Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1324. 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 28-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Bo at\KK_QST2_TS.chk Default route: MaxDisk=10GB ------------------------------------------ # opt=qst2 freq hf/3-21g geom=connectivity ------------------------------------------ 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=1/1,2,3; 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=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20,27=202/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.5973 1.14283 0.31739 C -0.4918 0.47541 0. C -1.81852 1.106 -0.34458 C -2.90148 0.75792 0.71296 C -4.2282 1.38851 0.36838 C -5.3173 0.72109 0.05099 H 1.51416 0.64453 0.56873 H 0.61854 2.21713 0.33541 H -0.47408 -0.60136 -0.0077 H -2.15858 0.74908 -1.31167 H -1.71109 2.18347 -0.40921 H -3.00891 -0.31955 0.77759 H -2.56142 1.11484 1.68005 H -4.24592 2.46528 0.37608 H -5.33854 -0.35321 0.03297 H -6.23416 1.21939 -0.20035 -------------- KK_QST2_opt_TS -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.81957 1.07757 0.71296 C -2.14629 1.70815 0.36838 C -3.23539 1.04073 0.05099 C 2.6792 1.46247 0.31739 C 1.59011 0.79505 0. C 0.26339 1.42564 -0.34458 H -0.47951 1.43448 1.68005 H -0.927 0.00009 0.77759 H -2.16401 2.78492 0.37608 H -4.15225 1.53903 -0.20035 H -3.25663 -0.03357 0.03297 H 2.70045 2.53677 0.33541 H 3.59607 0.96418 0.56873 H 1.60783 -0.28171 -0.0077 H 0.37082 2.50311 -0.40921 H -0.07667 1.06873 -1.31167 Iteration 1 RMS(Cart)= 0.13567031 RMS(Int)= 1.03426027 Iteration 2 RMS(Cart)= 0.12601402 RMS(Int)= 0.99010648 Iteration 3 RMS(Cart)= 0.10517258 RMS(Int)= 0.95562776 Iteration 4 RMS(Cart)= 0.08812803 RMS(Int)= 0.93065306 Iteration 5 RMS(Cart)= 0.07090543 RMS(Int)= 0.91122714 Iteration 6 RMS(Cart)= 0.06382024 RMS(Int)= 0.89623876 Iteration 7 RMS(Cart)= 0.06000024 RMS(Int)= 0.88466831 Iteration 8 RMS(Cart)= 0.05483239 RMS(Int)= 0.87505716 Iteration 9 RMS(Cart)= 0.05128032 RMS(Int)= 0.86746251 Iteration 10 RMS(Cart)= 0.04895723 RMS(Int)= 0.86186774 Iteration 11 RMS(Cart)= 0.04579675 RMS(Int)= 0.85819045 Iteration 12 RMS(Cart)= 0.04258346 RMS(Int)= 0.85627188 Iteration 13 RMS(Cart)= 0.03980677 RMS(Int)= 0.85586297 Iteration 14 RMS(Cart)= 0.03740965 RMS(Int)= 0.85497467 Iteration 15 RMS(Cart)= 0.04934188 RMS(Int)= 0.83910513 Iteration 16 RMS(Cart)= 0.03262813 RMS(Int)= 0.83193305 Iteration 17 RMS(Cart)= 0.03072680 RMS(Int)= 0.82850157 Iteration 18 RMS(Cart)= 0.01215617 RMS(Int)= 0.82716099 Iteration 19 RMS(Cart)= 0.00371906 RMS(Int)= 0.82658937 Iteration 20 RMS(Cart)= 0.00192780 RMS(Int)= 0.82633467 Iteration 21 RMS(Cart)= 0.00101050 RMS(Int)= 0.82621985 Iteration 22 RMS(Cart)= 0.00053518 RMS(Int)= 0.82616787 Iteration 23 RMS(Cart)= 0.00028551 RMS(Int)= 0.82614442 