32 A16 -0.08384 0.21888 -0.00016 0.34445 33 A17 -0.01877 -0.01161 -0.00079 0.34463 34 A18 0.03345 -0.02640 -0.00016 0.34517 35 A19 0.00742 -0.03242 0.00051 0.34544 36 A20 0.00619 -0.05107 -0.00015 0.34557 37 A21 0.01693 -0.00632 0.00017 0.34599 38 A22 -0.00573 0.00246 -0.00065 0.34715 39 A23 -0.00062 0.00108 -0.00157 0.43731 40 A24 0.00351 -0.00721 -0.00338 0.44368 41 A25 0.05776 -0.14428 -0.00321 0.52778 42 A26 0.04030 -0.08829 -0.00864 0.57564 43 A27 -0.03959 -0.00399 0.000001000.00000 44 A28 -0.01550 -0.00599 0.000001000.00000 45 A29 -0.00085 0.15187 0.000001000.00000 46 A30 -0.01763 0.01291 0.000001000.00000 47 D1 0.09364 0.22925 0.000001000.00000 48 D2 0.10422 0.22229 0.000001000.00000 49 D3 0.05432 0.23221 0.000001000.00000 50 D4 0.06490 0.22525 0.000001000.00000 51 D5 -0.01477 0.01024 0.000001000.00000 52 D6 -0.00418 0.00328 0.000001000.00000 53 D7 0.01549 0.09303 0.000001000.00000 54 D8 0.07611 0.00442 0.000001000.00000 55 D9 0.10323 0.17916 0.000001000.00000 56 D10 -0.08629 0.02288 0.000001000.00000 57 D11 -0.02567 -0.06573 0.000001000.00000 58 D12 0.00145 0.10900 0.000001000.00000 59 D13 -0.04632 -0.02363 0.000001000.00000 60 D14 0.01429 -0.11224 0.000001000.00000 61 D15 0.04142 0.06249 0.000001000.00000 62 D16 0.03592 0.05221 0.000001000.00000 63 D17 0.01203 0.12446 0.000001000.00000 64 D18 -0.05890 -0.18852 0.000001000.00000 65 D19 0.02599 0.05706 0.000001000.00000 66 D20 0.00211 0.12931 0.000001000.00000 67 D21 -0.06883 -0.18367 0.000001000.00000 68 D22 0.00086 0.18733 0.000001000.00000 69 D23 0.04618 0.09482 0.000001000.00000 70 D24 0.09805 0.01822 0.000001000.00000 71 D25 -0.09799 0.08760 0.000001000.00000 72 D26 -0.05267 -0.00491 0.000001000.00000 73 D27 -0.00080 -0.08151 0.000001000.00000 74 D28 -0.04478 0.08062 0.000001000.00000 75 D29 0.00054 -0.01188 0.000001000.00000 76 D30 0.05241 -0.08848 0.000001000.00000 77 D31 -0.01859 0.10782 0.000001000.00000 78 D32 -0.00964 0.12163 0.000001000.00000 79 D33 0.07509 -0.06248 0.000001000.00000 80 D34 0.08403 -0.04866 0.000001000.00000 81 D35 0.00433 0.13310 0.000001000.00000 82 D36 0.01328 0.14691 0.000001000.00000 83 D37 -0.09390 0.16001 0.000001000.00000 84 D38 0.01439 -0.05870 0.000001000.00000 85 D39 -0.05404 0.23895 0.000001000.00000 86 D40 -0.10368 0.14766 0.000001000.00000 87 D41 0.00461 -0.07105 0.000001000.00000 88 D42 -0.06381 0.22659 0.000001000.00000 RFO step: Lambda0=6.484758718D-05 Lambda=-1.52242992D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01756519 RMS(Int)= 0.00040379 Iteration 2 RMS(Cart)= 0.00034148 RMS(Int)= 0.00027268 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00027268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62118 -0.00195 0.00000 0.00446 0.00439 2.62557 R2 5.94377 0.00257 0.00000 0.00725 0.00729 5.95106 R3 2.03253 -0.00029 0.00000 0.00101 0.00101 2.03354 R4 2.02869 0.00039 0.00000 0.00106 0.00106 2.02975 R5 2.63390 -0.00705 0.00000 -0.00742 -0.00748 2.62642 R6 2.03346 -0.00027 0.00000 -0.00043 -0.00043 2.03303 R7 5.97996 0.00166 0.00000 -0.02574 -0.02567 5.95428 R8 2.03289 -0.00017 0.00000 0.00071 0.00071 2.03360 R9 2.02955 -0.00026 0.00000 0.00066 0.00066 2.03021 R10 2.61371 0.00298 0.00000 0.01218 0.01213 2.62584 R11 2.02779 0.00021 0.00000 0.00201 0.00201 2.02980 R12 2.03131 0.00047 0.00000 0.00208 0.00208 2.03338 R13 2.62239 -0.00057 0.00000 0.00402 0.00395 2.62634 R14 2.03373 -0.00045 0.00000 -0.00076 -0.00076 2.03297 R15 2.03020 -0.00049 0.00000 -0.00019 -0.00019 2.03001 R16 2.03142 0.00072 0.00000 0.00219 0.00219 2.03361 A1 1.01228 -0.00004 0.00000 -0.00355 -0.00327 1.00902 A2 2.11001 -0.00094 0.00000 -0.03061 -0.03069 2.07932 A3 2.07875 0.00001 0.00000 -0.00322 -0.00371 2.07504 A4 2.44796 0.00077 0.00000 0.00824 0.00752 2.45549 A5 1.66015 0.00082 0.00000 0.03195 0.03145 1.69161 A6 1.98248 -0.00012 0.00000 0.00441 0.00295 1.98543 A7 2.11072 -0.00224 0.00000 -0.00534 -0.00552 2.10520 A8 2.06289 0.00197 0.00000 -0.00085 -0.00104 2.06185 A9 2.06557 0.00011 0.00000 -0.00310 -0.00324 2.06233 A10 0.99569 0.00442 0.00000 0.00927 0.00949 1.00518 A11 2.08699 -0.00269 0.00000 -0.01010 -0.01032 2.07667 A12 2.09128 -0.00044 0.00000 -0.01293 -0.01321 2.07807 A13 2.43397 -0.00127 0.00000 0.01558 0.01560 2.44957 A14 1.69696 -0.00061 0.00000 0.00266 0.00254 1.69950 A15 1.98472 0.00152 0.00000 0.00133 0.00079 1.98551 A16 1.00412 -0.00052 0.00000 0.00574 0.00591 1.01003 A17 1.66903 0.00080 0.00000 0.01930 0.01925 1.68828 A18 2.43663 0.00129 0.00000 0.01989 0.01970 2.45634 A19 2.08896 -0.00094 0.00000 -0.01385 -0.01440 2.07457 A20 2.08361 0.00087 0.00000 -0.00384 -0.00417 2.07944 A21 2.00015 -0.00101 0.00000 -0.01232 -0.01334 1.98681 A22 2.10255 -0.00021 0.00000 0.00053 0.00026 2.10281 A23 2.06168 0.00123 0.00000 0.00141 0.00138 2.06306 A24 2.07208 -0.00100 0.00000 -0.00893 -0.00890 2.06318 A25 0.99673 0.00354 0.00000 0.01019 0.01028 1.00701 A26 1.68599 0.00015 0.00000 0.01083 0.01083 1.69683 A27 2.46661 -0.00200 0.00000 -0.01394 -0.01408 2.45253 A28 2.07839 -0.00029 0.00000 -0.00317 -0.00336 2.07503 A29 2.07010 -0.00150 0.00000 0.00824 0.00854 2.07864 A30 1.99226 0.00082 0.00000 -0.00715 -0.00723 1.98503 D1 0.77573 -0.00088 0.00000 -0.01167 -0.01175 0.76398 D2 -2.04639 -0.00037 0.00000 0.02158 0.02153 -2.02487 D3 3.09802 0.00031 0.00000 0.00647 0.00630 3.10432 D4 0.27589 0.00083 0.00000 0.03972 0.03958 0.31548 D5 -0.56564 -0.00197 0.00000 -0.05570 -0.05543 -0.62106 D6 2.89542 -0.00145 0.00000 -0.02245 -0.02215 2.87328 D7 -3.13461 -0.00193 0.00000 -0.01072 -0.01077 3.13780 D8 1.04504 -0.00060 0.00000 0.00304 0.00291 1.04795 D9 -1.45909 0.00079 0.00000 0.02248 0.02233 -1.43676 D10 1.38103 -0.00006 0.00000 0.04586 0.04613 1.42716 D11 -0.72251 0.00128 0.00000 0.05962 0.05981 -0.66269 D12 3.05655 0.00266 0.00000 0.07907 0.07923 3.13578 D13 -1.01713 -0.00245 0.00000 -0.03527 -0.03540 -1.05253 D14 -3.12067 -0.00112 0.00000 -0.02152 -0.02172 3.14080 D15 0.65839 0.00027 0.00000 -0.00207 -0.00230 0.65609 D16 -0.77163 -0.00167 0.00000 0.00558 0.00568 -0.76595 D17 -3.08122 -0.00189 0.00000 -0.01846 -0.01830 -3.09951 D18 0.59913 0.00098 0.00000 0.02598 0.02587 0.62500 D19 2.05002 -0.00186 0.00000 -0.02732 -0.02722 2.02280 D20 -0.25957 -0.00208 0.00000 -0.05136 -0.05120 -0.31076 D21 -2.86241 0.00079 0.00000 -0.00692 -0.00703 -2.86944 D22 3.12622 -0.00011 0.00000 0.01104 0.01101 3.13724 D23 -1.03088 -0.00166 0.00000 -0.02070 -0.02083 -1.05171 D24 1.40531 -0.00034 0.00000 0.02023 0.02032 1.42563 D25 -1.43851 0.00096 0.00000 -0.00267 -0.00273 -1.44124 D26 0.68757 -0.00059 0.00000 -0.03441 -0.03457 0.65300 D27 3.12376 0.00073 0.00000 0.00651 0.00658 3.13033 D28 1.01423 0.00107 0.00000 0.03082 0.03086 1.04509 D29 3.14031 -0.00048 0.00000 -0.00092 -0.00098 3.13933 D30 -0.70668 0.00084 0.00000 0.04000 0.04016 -0.66652 D31 0.78288 -0.00055 0.00000 -0.02071 -0.02075 0.76213 D32 -2.03055 -0.00044 0.00000 0.00467 0.00470 -2.02586 D33 -0.55691 -0.00202 0.00000 -0.06277 -0.06250 -0.61942 D34 2.91284 -0.00192 0.00000 -0.03739 -0.03706 2.87578 D35 3.09837 0.00060 0.00000 0.00550 0.00525 3.10362 D36 0.28493 0.00071 0.00000 0.03088 0.03070 0.31563 D37 -0.78481 -0.00207 0.00000 0.02011 0.02017 -0.76464 D38 0.58149 0.00085 0.00000 0.04469 0.04467 0.62616 D39 -3.13991 -0.00068 0.00000 0.03857 0.03855 -3.10136 D40 2.02670 -0.00177 0.00000 -0.00349 -0.00338 2.02332 D41 -2.89018 0.00115 0.00000 0.02109 0.02112 -2.86906 D42 -0.32839 -0.00037 0.00000 0.01497 0.01500 -0.31339 Item Value Threshold Converged? Maximum Force 0.007053 0.000450 NO RMS Force 0.001557 0.000300 NO Maximum Displacement 0.070956 0.001800 NO RMS Displacement 0.017552 0.001200 NO Predicted change in Energy=-7.629745D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.122719 -1.163858 -0.242955 2 6 0 -0.234198 -2.174816 0.101864 3 6 0 1.076839 -1.875641 0.453061 4 6 0 -0.361969 -0.529218 -2.005590 5 6 0 0.947468 -0.222015 -1.656581 6 6 0 1.839545 -1.229690 -1.309683 7 1 0 -2.122195 -1.425016 -0.544358 8 1 0 -0.458308 -3.177663 -0.216714 9 1 0 1.167115 0.782618 -1.340636 10 1 0 1.779038 -2.174085 -1.818056 11 1 0 2.837454 -0.963854 -1.007048 12 1 0 -1.056618 -0.219491 0.264475 13 1 0 1.753488 -2.681771 0.677489 14 1 0 1.276910 -0.976087 1.005318 15 1 0 -0.554601 -1.434812 -2.550140 16 1 0 -1.044149 0.270323 -2.236200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389391 0.000000 3 C 2.414359 1.389844 0.000000 4 C 2.021976 2.676879 3.150871 0.000000 5 C 2.677887 2.881301 2.683618 1.389535 0.000000 6 C 3.149166 2.680698 2.026386 2.412802 1.389801 7 H 1.076104 2.131745 3.381084 2.456837 3.479524 8 H 2.120741 1.075834 2.121447 3.197439 3.575650 9 H 3.199533 3.576438 3.208090 2.121598 1.075804 10 H 3.452781 2.781944 2.395856 2.706412 2.127947 11 H 4.038169 3.482982 2.462324 3.379690 2.131727 12 H 1.074097 2.127467 2.707404 2.394089 2.776117 13 H 3.379918 2.130550 1.076136 4.038262 3.485391 14 H 2.711395 2.129936 1.074342 3.457048 2.786191 15 H 2.391500 2.771893 3.446033 1.074123 2.127330 16 H 2.456842 3.478688 4.041767 1.076019 2.131876 6 7 8 9 10 6 C 0.000000 7 H 4.039710 0.000000 8 H 3.204576 2.438779 0.000000 9 H 2.121911 4.040702 4.425949 0.000000 10 H 1.074237 4.171694 2.928682 3.056873 0.000000 11 H 1.076141 5.002487 4.048163 2.439565 1.800732 12 H 3.447642 1.800821 3.056191 2.919862 4.024714 13 H 2.462681 4.253618 2.436709 4.051994 2.546790 14 H 2.395851 3.762572 3.057986 2.934042 3.107856 15 H 2.704208 2.545704 2.914048 3.056828 2.555062 16 H 3.379965 2.626535 4.038581 2.440117 3.757707 11 12 13 14 15 11 H 0.000000 12 H 4.163490 0.000000 13 H 2.638918 3.759003 0.000000 14 H 2.546579 2.562545 1.801099 0.000000 15 H 3.756190 3.106619 4.159299 4.025685 0.000000 16 H 4.254509 2.548224 5.003121 4.177115 1.801583 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 -0.969715 -1.212396 -0.258961 2 6 0 -1.412859 -0.009921 0.277774 3 6 0 -0.988715 1.201884 -0.254480 4 6 0 0.984785 -1.200144 0.258890 5 6 0 1.414221 0.007258 -0.278301 6 6 0 0.972718 1.212623 0.254348 7 1 0 -1.285800 -2.136204 0.193442 8 1 0 -1.803925 -0.015219 1.280000 9 1 0 1.806418 0.007211 -1.280068 10 1 0 0.819485 1.286192 1.315051 11 1 0 1.289771 2.133996 -0.202413 12 1 0 -0.813558 -1.281110 -1.319422 13 1 0 -1.317276 2.117278 0.206138 14 1 0 -0.836308 1.281331 -1.314986 15 1 0 0.826387 -1.268857 1.319046 16 1 0 1.312191 -2.120443 -0.192410 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5861639 4.0247942 2.4670379 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6113755909 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999346 0.000764 -0.000878 0.036146 Ang= 4.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619312862 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000251218 0.000348371 -0.000368259 2 6 0.000684489 0.000152880 0.000349843 3 6 -0.000661053 -0.000052851 -0.000472473 4 6 -0.000178768 -0.000259780 0.000601643 5 6 0.000408890 -0.000681043 0.000428778 6 6 -0.000280186 0.000336894 -0.000262040 7 1 0.000158766 -0.000256046 0.000107603 8 1 0.000070348 -0.000040623 -0.000004750 9 1 0.000001568 0.000013025 0.000006816 10 1 -0.000194205 -0.000029832 0.000081857 11 1 -0.000198224 0.000167135 0.000037243 12 1 0.000076635 0.000085340 0.000097667 13 1 -0.000094514 0.000047343 -0.000108956 14 1 -0.000316831 0.000035759 -0.000191650 15 1 0.000047526 0.000057428 -0.000242899 16 1 0.000224342 0.000076000 -0.000060424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000684489 RMS 0.000276356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000944590 RMS 0.000165658 Search for a saddle point. Step number 25 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 20 21 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 --- -0.07842 0.00738 0.00954 0.01752 0.02219 Eigenvalues --- 0.02408 0.02705 0.02986 0.03190 0.03827 Eigenvalues --- 0.04151 0.04458 0.04804 0.05647 0.06982 Eigenvalues --- 0.08708 0.09034 0.09262 0.11265 0.11867 Eigenvalues --- 0.12114 0.12686 0.14845 0.15148 0.15262 Eigenvalues --- 0.15800 0.20672 0.29947 0.34354 0.34371 Eigenvalues --- 0.34443 0.34444 0.34463 0.34518 0.34544 Eigenvalues --- 0.34561 0.34599 0.34723 0.43507 0.44173 Eigenvalues --- 0.52745 0.572131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D4 D3 A10 D2 D42 1 0.25918 0.24903 -0.24281 0.23781 0.23759 D1 D39 A16 D21 D35 1 0.22766 0.22241 0.19856 -0.19182 0.18107 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02115 0.09925 0.00018 -0.07842 2 R2 -0.63197 0.00217 0.00029 0.00738 3 R3 0.00111 -0.00094 0.00005 0.00954 4 R4 0.00052 0.00262 -0.00018 0.01752 5 R5 -0.02527 -0.11745 -0.00001 0.02219 6 R6 -0.00073 -0.00136 0.00003 0.02408 7 R7 0.65634 0.14732 0.00002 0.02705 8 R8 -0.00238 -0.00623 -0.00002 0.02986 9 R9 -0.00255 -0.00835 -0.00007 0.03190 10 R10 -0.02523 0.09161 -0.00003 0.03827 11 R11 -0.00256 0.00212 0.00014 0.04151 12 R12 -0.00238 -0.00013 0.00009 0.04458 13 R13 0.02114 -0.13891 -0.00008 0.04804 14 R14 -0.00073 -0.00367 0.00005 0.05647 15 R15 0.00053 -0.00658 -0.00039 0.06982 16 R16 0.00111 -0.00590 -0.00014 0.08708 17 A1 0.06565 0.16268 -0.00004 0.09034 18 A2 0.00393 -0.08754 0.00016 0.09262 19 A3 -0.01880 -0.04500 0.00049 0.11265 20 A4 -0.04190 -0.02944 0.00006 0.11867 21 A5 0.03748 0.05432 0.00022 0.12114 22 A6 -0.01927 0.00235 -0.00027 0.12686 23 A7 -0.00190 0.04264 0.00017 0.14845 24 A8 0.00191 -0.02750 0.00013 0.15148 25 A9 -0.00355 -0.01714 0.00002 0.15262 26 A10 -0.08460 -0.24281 0.00033 0.15800 27 A11 0.00744 0.09853 -0.00014 0.20672 28 A12 0.01097 0.01745 0.00044 0.29947 29 A13 0.03338 -0.02049 -0.00013 0.34354 30 A14 -0.02014 -0.03776 -0.00010 0.34371 31 A15 0.01627 0.05189 -0.00014 0.34443 32 A16 -0.08363 0.19856 0.00002 0.34444 33 A17 -0.02026 0.00073 -0.00010 0.34463 34 A18 0.03313 -0.00349 -0.00004 0.34518 35 A19 0.00952 -0.06160 0.00000 0.34544 36 A20 0.00810 -0.05994 -0.00012 0.34561 37 A21 0.01665 -0.00280 0.00002 0.34599 38 A22 -0.00583 0.00284 0.00003 0.34723 39 A23 -0.00137 0.00364 -0.00055 0.43507 40 A24 0.00382 -0.00188 -0.00011 0.44173 41 A25 0.05847 -0.17025 -0.00035 0.52745 42 A26 0.04084 -0.06863 -0.00088 0.57213 43 A27 -0.04028 -0.02084 0.000001000.00000 44 A28 -0.01713 -0.00031 0.000001000.00000 45 A29 0.00119 0.14134 0.000001000.00000 46 A30 -0.01833 0.02334 0.000001000.00000 47 D1 0.09307 0.22766 0.000001000.00000 48 D2 0.10497 0.23781 0.000001000.00000 49 D3 0.05267 0.24903 0.000001000.00000 50 D4 0.06456 0.25918 0.000001000.00000 51 D5 -0.01664 0.00954 0.000001000.00000 52 D6 -0.00475 0.01969 0.000001000.00000 53 D7 0.01604 0.09459 0.000001000.00000 54 D8 0.07601 0.01331 0.000001000.00000 55 D9 0.10344 0.14266 0.000001000.00000 56 D10 -0.08502 0.03872 0.000001000.00000 57 D11 -0.02505 -0.04256 0.000001000.00000 58 D12 0.00239 0.08679 0.000001000.00000 59 D13 -0.04574 -0.03129 0.000001000.00000 60 D14 0.01422 -0.11257 0.000001000.00000 61 D15 0.04166 0.01678 0.000001000.00000 62 D16 0.03514 0.05015 0.000001000.00000 63 D17 0.01134 0.14774 0.000001000.00000 64 D18 -0.05811 -0.17963 0.000001000.00000 65 D19 0.02432 0.03797 0.000001000.00000 66 D20 0.00051 0.13556 0.000001000.00000 67 D21 -0.06893 -0.19182 0.000001000.00000 68 D22 0.00117 0.16038 0.000001000.00000 69 D23 0.04484 0.04092 0.000001000.00000 70 D24 0.09900 0.02975 0.000001000.00000 71 D25 -0.09837 0.05673 0.000001000.00000 72 D26 -0.05470 -0.06273 