Iteration 24 RMS(Cart)= 0.00015311 RMS(Int)= 0.82613400 Iteration 25 RMS(Cart)= 0.00008238 RMS(Int)= 0.82612950 Iteration 26 RMS(Cart)= 0.00004438 RMS(Int)= 0.82612767 Iteration 27 RMS(Cart)= 0.00002390 RMS(Int)= 0.82612702 Iteration 28 RMS(Cart)= 0.00001284 RMS(Int)= 0.82612686 Iteration 29 RMS(Cart)= 0.00000687 RMS(Int)= 0.82612690 Iteration 30 RMS(Cart)= 0.00000366 RMS(Int)= 0.82612699 Iteration 31 RMS(Cart)= 0.00000194 RMS(Int)= 0.82612708 Iteration 32 RMS(Cart)= 0.00000103 RMS(Int)= 0.82612716 Iteration 33 RMS(Cart)= 0.00000055 RMS(Int)= 0.82612722 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.82612727 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.82612730 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.82612733 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.82612735 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.82612736 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.82612737 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.82612737 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.82612737 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.82612738 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.4872 2.6462 0.1820 0.1590 0.8734 2 11.2166 7.0923 -4.1408 -4.1244 0.9960 3 2.0284 2.0398 0.0115 0.0115 1.0000 4 2.0308 2.0403 0.0095 0.0095 5 2.8513 2.6457 -0.1820 -0.2055 1.1291 6 2.0351 2.0351 0.0000 0.0000 7 2.9351 7.0936 4.1408 4.1585 1.0043 8 2.0513 2.0398 -0.0115 -0.0115 1.0000 9 2.0499 2.0403 -0.0095 -0.0095 10 2.8513 2.6461 -0.1820 -0.2051 1.1269 11 2.0499 2.0403 -0.0095 -0.0095 12 2.0513 2.0398 -0.0115 -0.0115 1.0000 13 2.4872 2.6474 0.1820 0.1602 0.8800 14 2.0351 2.0351 0.0000 0.0000 15 2.0308 2.0403 0.0095 0.0095 16 2.0284 2.0398 0.0115 0.0115 1.0000 17 0.5128 0.9627 0.7153 0.4500 0.6291 18 2.1269 1.9328 -0.1038 -0.1941 1.8701 19 2.1262 2.2124 -0.1034 0.0861 -0.8333 20 2.5476 2.2880 -0.3284 -0.2595 0.7903 21 1.6624 1.7274 0.1235 0.0650 0.5261 22 2.0300 2.0857 -0.0749 0.0556 -0.7426 23 2.1782 2.2132 0.0000 0.0350 24 2.0888 2.0277 -0.0363 -0.0611 1.6801 25 2.0161 2.0253 0.0363 0.0092 0.2534 26 1.9433 1.0265 -0.7153 -0.9168 1.2817 27 1.9193 1.9442 0.1038 0.0249 0.2399 28 1.9195 2.2380 0.1034 0.3186 3.0815 29 1.8907 2.2561 0.3284 0.3654 1.1126 30 1.9095 1.7154 -0.1235 -0.1941 1.5712 31 1.8802 2.0569 0.0749 0.1766 2.3585 32 1.9433 0.9780 -0.7153 -0.9653 1.3495 33 1.9095 1.7456 -0.1235 -0.1639 1.3264 34 1.8907 2.2723 0.3284 0.3815 1.1617 35 1.9195 2.3111 0.1034 0.3916 3.7882 36 1.9193 1.9085 0.1038 -0.0108 -0.1045 37 1.8802 2.0307 0.0749 0.1504 2.0082 38 2.1782 2.0785 0.0000 -0.0997 39 2.0161 2.0939 0.0363 0.0778 2.1408 40 2.0888 2.0916 -0.0363 0.0028 -0.0769 41 0.5128 1.0421 0.7153 0.5293 0.7400 42 1.6624 1.7299 0.1235 0.0675 0.5465 43 2.5476 2.2358 -0.3284 -0.3118 0.9492 44 2.1262 2.3279 -0.1034 0.2016 -1.9503 45 2.1269 1.9394 -0.1038 -0.1875 1.8064 46 2.0300 1.9895 -0.0749 -0.0405 0.5413 47 0.4686 1.0930 0.7660 0.6244 0.8151 48 -2.6536 -1.8422 0.7656 0.8114 1.0597 49 3.1257 -2.9849 -2.6562 -6.1106 2.3005 50 0.0035 0.3631 0.4850 0.3596 0.7414 51 -0.0202 -0.1911 -0.0494 -0.1710 3.4625 52 3.1408 -3.1263 -0.0497 -6.2671 126.0126 53 -3.1416 -3.0642 3.1416 0.0774 0.0246 54 0.4122 0.8561 0.3020 0.4439 1.4697 55 -2.3567 -1.4211 0.6639 0.9355 1.4093 56 2.3567 1.6828 -0.6639 -0.6739 1.0151 57 -0.3727 -0.6801 -0.3618 -0.3074 0.8496 58 -3.1416 -2.9574 3.1416 0.1842 0.0586 59 -0.4122 -0.8140 -0.3020 -0.4018 1.3303 60 3.1416 3.1063 0.0000 -0.0353 61 0.3727 0.8291 0.3618 0.4563 1.2612 62 -2.0006 -1.1225 0.7660 0.8781 1.1463 63 2.1868 2.9985 -2.6562 0.8118 -0.3056 64 0.1189 0.1827 -0.0494 0.0638 -1.2924 65 1.1223 1.8129 0.7656 0.6906 0.9020 66 -0.9735 -0.3492 0.4850 0.6243 1.2872 67 -3.0414 3.1182 -0.0497 6.1595 -123.8487 68 3.1416 3.0582 -3.1416 -0.0834 0.0266 69 -1.0163 -0.8691 0.3020 0.1472 0.4872 70 1.0290 1.5335 0.6639 0.5046 0.7601 71 -1.0290 -1.5982 -0.6639 -0.5693 0.8575 72 1.0964 0.7577 -0.3618 -0.3387 0.9361 73 3.1416 -3.1228 0.0000 -6.2644 74 1.0163 0.7892 -0.3020 -0.2271 0.7519 75 3.1416 -3.1381 0.0000 -6.2797 76 -1.0964 -0.7355 0.3618 0.3609 0.9974 77 2.0006 1.0770 -0.7660 -0.9237 1.2058 78 -1.1223 -1.8546 -0.7656 -0.7323 0.9564 79 -0.1189 -0.1561 0.0494 -0.0372 -0.7529 80 3.0414 -3.0876 0.0497 -6.1290 -123.2349 81 -2.1868 -3.0067 2.6562 -0.8199 -0.3087 82 0.9735 0.3449 -0.4850 -0.6286 1.2960 83 -0.4686 -1.1140 -0.7660 -0.6454 0.8425 84 0.0202 0.1526 0.0494 0.1324 2.6819 85 -3.1257 3.0274 2.6562 6.1531 2.3165 86 2.6536 1.8179 -0.7656 -0.8357 1.0916 87 -3.1408 3.0844 0.0497 6.2252 125.1701 88 -0.0035 -0.3239 -0.4850 -0.3204 0.6607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4003 1.3162 1.5088 estimate D2E/DX2 ! ! R2 R(1,6) 3.7531 5.9356 1.5532 estimate D2E/DX2 ! ! R3 R(1,7) 1.0794 1.0734 1.0855 estimate D2E/DX2 ! ! R4 R(1,8) 1.0797 1.0747 1.0847 estimate D2E/DX2 ! ! R5 R(2,3) 1.4001 1.5088 1.3162 estimate D2E/DX2 ! ! R6 R(2,9) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R7 R(3,4) 3.7537 1.5532 5.9356 estimate D2E/DX2 ! ! R8 R(3,10) 1.0794 1.0855 1.0734 estimate D2E/DX2 ! ! R9 R(3,11) 1.0797 1.0847 1.0747 estimate D2E/DX2 ! ! R10 R(4,5) 1.4003 1.5088 1.3162 estimate D2E/DX2 ! ! R11 R(4,12) 1.0797 1.0847 1.0747 estimate D2E/DX2 ! ! R12 R(4,13) 1.0794 1.0855 1.0734 estimate D2E/DX2 ! ! R13 R(5,6) 1.4009 1.3162 1.5088 estimate D2E/DX2 ! ! R14 R(5,14) 1.0769 1.0769 1.0769 estimate D2E/DX2 ! ! R15 R(6,15) 1.0797 1.0747 1.0847 estimate D2E/DX2 ! ! R16 R(6,16) 1.0794 1.0734 1.0855 estimate D2E/DX2 ! ! A1 A(2,1,6) 55.1594 29.3786 111.3427 estimate D2E/DX2 ! ! A2 A(2,1,7) 110.7415 121.8623 