0.000001000.00000 73 D27 -0.00054 -0.07389 0.000001000.00000 74 D28 -0.04351 0.06224 0.000001000.00000 75 D29 0.00017 -0.05721 0.000001000.00000 76 D30 0.05433 -0.06838 0.000001000.00000 77 D31 -0.01819 0.13198 0.000001000.00000 78 D32 -0.00833 0.11789 0.000001000.00000 79 D33 0.07352 -0.05023 0.000001000.00000 80 D34 0.08338 -0.06432 0.000001000.00000 81 D35 0.00462 0.18107 0.000001000.00000 82 D36 0.01448 0.16699 0.000001000.00000 83 D37 -0.09160 0.12126 0.000001000.00000 84 D38 0.01630 -0.08709 0.000001000.00000 85 D39 -0.05267 0.22241 0.000001000.00000 86 D40 -0.10249 0.13644 0.000001000.00000 87 D41 0.00540 -0.07191 0.000001000.00000 88 D42 -0.06357 0.23759 0.000001000.00000 RFO step: Lambda0=4.033621273D-07 Lambda=-2.44449808D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00571955 RMS(Int)= 0.00001494 Iteration 2 RMS(Cart)= 0.00001610 RMS(Int)= 0.00000561 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62557 0.00002 0.00000 -0.00070 -0.00070 2.62487 R2 5.95106 -0.00043 0.00000 -0.00744 -0.00744 5.94362 R3 2.03354 -0.00012 0.00000 -0.00020 -0.00020 2.03335 R4 2.02975 0.00013 0.00000 0.00045 0.00045 2.03020 R5 2.62642 -0.00094 0.00000 -0.00150 -0.00149 2.62493 R6 2.03303 0.00002 0.00000 0.00007 0.00007 2.03310 R7 5.95428 -0.00053 0.00000 -0.01082 -0.01082 5.94346 R8 2.03360 -0.00012 0.00000 -0.00036 -0.00036 2.03324 R9 2.03021 -0.00013 0.00000 -0.00020 -0.00020 2.03002 R10 2.62584 0.00012 0.00000 -0.00015 -0.00015 2.62569 R11 2.02980 0.00007 0.00000 0.00031 0.00031 2.03011 R12 2.03338 -0.00007 0.00000 -0.00013 -0.00013 2.03325 R13 2.62634 -0.00065 0.00000 -0.00123 -0.00123 2.62512 R14 2.03297 0.00001 0.00000 0.00013 0.00013 2.03310 R15 2.03001 0.00000 0.00000 0.00016 0.00016 2.03017 R16 2.03361 -0.00013 0.00000 -0.00040 -0.00040 2.03321 A1 1.00902 0.00005 0.00000 -0.00134 -0.00134 1.00768 A2 2.07932 -0.00011 0.00000 -0.00321 -0.00321 2.07611 A3 2.07504 0.00000 0.00000 0.00132 0.00132 2.07636 A4 2.45549 0.00000 0.00000 -0.00194 -0.00195 2.45354 A5 1.69161 -0.00005 0.00000 0.00442 0.00442 1.69602 A6 1.98543 0.00009 0.00000 0.00037 0.00037 1.98580 A7 2.10520 -0.00002 0.00000 -0.00248 -0.00248 2.10272 A8 2.06185 0.00008 0.00000 0.00106 0.00106 2.06291 A9 2.06233 -0.00007 0.00000 0.00054 0.00054 2.06287 A10 1.00518 0.00013 0.00000 0.00348 0.00349 1.00866 A11 2.07667 -0.00006 0.00000 0.00043 0.00041 2.07708 A12 2.07807 -0.00017 0.00000 -0.00310 -0.00310 2.07497 A13 2.44957 0.00000 0.00000 0.00577 0.00577 2.45534 A14 1.69950 -0.00022 0.00000 -0.00584 -0.00584 1.69367 A15 1.98551 0.00022 0.00000 0.00043 0.00043 1.98594 A16 1.01003 -0.00007 0.00000 -0.00308 -0.00309 1.00695 A17 1.68828 0.00015 0.00000 0.00757 0.00756 1.69585 A18 2.45634 -0.00001 0.00000 -0.00224 -0.00226 2.45408 A19 2.07457 -0.00002 0.00000 -0.00031 -0.00031 2.07426 A20 2.07944 0.00001 0.00000 -0.00259 -0.00260 2.07684 A21 1.98681 -0.00005 0.00000 -0.00034 -0.00036 1.98646 A22 2.10281 0.00019 0.00000 -0.00061 -0.00060 2.10221 A23 2.06306 -0.00006 0.00000 0.00008 0.00007 2.06313 A24 2.06318 -0.00010 0.00000 0.00032 0.00031 2.06349 A25 1.00701 -0.00005 0.00000 0.00098 0.00098 1.00799 A26 1.69683 -0.00002 0.00000 -0.00304 -0.00304 1.69378 A27 2.45253 -0.00011 0.00000 0.00333 0.00333 2.45587 A28 2.07503 0.00000 0.00000 -0.00006 -0.00006 2.07497 A29 2.07864 -0.00006 0.00000 -0.00114 -0.00114 2.07750 A30 1.98503 0.00014 0.00000 0.00052 0.00052 1.98555 D1 0.76398 -0.00007 0.00000 -0.00140 -0.00139 0.76259 D2 -2.02487 -0.00002 0.00000 0.00126 0.00126 -2.02361 D3 3.10432 -0.00002 0.00000 -0.00285 -0.00285 3.10148 D4 0.31548 0.00003 0.00000 -0.00020 -0.00019 0.31528 D5 -0.62106 -0.00004 0.00000 -0.00552 -0.00552 -0.62659 D6 2.87328 0.00001 0.00000 -0.00287 -0.00287 2.87041 D7 3.13780 0.00000 0.00000 0.00676 0.00676 -3.13863 D8 1.04795 -0.00003 0.00000 0.00505 0.00505 1.05300 D9 -1.43676 -0.00009 0.00000 0.00443 0.00444 -1.43233 D10 1.42716 0.00013 0.00000 0.01266 0.01266 1.43982 D11 -0.66269 0.00011 0.00000 0.01095 0.01095 -0.65174 D12 3.13578 0.00004 0.00000 0.01034 0.01033 -3.13707 D13 -1.05253 0.00002 0.00000 0.00574 0.00574 -1.04679 D14 3.14080 -0.00001 0.00000 0.00404 0.00404 -3.13835 D15 0.65609 -0.00008 0.00000 0.00342 0.00342 0.65951 D16 -0.76595 0.00006 0.00000 0.00439 0.00438 -0.76156 D17 -3.09951 0.00001 0.00000 -0.00291 -0.00292 -3.10243 D18 0.62500 -0.00004 0.00000 0.00110 0.00110 0.62610 D19 2.02280 0.00004 0.00000 0.00183 0.00183 2.02464 D20 -0.31076 -0.00001 0.00000 -0.00547 -0.00547 -0.31623 D21 -2.86944 -0.00006 0.00000 -0.00146 -0.00145 -2.87089 D22 3.13724 0.00000 0.00000 0.00472 0.00471 -3.14123 D23 -1.05171 -0.00011 0.00000 0.00007 0.00006 -1.05165 D24 1.42563 0.00006 0.00000 0.01149 0.01148 1.43711 D25 -1.44124 0.00005 0.00000 0.00661 0.00662 -1.43463 D26 0.65300 -0.00006 0.00000 0.00196 0.00196 0.65496 D27 3.13033 0.00010 0.00000 0.01338 0.01338 -3.13947 D28 1.04509 0.00009 0.00000 0.00536 0.00537 1.05045 D29 3.13933 -0.00002 0.00000 0.00071 0.00071 3.14004 D30 -0.66652 0.00014 0.00000 0.01213 0.01213 -0.65439 D31 0.76213 0.00010 0.00000 0.00205 0.00204 0.76418 D32 -2.02586 0.00004 0.00000 0.00266 0.00266 -2.02320 D33 -0.61942 -0.00007 0.00000 -0.00641 -0.00640 -0.62582 D34 2.87578 -0.00014 0.00000 -0.00579 -0.00579 2.86999 D35 3.10362 0.00007 0.00000 -0.00028 -0.00028 3.10334 D36 0.31563 0.00000 0.00000 0.00033 0.00034 0.31597 D37 -0.76464 -0.00012 0.00000 0.00157 0.00158 -0.76307 D38 0.62616 -0.00018 0.00000 -0.00186 -0.00186 0.62430 D39 -3.10136 0.00000 0.00000 -0.00295 -0.00295 -3.10431 D40 2.02332 -0.00005 0.00000 0.00091 0.00091 2.02424 D41 -2.86906 -0.00011 0.00000 -0.00253 -0.00252 -2.87158 D42 -0.31339 0.00008 0.00000 -0.00361 -0.00361 -0.31700 Item Value Threshold Converged? Maximum Force 0.000945 0.000450 NO RMS Force 0.000166 0.000300 YES Maximum Displacement 0.016923 0.001800 NO RMS Displacement 0.005719 0.001200 NO Predicted change in Energy=-1.206158D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.122128 -1.166623 -0.244846 2 6 0 -0.232385 -2.175265 0.102112 3 6 0 1.077449 -1.870443 0.449808 4 6 0 -0.361871 -0.526980 -2.002824 5 6 0 0.948351 -0.223913 -1.653454 6 6 0 1.836830 -1.234697 -1.308982 7 1 0 -2.120103 -1.433263 -0.546055 8 1 0 -0.453730 -3.179424 -0.214384 9 1 0 1.170655 0.779409 -1.334984 10 1 0 1.772067 -2.178433 -1.818232 11 1 0 2.835996 -0.971720 -1.008758 12 1 0 -1.060665 -0.221471 0.262207 13 1 0 1.756612 -2.672816 0.679138 14 1 0 1.271985 -0.967859 0.998887 15 1 0 -0.555984 -1.428198 -2.554387 16 1 0 -1.039979 0.276621 -2.230999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389022 0.000000 3 C 2.411648 1.389055 0.000000 4 C 2.019312 2.676633 3.145146 0.000000 5 C 2.675773 2.878180 2.674217 1.389457 0.000000 6 C 3.145228 2.675352 2.018459 2.411757 1.389151 7 H 1.076001 2.129358 3.377456 2.456604 3.479118 8 H 2.121097 1.075871 2.121106 3.200378 3.573765 9 H 3.198797 3.572656 3.196230 2.121627 1.075871 10 H 3.446109 2.775889 2.391936 2.704637 2.127394 11 H 4.035876 3.478148 2.455118 3.378212 2.130271 12 H 1.074334 2.128143 2.706628 2.389981 2.775951 13 H 3.377796 2.129935 1.075944 4.035530 3.477268 14 H 2.705209 2.127243 1.074238 3.445885 2.773645 15 H 2.392263 2.778455 3.448025 1.074289 2.127206 16 H 2.456523 3.479563 4.034862 1.075950 2.130152 6 7 8 9 10 6 C 0.000000 7 H 4.034700 0.000000 8 H 3.197933 2.436367 0.000000 9 H 2.121577 4.043194 4.423430 0.000000 10 H 1.074322 4.162054 2.920357 3.056804 0.000000 11 H 1.075929 4.999003 4.040703 2.438491 1.800930 12 H 3.448295 1.801149 3.056959 2.920885 4.022722 13 H 2.455044 4.250471 2.437343 4.039541 2.545881 14 H 2.390923 3.756289 3.056327 2.917219 3.106723 15 H 2.704447 2.545563 2.924528 3.056429 2.554329 16 H 3.377903 2.632376 4.044091 2.437733 3.755698 11 12 13 14 15 11 H 0.000000 12 H 4.166796 0.000000 13 H 2.628267 3.757655 0.000000 14 H 2.544952 2.557547 1.801105 0.000000 15 H 3.755378 3.105494 4.165676 4.022330 0.000000 16 H 4.251519 2.542557 4.998899 4.162459 1.801455 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 -0.977538 -1.205237 -0.255770 2 6 0 -1.412470 0.001516 0.277113 3 6 0 -0.974613 1.206409 -0.257665 4 6 0 0.975791 -1.206846 0.256211 5 6 0 1.411627 -0.000602 -0.278216 6 6 0 0.976877 1.204910 0.257951 7 1 0 -1.302657 -2.123645 0.200959 8 1 0 -1.805140 0.002790 1.278765 9 1 0 1.802778 -0.000187 -1.280463 10 1 0 0.822946 1.275598 1.318835 11 1 0 1.301251 2.125193 -0.195351 12 1 0 -0.822562 -1.279983 -1.316236 13 1 0 -1.297662 2.126821 0.196359 14 1 0 -0.819454 1.277562 -1.318255 15 1 0 0.823375 -1.278730 1.317200 16 1 0 1.299070 -2.126323 -0.199553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5922780 4.0375284 2.4736551 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8174051215 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000114 0.000235 0.003470 Ang= 0.40 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320564 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000432114 0.000155293 -0.000024887 2 6 -0.000065217 -0.000076921 -0.000026905 3 6 0.000376467 -0.000072378 0.000169893 4 6 0.000268699 0.000087194 -0.000126371 5 6 -0.000270876 0.000020600 -0.000336305 6 6 0.000220670 -0.000083237 0.000070078 7 1 -0.000041422 0.000044110 -0.000030094 8 1 -0.000010162 0.000025890 0.000012270 9 1 0.000018108 -0.000044065 0.000003564 10 1 -0.000078893 0.000051276 0.000008756 11 1 0.000042122 0.000093119 0.000034008 12 1 0.000083623 -0.000157969 0.000106250 13 1 0.000008684 -0.000067056 0.000044830 14 1 -0.000036913 0.000007848 0.000014394 15 1 -0.000027389 0.000002704 0.000057151 16 1 -0.000055386 0.000013592 0.000023368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432114 RMS 0.000131416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000289841 RMS 0.000069430 Search for a saddle point. Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 20 21 23 24 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 --- -0.08730 0.00583 0.01065 0.01794 0.02183 Eigenvalues --- 0.02425 0.02742 0.02953 0.03178 0.03826 Eigenvalues --- 0.04168 0.04349 0.04828 0.05698 0.07166 Eigenvalues --- 0.08670 0.09065 0.09277 0.11253 0.11877 Eigenvalues --- 0.12066 0.12658 0.14918 0.15152 0.15272 Eigenvalues --- 0.15827 0.20923 0.29914 0.34353 0.34371 Eigenvalues --- 0.34444 0.34446 0.34464 0.34519 0.34544 Eigenvalues --- 0.34567 0.34599 0.34731 0.43374 0.44211 Eigenvalues --- 0.52761 0.571981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D4 D3 A10 D42 D2 1 0.25813 0.24768 -0.24750 0.23588 0.23463 D1 D39 A16 D21 D35 1 0.22418 0.21459 0.19678 -0.19463 0.19156 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02107 0.10349 -0.00003 -0.08730 2 R2 -0.63230 -0.00487 -0.00001 0.00583 3 R3 0.00110 -0.00077 -0.00010 0.01065 4 R4 0.00053 0.00237 0.00002 0.01794 5 R5 -0.02522 -0.12244 -0.00002 0.02183 6 R6 -0.00073 -0.00133 -0.00007 0.02425 7 R7 0.65599 0.14842 0.00005 0.02742 8 R8 -0.00239 -0.00616 0.00002 0.02953 9 R9 -0.00256 -0.00865 -0.00001 0.03178 10 R10 -0.02525 0.09363 0.00003 0.03826 11 R11 -0.00256 0.00250 -0.00005 0.04168 12 R12 -0.00239 0.00011 -0.00004 0.04349 13 R13 0.02114 -0.14468 0.00000 0.04828 14 R14 -0.00073 -0.00409 0.00001 0.05698 15 R15 0.00053 -0.00703 0.00030 0.07166 16 R16 0.00110 -0.00574 0.00002 0.08670 17 A1 0.06549 0.16560 0.00005 0.09065 18 A2 0.00381 -0.09134 -0.00011 0.09277 19 A3 -0.01894 -0.04589 -0.00005 0.11253 20 A4 -0.04181 -0.02870 -0.00009 0.11877 21 A5 0.03774 0.05176 0.00002 0.12066 22 A6 -0.01921 0.00506 -0.00005 0.12658 23 A7 -0.00188 0.04453 -0.00015 0.14918 24 A8 0.00192 -0.02971 -0.00009 0.15152 25 A9 -0.00366 -0.01694 0.00014 0.15272 26 A10 -0.08444 -0.24750 -0.00008 0.15827 27 A11 0.00776 0.10610 -0.00003 0.20923 28 A12 0.01082 0.01831 -0.00017 0.29914 29 A13 0.03359 -0.02395 0.00002 0.34353 30 A14 -0.02043 -0.03660 0.00003 0.34371 31 A15 0.01636 0.05012 0.00001 0.34444 32 A16 -0.08377 0.19678 0.00005 0.34446 33 A17 -0.02036 -0.00136 0.00002 0.34464 34 A18 0.03286 0.00146 -0.00001 0.34519 35 A19 0.00985 -0.06166 0.00001 0.34544 36 A20 0.00820 -0.06623 0.00008 0.34567 37 A21 0.01655 0.00034 0.00000 0.34599 38 A22 -0.00596 0.00391 -0.00010 0.34731 39 A23 -0.00133 0.00306 0.00010 0.43374 40 A24 0.00388 -0.00038 0.00001 0.44211 41 A25 0.05844 -0.17765 -0.00019 0.52761 42 A26 0.04076 -0.06473 0.00035 0.57198 43 A27 -0.04018 -0.02091 0.000001000.00000 44 A28 -0.01705 -0.00228 0.000001000.00000 45 A29 0.00096 0.14141 0.000001000.00000 46 A30 -0.01832 0.02505 0.000001000.00000 47 D1 0.09311 0.22418 0.000001000.00000 48 D2 0.10517 0.23463 0.000001000.00000 49 D3 0.05235 0.24768 0.000001000.00000 50 D4 0.06442 0.25813 0.000001000.00000 51 D5 -0.01687 0.00709 0.000001000.00000 52 D6 -0.00481 0.01753 0.000001000.00000 53 D7 0.01607 0.09167 0.000001000.00000 54 D8 0.07614 0.01296 0.000001000.00000 55 D9 0.10360 0.13063 0.000001000.00000 56 D10 -0.08478 0.03910 0.000001000.00000 57 D11 -0.02471 -0.03961 0.000001000.00000 58 D12 0.00274 0.07806 0.000001000.00000 59 D13 -0.04567 -0.03341 0.000001000.00000 60 D14 0.01441 -0.11212 0.000001000.00000 61 D15 0.04186 0.00555 0.000001000.00000 62 D16 0.03519 0.04959 0.000001000.00000 63 D17 0.01139 0.15418 0.000001000.00000 64 D18 -0.05792 -0.18164 0.000001000.00000 65 D19 0.02423 0.03660 0.000001000.00000 66 D20 0.00044 0.14119 0.000001000.00000 67 D21 -0.06888 -0.19463 0.000001000.00000 68 D22 0.00156 0.14732 0.000001000.00000 69 D23 0.04488 0.03149 0.000001000.00000 70 D24 0.09942 0.03197 0.000001000.00000 71 D25 -0.09821 0.04954 0.000001000.00000 72 D26 -0.05489 -0.06629 0.000001000.00000 73 D27 -0.00035 -0.06581 0.000001000.00000 74 D28 -0.04332 0.04714 0.000001000.00000 75 D29 0.00000 -0.06869 0.000001000.00000 76 D30 0.05454 -0.06821 0.000001000.00000 77 D31 -0.01827 0.13565 0.000001000.00000 78 D32 -0.00838 0.11505 0.000001000.00000 79 D33 0.07337 -0.04127 0.000001000.00000 80 D34 0.08326 -0.06187 0.000001000.00000 81 D35 0.00477 0.19156 0.000001000.00000 82 D36 0.01466 0.17096 0.000001000.00000 83 D37 -0.09158 0.11286 0.000001000.00000 84 D38 0.01629 -0.09415 0.000001000.00000 85 D39 -0.05272 0.21459 0.000001000.00000 86 D40 -0.10251 0.13415 0.000001000.00000 87 D41 0.00537 -0.07286 0.000001000.00000 88 D42 -0.06365 0.23588 0.000001000.00000 RFO step: Lambda0=1.380075092D-08 Lambda=-3.84621647D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00135739 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62487 0.00016 0.00000 0.00055 0.00055 2.62542 R2 5.94362 0.00023 0.00000 0.00243 0.00243 5.94605 R3 2.03335 0.00004 0.00000 0.00007 0.00007 2.03342 R4 2.03020 -0.00008 0.00000 -0.00022 -0.00022 2.02998 R5 2.62493 0.00025 0.00000 0.00045 0.00045 2.62539 R6 2.03310 -0.00003 0.00000 -0.00007 -0.00007 2.03303 R7 5.94346 0.00024 0.00000 0.00320 0.00320 5.94666 R8 2.03324 0.00007 0.00000 0.00017 0.00017 2.03341 R9 2.03002 0.00001 0.00000 -0.00001 -0.00001 2.03001 R10 2.62569 -0.00029 0.00000 -0.00028 -0.00028 2.62542 R11 2.03011 -0.00003 0.00000 -0.00009 -0.00009 2.03002 R12 2.03325 0.00004 0.00000 0.00010 0.00010 2.03335 R13 2.62512 0.00000 0.00000 0.00016 0.00016 2.62527 R14 2.03310 -0.00004 0.00000 -0.00010 -0.00010 2.03300 R15 2.03017 -0.00004 0.00000 -0.00014 -0.00014 2.03003 R16 2.03321 0.00007 0.00000 0.00018 0.00018 2.03339 A1 1.00768 -0.00002 0.00000 -0.00016 -0.00016 1.00752 A2 