109.9689 estimate D2E/DX2 ! ! A3 A(2,1,8) 126.7606 121.8246 109.9779 estimate D2E/DX2 ! ! A4 A(6,1,7) 131.0945 145.9652 108.3307 estimate D2E/DX2 ! ! A5 A(6,1,8) 98.972 95.2486 109.4043 estimate D2E/DX2 ! ! A6 A(7,1,8) 119.4995 116.3127 107.7302 estimate D2E/DX2 ! ! A7 A(1,2,3) 126.8051 124.8019 124.8019 estimate D2E/DX2 ! ! A8 A(1,2,9) 116.1785 119.6774 115.5122 estimate D2E/DX2 ! ! A9 A(3,2,9) 116.0399 115.5122 119.6774 estimate D2E/DX2 ! ! A10 A(2,3,4) 58.8145 111.3427 29.3786 estimate D2E/DX2 ! ! A11 A(2,3,10) 111.3957 109.9689 121.8623 estimate D2E/DX2 ! ! A12 A(2,3,11) 128.2306 109.9779 121.8246 estimate D2E/DX2 ! ! A13 A(4,3,10) 129.266 108.3307 145.9652 estimate D2E/DX2 ! ! A14 A(4,3,11) 98.2838 109.4043 95.2486 estimate D2E/DX2 ! ! A15 A(10,3,11) 117.851 107.7302 116.3127 estimate D2E/DX2 ! ! A16 A(3,4,5) 56.0357 111.3427 29.3786 estimate D2E/DX2 ! ! A17 A(3,4,12) 100.0162 109.4043 95.2486 estimate D2E/DX2 ! ! A18 A(3,4,13) 130.1907 108.3307 145.9652 estimate D2E/DX2 ! ! A19 A(5,4,12) 132.4168 109.9779 121.8246 estimate D2E/DX2 ! ! A20 A(5,4,13) 109.3475 109.9689 121.8623 estimate D2E/DX2 ! ! A21 A(12,4,13) 116.3479 107.7302 116.3127 estimate D2E/DX2 ! ! A22 A(4,5,6) 119.0867 124.8019 124.8019 estimate D2E/DX2 ! ! A23 A(4,5,14) 119.9707 115.5122 119.6774 estimate D2E/DX2 ! ! A24 A(6,5,14) 119.8376 119.6774 115.5122 estimate D2E/DX2 ! ! A25 A(1,6,5) 59.7052 29.3786 111.3427 estimate D2E/DX2 ! ! A26 A(1,6,15) 99.1164 95.2486 109.4043 estimate D2E/DX2 ! ! A27 A(1,6,16) 128.103 145.9652 108.3307 estimate D2E/DX2 ! ! A28 A(5,6,15) 133.377 121.8246 109.9779 estimate D2E/DX2 ! ! A29 A(5,6,16) 111.1203 121.8623 109.9689 estimate D2E/DX2 ! ! A30 A(15,6,16) 113.9899 116.3127 107.7302 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 62.6231 26.848 114.6261 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -105.552 -152.0407 -64.3041 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -171.0234 179.0888 -125.2923 estimate D2E/DX2 ! ! D4 D(7,1,2,9) 20.8015 0.2001 55.7775 estimate D2E/DX2 ! ! D5 D(8,1,2,3) -10.9493 -1.1545 -6.8122 estimate D2E/DX2 ! ! D6 D(8,1,2,9) -179.1244 179.9568 174.2576 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -175.5637 -180.0 180.0 estimate D2E/DX2 ! ! D8 D(2,1,6,15) 49.0512 23.6161 58.2281 estimate D2E/DX2 ! ! D9 D(2,1,6,16) -81.4244 -135.0273 -58.955 estimate D2E/DX2 ! ! D10 D(7,1,6,5) 96.4154 135.0273 58.955 estimate D2E/DX2 ! ! D11 D(7,1,6,15) -38.9697 -21.3565 -62.8169 estimate D2E/DX2 ! ! D12 D(7,1,6,16) -169.4453 -180.0 180.0 estimate D2E/DX2 ! ! D13 D(8,1,6,5) -46.6377 -23.6161 -58.2281 estimate D2E/DX2 ! ! D14 D(8,1,6,15) 177.9773 180.0 180.0 estimate D2E/DX2 ! ! D15 D(8,1,6,16) 47.5017 21.3565 62.8169 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -64.3172 -114.6261 -26.848 estimate D2E/DX2 ! ! D17 D(1,2,3,10) 171.8039 125.2923 -179.0888 estimate D2E/DX2 ! ! D18 D(1,2,3,11) 10.4683 6.8122 1.1545 estimate D2E/DX2 ! ! D19 D(9,2,3,4) 103.8721 64.3041 152.0407 estimate D2E/DX2 ! ! D20 D(9,2,3,10) -20.0068 -55.7775 -0.2001 estimate D2E/DX2 ! ! D21 D(9,2,3,11) 178.6575 -174.2576 -179.9568 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 175.2205 180.0 -180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,12) -49.7969 -58.2281 -23.6161 estimate D2E/DX2 ! ! D24 D(2,3,4,13) 87.8655 58.955 135.0273 estimate D2E/DX2 ! ! D25 D(10,3,4,5) -91.5707 -58.955 -135.0273 estimate D2E/DX2 ! ! D26 D(10,3,4,12) 43.4119 62.8169 21.3565 estimate D2E/DX2 ! ! D27 D(10,3,4,13) -178.9258 180.0 180.0 estimate D2E/DX2 ! ! D28 D(11,3,4,5) 45.2153 58.2281 23.6161 estimate D2E/DX2 ! ! D29 D(11,3,4,12) -179.8021 180.0 180.0 estimate D2E/DX2 ! ! D30 D(11,3,4,13) -42.1398 -62.8169 -21.3565 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 61.7047 114.6261 26.848 estimate D2E/DX2 ! ! D32 D(3,4,5,14) -106.2616 -64.3041 -152.0407 estimate D2E/DX2 ! ! D33 D(12,4,5,6) -8.942 -6.8122 -1.1545 estimate D2E/DX2 ! ! D34 D(12,4,5,14) -176.9083 174.2576 179.9568 estimate D2E/DX2 ! ! D35 D(13,4,5,6) -172.2703 -125.2923 179.0888 estimate D2E/DX2 ! ! D36 D(13,4,5,14) 19.7634 55.7775 0.2001 estimate D2E/DX2 ! ! D37 D(4,5,6,1) -63.8267 -26.848 -114.6261 estimate D2E/DX2 ! ! D38 D(4,5,6,15) 8.7411 1.1545 6.8122 estimate D2E/DX2 ! ! D39 D(4,5,6,16) 173.4583 -179.0888 125.2923 estimate D2E/DX2 ! ! D40 D(14,5,6,1) 104.1559 152.0407 64.3041 estimate D2E/DX2 ! ! D41 D(14,5,6,15) 176.7237 -179.9568 -174.2576 estimate D2E/DX2 ! ! D42 D(14,5,6,16) -18.5592 -0.2001 -55.7775 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 -0.461352 1.112232 0.415552 2 6 0 -1.074988 0.535306 -0.703130 3 6 0 -1.946410 1.165127 -1.599862 4 6 0 -2.875840 0.692561 2.006168 5 6 0 -3.657846 1.396999 1.082578 6 6 0 -4.166833 0.721493 -0.034226 7 1 0 0.276951 0.444741 0.833327 8 1 0 -0.432009 2.161839 0.666994 9 1 0 -1.012175 -0.537102 -0.779240 10 1 0 -2.161145 0.534312 -2.449058 11 1 0 -2.174272 2.217260 -1.682643 12 1 0 -2.653815 -0.357783 2.121228 13 1 0 -2.682791 1.319721 2.863242 14 1 0 -3.702365 2.472193 1.124677 15 1 0 -4.195457 -0.318701 -0.322207 16 1 0 -4.839647 1.351175 -0.596360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400301 0.000000 3 C 2.504015 1.400065 0.000000 4 C 2.921632 3.257006 3.753746 0.000000 5 C 3.277741 3.256136 3.190338 1.400280 0.000000 6 C 3.753074 3.168849 2.752872 2.414686 1.400938 7 H 1.079432 2.048570 3.373826 3.372990 4.056050 8 H 1.079702 2.221772 2.902667 3.150313 3.341214 9 H 2.109796 1.076939 2.108032 3.569848 3.769176 10 H 3.380721 2.056211 1.079432 4.514961 3.931513 11 H 2.925338 2.235362 1.079702 4.052681 3.243495 12 