2.07611 0.00004 0.00000 0.00070 0.00070 2.07681 A3 2.07636 -0.00010 0.00000 -0.00152 -0.00152 2.07484 A4 2.45354 0.00001 0.00000 0.00024 0.00024 2.45378 A5 1.69602 -0.00002 0.00000 -0.00036 -0.00036 1.69567 A6 1.98580 0.00004 0.00000 0.00044 0.00044 1.98624 A7 2.10272 0.00007 0.00000 0.00065 0.00065 2.10338 A8 2.06291 -0.00004 0.00000 -0.00021 -0.00021 2.06270 A9 2.06287 -0.00003 0.00000 -0.00013 -0.00013 2.06275 A10 1.00866 0.00002 0.00000 -0.00080 -0.00080 1.00786 A11 2.07708 -0.00001 0.00000 0.00023 0.00023 2.07730 A12 2.07497 -0.00002 0.00000 -0.00015 -0.00015 2.07482 A13 2.45534 0.00000 0.00000 -0.00076 -0.00076 2.45458 A14 1.69367 0.00000 0.00000 0.00068 0.00068 1.69435 A15 1.98594 0.00001 0.00000 0.00022 0.00022 1.98616 A16 1.00695 0.00006 0.00000 0.00072 0.00072 1.00766 A17 1.69585 -0.00006 0.00000 -0.00134 -0.00134 1.69450 A18 2.45408 0.00001 0.00000 0.00032 0.00032 2.45440 A19 2.07426 0.00002 0.00000 0.00064 0.00064 2.07490 A20 2.07684 -0.00004 0.00000 -0.00002 -0.00002 2.07682 A21 1.98646 0.00002 0.00000 0.00008 0.00008 1.98654 A22 2.10221 -0.00003 0.00000 0.00079 0.00079 2.10300 A23 2.06313 0.00004 0.00000 -0.00022 -0.00022 2.06291 A24 2.06349 -0.00002 0.00000 -0.00067 -0.00067 2.06282 A25 1.00799 0.00008 0.00000 0.00017 0.00017 1.00817 A26 1.69378 -0.00008 0.00000 -0.00015 -0.00015 1.69363 A27 2.45587 -0.00001 0.00000 -0.00044 -0.00044 2.45542 A28 2.07497 -0.00008 0.00000 -0.00045 -0.00045 2.07452 A29 2.07750 -0.00002 0.00000 -0.00018 -0.00018 2.07732 A30 1.98555 0.00008 0.00000 0.00062 0.00062 1.98617 D1 0.76259 0.00002 0.00000 0.00076 0.00076 0.76334 D2 -2.02361 -0.00001 0.00000 -0.00022 -0.00022 -2.02382 D3 3.10148 0.00002 0.00000 0.00078 0.00078 3.10226 D4 0.31528 -0.00001 0.00000 -0.00020 -0.00020 0.31509 D5 -0.62659 -0.00001 0.00000 0.00022 0.00022 -0.62637 D6 2.87041 -0.00003 0.00000 -0.00076 -0.00076 2.86965 D7 -3.13863 -0.00003 0.00000 -0.00237 -0.00237 -3.14099 D8 1.05300 0.00003 0.00000 -0.00189 -0.00189 1.05111 D9 -1.43233 0.00003 0.00000 -0.00226 -0.00226 -1.43459 D10 1.43982 -0.00006 0.00000 -0.00322 -0.00322 1.43659 D11 -0.65174 0.00000 0.00000 -0.00275 -0.00275 -0.65449 D12 -3.13707 0.00000 0.00000 -0.00312 -0.00312 -3.14019 D13 -1.04679 -0.00012 0.00000 -0.00393 -0.00393 -1.05072 D14 -3.13835 -0.00007 0.00000 -0.00345 -0.00345 3.14138 D15 0.65951 -0.00007 0.00000 -0.00383 -0.00383 0.65568 D16 -0.76156 -0.00004 0.00000 -0.00141 -0.00141 -0.76297 D17 -3.10243 -0.00004 0.00000 -0.00030 -0.00030 -3.10273 D18 0.62610 -0.00001 0.00000 -0.00091 -0.00091 0.62519 D19 2.02464 -0.00002 0.00000 -0.00045 -0.00045 2.02419 D20 -0.31623 -0.00002 0.00000 0.00066 0.00066 -0.31557 D21 -2.87089 0.00001 0.00000 0.00005 0.00005 -2.87084 D22 -3.14123 -0.00003 0.00000 0.00015 0.00015 -3.14109 D23 -1.05165 0.00002 0.00000 0.00164 0.00164 -1.05001 D24 1.43711 -0.00004 0.00000 -0.00049 -0.00049 1.43662 D25 -1.43463 -0.00002 0.00000 -0.00004 -0.00004 -1.43467 D26 0.65496 0.00003 0.00000 0.00145 0.00145 0.65641 D27 -3.13947 -0.00003 0.00000 -0.00068 -0.00068 -3.14015 D28 1.05045 0.00000 0.00000 0.00061 0.00061 1.05106 D29 3.14004 0.00005 0.00000 0.00210 0.00210 -3.14105 D30 -0.65439 0.00000 0.00000 -0.00003 -0.00003 -0.65442 D31 0.76418 -0.00008 0.00000 -0.00113 -0.00113 0.76305 D32 -2.02320 -0.00003 0.00000 -0.00063 -0.00063 -2.02383 D33 -0.62582 -0.00003 0.00000 0.00069 0.00069 -0.62513 D34 2.86999 0.00002 0.00000 0.00119 0.00119 2.87118 D35 3.10334 -0.00005 0.00000 -0.00062 -0.00062 3.10272 D36 0.31597 0.00001 0.00000 -0.00012 -0.00012 0.31584 D37 -0.76307 0.00004 0.00000 0.00029 0.00029 -0.76278 D38 0.62430 0.00004 0.00000 0.00053 0.00053 0.62483 D39 -3.10431 0.00003 0.00000 0.00073 0.00073 -3.10358 D40 2.02424 0.00000 0.00000 -0.00012 -0.00012 2.02412 D41 -2.87158 0.00000 0.00000 0.00013 0.00013 -2.87146 D42 -0.31700 -0.00001 0.00000 0.00032 0.00032 -0.31668 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.004913 0.001800 NO RMS Displacement 0.001357 0.001200 NO Predicted change in Energy=-1.916120D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.122593 -1.166194 -0.244329 2 6 0 -0.232593 -2.175313 0.101747 3 6 0 1.077412 -1.871495 0.450634 4 6 0 -0.361752 -0.527077 -2.003737 5 6 0 0.948448 -0.223868 -1.654990 6 6 0 1.837554 -1.233695 -1.308994 7 1 0 -2.120792 -1.431891 -0.545759 8 1 0 -0.454217 -3.179131 -0.215504 9 1 0 1.170706 0.779746 -1.337584 10 1 0 1.773135 -2.177907 -1.817248 11 1 0 2.836479 -0.969464 -1.008736 12 1 0 -1.060198 -0.222307 0.264718 13 1 0 1.756298 -2.674381 0.679413 14 1 0 1.271963 -0.969369 1.000450 15 1 0 -0.556885 -1.429174 -2.553404 16 1 0 -1.039864 0.276445 -2.232431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389312 0.000000 3 C 2.412560 1.389295 0.000000 4 C 2.020610 2.677018 3.146838 0.000000 5 C 2.677154 2.879083 2.676743 1.389311 0.000000 6 C 3.146512 2.676255 2.020122 2.412244 1.389234 7 H 1.076037 2.130079 3.378544 2.457358 3.479934 8 H 2.121196 1.075833 2.121212 3.199956 3.573957 9 H 3.200173 3.573975 3.199298 2.121313 1.075818 10 H 3.447154 2.775877 2.391904 2.705135 2.127135 11 H 4.036988 3.479432 2.457181 3.378523 2.130310 12 H 1.074218 2.127374 2.706245 2.393031 2.778478 13 H 3.378748 2.130365 1.076035 4.036873 3.479521 14 H 2.705940 2.127359 1.074234 3.448157 2.777011 15 H 2.391863 2.776997 3.448306 1.074239 2.127425 16 H 2.457764 3.480114 4.036749 1.076004 2.130055 6 7 8 9 10 6 C 0.000000 7 H 4.036126 0.000000 8 H 3.198853 2.437086 0.000000 9 H 2.121190 4.043795 4.424042 0.000000 10 H 1.074248 4.163639 2.920467 3.056257 0.000000 11 H 1.076022 5.000272 4.042342 2.437761 1.801313 12 H 3.449122 1.801339 3.056245 2.923767 4.023273 13 H 2.456815 4.251665 2.437627 4.042547 2.545602 14 H 2.392340 3.757056 3.056352 2.921653 3.106631 15 H 2.705569 2.544887 2.922100 3.056486 2.555683 16 H 3.378282 2.632809 4.043759 2.437351 3.756219 11 12 13 14 15 11 H 0.000000 12 H 4.167016 0.000000 13 H 2.631232 3.757298 0.000000 14 H 2.546476 2.557025 1.801308 0.000000 15 H 3.756628 3.106712 4.165628 4.023180 0.000000 16 H 4.251559 2.546550 5.000473 4.165107 1.801507 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 -0.976008 -1.207244 -0.256441 2 6 0 -1.412400 -0.001194 0.277595 3 6 0 -0.978068 1.205315 -0.257038 4 6 0 0.978438 -1.205299 0.256398 5 6 0 1.412627 0.001525 -0.277680 6 6 0 0.975553 1.206944 0.257021 7 1 0 -1.298883 -2.126816 0.199623 8 1 0 -1.804243 -0.001304 1.279531 9 1 0 1.804503 0.002317 -1.279587 10 1 0 0.820859 1.277959 1.317698 11 1 0 1.298807 2.127270 -0.197216 12 1 0 -0.822894 -1.279784 -1.317213 13 1 0 -1.302583 2.124847 0.197937 14 1 0 -0.824028 1.277242 -1.317735 15 1 0 0.824068 -1.277722 1.317017 16 1 0 1.303544 -2.124286 -0.199182 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905523 4.0337192 2.4715651 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7570791823 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000048 -0.000085 -0.000874 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322239 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029353 -0.000073182 0.000075867 2 6 -0.000051366 0.000008655 -0.000004215 3 6 0.000045797 0.000026974 -0.000003557 4 6 0.000047589 0.000043976 0.000012743 5 6 -0.000103264 -0.000014866 0.000023569 6 6 0.000093746 -0.000095435 -0.000013954 7 1 0.000026982 0.000005102 -0.000005087 8 1 0.000009398 -0.000013758 -0.000021798 9 1 -0.000000149 0.000027195 -0.000016289 10 1 0.000003910 0.000001366 -0.000010105 11 1 -0.000034869 0.000025055 0.000029477 12 1 0.000059632 0.000048852 -0.000046911 13 1 -0.000050333 -0.000007583 -0.000015632 14 1 -0.000013288 0.000028882 -0.000013921 15 1 0.000022599 0.000012162 -0.000016361 16 1 -0.000027030 -0.000023396 0.000026173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103264 RMS 0.000038696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097748 RMS 0.000021448 Search for a saddle point. Step number 27 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 20 21 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.09345 0.00510 0.00998 0.01769 0.02178 Eigenvalues --- 0.02536 0.02794 0.03018 0.03161 0.03779 Eigenvalues --- 0.04182 0.04242 0.04841 0.05773 0.07309 Eigenvalues --- 0.08668 0.09035 0.09410 0.11242 0.11892 Eigenvalues --- 0.12013 0.12617 0.14917 0.15168 0.15304 Eigenvalues --- 0.15995 0.21197 0.29898 0.34353 0.34374 Eigenvalues --- 0.34444 0.34450 0.34467 0.34520 0.34545 Eigenvalues --- 0.34581 0.34599 0.34772 0.43309 0.44355 Eigenvalues --- 0.52768 0.571861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D4 A10 D3 D42 D2 1 0.25997 -0.24952 0.24468 0.23630 0.23349 D1 D39 D35 A16 D21 1 0.21820 0.20997 0.20571 0.19451 -0.19402 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02113 0.10525 -0.00004 -0.09345 2 R2 -0.63222 -0.01808 -0.00003 0.00510 3 R3 0.00111 -0.00119 -0.00001 0.00998 4 R4 0.00052 0.00339 0.00001 0.01769 5 R5 -0.02525 -0.12799 0.00001 0.02178 6 R6 -0.00073 -0.00081 0.00002 0.02536 7 R7 0.65610 0.13508 -0.00002 0.02794 8 R8 -0.00239 -0.00700 0.00003 0.03018 9 R9 -0.00256 -0.00860 -0.00001 0.03161 10 R10 -0.02525 0.09695 0.00003 0.03779 11 R11 -0.00256 0.00308 0.00000 0.04182 12 R12 -0.00239 -0.00009 -0.00002 0.04242 13 R13 0.02112 -0.14868 0.00002 0.04841 14 R14 -0.00073 -0.00383 -0.00002 0.05773 15 R15 0.00052 -0.00681 -0.00002 0.07309 16 R16 0.00111 -0.00635 -0.00003 0.08668 17 A1 0.06552 0.16921 0.00002 0.09035 18 A2 0.00381 -0.09586 0.00005 0.09410 19 A3 -0.01897 -0.04165 0.00003 0.11242 20 A4 -0.04181 -0.02808 0.00000 0.11892 21 A5 0.03779 0.04975 0.00003 0.12013 22 A6 -0.01922 0.00549 -0.00004 0.12617 23 A7 -0.00190 0.04336 -0.00001 0.14917 24 A8 0.00191 -0.03078 0.00000 0.15168 25 A9 -0.00361 -0.01628 0.00001 0.15304 26 A10 -0.08449 -0.24952 -0.00010 0.15995 27 A11 0.00775 0.11045 0.00001 0.21197 28 A12 0.01080 0.01956 0.00001 0.29898 29 A13 0.03356 -0.02692 0.00002 0.34353 30 A14 -0.02042 -0.03314 0.00000 0.34374 31 A15 0.01636 0.04659 -0.00001 0.34444 32 A16 -0.08371 0.19451 -0.00001 0.34450 33 A17 -0.02028 -0.00200 -0.00002 0.34467 34 A18 0.03286 0.00858 0.00000 0.34520 35 A19 0.00982 -0.06498 0.00001 0.34545 36 A20 0.00815 -0.06927 -0.00002 0.34581 37 A21 0.01656 0.00157 0.00000 0.34599 38 A22 -0.00589 0.00248 0.00005 0.34772 39 A23 -0.00138 0.00312 -0.00008 0.43309 40 A24 0.00386 0.00258 0.00007 0.44355 41 A25 0.05848 -0.18580 -0.00001 0.52768 42 A26 0.04073 -0.05542 0.00001 0.57186 43 A27 -0.04016 -0.02322 0.000001000.00000 44 A28 -0.01708 -0.00164 0.000001000.00000 45 A29 0.00098 0.14052 0.000001000.00000 46 A30 -0.01831 0.02389 0.000001000.00000 47 D1 0.09311 0.21820 0.000001000.00000 48 D2 0.10512 0.23349 0.000001000.00000 49 D3 0.05240 0.24468 0.000001000.00000 50 D4 0.06442 0.25997 0.000001000.00000 51 D5 -0.01680 0.00502 0.000001000.00000 52 D6 -0.00478 0.02031 0.000001000.00000 53 D7 0.01601 0.09348 0.000001000.00000 54 D8 0.07608 0.01840 0.000001000.00000 55 D9 0.10353 0.12280 0.000001000.00000 56 D10 -0.08486 0.04453 0.000001000.00000 57 D11 -0.02479 -0.03055 0.000001000.00000 58 D12 0.00266 0.07384 0.000001000.00000 59 D13 -0.04578 -0.02586 0.000001000.00000 60 D14 0.01430 -0.10094 0.000001000.00000 61 D15 0.04175 0.00345 0.000001000.00000 62 D16 0.03515 0.05289 0.000001000.00000 63 D17 0.01137 0.16298 0.000001000.00000 64 D18 -0.05794 -0.17585 0.000001000.00000 65 D19 0.02423 0.03472 0.000001000.00000 66 D20 0.00045 0.14481 0.000001000.00000 67 D21 -0.06886 -0.19402 0.000001000.00000 68 D22 0.00149 0.13364 0.000001000.00000 69 D23 0.04489 0.01432 0.000001000.00000 70 D24 0.09938 0.02911 0.000001000.00000 71 D25 -0.09823 0.04254 0.000001000.00000 72 D26 -0.05483 -0.07677 0.000001000.00000 73 D27 -0.00034 -0.06198 0.000001000.00000 74 D28 -0.04334 0.03388 0.000001000.00000 75 D29 0.00006 -0.08544 0.000001000.00000 76 D30 0.05454 -0.07065 0.000001000.00000 77 D31 -0.01824 0.14059 0.000001000.00000 78 D32 -0.00835 0.11437 0.000001000.00000 79 D33 0.07343 -0.03682 0.000001000.00000 80 D34 0.08332 -0.06304 0.000001000.00000 81 D35 0.00477 0.20571 0.000001000.00000 82 D36 0.01466 0.17949 0.000001000.00000 83 D37 -0.09151 0.10445 0.000001000.00000 84 D38 0.01631 -0.09569 0.000001000.00000 85 D39 -0.05269 0.20997 0.000001000.00000 86 D40 -0.10244 0.13078 0.000001000.00000 87 D41 0.00538 -0.06937 0.000001000.00000 88 D42 -0.06362 0.23630 0.000001000.00000 RFO step: Lambda0=1.882619061D-08 Lambda=-5.09275918D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00091856 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62542 -0.00005 0.00000 -0.00019 -0.00019 2.62523 R2 5.94605 -0.00002 0.00000 0.00011 0.00011 5.94615 R3 2.03342 -0.00002 0.00000 -0.00010 -0.00010 2.03331 R4 2.02998 0.00002 0.00000 0.00008 0.00008 2.03006 R5 2.62539 0.00001 0.00000 -0.00012 -0.00012 2.62527 R6 2.03303 0.00002 0.00000 0.00006 0.00006 2.03309 R7 5.94666 -0.00004 0.00000 -0.00015 -0.00015 5.94651 R8 2.03341 -0.00003 0.00000 -0.00010 -0.00010 2.03331 R9 2.03001 0.00001 0.00000 0.00003 0.00003 2.03004 R10 2.62542 -0.00003 0.00000 -0.00009 -0.00009 2.62533 R11 2.03002 -0.00001 0.00000 -0.00002 -0.00002 2.03000 R12 2.03335 -0.00001 0.00000 -0.00004 -0.00004 2.03332 R13 2.62527 0.00010 0.00000 0.00014 0.00014 2.62541 R14 2.03300 0.00002 0.00000 0.00006 0.00006 2.03306 R15 2.03003 0.00000 0.00000 0.00000 0.00000 2.03003 R16 2.03339 -0.00002 0.00000 -0.00007 -0.00007 2.03332 A1 1.00752 0.00000 0.00000 0.00031 0.00031 1.00783 A2 2.07681 0.00000 0.00000 0.00031 0.00031 2.07712 A3 2.07484 0.00000 0.00000 0.00014 0.00014 2.07497 A4 2.45378 0.00001 0.00000 0.00046 0.00046 2.45423 A5 1.69567 -0.00004 0.00000 -0.00133 -0.00133 1.69434 A6 1.98624 0.00003 0.00000 0.00018 0.00018 1.98642 A7 2.10338 -0.00003 0.00000 -0.00020 -0.00020 2.10317 A8 2.06270 0.00002 0.00000 0.00011 0.00010 2.06280 A9 2.06275 0.00001 0.00000 0.00004 0.00004 2.06278 A10 1.00786 0.00002 0.00000 -0.00031 -0.00031 1.00755 A11 2.07730 -0.00002 0.00000 -0.00037 -0.00037 2.07694 A12 2.07482 -0.00001 0.00000 0.00024 0.00024 2.07506 A13 2.45458 0.00000 0.00000 -0.00089 -0.00089 2.45369 A14 1.69435 -0.00003 0.00000 0.00072 0.00072 1.69507 A15 1.98616 0.00003 0.00000 0.00029 0.00029 1.98645 A16 1.00766 -0.00003 0.00000 0.00027 0.00027 1.00794 A17 1.69450 0.00002 0.00000 -0.00073 -0.00073 1.69378 A18 2.45440 -0.00001 0.00000 0.00044 0.00044 2.45484 A19 2.07490 -0.00001 0.00000 -0.00042 -0.00042 2.07447 A20 2.07682 0.00002 0.00000 0.00053 0.00053 2.07734 A21 1.98654 0.00000 0.00000 -0.00004 -0.00004 1.98650 A22 2.10300 0.00002 0.00000 0.00011 0.00011 2.10310 A23 2.06291 -0.00002 0.00000 -0.00003 -0.00003 2.06287 A24 2.06282 0.00000 0.00000 0.00007 0.00007 2.06288 A25 1.00817 -0.00002 0.00000 -0.00043 -0.00043 1.00773 A26 1.69363 0.00003 0.00000 0.00083 0.00083 1.69446 A27 2.45542 -0.00003 0.00000 -0.00107 -0.00107 2.45435 A28 2.07452 0.00001 0.00000 0.00033 0.00033 2.07485 A29 2.07732 0.00000 0.00000 -0.00021 -0.00021 2.07711 A30 1.98617 0.00001 0.00000 0.00022 0.00022 1.98639 D1 0.76334 -0.00002 0.00000 -0.00008 -0.00008 0.76326 D2 -2.02382 -0.00001 0.00000 0.00011 0.00011 -2.02372 D3 3.10226 -0.00001 0.00000 0.00041 0.00041 3.10266 D4 0.31509 0.00000 0.00000 0.00059 0.00059 0.31568 D5 -0.62637 0.00004 0.00000 0.00162 0.00162 -0.62474 D6 2.86965 0.00005 0.00000 0.00181 0.00181 2.87146 D7 -3.14099 0.00000 0.00000 -0.00105 -0.00105 3.14115 D8 1.05111 0.00000 0.00000 -0.00099 -0.00099 1.05012 D9 -1.43459 -0.00002 0.00000 -0.00139 -0.00139 -1.43598 D10 1.43659 0.00000 0.00000 -0.00170 -0.00170 1.43489 D11 -0.65449 0.00000 0.00000 -0.00164 -0.00164 -0.65614 D12 -3.14019 -0.00001 0.00000 -0.00204 -0.00204 3.14095 D13 -1.05072 0.00002 0.00000 -0.00008 -0.00008 -1.05080 D14 3.14138 0.00002 0.00000 -0.00002 -0.00002 3.14136 D15 0.65568 0.00001 0.00000 -0.00042 -0.00042 0.65526 D16 -0.76297 0.00002 0.00000 -0.00045 -0.00045 -0.76342 D17 -3.10273 0.00001 0.00000 0.00054 0.00054 -3.10219 D18 0.62519 0.00000 0.00000 0.00014 0.00014 0.62533 D19 2.02419 0.00001 0.00000 -0.00063 -0.00063 2.02356 D20 -0.31557 0.00000 0.00000 0.00036 0.00036 -0.31521 D21 -2.87084 -0.00001 0.00000 -0.00003 -0.00003 -2.87087 D22 -3.14109 0.00001 0.00000 -0.00072 -0.00072 3.14138 D23 -1.05001 -0.00001 0.00000 -0.00081 -0.00081 -1.05082 D24 1.43662 -0.00001 0.00000 -0.00169 -0.00169 1.43493 D25 -1.43467 0.00000 0.00000 -0.00126 -0.00126 -1.43592 D26 0.65641 -0.00002 0.00000 -0.00135 -0.00135 0.65506 D27 -3.14015 -0.00001 0.00000 -0.00223 -0.00223 3.14081 D28 1.05106 0.00001 0.00000 -0.00060 -0.00060 1.05046 D29 -3.14105 -0.00001 0.00000 -0.00069 -0.00069 3.14144 D30 -0.65442 -0.00001 0.00000 -0.00157 -0.00157 -0.65600 D31 0.76305 0.00002 0.00000 -0.00005 -0.00005 0.76300 D32 -2.02383 0.00001 0.00000 -0.00050 -0.00050 -2.02433 D33 -0.62513 0.00000 0.00000 0.00044 0.00044 -0.62469 D34 2.87118 -0.00001 0.00000 -0.00001 -0.00001 2.87117 D35 3.10272 -0.00001 0.00000 0.00033 0.00033 3.10306 D36 0.31584 -0.00002 0.00000 -0.00011 -0.00011 0.31573 D37 -0.76278 -0.00002 0.00000 -0.00045 -0.00045 -0.76322 D38 0.62483 -0.00001 0.00000 0.00014 0.00014 0.62498 D39 -3.10358 0.00002 0.00000 0.00083 0.00083 -3.10275 D40 2.02412 -0.00001 0.00000 -0.00002 -0.00002 2.02410 D41 -2.87146 0.00000 0.00000 0.00057 0.00057 -2.87089 D42 -0.31668 0.00003 0.00000 0.00125 0.00125 -0.31543 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003064 0.001800 NO RMS Displacement 0.000919 0.001200 YES Predicted change in Energy=-2.452882D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.122292 -1.165684 -0.243997 2 6 0 -0.232859 -2.175316 0.101641 3 6 0 1.077172 -1.872028 0.450638 4 6 0 -0.361951 -0.527690 -2.003702 5 6 0 0.948058 -0.223867 -1.654956 6 6 0 1.837808 -1.233226 -1.308959 7 1 0 -2.120752 -1.430402 -0.545233 8 1 0 -0.454786 -3.178927 -0.216160 9 1 0 1.169879 0.779989 -1.337910 10 1 0 1.774294 -2.177547 -1.817124 11 1 0 2.836262 -0.968152 -1.008009 12 1 0 -1.058577 -0.221455 0.264344 13 1 0 1.755634 -2.675446 0.678559 14 1 0 1.272224 -0.970275 1.000916 15 1 0 -0.556247 -1.430155 -2.553040 16 1 0 -1.040768 0.275105 -2.232759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389213 0.000000 3 C 2.412277 1.389231 0.000000 4 C 2.020325 2.676528 3.146760 0.000000 5 C 2.676597 2.878949 2.677056 1.389264 0.000000 6 C 3.146570 2.676750 2.020598 2.412341 1.389307 7 H 1.075983 2.130137 3.378389 2.456705 3.479196 8 H 2.121198 1.075864 2.121203 3.198902 3.573581 9 H 3.199428 3.574046 3.200108 2.121275 1.075848 10 H 3.448014 2.776747 2.392083 2.705620 2.127400 11 H 4.036445 3.479665 2.457445 3.378458 2.130215 12 H 1.074262 2.127406 2.705646 2.392300 2.776743 13 H 3.378305 2.130039 1.075983 4.036278 3.479613 14 H 2.705864 2.127462 1.074249 3.448788 2.777745 15 H 2.392077 2.776180 3.447520 1.074229 2.127116 16 H 2.457172 3.479469 4.036889 1.075984 2.130319 6 7 8 9 10 6 C 0.000000 7 H 4.036379 0.000000 8 H 3.199368 2.437430 0.000000 9 H 2.121321 4.042576 4.423898 0.000000 10 H 1.074247 4.165011 2.921412 3.056465 0.000000 11 H 1.075986 4.999983 4.042963 2.437553 1.801410 12 H 3.447899 1.801439 3.056482 2.921665 4.022929 13 H 2.457026 4.251372 2.437206 4.043425 2.544933 14 H 2.392604 3.756937 3.056466 2.923013 3.106595 15 H 2.705184 2.545381 2.920531 3.056271 2.555698 16 H 3.378561 2.631133 4.042324 2.437750 3.756705 11 12 13 14 15 11 H 0.000000 12 H 4.164878 0.000000 13 H 2.631942 3.756784 0.000000 14 H 2.545977 2.556541 1.801446 0.000000 15 H 3.756287 3.106597 4.163986 4.023109 0.000000 16 H 4.251714 2.546059 5.000139 4.166241 1.801459 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 -0.975738 -1.207049 -0.256992 2 6 0 -1.412366 -0.001492 0.277704 3 6 0 -0.978461 1.205227 -0.256638 4 6 0 0.978132 -1.205190 0.256917 5 6 0 1.412501 0.001280 -0.277696 6 6 0 0.975882 1.207150 0.256547 7 1 0 -1.298283 -2.127086 0.198241 8 1 0 -1.803797 -0.002074 1.279835 9 1 0 1.804580 0.001477 -1.279556 10 1 0 0.821441 1.279087 1.317198 11 1 0 1.298826 2.126996 -0.198794 12 1 0 -0.821397 -1.278725 -1.317690 13 1 0 -1.302838 2.124283 0.199271 14 1 0 -0.824782 1.277813 -1.317356 15 1 0 0.823681 -1.276610 1.317582 16 1 0 1.302875 -2.124716 -0.197787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907177 4.0338374 2.4717349 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7615456722 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000015 -0.000006 -0.000018 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322396 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062781 0.000059356 -0.000053145 2 6 0.000023106 -0.000018104 0.000034643 3 6 0.000032505 -0.000025560 -0.000001320 4 6 0.000007902 -0.000044036 0.000006364 5 6 0.000054691 -0.000014243 0.000010331 6 6 -0.000025851 0.000030212 -0.000022342 7 1 -0.000011283 -0.000012444 0.000015575 8 1 -0.000001526 0.000009431 0.000008024 9 1 0.000003590 -0.000002666 0.000005112 10 1 -0.000010649 0.000014503 -0.000011665 11 1 -0.000001344 0.000009482 0.000014805 12 1 0.000013938 -0.000024560 0.000007248 13 1 0.000006918 -0.000004099 0.000016663 14 1 -0.000021228 0.000008705 -0.000025346 15 1 -0.000018765 -0.000000611 -0.000017531 16 1 0.000010777 0.000014633 0.000012586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062781 RMS 0.000023493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078607 RMS 0.000014435 Search for a saddle point. Step number 28 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 19 20 21 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09862 0.00632 0.01024 0.01744 0.02156 Eigenvalues --- 0.02547 0.02765 0.03038 0.03128 0.03718 Eigenvalues --- 0.04127 0.04261 0.04830 0.05850 0.07306 Eigenvalues --- 0.08620 0.09004 0.09420 0.11149 0.11883 Eigenvalues --- 0.11958 0.12525 0.14941 0.15172 0.15303 Eigenvalues --- 0.15930 0.21423 0.29879 0.34356 0.34375 Eigenvalues --- 0.34443 0.34451 0.34468 0.34520 0.34545 Eigenvalues --- 0.34584 0.34599 0.34785 0.43283 0.44513 Eigenvalues --- 0.52778 0.571991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D4 A10 D3 D42 D2 1 0.26041 -0.25266 0.24418 0.23792 0.23039 D35 D1 D39 D21 A16 1 0.21513 0.21416 0.20826 -0.19373 0.19354 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02112 0.10859 0.00002 -0.09862 2 R2 -0.63223 -0.02368 0.00001 0.00632 3 R3 0.00110 -0.00140 0.00001 0.01024 4 R4 0.00052 0.00367 0.00000 0.01744 5 R5 -0.02525 -0.13152 0.00000 0.02156 6 R6 -0.00073 -0.00071 -0.00001 0.02547 7 R7 0.65608 0.12966 0.00000 0.02765 8 R8 -0.00239 -0.00739 0.00000 0.03038 9 R9 -0.00256 -0.00879 0.00000 0.03128 10 R10 -0.02524 0.09982 0.00000 0.03718 11 R11 -0.00256 0.00380 0.00000 0.04127 12 R12 -0.00239 -0.00019 0.00002 0.04261 13 R13 0.02112 -0.15303 0.00000 0.04830 14 R14 -0.00073 -0.00352 0.00001 0.05850 15 R15 0.00052 -0.00696 0.00003 0.07306 16 R16 0.00110 -0.00664 -0.00001 0.08620 17 A1 0.06552 0.17191 0.00004 0.09004 18 A2 0.00383 -0.09647 -0.00001 0.09420 19 A3 -0.01890 -0.04235 0.00002 0.11149 20 A4 -0.04184 -0.02568 0.00002 0.11883 21 A5 0.03772 0.04511 0.00000 0.11958 22 A6 -0.01923 0.00698 -0.00005 0.12525 23 A7 -0.00191 0.04327 0.00001 0.14941 24 A8 0.00191 -0.03150 0.00000 0.15172 25 A9 -0.00360 -0.01580 -0.00001 0.15303 26 A10 -0.08451 -0.25266 0.00001 0.15930 27 A11 0.00770 0.11531 0.00001 0.21423 28 A12 0.01082 0.01918 -0.00002 0.29879 29 A13 0.03355 -0.03055 -0.00001 0.34356 30 A14 -0.02042 -0.03017 0.00001 0.34375 31 A15 0.01636 0.04469 0.00000 0.34443 32 A16 -0.08372 0.19354 0.00000 0.34451 33 A17 -0.02031 -0.00453 0.00001 0.34468 34 A18 0.03291 0.01377 0.00000 0.34520 35 A19 0.00979 -0.06475 0.00000 0.34545 36 A20 0.00816 -0.07189 0.00001 0.34584 37 A21 0.01657 0.00237 -0.00001 0.34599 38 A22 -0.00588 0.00311 -0.00002 0.34785 39 A23 -0.00138 0.00271 0.00008 0.43283 40 A24 0.00385 0.00345 -0.00006 0.44513 41 A25 0.05846 -0.19251 0.00000 0.52778 42 A26 0.04076 -0.04653 0.00000 0.57199 43 A27 -0.04019 -0.02757 0.000001000.00000 44 A28 -0.01709 -0.00141 0.000001000.00000 45 A29 0.00102 0.13808 0.000001000.00000 46 A30 -0.01829 0.02475 0.000001000.00000 47 D1 0.09312 0.21416 0.000001000.00000 48 D2 0.10514 0.23039 0.000001000.00000 49 D3 0.05244 0.24418 0.000001000.00000 50 D4 0.06446 0.26041 0.000001000.00000 51 D5 -0.01676 0.00467 0.000001000.00000 52 D6 -0.00474 0.02090 0.000001000.00000 53 D7 0.01601 0.08921 0.000001000.00000 54 D8 0.07608 0.01833 0.000001000.00000 55 D9 0.10350 0.10917 0.000001000.00000 56 D10 -0.08490 0.03924 0.000001000.00000 57 D11 -0.02483 -0.03165 0.000001000.00000 58 D12 0.00258 0.05919 0.000001000.00000 59 D13 -0.04579 -0.02889 0.000001000.00000 60 D14 0.01428 -0.09978 0.000001000.00000 61 D15 0.04169 -0.00894 0.000001000.00000 62 D16 0.03518 0.05215 0.000001000.00000 63 D17 0.01137 0.16873 0.000001000.00000 64 D18 -0.05794 -0.17439 0.000001000.00000 65 D19 0.02426 0.03280 0.000001000.00000 66 D20 0.00044 0.14938 0.000001000.00000 67 D21 -0.06886 -0.19373 0.000001000.00000 68 D22 0.00143 0.12160 0.000001000.00000 69 D23 0.04486 0.00433 0.000001000.00000 70 D24 0.09932 0.02483 0.000001000.00000 71 D25 -0.09826 0.03703 0.000001000.00000 72 D26 -0.05483 -0.08024 0.000001000.00000 73 D27 -0.00037 -0.05975 0.000001000.00000 74 D28 -0.04337 0.02373 0.000001000.00000 75 D29 0.00006 -0.09354 0.000001000.00000 76 D30 0.05452 -0.07304 0.000001000.00000 77 D31 -0.01823 0.14294 0.000001000.00000 78 D32 -0.00834 0.11313 0.000001000.00000 79 D33 0.07342 -0.03013 0.000001000.00000 80 D34 0.08331 -0.05994 0.000001000.00000 81 D35 0.00474 0.21513 0.000001000.00000 82 D36 0.01464 0.18532 0.000001000.00000 83 D37 -0.09154 0.09718 0.000001000.00000 84 D38 0.01633 -0.09561 0.000001000.00000 85 D39 -0.05265 0.20826 0.000001000.00000 86 D40 -0.10247 0.12684 0.000001000.00000 87 D41 0.00540 -0.06595 0.000001000.00000 88 D42 -0.06357 0.23792 0.000001000.00000 RFO step: Lambda0=3.656228674D-09 Lambda=-1.20526084D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026251 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62523 0.00005 0.00000 0.00011 0.00011 2.62535 R2 5.94615 0.00002 0.00000 0.00017 0.00017 5.94633 R3 2.03331 0.00001 0.00000 0.00003 0.00003 2.03335 R4 2.03006 -0.00002 0.00000 -0.00004 -0.00004 2.03002 R5 2.62527 0.00001 0.00000 0.00007 0.00007 2.62534 R6 2.03309 -0.00001 0.00000 -0.00003 -0.00003 2.03306 R7 5.94651 0.00000 0.00000 -0.00008 -0.00008 5.94644 R8 2.03331 0.00001 0.00000 0.00003 0.00003 2.03335 R9 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R10 2.62533 0.00001 0.00000 0.00001 0.00001 2.62534 R11 2.03000 0.00001 0.00000 0.00003 0.00003 2.03003 R12 2.03332 0.00000 0.00000 0.00001 0.00001 2.03332 R13 2.62541 -0.00008 0.00000 -0.00010 -0.00010 2.62531 R14 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R15 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R16 2.03332 0.00001 0.00000 0.00002 0.00002 2.03334 A1 1.00783 0.00001 0.00000 -0.00007 -0.00007 1.00776 A2 2.07712 0.00000 0.00000 -0.00006 -0.00006 2.07707 A3 2.07497 -0.00002 0.00000 -0.00014 -0.00014 2.07483 A4 2.45423 0.00002 0.00000 0.00005 0.00005 2.45428 A5 1.69434 -0.00002 0.00000 0.00013 0.00013 1.69446 A6 1.98642 0.00001 0.00000 0.00003 0.00003 1.98645 A7 2.10317 0.00001 0.00000 0.00010 0.00010 2.10328 A8 2.06280 0.00000 0.00000 -0.00005 -0.00005 2.06275 A9 2.06278 0.00000 0.00000 -0.00004 -0.00004 2.06274 A10 1.00755 0.00000 0.00000 0.00015 0.00015 1.00770 A11 2.07694 0.00001 0.00000 0.00006 0.00006 2.07700 A12 2.07506 -0.00002 0.00000 -0.00017 -0.00017 2.07489 A13 2.45369 0.00002 0.00000 0.00035 0.00035 2.45405 A14 1.69507 -0.00003 0.00000 -0.00038 -0.00038 1.69469 A15 1.98645 0.00001 0.00000 0.00003 0.00003 1.98648 A16 1.00794 0.00001 0.00000 -0.00010 -0.00010 1.00783 A17 1.69378 0.00002 0.00000 0.00033 0.00033 1.69411 A18 2.45484 -0.00002 0.00000 -0.00026 -0.00026 2.45457 A19 2.07447 0.00002 0.00000 0.00019 0.00019 2.07466 A20 2.07734 -0.00002 0.00000 -0.00021 -0.00021 2.07714 A21 1.98650 0.00000 0.00000 0.00002 0.00002 1.98652 A22 2.10310 -0.00001 0.00000 -0.00005 -0.00005 2.10305 A23 2.06287 0.00001 0.00000 0.00003 0.00003 2.06290 A24 2.06288 0.00000 0.00000 -0.00001 -0.00001 2.06288 A25 1.00773 0.00000 0.00000 0.00007 0.00007 1.00780 A26 1.69446 0.00000 0.00000 -0.00012 -0.00012 1.69434 A27 2.45435 -0.00001 0.00000 0.00009 0.00009 2.45444 A28 2.07485 0.00000 0.00000 -0.00014 -0.00014 2.07471 A29 2.07711 -0.00001 0.00000 0.00000 0.00000 2.07711 A30 1.98639 0.00001 0.00000 0.00007 0.00007 1.98645 D1 0.76326 -0.00001 0.00000 -0.00011 -0.00011 0.76315 D2 -2.02372 -0.00001 0.00000 -0.00014 -0.00014 -2.02386 D3 3.10266 0.00001 0.00000 -0.00005 -0.00005 3.10262 D4 0.31568 0.00001 0.00000 -0.00008 -0.00008 0.31560 D5 -0.62474 -0.00001 0.00000 -0.00034 -0.00034 -0.62508 D6 2.87146 -0.00001 0.00000 -0.00037 -0.00037 2.87109 D7 3.14115 0.00001 0.00000 0.00038 0.00038 3.14153 D8 1.05012 0.00002 0.00000 0.00048 0.00048 1.05060 D9 -1.43598 0.00001 0.00000 0.00043 0.00043 -1.43555 D10 1.43489 0.00000 0.00000 0.00058 0.00058 1.43548 D11 -0.65614 0.00001 0.00000 0.00068 0.00068 -0.65545 D12 3.14095 0.00000 0.00000 0.00063 0.00063 3.14158 D13 -1.05080 0.00000 0.00000 0.00015 0.00015 -1.05065 D14 3.14136 0.00000 0.00000 0.00025 0.00025 -3.14158 D15 0.65526 -0.00001 0.00000 0.00019 0.00019 0.65546 D16 -0.76342 0.00001 0.00000 0.00017 0.00017 -0.76325 D17 -3.10219 -0.00001 0.00000 -0.00025 -0.00025 -3.10245 D18 0.62533 -0.00001 0.00000 -0.00013 -0.00013 0.62520 D19 2.02356 0.00001 0.00000 0.00020 0.00020 2.02376 D20 -0.31521 -0.00001 0.00000 -0.00022 -0.00022 -0.31543 D21 -2.87087 -0.00001 0.00000 -0.00009 -0.00009 -2.87097 D22 3.14138 -0.00002 0.00000 -0.00001 -0.00001 3.14136 D23 -1.05082 0.00000 0.00000 0.00002 0.00002 -1.05080 D24 1.43493 0.00000 0.00000 0.00032 0.00032 1.43525 D25 -1.43592 -0.00001 0.00000 0.00009 0.00009 -1.43584 D26 0.65506 0.00001 0.00000 0.00012 0.00012 0.65518 D27 3.14081 0.00001 0.00000 0.00042 0.00042 3.14123 D28 1.05046 -0.00001 0.00000 -0.00003 -0.00003 1.05042 D29 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 D30 -0.65600 0.00001 0.00000 0.00030 0.00030 -0.65569 D31 0.76300 0.00000 0.00000 0.00008 0.00008 0.76308 D32 -2.02433 0.00001 0.00000 0.00019 0.00019 -2.02414 D33 -0.62469 -0.00001 0.00000 -0.00016 -0.00016 -0.62484 D34 2.87117 0.00000 0.00000 -0.00005 -0.00005 2.87112 D35 3.10306 -0.00001 0.00000 -0.00018 -0.00018 3.10288 D36 0.31573 0.00000 0.00000 -0.00007 -0.00007 0.31566 D37 -0.76322 0.00000 0.00000 0.00003 0.00003 -0.76320 D38 0.62498 0.00000 0.00000 0.00001 0.00001 0.62499 D39 -3.10275 0.00001 0.00000 -0.00009 -0.00009 -3.10284 D40 2.02410 0.00000 0.00000 -0.00007 -0.00007 2.02403 D41 -2.87089 0.00000 0.00000 -0.00009 -0.00009 -2.87097 D42 -0.31543 0.00000 0.00000 -0.00019 -0.00019 -0.31562 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000773 0.001800 YES RMS Displacement 0.000263 0.001200 YES Predicted change in Energy=-5.843217D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 1.3335 1.5042 -DE/DX = 0.0001 ! ! R2 R(1,6) 3.1466 5.5438 1.5482 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 1.0868 1.0997 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 1.0885 1.098 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 1.5042 1.3335 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0759 1.0919 1.0919 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1468 1.5482 6.0199 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 1.098 1.0868 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 1.0997 1.0885 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3893 1.5042 1.3335 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 1.0997 1.0885 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 1.098 1.0868 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3893 1.3335 1.5042 -DE/DX = -0.0001 ! ! R14 R(5,9) 1.0758 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 1.0885 1.098 -DE/DX = 0.0 ! ! R16 R(6,11) 1.076 1.0868 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7446 38.1391 112.6708 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0103 121.8653 109.7727 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8873 121.659 109.7472 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.6172 155.4437 108.197 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.0784 85.2109 109.611 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.8135 116.4752 106.6521 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5029 125.2997 125.2997 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.1898 118.9768 115.7191 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.1887 115.7191 118.9768 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7284 112.6708 28.1403 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.9997 109.7472 121.8653 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8921 109.7727 121.659 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.5862 109.611 145.4435 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.1204 108.197 96.0196 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.8153 106.6521 116.4752 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7505 112.6708 28.1403 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0462 108.197 96.0196 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.6519 109.611 145.4435 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8586 109.7727 121.659 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.0231 109.7472 121.8653 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8181 106.6521 116.4752 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.499 125.2997 125.2997 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.1939 115.7191 118.9768 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.1945 118.9768 115.7191 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7387 41.0725 112.6708 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.0855 83.0622 109.611 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.6241 155.8183 108.197 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.88 121.659 109.7472 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0096 121.8653 109.7727 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.8116 116.4752 106.6521 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.7317 19.945 118.5996 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -115.9504 -160.8526 -60.6259 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.7694 -179.5813 -120.75 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.0873 -0.3789 60.0245 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.7952 0.7016 -3.8402 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.5227 179.904 176.9343 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 179.9745 168.4189 180.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.1673 7.6191 57.4837 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.2755 -138.006 -58.4509 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2133 125.3363 58.4509 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5939 -35.4635 -64.0654 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 179.9633 178.9114 180.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.2062 -27.9319 -57.4837 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -180.0134 171.2683 180.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.5438 25.6431 64.0654 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7409 -71.1249 -26.2163 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.7426 166.4353 -179.5813 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.8287 49.5255 0.7016 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 115.9414 109.6496 152.9861 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.0603 -12.7902 -0.3789 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.4889 -129.7 179.904 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 179.9878 180.0 180.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.2075 -58.4509 -22.7978 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.2153 57.4837 137.8368 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.2724 -57.4837 -137.8368 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.5323 64.0654 19.3654 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) 179.9551 180.0 180.0 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.1867 58.4509 22.7978 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 179.9914 -180.0 180.0 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.5858 -64.0654 -19.3654 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.7164 61.4004 26.2163 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -115.9856 -119.3741 -152.9861 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.7919 -59.25 -0.7016 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.5061 119.9755 -179.904 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.7921 -176.1598 179.5813 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.0901 3.0657 0.3789 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.7295 -23.2546 -118.5996 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.8085 -0.7016 3.8402 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.7748 179.5813 120.75 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 115.9723 157.543 60.6259 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.4896 -179.904 -176.9343 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.0729 0.3789 -60.0245 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.122292 -1.165684 -0.243997 2 6 0 -0.232859 -2.175316 0.101641 3 6 0 1.077172 -1.872028 0.450638 4 6 0 -0.361951 -0.527690 -2.003702 5 6 0 0.948058 -0.223867 -1.654956 6 6 0 1.837808 -1.233226 -1.308959 7 1 0 -2.120752 -1.430402 -0.545233 8 1 0 -0.454786 -3.178927 -0.216160 9 1 0 1.169879 0.779989 -1.337910 10 1 0 1.774294 -2.177547 -1.817124 11 1 0 2.836262 -0.968152 -1.008009 12 1 0 -1.058577 -0.221455 0.264344 13 1 0 1.755634 -2.675446 0.678559 14 1 0 1.272224 -0.970275 1.000916 15 1 0 -0.556247 -1.430155 -2.553040 16 1 0 -1.040768 0.275105 -2.232759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389213 0.000000 3 C 2.412277 1.389231 0.000000 4 C 2.020325 2.676528 3.146760 0.000000 5 C 2.676597 2.878949 2.677056 1.389264 0.000000 6 C 3.146570 2.676750 2.020598 2.412341 1.389307 7 H 1.075983 2.130137 3.378389 2.456705 3.479196 8 H 2.121198 1.075864 2.121203 3.198902 3.573581 9 H 3.199428 3.574046 3.200108 2.121275 1.075848 10 H 3.448014 2.776747 2.392083 2.705620 2.127400 11 H 4.036445 3.479665 2.457445 3.378458 2.130215 12 H 1.074262 2.127406 2.705646 2.392300 2.776743 13 H 3.378305 2.130039 1.075983 4.036278 3.479613 14 H 2.705864 2.127462 1.074249 3.448788 2.777745 15 H 2.392077 2.776180 3.447520 1.074229 2.127116 16 H 2.457172 3.479469 4.036889 1.075984 2.130319 6 7 8 9 10 6 C 0.000000 7 H 4.036379 0.000000 8 H 3.199368 2.437430 0.000000 9 H 2.121321 4.042576 4.423898 0.000000 10 H 1.074247 4.165011 2.921412 3.056465 0.000000 11 H 1.075986 4.999983 4.042963 2.437553 1.801410 12 H 3.447899 1.801439 3.056482 2.921665 4.022929 13 H 2.457026 4.251372 2.437206 4.043425 2.544933 14 H 2.392604 3.756937 3.056466 2.923013 3.106595 15 H 2.705184 2.545381 2.920531 3.056271 2.555698 16 H 3.378561 2.631133 4.042324 2.437750 3.756705 11 12 13 14 15 11 H 0.000000 12 H 4.164878 0.000000 13 H 2.631942 3.756784 0.000000 14 H 2.545977 2.556541 1.801446 0.000000 15 H 3.756287 3.106597 4.163986 4.023109 0.000000 16 H 4.251714 2.546059 5.000139 4.166241 1.801459 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 -0.975738 -1.207049 -0.256992 2 6 0 -1.412366 -0.001492 0.277704 3 6 0 -0.978461 1.205227 -0.256638 4 6 0 0.978132 -1.205190 0.256917 5 6 0 1.412501 0.001280 -0.277696 6 6 0 0.975882 1.207150 0.256547 7 1 0 -1.298283 -2.127086 0.198241 8 1 0 -1.803797 -0.002074 1.279835 9 1 0 1.804580 0.001477 -1.279556 10 1 0 0.821441 1.279087 1.317198 11 1 0 1.298826 2.126996 -0.198794 12 1 0 -0.821397 -1.278725 -1.317690 13 1 0 -1.302838 2.124283 0.199271 14 1 0 -0.824782 1.277813 -1.317356 15 1 0 0.823681 -1.276610 1.317582 16 1 0 1.302875 -2.124716 -0.197787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907177 4.0338374 2.4717349 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03225 -0.95523 -0.87203 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65470 -0.63083 -0.60684 Alpha occ. eigenvalues -- -0.57223 -0.52886 -0.50792 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33710 -0.28106 Alpha virt. eigenvalues -- 0.14416 0.20677 0.28002 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34109 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53030 0.53982 Alpha virt. eigenvalues -- 0.57312 0.57357 0.88001 0.88843 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97943 0.98264 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07493 1.09164 1.12131 1.14695 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28952 1.29575 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34292 1.38373 1.40630 1.41958 1.43380 Alpha virt. eigenvalues -- 1.45978 1.48854 1.61264 1.62746 1.67680 Alpha virt. eigenvalues -- 1.77717 1.95839 2.00064 2.28240 2.30810 Alpha virt. eigenvalues -- 2.75415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373213 0.438422 -0.112877 0.093352 -0.055826 -0.018456 2 C 0.438422 5.303779 0.438512 -0.055860 -0.052673 -0.055820 3 C -0.112877 0.438512 5.373047 -0.018448 -0.055750 0.093274 4 C 0.093352 -0.055860 -0.018448 5.373256 0.438384 -0.112847 5 C -0.055826 -0.052673 -0.055750 0.438384 5.303704 0.438537 6 C -0.018456 -0.055820 0.093274 -0.112847 0.438537 5.373045 7 H 0.387638 -0.044481 0.003386 -0.010572 0.001084 0.000187 8 H -0.042385 0.407704 -0.042379 0.000215 0.000010 0.000219 9 H 0.000215 0.000010 0.000218 -0.042373 0.407679 -0.042360 10 H 0.000461 -0.006391 -0.021014 0.000556 -0.049722 0.397087 11 H 0.000187 0.001083 -0.010530 0.003385 -0.044477 0.387644 12 H 0.397079 -0.049704 0.000555 -0.021000 -0.006387 0.000461 13 H 0.003388 -0.044507 0.387639 0.000187 0.001083 -0.010553 14 H 0.000552 -0.049696 0.397079 0.000460 -0.006375 -0.020972 15 H -0.021021 -0.006396 0.000461 0.397092 -0.049764 0.000556 16 H -0.010549 0.001083 0.000187 0.387648 -0.044451 0.003383 7 8 9 10 11 12 1 C 0.387638 -0.042385 0.000215 0.000461 0.000187 0.397079 2 C -0.044481 0.407704 0.000010 -0.006391 0.001083 -0.049704 3 C 0.003386 -0.042379 0.000218 -0.021014 -0.010530 0.000555 4 C -0.010572 0.000215 -0.042373 0.000556 0.003385 -0.021000 5 C 0.001084 0.000010 0.407679 -0.049722 -0.044477 -0.006387 6 C 0.000187 0.000219 -0.042360 0.397087 0.387644 0.000461 7 H 0.471760 -0.002378 -0.000016 -0.000011 0.000000 -0.024077 8 H -0.002378 0.468726 0.000004 0.000398 -0.000016 0.002274 9 H -0.000016 0.000004 0.468710 0.002273 -0.002378 0.000398 10 H -0.000011 0.000398 0.002273 0.474417 -0.024089 -0.000005 11 H 0.000000 -0.000016 -0.002378 -0.024089 0.471765 -0.000011 12 H -0.024077 0.002274 0.000398 -0.000005 -0.000011 0.474369 13 H -0.000062 -0.002381 -0.000016 -0.000564 -0.000292 -0.000042 14 H -0.000042 0.002273 0.000396 0.000958 -0.000563 0.001853 15 H -0.000564 0.000399 0.002275 0.001856 -0.000042 0.000960 16 H -0.000292 -0.000016 -0.002375 -0.000042 -0.000062 -0.000562 13 14 15 16 1 C 0.003388 0.000552 -0.021021 -0.010549 2 C -0.044507 -0.049696 -0.006396 0.001083 3 C 0.387639 0.397079 0.000461 0.000187 4 C 0.000187 0.000460 0.397092 0.387648 5 C 0.001083 -0.006375 -0.049764 -0.044451 6 C -0.010553 -0.020972 0.000556 0.003383 7 H -0.000062 -0.000042 -0.000564 -0.000292 8 H -0.002381 0.002273 0.000399 -0.000016 9 H -0.000016 0.000396 0.002275 -0.002375 10 H -0.000564 0.000958 0.001856 -0.000042 11 H -0.000292 -0.000563 -0.000042 -0.000062 12 H -0.000042 0.001853 0.000960 -0.000562 13 H 0.471807 -0.024083 -0.000011 0.000000 14 H -0.024083 0.474339 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474433 -0.024074 16 H 0.000000 -0.000011 -0.024074 0.471704 Mulliken charges: 1 1 C -0.433393 2 C -0.225065 3 C -0.433358 4 C -0.433435 5 C -0.225057 6 C -0.433385 7 H 0.218439 8 H 0.207332 9 H 0.207340 10 H 0.223833 11 H 0.218396 12 H 0.223839 13 H 0.218406 14 H 0.223835 15 H 0.223844 16 H 0.218428 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008885 2 C -0.017733 3 C 0.008883 4 C 0.008837 5 C -0.017717 6 C 0.008845 Electronic spatial extent (au): = 569.8753 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0004 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3761 YY= -35.6412 ZZ= -36.8762 XY= -0.0094 XZ= -2.0252 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4116 YY= 3.3233 ZZ= 2.0883 XY= -0.0094 XZ= -2.0252 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0082 YYY= -0.0044 ZZZ= -0.0006 XYY= 0.0029 XXY= -0.0008 XXZ= -0.0044 XZZ= -0.0032 YZZ= 0.0027 YYZ= -0.0001 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6329 YYYY= -308.2097 ZZZZ= -86.4994 XXXY= -0.0634 XXXZ= -13.2347 YYYX= -0.0201 YYYZ= -0.0102 ZZZX= -2.6552 ZZZY= -0.0024 XXYY= -111.4811 XXZZ= -73.4611 YYZZ= -68.8240 XXYZ= -0.0059 YYXZ= -4.0239 ZZXY= -0.0032 N-N= 2.317615456722D+02 E-N=-1.001863986737D+03 KE= 2.312268532225D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RHF|3-21G|C6H10|SG2613|29-Oct-2015| 0||# opt=qst2 freq hf/3-21g geom=connectivity integral=grid=ultrafine| |boat_QTS2||0,1|C,-1.1222920051,-1.1656844555,-0.2439974978|C,-0.23285 8597,-2.1753157635,0.101641032|C,1.0771724228,-1.8720275054,0.45063750 52|C,-0.361950622,-0.5276903421,-2.0037018048|C,0.9480579514,-0.223867 0246,-1.6549559518|C,1.837808402,-1.2332256668,-1.308959217|H,-2.12075 16474,-1.4304022132,-0.5452332989|H,-0.4547864146,-3.1789265616,-0.216 1602689|H,1.1698792191,0.7799889643,-1.3379101236|H,1.7742942776,-2.17 7546694,-1.8171237348|H,2.8362624875,-0.9681521116,-1.0080087081|H,-1. 0585769255,-0.2214551574,0.2643439236|H,1.7556339961,-2.6754458436,0.6 785585847|H,1.2722238627,-0.9702747395,1.0009163015|H,-0.5562474438,-1 .4301552,-2.5530403434|H,-1.0407684236,0.2751050945,-2.232759418||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=5.218e-009|RMSF=2. 