H 3.142796 3.356680 4.082424 1.079702 2.272912 13 H 3.311952 3.989905 4.526085 1.079432 2.031617 14 H 3.585598 3.741058 3.494983 2.151106 1.076939 15 H 4.066374 3.257569 2.982006 2.861009 2.281682 16 H 4.500059 3.853531 3.067972 3.326178 2.053676 6 7 8 9 10 6 C 0.000000 7 H 4.536128 0.000000 8 H 4.063891 1.865132 0.000000 9 H 3.477208 2.286096 3.116483 0.000000 10 H 3.144716 4.089790 3.917720 2.292673 0.000000 11 H 2.987457 3.934517 2.925635 3.122998 1.849291 12 H 2.846057 3.300321 3.660561 3.337642 4.682528 13 H 3.309921 3.694078 3.255562 4.416608 5.395323 14 H 2.150288 4.475533 3.316778 4.462945 4.347680 15 H 1.079702 4.681937 4.614665 3.223331 3.064238 16 H 1.079432 5.389360 4.656233 4.271835 3.357697 11 12 13 14 15 11 H 0.000000 12 H 4.618467 0.000000 13 H 4.661463 1.834514 0.000000 14 H 3.206416 3.178259 2.321709 0.000000 15 H 3.516685 2.889388 3.888402 3.182091 0.000000 16 H 3.005718 3.883772 4.076992 2.347778 1.810698 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 1.435604 -1.256816 0.235893 2 6 0 1.577622 0.003244 -0.358180 3 6 0 1.349373 1.245695 0.245474 4 6 0 -1.442976 -1.211160 -0.261729 5 6 0 -1.584319 0.004134 0.419347 6 6 0 -1.354456 1.201888 -0.269983 7 1 0 1.825906 -2.029594 -0.408815 8 1 0 1.289574 -1.463593 1.285501 9 1 0 1.701107 0.012948 -1.427972 10 1 0 1.669326 2.057156 -0.390400 11 1 0 1.180198 1.459993 1.290085 12 1 0 -1.296910 -1.448755 -1.304788 13 1 0 -1.785162 -2.016924 0.369798 14 1 0 -1.673568 0.012191 1.492550 15 1 0 -1.187426 1.438553 -1.310102 16 1 0 -1.608141 2.056109 0.339216 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3494726 2.5798782 1.8357558 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 212.0962362425 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.26D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723488. 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) = -231.539107518 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0042 ********************************************************************** 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 -- -11.18317 -11.17972 -11.17492 -11.17393 -11.16982 Alpha occ. eigenvalues -- -11.16670 -1.06285 -1.04357 -0.91345 -0.89442 Alpha occ. eigenvalues -- -0.75457 -0.74213 -0.63896 -0.63076 -0.61242 Alpha occ. eigenvalues -- -0.59937 -0.52385 -0.50619 -0.50280 -0.49293 Alpha occ. eigenvalues -- -0.44126 -0.34498 -0.22565 Alpha virt. eigenvalues -- 0.05934 0.20177 0.25978 0.28069 0.28400 Alpha virt. eigenvalues -- 0.30947 0.32142 0.33179 0.34446 0.37203 Alpha virt. eigenvalues -- 0.38600 0.40255 0.42459 0.50932 0.52323 Alpha virt. eigenvalues -- 0.57077 0.58678 0.85663 0.87500 0.93067 Alpha virt. eigenvalues -- 0.93808 0.95456 1.00778 1.02028 1.02722 Alpha virt. eigenvalues -- 1.05070 1.07068 1.10252 1.12057 1.13728 Alpha virt. eigenvalues -- 1.18402 1.26066 1.29509 1.30599 1.32786 Alpha virt. eigenvalues -- 1.33501 1.34961 1.38641 1.39278 1.40832 Alpha virt. eigenvalues -- 1.41217 1.48196 1.57765 1.57996 1.63530 Alpha virt. eigenvalues -- 1.71662 1.79172 1.83568 2.01643 2.13611 Alpha virt. eigenvalues -- 2.18961 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.260728 0.447276 -0.082134 0.063603 -0.005298 -0.007003 2 C 0.447276 5.193088 0.422028 -0.004930 -0.013563 -0.007754 3 C -0.082134 0.422028 5.271080 -0.006950 -0.008178 0.086050 4 C 0.063603 -0.004930 -0.006950 5.262628 0.449609 -0.114131 5 C -0.005298 -0.013563 -0.008178 0.449609 5.194093 0.424152 6 C -0.007003 -0.007754 0.086050 -0.114131 0.424152 5.272210 7 H 0.389685 -0.064280 0.003222 -0.000058 0.000027 0.000009 8 H 0.391411 -0.037464 0.000221 -0.000451 0.000069 0.000032 9 H -0.043788 0.410315 -0.045270 0.000094 0.000073 0.000132 10 H 0.003133 -0.063340 0.388976 0.000010 0.000046 -0.000407 11 H 0.000172 -0.034912 0.390311 0.000047 0.000004 -0.001323 12 H -0.000389 0.000048 0.000031 0.389743 -0.028031 -0.000656 13 H 0.000023 0.000030 0.000001 0.383957 -0.066913 0.004664 14 H 0.000093 0.000044 0.000151 -0.036157 0.411679 -0.037098 15 H 0.000042 -0.000041 -0.001130 -0.000759 -0.026694 0.388804 16 H 0.000002 0.000054 -0.000294 0.004375 -0.063245 0.382794 7 8 9 10 11 12 1 C 0.389685 0.391411 -0.043788 0.003133 0.000172 -0.000389 2 C -0.064280 -0.037464 0.410315 -0.063340 -0.034912 0.000048 3 C 0.003222 0.000221 -0.045270 0.388976 0.390311 0.000031 4 C -0.000058 -0.000451 0.000094 0.000010 0.000047 0.389743 5 C 0.000027 0.000069 0.000073 0.000046 0.000004 -0.028031 6 C 0.000009 0.000032 0.000132 -0.000407 -0.001323 -0.000656 7 H 0.495343 -0.021119 -0.002929 -0.000103 -0.000007 0.000050 8 H -0.021119 0.452454 0.001675 -0.000010 0.000745 0.000005 9 H -0.002929 0.001675 0.464142 -0.002871 0.001630 0.000071 10 H -0.000103 -0.000010 -0.002871 0.495779 -0.022418 0.000000 11 H -0.000007 0.000745 0.001630 -0.022418 0.450255 0.000001 12 H 0.000050 0.000005 0.000071 0.000000 0.000001 0.435696 13 H -0.000005 0.000051 0.000000 0.000000 0.000000 -0.024341 14 H 0.000000 0.000073 0.000003 -0.000001 0.000103 0.001136 15 H -0.000001 0.000001 0.000104 0.000091 0.000018 0.000637 16 H 0.000000 0.000000 0.000000 -0.000007 0.000081 0.000014 13 14 15 16 1 C 0.000023 0.000093 0.000042 0.000002 2 C 0.000030 0.000044 -0.000041 0.000054 3 C 0.000001 0.000151 -0.001130 -0.000294 4 C 0.383957 -0.036157 -0.000759 0.004375 5 C -0.066913 0.411679 -0.026694 -0.063245 6 C 0.004664 -0.037098 0.388804 0.382794 7 H -0.000005 0.000000 -0.000001 0.000000 8 H 0.000051 0.000073 0.000001 0.000000 9 H 0.000000 0.000003 0.000104 0.000000 10 H 0.000000 -0.000001 0.000091 -0.000007 11 H 0.000000 0.000103 0.000018 0.000081 