349e-005|Dipole=-0.0000842,0.0001006,-0.0001471|Quadrupole=1.4745492,1 .3125247,-2.7870738,-0.9208262,2.2181514,1.7372788|PG=C01 [X(C6H10)]|| @ SCHOPENHAUER'S LAW OF ENTROPY IF YOU PUT A SPOONFUL OF WINE IN A BARREL FULL OF SEWAGE, YOU GET SEWAGE. IF YOU PUT A SPOONFUL OF SEWAGE IN A BARREL FULL OF WINE, YOU GET SEWAGE. Job cpu time: 0 days 0 hours 1 minutes 52.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 29 13:10:29 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\boat_QTS2.chk" --------- boat_QTS2 --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1222920051,-1.1656844555,-0.2439974978 C,0,-0.232858597,-2.1753157635,0.101641032 C,0,1.0771724228,-1.8720275054,0.4506375052 C,0,-0.361950622,-0.5276903421,-2.0037018048 C,0,0.9480579514,-0.2238670246,-1.6549559518 C,0,1.837808402,-1.2332256668,-1.308959217 H,0,-2.1207516474,-1.4304022132,-0.5452332989 H,0,-0.4547864146,-3.1789265616,-0.2161602689 H,0,1.1698792191,0.7799889643,-1.3379101236 H,0,1.7742942776,-2.177546694,-1.8171237348 H,0,2.8362624875,-0.9681521116,-1.0080087081 H,0,-1.0585769255,-0.2214551574,0.2643439236 H,0,1.7556339961,-2.6754458436,0.6785585847 H,0,1.2722238627,-0.9702747395,1.0009163015 H,0,-0.5562474438,-1.4301552,-2.5530403434 H,0,-1.0407684236,0.2751050945,-2.232759418 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 calculate D2E/DX2 analytically ! ! R2 R(1,6) 3.1466 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(3,4) 3.1468 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.076 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(4,16) 1.076 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.0758 calculate D2E/DX2 analytically ! ! R15 R(6,10) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 57.7446 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.0103 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 118.8873 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 140.6172 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 97.0784 calculate D2E/DX2 analytically ! ! A6 A(7,1,12) 113.8135 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.5029 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 118.1898 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 118.1887 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 57.7284 calculate D2E/DX2 analytically ! ! A11 A(2,3,13) 118.9997 calculate D2E/DX2 analytically ! ! A12 A(2,3,14) 118.8921 calculate D2E/DX2 analytically ! ! A13 A(4,3,13) 140.5862 calculate D2E/DX2 analytically ! ! A14 A(4,3,14) 97.1204 calculate D2E/DX2 analytically ! ! A15 A(13,3,14) 113.8153 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 57.7505 calculate D2E/DX2 analytically ! ! A17 A(3,4,15) 97.0462 calculate D2E/DX2 analytically ! ! A18 A(3,4,16) 140.6519 calculate D2E/DX2 analytically ! ! A19 A(5,4,15) 118.8586 calculate D2E/DX2 analytically ! ! A20 A(5,4,16) 119.0231 calculate D2E/DX2 analytically ! ! A21 A(15,4,16) 113.8181 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.499 calculate D2E/DX2 analytically ! ! A23 A(4,5,9) 118.1939 calculate D2E/DX2 analytically ! ! A24 A(6,5,9) 118.1945 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 57.7387 calculate D2E/DX2 analytically ! ! A26 A(1,6,10) 97.0855 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 140.6241 calculate D2E/DX2 analytically ! ! A28 A(5,6,10) 118.88 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 119.0096 calculate D2E/DX2 analytically ! ! A30 A(10,6,11) 113.8116 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 43.7317 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -115.9504 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 177.7694 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 18.0873 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -35.7952 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,8) 164.5227 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 179.9745 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 60.1673 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -82.2755 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 82.2133 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,10) -37.5939 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,11) 179.9633 calculate D2E/DX2 analytically ! ! D13 D(12,1,6,5) -60.2062 calculate D2E/DX2 analytically ! ! D14 D(12,1,6,10) 179.9866 calculate D2E/DX2 analytically ! ! D15 D(12,1,6,11) 37.5438 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -43.7409 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,13) -177.7426 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 35.8287 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 115.9414 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,13) -18.0603 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) -164.4889 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 179.9878 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,15) -60.2075 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,16) 82.2153 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,5) -82.2724 calculate D2E/DX2 analytically ! ! D26 D(13,3,4,15) 37.5323 calculate D2E/DX2 analytically ! ! D27 D(13,3,4,16) 179.9551 calculate D2E/DX2 analytically ! ! D28 D(14,3,4,5) 60.1867 calculate D2E/DX2 analytically ! ! D29 D(14,3,4,15) 179.9914 calculate D2E/DX2 analytically ! ! D30 D(14,3,4,16) -37.5858 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 43.7164 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,9) -115.9856 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,6) -35.7919 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,9) 164.5061 calculate D2E/DX2 analytically ! ! D35 D(16,4,5,6) 177.7921 calculate D2E/DX2 analytically ! ! D36 D(16,4,5,9) 18.0901 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -43.7295 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,10) 35.8085 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,11) -177.7748 calculate D2E/DX2 analytically ! ! D40 D(9,5,6,1) 115.9723 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,10) -164.4896 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,11) -18.0729 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.122292 -1.165684 -0.243997 2 6 0 -0.232859 -2.175316 0.101641 3 6 0 1.077172 -1.872028 0.450638 4 6 0 -0.361951 -0.527690 -2.003702 5 6 0 0.948058 -0.223867 -1.654956 6 6 0 1.837808 -1.233226 -1.308959 7 1 0 -2.120752 -1.430402 -0.545233 8 1 0 -0.454786 -3.178927 -0.216160 9 1 0 1.169879 0.779989 -1.337910 10 1 0 1.774294 -2.177547 -1.817124 11 1 0 2.836262 -0.968152 -1.008009 12 1 0 -1.058577 -0.221455 0.264344 13 1 0 1.755634 -2.675446 0.678559 14 1 0 1.272224 -0.970275 1.000916 15 1 0 -0.556247 -1.430155 -2.553040 16 1 0 -1.040768 0.275105 -2.232759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389213 0.000000 3 C 2.412277 1.389231 0.000000 4 C 2.020325 2.676528 3.146760 0.000000 5 C 2.676597 2.878949 2.677056 1.389264 0.000000 6 C 3.146570 2.676750 2.020598 2.412341 1.389307 7 H 1.075983 2.130137 3.378389 2.456705 3.479196 8 H 2.121198 1.075864 2.121203 3.198902 3.573581 9 H 3.199428 3.574046 3.200108 2.121275 1.075848 10 H 3.448014 2.776747 2.392083 2.705620 2.127400 11 H 4.036445 3.479665 2.457445 3.378458 2.130215 12 H 1.074262 2.127406 2.705646 2.392300 2.776743 13 H 3.378305 2.130039 1.075983 4.036278 3.479613 14 H 2.705864 2.127462 1.074249 3.448788 2.777745 15 H 2.392077 2.776180 3.447520 1.074229 2.127116 16 H 2.457172 3.479469 4.036889 1.075984 2.130319 6 7 8 9 10 6 C 0.000000 7 H 4.036379 0.000000 8 H 3.199368 2.437430 0.000000 9 H 2.121321 4.042576 4.423898 0.000000 10 H 1.074247 4.165011 2.921412 3.056465 0.000000 11 H 1.075986 4.999983 4.042963 2.437553 1.801410 12 H 3.447899 1.801439 3.056482 2.921665 4.022929 13 H 2.457026 4.251372 2.437206 4.043425 2.544933 14 H 2.392604 3.756937 3.056466 2.923013 3.106595 15 H 2.705184 2.545381 2.920531 3.056271 2.555698 16 H 3.378561 2.631133 4.042324 2.437750 3.756705 11 12 13 14 15 11 H 0.000000 12 H 4.164878 0.000000 13 H 2.631942 3.756784 0.000000 14 H 2.545977 2.556541 1.801446 0.000000 15 H 3.756287 3.106597 4.163986 4.023109 0.000000 16 H 4.251714 2.546059 5.000139 4.166241 1.801459 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 -0.975738 -1.207049 -0.256992 2 6 0 -1.412366 -0.001492 0.277704 3 6 0 -0.978461 1.205227 -0.256638 4 6 0 0.978132 -1.205190 0.256917 5 6 0 1.412501 0.001280 -0.277696 6 6 0 0.975882 1.207150 0.256547 7 1 0 -1.298283 -2.127086 0.198241 8 1 0 -1.803797 -0.002074 1.279835 9 1 0 1.804580 0.001477 -1.279556 10 1 0 0.821441 1.279087 1.317198 11 1 0 1.298826 2.126996 -0.198794 12 1 0 -0.821397 -1.278725 -1.317690 13 1 0 -1.302838 2.124283 0.199271 14 1 0 -0.824782 1.277813 -1.317356 15 1 0 0.823681 -1.276610 1.317582 16 1 0 1.302875 -2.124716 -0.197787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907177 4.0338374 2.4717349 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7615456722 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\Reactants and Products\boat_QTS2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322396 A.U. after 1 cycles NFock= 1 Conv=0.75D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.14D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.74D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.68D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.22D-10 5.63D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.78D-11 2.38D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.45D-12 5.17D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.88D-14 8.07D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-03 1.53D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.73D-05 1.98D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.49D-07 8.50D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.25D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-12 5.57D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.69D-14 2.82D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 298 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03225 -0.95523 -0.87203 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65470 -0.63083 -0.60684 Alpha occ. eigenvalues -- -0.57223 -0.52886 -0.50792 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33710 -0.28106 Alpha virt. eigenvalues -- 0.14416 0.20677 0.28002 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34109 0.37756 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53030 0.53982 Alpha virt. eigenvalues -- 0.57312 0.57357 0.88001 0.88843 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97943 0.98264 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07493 1.09164 1.12131 1.14695 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28952 1.29575 1.31545 1.33178 Alpha virt. eigenvalues -- 1.34292 1.38373 1.40630 1.41958 1.43380 Alpha virt. eigenvalues -- 1.45978 1.48854 1.61264 1.62746 1.67680 Alpha virt. eigenvalues -- 1.77717 1.95839 2.00064 2.28240 2.30810 Alpha virt. eigenvalues -- 2.75415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373213 0.438422 -0.112877 0.093352 -0.055826 -0.018456 2 C 0.438422 5.303779 0.438512 -0.055860 -0.052673 -0.055820 3 C -0.112877 0.438512 5.373047 -0.018448 -0.055750 0.093274 4 C 0.093352 -0.055860 -0.018448 5.373256 0.438384 -0.112847 5 C -0.055826 -0.052673 -0.055750 0.438384 5.303704 0.438537 6 C -0.018456 -0.055820 0.093274 -0.112847 0.438537 5.373045 7 H 0.387638 -0.044481 0.003386 -0.010572 0.001084 0.000187 8 H -0.042385 0.407704 -0.042379 0.000215 0.000010 0.000219 9 H 0.000215 0.000010 0.000218 -0.042373 0.407679 -0.042360 10 H 0.000461 -0.006391 -0.021014 0.000556 -0.049722 0.397087 11 H 0.000187 0.001083 -0.010530 0.003385 -0.044477 0.387644 12 H 0.397079 -0.049704 0.000555 -0.021000 -0.006387 0.000461 13 H 0.003388 -0.044507 0.387639 0.000187 0.001083 -0.010553 14 H 0.000552 -0.049696 0.397079 0.000460 -0.006375 -0.020972 15 H -0.021021 -0.006396 0.000461 0.397092 -0.049764 0.000556 16 H -0.010549 0.001083 0.000187 0.387648 -0.044451 0.003383 7 8 9 10 11 12 1 C 0.387638 -0.042385 0.000215 0.000461 0.000187 0.397079 2 C -0.044481 0.407704 0.000010 -0.006391 0.001083 -0.049704 3 C 0.003386 -0.042379 0.000218 -0.021014 -0.010530 0.000555 4 C -0.010572 0.000215 -0.042373 0.000556 0.003385 -0.021000 5 C 0.001084 0.000010 0.407679 -0.049722 -0.044477 -0.006387 6 C 0.000187 0.000219 -0.042360 0.397087 0.387644 0.000461 7 H 0.471760 -0.002378 -0.000016 -0.000011 0.000000 -0.024077 8 H -0.002378 0.468726 0.000004 0.000398 -0.000016 0.002274 9 H -0.000016 0.000004 0.468710 0.002273 -0.002378 0.000398 10 H -0.000011 0.000398 0.002273 0.474417 -0.024089 -0.000005 11 H 0.000000 -0.000016 -0.002378 -0.024089 0.471765 -0.000011 12 H -0.024077 0.002274 0.000398 -0.000005 -0.000011 0.474369 13 H -0.000062 -0.002381 -0.000016 -0.000564 -0.000292 -0.000042 14 H -0.000042 0.002273 0.000396 0.000958 -0.000563 0.001853 15 H -0.000564 0.000399 0.002275 0.001856 -0.000042 0.000960 16 H -0.000292 -0.000016 -0.002375 -0.000042 -0.000062 -0.000562 13 14 15 16 1 C 0.003388 0.000552 -0.021021 -0.010549 2 C -0.044507 -0.049696 -0.006396 0.001083 3 C 0.387639 0.397079 0.000461 0.000187 4 C 0.000187 0.000460 0.397092 0.387648 5 C 0.001083 -0.006375 -0.049764 -0.044451 6 C -0.010553 -0.020972 0.000556 0.003383 7 H -0.000062 -0.000042 -0.000564 -0.000292 8 H -0.002381 0.002273 0.000399 -0.000016 9 H -0.000016 0.000396 0.002275 -0.002375 10 H -0.000564 0.000958 0.001856 -0.000042 11 H -0.000292 -0.000563 -0.000042 -0.000062 12 H -0.000042 0.001853 0.000960 -0.000562 13 H 0.471807 -0.024083 -0.000011 0.000000 14 H -0.024083 0.474339 -0.000005 -0.000011 15 H -0.000011 -0.000005 0.474433 -0.024074 16 H 0.000000 -0.000011 -0.024074 0.471705 Mulliken charges: 1 1 C -0.433393 2 C -0.225065 3 C -0.433358 4 C -0.433435 5 C -0.225057 6 C -0.433385 7 H 0.218439 8 H 0.207332 9 H 0.207340 10 H 0.223833 11 H 0.218396 12 H 0.223839 13 H 0.218406 14 H 0.223835 15 H 0.223844 16 H 0.218428 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008885 2 C -0.017733 3 C 0.008883 4 C 0.008837 5 C -0.017717 6 C 0.008845 APT charges: 1 1 C 0.084226 2 C -0.212520 3 C 0.084289 4 C 0.084156 5 C -0.212380 6 C 0.084116 7 H 0.018017 8 H 0.027452 9 H 0.027454 10 H -0.009729 11 H 0.018028 12 H -0.009706 13 H 0.017984 14 H -0.009693 15 H -0.009749 16 H 0.018056 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092537 2 C -0.185069 3 C 0.092580 4 C 0.092463 5 C -0.184926 6 C 0.092416 Electronic spatial extent (au): = 569.8753 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0004 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3761 YY= -35.6412 ZZ= -36.8762 XY= -0.0094 XZ= -2.0252 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4116 YY= 3.3233 ZZ= 2.0883 XY= -0.0094 XZ= -2.0252 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0082 YYY= -0.0044 ZZZ= -0.0006 XYY= 0.0029 XXY= -0.0008 XXZ= -0.0044 XZZ= -0.0032 YZZ= 0.0027 YYZ= -0.0001 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6329 YYYY= -308.2097 ZZZZ= -86.4994 XXXY= -0.0634 XXXZ= -13.2347 YYYX= -0.0201 YYYZ= -0.0102 ZZZX= -2.6552 ZZZY= -0.0024 XXYY= -111.4811 XXZZ= -73.4611 YYZZ= -68.8240 XXYZ= -0.0059 YYXZ= -4.0239 ZZXY= -0.0032 N-N= 2.317615456722D+02 E-N=-1.001863986828D+03 KE= 2.312268532503D+02 Exact polarizability: 64.157 -0.009 70.940 -5.801 -0.006 49.765 Approx polarizability: 63.863 -0.008 69.191 -7.397 -0.007 45.878 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9042 -3.1053 -2.0295 -0.0008 -0.0004 -0.0004 Low frequencies --- 2.3732 209.5446 396.0276 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0452444 2.5569642 0.4529073 Diagonal vibrational hyperpolarizability: 0.0259292 -0.0053446 -0.0103455 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9042 209.5446 396.0276 Red. masses -- 9.8867 2.2190 6.7658 Frc consts -- 3.8968 0.0574 0.6252 IR Inten -- 5.8546 1.5761 0.0000 Raman Activ -- 0.0001 0.0000 16.9255 Depolar (P) -- 0.4452 0.5033 0.3838 Depolar (U) -- 0.6161 0.6696 0.5547 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 2 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 3 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 4 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 5 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 6 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.24 0.01 0.02 8 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.03 9 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 10 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.15 0.02 -0.01 11 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 12 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 13 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 14 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 15 1 0.20 -0.04 0.05 0.16 -0.20 -0.15 -0.16 -0.01 -0.01 16 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 4 5 6 A A A Frequencies -- 419.2040 422.0414 497.0839 Red. masses -- 4.3763 1.9980 1.8038 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0002 6.3579 0.0000 Raman Activ -- 17.2207 0.0005 3.8799 Depolar (P) -- 0.7500 0.6688 0.5425 Depolar (U) -- 0.8571 0.8016 0.7034 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 2 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 3 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 5 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 6 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 7 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 8 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 9 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 10 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 11 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 12 1 0.25 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 13 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 14 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 15 1 0.25 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 16 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 7 8 9 A A A Frequencies -- 528.0814 574.8136 876.1884 Red. masses -- 1.5775 2.6372 1.5993 Frc consts -- 0.2592 0.5134 0.7234 IR Inten -- 1.2925 0.0000 169.1998 Raman Activ -- 0.0000 36.2070 0.1453 Depolar (P) -- 0.6268 0.7495 0.7221 Depolar (U) -- 0.7706 0.8568 0.8386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.00 2 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.13 0.00 0.01 3 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.00 4 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.03 0.01 5 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.16 0.00 0.02 6 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.03 0.01 7 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.32 0.03 -0.09 8 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.27 0.00 -0.15 9 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.38 0.00 -0.20 10 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.16 0.04 0.04 11 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.40 0.02 -0.13 12 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.12 0.02 0.03 13 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.32 -0.03 -0.09 14 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.12 -0.02 0.03 15 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.16 -0.04 0.04 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.40 -0.03 -0.13 10 11 12 A A A Frequencies -- 876.6695 905.2584 909.6464 Red. masses -- 1.3940 1.1815 1.1447 Frc consts -- 0.6312 0.5704 0.5581 IR Inten -- 2.5640 30.1948 0.0066 Raman Activ -- 9.6064 0.0002 0.7402 Depolar (P) -- 0.7223 0.7399 0.7500 Depolar (U) -- 0.8388 0.8505 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 2 6 0.12 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 3 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 4 6 0.00 -0.03 -0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 5 6 -0.09 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 6 6 0.00 0.03 -0.02 0.02 0.04 0.01 0.02 0.03 -0.04 7 1 -0.35 -0.02 -0.17 0.42 -0.02 0.16 -0.21 -0.11 -0.26 8 1 -0.45 0.00 -0.18 0.00 -0.11 0.00 0.00 0.06 0.00 9 1 0.38 0.00 0.14 0.00 -0.11 0.00 0.00 -0.06 0.00 10 1 -0.12 -0.05 -0.03 0.18 -0.03 0.05 -0.29 -0.20 -0.07 11 1 0.26 0.02 0.14 0.42 -0.02 0.17 0.20 0.11 0.25 12 1 0.15 0.06 0.04 0.18 -0.03 0.05 0.28 0.20 0.07 13 1 -0.35 0.01 -0.17 -0.42 -0.02 -0.16 0.21 -0.11 0.26 14 1 0.15 -0.06 0.04 -0.18 -0.03 -0.05 -0.28 0.20 -0.07 15 1 -0.12 0.05 -0.03 -0.18 -0.03 -0.05 0.29 -0.19 0.07 16 1 0.26 -0.02 0.14 -0.42 -0.02 -0.17 -0.20 0.11 -0.25 13 14 15 A A A Frequencies -- 1019.1533 1087.1836 1097.1411 Red. masses -- 1.2973 1.9465 1.2733 Frc consts -- 0.7939 1.3555 0.9030 IR Inten -- 3.4774 0.0016 38.4074 Raman Activ -- 0.0001 36.3879 0.0017 Depolar (P) -- 0.2375 0.1282 0.1197 Depolar (U) -- 0.3838 0.2273 0.2137 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 2 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 3 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 0.01 -0.06 -0.02 4 6 0.00 -0.01 -0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 5 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 6 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 7 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 0.11 0.14 0.21 8 1 0.00 0.20 0.00 -0.33 0.00 -0.18 -0.42 0.00 -0.16 9 1 0.00 0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 10 1 0.24 0.29 0.10 -0.02 0.09 -0.01 -0.25 -0.08 -0.05 11 1 -0.01 -0.15 -0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 12 1 0.24 0.29 0.10 0.03 -0.09 0.01 -0.24 -0.08 -0.05 13 1 0.01 -0.15 0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 14 1 -0.24 0.29 -0.10 0.03 0.09 0.01 -0.25 0.08 -0.05 15 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 -0.24 0.08 -0.05 16 1 0.02 -0.15 0.23 -0.14 0.22 -0.28 0.11 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.3973 1135.3543 1137.2930 Red. masses -- 1.0524 1.7026 1.0262 Frc consts -- 0.7604 1.2931 0.7820 IR Inten -- 0.0003 4.2910 2.7750 Raman Activ -- 3.5593 0.0001 0.0000 Depolar (P) -- 0.7500 0.7421 0.3334 Depolar (U) -- 0.8571 0.8520 0.5001 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 3 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 4 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 5 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 6 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 7 1 -0.26 0.16 0.10 0.31 -0.26 -0.09 -0.24 0.12 0.06 8 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 9 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 10 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 11 1 0.26 -0.16 -0.10 0.31 -0.26 -0.09 -0.24 0.12 0.06 12 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 13 1 0.26 0.16 -0.10 0.31 0.27 -0.10 0.23 0.12 -0.05 14 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 15 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 16 1 -0.26 -0.16 0.10 0.32 0.27 -0.10 0.23 0.12 -0.05 19 20 21 A A A Frequencies -- 1164.9267 1222.0014 1247.3627 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 20.9776 12.5973 7.7125 Depolar (P) -- 0.6643 0.0863 0.7500 Depolar (U) -- 0.7983 0.1588 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 2 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 3 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 4 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 5 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 6 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 7 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 8 1 0.20 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 9 1 -0.19 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 10 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 11 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 12 1 -0.16 0.00 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 13 1 -0.40 -0.20 0.00 0.03 0.02 -0.01 0.34 0.06 0.09 14 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 15 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 16 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.07 -0.09 22 23 24 A A A Frequencies -- 1267.1616 1367.8547 1391.5283 Red. masses -- 1.3422 1.4595 1.8722 Frc consts -- 1.2698 1.6089 2.1359 IR Inten -- 6.2089 2.9359 0.0000 Raman Activ -- 0.0001 0.0002 23.8874 Depolar (P) -- 0.5876 0.4224 0.2106 Depolar (U) -- 0.7402 0.5939 0.3480 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 2 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 3 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 4 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 5 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 6 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 7 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 8 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 9 1 -0.03 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 10 1 -0.40 0.08 -0.06 0.20 -0.19 -0.02 0.19 -0.39 -0.03 11 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 12 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 13 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 14 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 15 1 -0.40 -0.08 -0.07 -0.19 -0.19 0.02 0.19 0.39 -0.03 16 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 25 26 27 A A A Frequencies -- 1411.8848 1414.3955 1575.2347 Red. masses -- 1.3656 1.9618 1.4007 Frc consts -- 1.6038 2.3124 2.0478 IR Inten -- 0.0005 1.1714 4.9075 Raman Activ -- 26.1041 0.0111 0.0001 Depolar (P) -- 0.7500 0.7489 0.7456 Depolar (U) -- 0.8571 0.8564 0.8543 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.05 0.05 -0.03 -0.08 -0.02 -0.01 0.02 2 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 3 6 0.03 0.05 -0.05 0.04 0.02 -0.08 0.02 -0.01 -0.02 4 6 -0.03 -0.05 0.05 0.05 0.03 -0.08 0.02 -0.01 -0.02 5 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 6 6 0.03 -0.05 -0.05 0.04 -0.02 -0.08 -0.02 -0.01 0.02 7 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 8 1 0.00 -0.62 0.00 -0.03 0.01 0.17 0.00 -0.50 0.00 9 1 0.00 0.62 0.00 -0.03 -0.02 0.17 0.00 -0.50 0.00 10 1 0.08 -0.20 -0.04 0.12 -0.37 -0.04 0.00 -0.14 0.03 11 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 12 1 -0.07 0.19 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 13 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 14 1 0.08 0.20 -0.04 0.12 0.37 -0.04 0.00 -0.14 -0.03 15 1 -0.07 -0.19 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9758 1677.7463 1679.4830 Red. masses -- 1.2441 1.4323 1.2232 Frc consts -- 1.8905 2.3753 2.0327 IR Inten -- 0.0000 0.1990 11.5179 Raman Activ -- 18.3189 0.0001 0.0070 Depolar (P) -- 0.7500 0.7441 0.7481 Depolar (U) -- 0.8571 0.8533 0.8559 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 3 6 0.00 0.00 0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 4 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 5 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 6 6 0.00 0.00 0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 7 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.31 8 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 9 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 10 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 0.08 0.33 -0.05 11 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.33 12 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 0.07 0.32 -0.04 13 1 0.07 0.19 -0.29 0.01 -0.08 0.29 -0.07 -0.15 0.31 14 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 0.07 -0.32 -0.04 15 1 0.08 -0.26 -0.01 0.11 -0.34 -0.03 0.07 -0.33 -0.05 16 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 -0.07 -0.15 0.33 31 32 33 A A A Frequencies -- 1680.7318 1732.0381 3299.2286 Red. masses -- 1.2186 2.5169 1.0604 Frc consts -- 2.0281 4.4486 6.8009 IR Inten -- 0.0039 0.0000 19.0307 Raman Activ -- 18.7466 3.3321 0.0134 Depolar (P) -- 0.7470 0.7500 0.5152 Depolar (U) -- 0.8552 0.8571 0.6801 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.04 -0.02 0.12 0.03 0.00 -0.03 -0.01 2 6 -0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 3 6 0.01 0.06 -0.04 0.02 0.12 -0.03 0.00 0.03 -0.01 4 6 -0.01 -0.05 0.03 -0.02 -0.11 0.03 0.00 0.03 -0.01 5 6 0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 -0.02 6 6 -0.01 0.05 0.03 0.02 -0.11 -0.03 0.00 -0.03 -0.01 7 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 0.11 0.32 -0.17 8 1 -0.02 0.00 0.03 0.00 0.34 0.00 -0.11 0.00 0.26 9 1 0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 0.26 10 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 -0.04 0.01 0.26 11 1 0.06 -0.15 -0.32 -0.03 0.02 0.22 0.11 0.32 -0.17 12 1 0.07 0.33 -0.05 -0.04 -0.32 0.06 -0.04 0.01 0.25 13 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 0.11 -0.32 -0.17 14 1 0.07 -0.33 -0.05 0.04 -0.32 -0.06 -0.04 -0.01 0.26 15 1 -0.07 0.32 0.05 -0.04 0.32 0.06 -0.04 -0.01 0.25 16 1 0.05 0.15 -0.32 0.03 0.02 -0.22 0.11 -0.31 -0.16 34 35 36 A A A Frequencies -- 3299.7188 3304.0133 3306.0789 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7927 6.8399 6.8075 IR Inten -- 0.0036 0.0015 42.1184 Raman Activ -- 48.5856 148.4326 0.0020 Depolar (P) -- 0.7499 0.2705 0.5375 Depolar (U) -- 0.8571 0.4258 0.6991 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 2 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 3 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 4 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 5 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 6 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 7 1 -0.11 -0.33 0.17 0.10 0.29 -0.15 0.11 0.31 -0.16 8 1 0.00 0.00 0.00 -0.14 0.00 0.36 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.14 0.00 -0.36 0.00 0.00 0.00 10 1 -0.05 0.01 0.32 0.04 -0.01 -0.23 -0.06 0.02 0.33 11 1 0.11 0.32 -0.17 -0.10 -0.30 0.15 0.11 0.31 -0.16 12 1 0.05 -0.01 -0.33 -0.04 0.01 0.22 -0.06 0.02 0.33 13 1 0.11 -0.32 -0.17 0.10 -0.29 -0.15 -0.11 0.31 0.16 14 1 -0.05 -0.01 0.32 -0.04 -0.01 0.23 0.05 0.02 -0.33 15 1 0.05 0.01 -0.32 0.04 0.01 -0.23 0.06 0.02 -0.34 16 1 -0.11 0.32 0.17 -0.10 0.30 0.15 -0.11 0.31 0.16 37 38 39 A A A Frequencies -- 3316.8316 3319.4269 3372.4845 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0503 7.0345 7.4692 IR Inten -- 26.5470 0.0220 6.2770 Raman Activ -- 0.2794 320.2600 0.0066 Depolar (P) -- 0.1253 0.1410 0.7425 Depolar (U) -- 0.2227 0.2472 0.8522 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 0.02 -0.04 2 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 4 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.02 0.04 5 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 0.02 -0.04 7 1 -0.02 -0.08 0.04 0.04 0.12 -0.06 -0.10 -0.29 0.14 8 1 -0.24 0.00 0.59 0.20 0.00 -0.50 0.00 0.00 0.00 9 1 -0.22 0.00 0.56 -0.22 0.00 0.54 0.00 0.00 0.00 10 1 0.03 -0.01 -0.21 0.04 -0.02 -0.27 -0.06 0.03 0.36 11 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 12 1 0.04 -0.01 -0.22 -0.04 0.01 0.26 -0.06 0.03 0.36 13 1 -0.02 0.08 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 14 1 0.04 0.01 -0.22 -0.04 -0.01 0.26 0.06 0.03 -0.36 15 1 0.04 0.01 -0.21 0.04 0.02 -0.27 0.06 0.03 -0.35 16 1 -0.02 0.07 0.04 -0.04 0.12 0.06 0.10 -0.29 -0.14 40 41 42 A A A Frequencies -- 3378.1045 3378.4778 3382.9860 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4937 7.4890 7.4995 IR Inten -- 0.0034 0.0007 43.2654 Raman Activ -- 124.2645 93.9864 0.0113 Depolar (P) -- 0.6444 0.7468 0.6705 Depolar (U) -- 0.7837 0.8550 0.8027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.05 -0.01 -0.02 0.04 -0.01 -0.02 0.04 2 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 -0.01 0.02 0.03 0.01 -0.02 -0.05 -0.01 0.02 0.04 4 6 0.01 -0.02 -0.03 -0.01 0.02 0.05 -0.01 0.02 0.04 5 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 6 6 0.01 0.02 -0.05 0.01 0.02 -0.04 -0.01 -0.02 0.04 7 1 0.11 0.33 -0.16 0.08 0.23 -0.11 0.09 0.27 -0.13 8 1 0.06 0.00 -0.16 -0.01 0.00 0.02 0.06 0.00 -0.16 9 1 -0.06 0.00 0.15 0.01 0.00 -0.02 0.06 0.00 -0.16 10 1 -0.07 0.03 0.40 -0.05 0.02 0.32 0.06 -0.03 -0.36 11 1 -0.11 -0.32 0.15 -0.08 -0.24 0.11 0.09 0.27 -0.13 12 1 0.07 -0.03 -0.40 0.05 -0.02 -0.31 0.06 -0.03 -0.36 13 1 0.08 -0.24 -0.12 -0.11 0.32 0.15 0.09 -0.27 -0.13 14 1 0.05 0.02 -0.29 -0.06 -0.03 0.42 0.06 0.03 -0.36 15 1 -0.05 -0.02 0.28 0.06 0.03 -0.42 0.06 0.03 -0.37 16 1 -0.08 0.24 0.11 0.11 -0.32 -0.15 0.09 -0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.12833 447.40058 730.15159 X 0.99990 -0.00063 -0.01382 Y 0.00063 1.00000 -0.00001 Z 0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19359 0.11862 Rotational constants (GHZ): 4.59072 4.03384 2.47173 1 imaginary frequencies ignored. Zero-point vibrational energy 400711.7 (Joules/Mol) 95.77238 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.49 569.79 603.14 607.22 715.19 (Kelvin) 759.79 827.03 1260.64 1261.33 1302.46 1308.78 1466.33 1564.21 1578.54 1593.30 1633.52 1636.31 1676.07 1758.19 1794.67 1823.16 1968.04 2002.10 2031.38 2035.00 2266.41 2310.64 2413.90 2416.40 2418.20 2492.01 4746.85 4747.55 4753.73 4756.70 4772.17 4775.91 4852.25 4860.33 4860.87 4867.36 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813162D-57 -57.089823 -131.454175 Total V=0 0.129342D+14 13.111739 30.190895 Vib (Bot) 0.216876D-69 -69.663789 -160.406801 Vib (Bot) 1 0.948020D+00 -0.023182 -0.053379 Vib (Bot) 2 0.451365D+00 -0.345472 -0.795479 Vib (Bot) 3 0.419119D+00 -0.377663 -0.869602 Vib (Bot) 4 0.415398D+00 -0.381536 -0.878518 Vib (Bot) 5 0.331489D+00 -0.479530 -1.104160 Vib (Bot) 6 0.303390D+00 -0.517999 -1.192736 Vib (Bot) 7 0.266474D+00 -0.574345 -1.322478 Vib (V=0) 0.344964D+01 0.537773 1.238269 Vib (V=0) 1 0.157179D+01 0.196396 0.452218 Vib (V=0) 2 0.117360D+01 0.069518 0.160072 Vib (V=0) 3 0.115243D+01 0.061613 0.141870 Vib (V=0) 4 0.115004D+01 0.060714 0.139799 Vib (V=0) 5 0.109990D+01 0.041355 0.095223 Vib (V=0) 6 0.108485D+01 0.035368 0.081439 Vib (V=0) 7 0.106658D+01 0.027992 0.064454 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128283D+06 5.108168 11.761992 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062779 0.000059357 -0.000053150 2 6 0.000023108 -0.000018105 0.000034647 3 6 0.000032504 -0.000025560 -0.000001321 4 6 0.000007901 -0.000044033 0.000006359 5 6 0.000054687 -0.000014244 0.000010334 6 6 -0.000025852 0.000030214 -0.000022342 7 1 -0.000011284 -0.000012444 0.000015576 8 1 -0.000001527 0.000009430 0.000008024 9 1 0.000003591 -0.000002667 0.000005111 10 1 -0.000010649 0.000014502 -0.000011665 11 1 -0.000001342 0.000009483 0.000014806 12 1 0.000013939 -0.000024560 0.000007250 13 1 0.000006917 -0.000004100 0.000016662 14 1 -0.000021228 0.000008706 -0.000025346 15 1 -0.000018765 -0.000000611 -0.000017529 16 1 0.000010778 0.000014631 0.000012585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062779 RMS 0.000023493 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000078606 RMS 0.000014435 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 --- -0.27703 0.00750 0.00888 0.01579 0.01603 Eigenvalues --- 0.01703 0.02539 0.02691 0.02835 0.02950 Eigenvalues --- 0.03104 0.03642 0.03928 0.04884 0.05161 Eigenvalues --- 0.05728 0.07220 0.07925 0.08185 0.08290 Eigenvalues --- 0.08513 0.08843 0.09574 0.14240 0.14940 Eigenvalues --- 0.15545 0.16614 0.29218 0.38964 0.39051 Eigenvalues --- 0.39058 0.39123 0.39258 0.39441 0.39646 Eigenvalues --- 0.39759 0.39762 0.39918 0.46504 0.47696 Eigenvalues --- 0.53292 0.59835 Eigenvectors required to have negative eigenvalues: A16 A10 A25 A1 R13 1 0.25437 -0.25436 -0.25433 0.25432 -0.24272 R10 R1 R5 A20 A29 1 0.24267 0.24266 -0.24265 -0.15547 0.15536 Angle between quadratic step and forces= 63.72 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039746 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62523 0.00005 0.00000 0.00010 0.00010 2.62534 R2 5.94615 0.00002 0.00000 0.00018 0.00018 5.94634 R3 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R4 2.03006 -0.00002 0.00000 -0.00004 -0.00004 2.03002 R5 2.62527 0.00001 0.00000 0.00007 0.00007 2.62534 R6 2.03309 -0.00001 0.00000 -0.00003 -0.00003 2.03306 R7 5.94651 0.00000 0.00000 -0.00018 -0.00018 5.94634 R8 2.03331 0.00001 0.00000 0.00002 0.00002 2.03333 R9 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R10 2.62533 0.00001 0.00000 0.00001 0.00001 2.62534 R11 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R12 2.03332 0.00000 0.00000 0.00002 0.00002 2.03333 R13 2.62541 -0.00008 0.00000 -0.00007 -0.00007 2.62534 R14 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R15 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R16 2.03332 0.00001 0.00000 0.00001 0.00001 2.03333 A1 1.00783 0.00001 0.00000 -0.00005 -0.00005 1.00778 A2 2.07712 0.00000 0.00000 -0.00005 -0.00005 2.07707 A3 2.07497 -0.00002 0.00000 -0.00023 -0.00023 2.07474 A4 2.45423 0.00002 0.00000 0.00010 0.00010 2.45433 A5 1.69434 -0.00002 0.00000 0.00004 0.00004 1.69437 A6 1.98642 0.00001 0.00000 0.00009 0.00009 1.98651 A7 2.10317 0.00001 0.00000 -0.00003 -0.00003 2.10314 A8 2.06280 0.00000 0.00000 0.00003 0.00003 2.06283 A9 2.06278 0.00000 0.00000 0.00005 0.00005 2.06283 A10 1.00755 0.00000 0.00000 0.00023 0.00023 1.00778 A11 2.07694 0.00001 0.00000 0.00014 0.00014 2.07707 A12 2.07506 -0.00002 0.00000 -0.00031 -0.00031 2.07474 A13 2.45369 0.00002 0.00000 0.00064 0.00064 2.45433 A14 1.69507 -0.00003 0.00000 -0.00070 -0.00070 1.69437 A15 1.98645 0.00001 0.00000 0.00006 0.00006 1.98651 A16 1.00794 0.00001 0.00000 -0.00015 -0.00015 1.00778 A17 1.69378 0.00002 0.00000 0.00060 0.00060 1.69437 A18 2.45484 -0.00002 0.00000 -0.00051 -0.00051 2.45433 A19 2.07447 0.00002 0.00000 0.00027 0.00027 2.07474 A20 2.07734 -0.00002 0.00000 -0.00027 -0.00027 2.07707 A21 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 A22 2.10310 -0.00001 0.00000 0.00004 0.00004 2.10314 A23 2.06287 0.00001 0.00000 -0.00004 -0.00004 2.06283 A24 2.06288 0.00000 0.00000 -0.00006 -0.00006 2.06283 A25 1.00773 0.00000 0.00000 0.00005 0.00005 1.00778 A26 1.69446 0.00000 0.00000 -0.00009 -0.00009 1.69437 A27 2.45435 -0.00001 0.00000 -0.00002 -0.00002 2.45433 A28 2.07485 0.00000 0.00000 -0.00010 -0.00010 2.07474 A29 2.07711 -0.00001 0.00000 -0.00003 -0.00003 2.07707 A30 1.98639 0.00001 0.00000 0.00012 0.00012 1.98651 D1 0.76326 -0.00001 0.00000 -0.00010 -0.00010 0.76316 D2 -2.02372 -0.00001 0.00000 -0.00024 -0.00024 -2.02396 D3 3.10266 0.00001 0.00000 0.00002 0.00002 3.10268 D4 0.31568 0.00001 0.00000 -0.00012 -0.00012 0.31556 D5 -0.62474 -0.00001 0.00000 -0.00029 -0.00029 -0.62503 D6 2.87146 -0.00001 0.00000 -0.00043 -0.00043 2.87103 D7 3.14115 0.00001 0.00000 0.00045 0.00045 -3.14159 D8 1.05012 0.00002 0.00000 0.00052 0.00052 1.05064 D9 -1.43598 0.00001 0.00000 0.00046 0.00046 -1.43552 D10 1.43489 0.00000 0.00000 0.00063 0.00063 1.43552 D11 -0.65614 0.00001 0.00000 0.00070 0.00070 -0.65543 D12 3.14095 0.00000 0.00000 0.00064 0.00064 -3.14159 D13 -1.05080 0.00000 0.00000 0.00016 0.00016 -1.05064 D14 3.14136 0.00000 0.00000 0.00023 0.00023 -3.14159 D15 0.65526 -0.00001 0.00000 0.00017 0.00017 0.65543 D16 -0.76342 0.00001 0.00000 0.00026 0.00026 -0.76316 D17 -3.10219 -0.00001 0.00000 -0.00049 -0.00049 -3.10268 D18 0.62533 -0.00001 0.00000 -0.00030 -0.00030 0.62503 D19 2.02356 0.00001 0.00000 0.00040 0.00040 2.02396 D20 -0.31521 -0.00001 0.00000 -0.00035 -0.00035 -0.31556 D21 -2.87087 -0.00001 0.00000 -0.00016 -0.00016 -2.87103 D22 3.14138 -0.00002 0.00000 0.00021 0.00021 3.14159 D23 -1.05082 0.00000 0.00000 0.00018 0.00018 -1.05064 D24 1.43493 0.00000 0.00000 0.00059 0.00059 1.43552 D25 -1.43592 -0.00001 0.00000 0.00040 0.00040 -1.43552 D26 0.65506 0.00001 0.00000 0.00037 0.00037 0.65543 D27 3.14081 0.00001 0.00000 0.00078 0.00078 -3.14159 D28 1.05046 -0.00001 0.00000 0.00018 0.00018 1.05064 D29 3.14144 0.00000 0.00000 0.00015 0.00015 3.14159 D30 -0.65600 0.00001 0.00000 0.00056 0.00056 -0.65543 D31 0.76300 0.00000 0.00000 0.00016 0.00016 0.76316 D32 -2.02433 0.00001 0.00000 0.00037 0.00037 -2.02396 D33 -0.62469 -0.00001 0.00000 -0.00034 -0.00034 -0.62503 D34 2.87117 0.00000 0.00000 -0.00014 -0.00014 2.87103 D35 3.10306 -0.00001 0.00000 -0.00037 -0.00037 3.10268 D36 0.31573 0.00000 0.00000 -0.00017 -0.00017 0.31556 D37 -0.76322 0.00000 0.00000 0.00006 0.00006 -0.76316 D38 0.62498 0.00000 0.00000 0.00005 0.00005 0.62503 D39 -3.10275 0.00001 0.00000 0.00007 0.00007 -3.10268 D40 2.02410 0.00000 0.00000 -0.00014 -0.00014 2.02396 D41 -2.87089 0.00000 0.00000 -0.00015 -0.00015 -2.87103 D42 -0.31543 0.00000 0.00000 -0.00013 -0.00013 -0.31556 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001206 0.001800 YES RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-8.196738D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 -DE/DX = 0.0001 ! ! R2 R(1,6) 3.1466 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0743 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0759 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1468 -DE/DX = 0.0 ! ! R8 R(3,13) 1.076 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R11 R(4,15) 1.0742 -DE/DX = 0.0 ! ! R12 R(4,16) 1.076 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3893 -DE/DX = -0.0001 ! ! R14 R(5,9) 1.0758 -DE/DX = 0.0 ! ! R15 R(6,10) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,11) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7446 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0103 -DE/DX = 0.0 ! ! A3 A(2,1,12) 118.8873 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.6172 -DE/DX = 0.0 ! ! A5 A(6,1,12) 97.0784 -DE/DX = 0.0 ! ! A6 A(7,1,12) 113.8135 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5029 -DE/DX = 0.0 ! ! A8 A(1,2,8) 118.1898 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.1887 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7284 -DE/DX = 0.0 ! ! A11 A(2,3,13) 118.9997 -DE/DX = 0.0 ! ! A12 A(2,3,14) 118.8921 -DE/DX = 0.0 ! ! A13 A(4,3,13) 140.5862 -DE/DX = 0.0 ! ! A14 A(4,3,14) 97.1204 -DE/DX = 0.0 ! ! A15 A(13,3,14) 113.8153 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7505 -DE/DX = 0.0 ! ! A17 A(3,4,15) 97.0462 -DE/DX = 0.0 ! ! A18 A(3,4,16) 140.6519 -DE/DX = 0.0 ! ! A19 A(5,4,15) 118.8586 -DE/DX = 0.0 ! ! A20 A(5,4,16) 119.0231 -DE/DX = 0.0 ! ! A21 A(15,4,16) 113.8181 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.499 -DE/DX = 0.0 ! ! A23 A(4,5,9) 118.1939 -DE/DX = 0.0 ! ! A24 A(6,5,9) 118.1945 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7387 -DE/DX = 0.0 ! ! A26 A(1,6,10) 97.0855 -DE/DX = 0.0 ! ! A27 A(1,6,11) 140.6241 -DE/DX = 0.0 ! ! A28 A(5,6,10) 118.88 -DE/DX = 0.0 ! ! A29 A(5,6,11) 119.0096 -DE/DX = 0.0 ! ! A30 A(10,6,11) 113.8116 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.7317 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -115.9504 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.7694 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 18.0873 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -35.7952 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 164.5227 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -180.0255 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 60.1673 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -82.2755 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2133 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) -37.5939 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) -180.0367 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) -60.2062 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) -180.0134 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) 37.5438 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7409 -DE/DX = 0.0 ! ! D17 D(1,2,3,13) -177.7426 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 35.8287 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 115.9414 -DE/DX = 0.0 ! ! D20 D(8,2,3,13) -18.0603 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) -164.4889 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 179.9878 -DE/DX = 0.0 ! ! D23 D(2,3,4,15) -60.2075 -DE/DX = 0.0 ! ! D24 D(2,3,4,16) 82.2153 -DE/DX = 0.0 ! ! D25 D(13,3,4,5) -82.2724 -DE/DX = 0.0 ! ! D26 D(13,3,4,15) 37.5323 -DE/DX = 0.0 ! ! D27 D(13,3,4,16) -180.0449 -DE/DX = 0.0 ! ! D28 D(14,3,4,5) 60.1867 -DE/DX = 0.0 ! ! D29 D(14,3,4,15) 179.9914 -DE/DX = 0.0 ! ! D30 D(14,3,4,16) -37.5858 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.7164 -DE/DX = 0.0 ! ! D32 D(3,4,5,9) -115.9856 -DE/DX = 0.0 ! ! D33 D(15,4,5,6) -35.7919 -DE/DX = 0.0 ! ! D34 D(15,4,5,9) 164.5061 -DE/DX = 0.0 ! ! D35 D(16,4,5,6) 177.7921 -DE/DX = 0.0 ! ! D36 D(16,4,5,9) 18.0901 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.7295 -DE/DX = 0.0 ! ! D38 D(4,5,6,10) 35.8085 -DE/DX = 0.0 ! ! D39 D(4,5,6,11) -177.7748 -DE/DX = 0.0 ! ! D40 D(9,5,6,1) 115.9723 -DE/DX = 0.0 ! ! D41 D(9,5,6,10) -164.4896 -DE/DX = 0.0 ! ! D42 D(9,5,6,11) -18.0729 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RHF|3-21G|C6H10|SG2613|29-Oct-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||bo at_QTS2||0,1|C,-1.1222920051,-1.1656844555,-0.2439974978|C,-0.23285859 7,-2.1753157635,0.101641032|C,1.0771724228,-1.8720275054,0.4506375052| C,-0.361950622,-0.5276903421,-2.0037018048|C,0.9480579514,-0.223867024 6,-1.6549559518|C,1.837808402,-1.2332256668,-1.308959217|H,-2.12075164 74,-1.4304022132,-0.5452332989|H,-0.4547864146,-3.1789265616,-0.216160 2689|H,1.1698792191,0.7799889643,-1.3379101236|H,1.7742942776,-2.17754 6694,-1.8171237348|H,2.8362624875,-0.9681521116,-1.0080087081|H,-1.058 5769255,-0.2214551574,0.2643439236|H,1.7556339961,-2.6754458436,0.6785 585847|H,1.2722238627,-0.9702747395,1.0009163015|H,-0.5562474438,-1.43 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THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 29 13:10:41 2015.