12 H -0.024341 0.001136 0.000637 0.000014 13 H 0.507403 -0.002990 0.000018 -0.000129 14 H -0.002990 0.430681 0.001126 -0.002700 15 H 0.000018 0.001126 0.436367 -0.026598 16 H -0.000129 -0.002700 -0.026598 0.506042 Mulliken charges: 1 1 C -0.417555 2 C -0.246599 3 C -0.418115 4 C -0.390630 5 C -0.267828 6 C -0.390473 7 H 0.200166 8 H 0.212306 9 H 0.216619 10 H 0.201124 11 H 0.215293 12 H 0.225983 13 H 0.198230 14 H 0.233856 15 H 0.228014 16 H 0.199612 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005083 2 C -0.029981 3 C -0.001699 4 C 0.033583 5 C -0.033973 6 C 0.037152 Electronic spatial extent (au): = 716.7661 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3233 Y= 0.1627 Z= -0.0780 Tot= 0.3702 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9549 YY= -37.0799 ZZ= -34.7902 XY= 0.0481 XZ= -1.4396 YZ= 0.0089 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6799 YY= 1.1951 ZZ= 3.4848 XY= 0.0481 XZ= -1.4396 YZ= 0.0089 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4183 YYY= 0.9949 ZZZ= 0.2066 XYY= -0.3006 XXY= -0.9115 XXZ= -0.5206 XZZ= -0.8341 YZZ= 0.0132 YYZ= -0.8024 XYZ= -0.0665 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -622.8787 YYYY= -335.3055 ZZZZ= -88.9851 XXXY= 0.2201 XXXZ= -13.3223 YYYX= 0.0288 YYYZ= 0.0507 ZZZX= -1.5964 ZZZY= 0.0460 XXYY= -140.4104 XXZZ= -103.1430 YYZZ= -65.7299 XXYZ= 0.0376 YYXZ= -2.0469 ZZXY= 0.0980 N-N= 2.120962362425D+02 E-N=-9.618908650813D+02 KE= 2.305770237452D+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 -0.013616106 -0.030833458 -0.019144507 2 6 -0.011505912 0.043302373 0.023730541 3 6 -0.010216723 -0.028888011 0.012941057 4 6 0.000853731 0.053923061 0.003032928 5 6 0.027145459 -0.081402713 -0.007765292 6 6 0.003261220 0.048712641 -0.025752805 7 1 -0.003236790 0.010444717 0.015500840 8 1 -0.002307918 -0.007543950 -0.006451993 9 1 0.008328948 0.002746164 -0.006051125 10 1 -0.011768263 0.009976532 -0.001351551 11 1 0.009069244 -0.006764139 0.005293107 12 1 -0.011026447 0.006930883 -0.012488250 13 1 0.015431090 -0.010939483 0.004595892 14 1 -0.008172292 -0.006247732 0.005166704 15 1 0.006801575 0.004750922 0.019147621 16 1 0.000959183 -0.008167806 -0.010403169 ------------------------------------------------------------------- Cartesian Forces: Max 0.081402713 RMS 0.020911025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035546438 RMS 0.010158993 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 --- 0.00479 0.01031 0.01076 0.01869 0.02109 Eigenvalues --- 0.02113 0.02259 0.02370 0.02613 0.02705 Eigenvalues --- 0.02893 0.03084 0.03507 0.03799 0.06494 Eigenvalues --- 0.06848 0.09936 0.10411 0.10612 0.10986 Eigenvalues --- 0.11600 0.11828 0.13048 0.13301 0.15567 Eigenvalues --- 0.15707 0.17167 0.21467 0.36030 0.36030 Eigenvalues --- 0.36030 0.36030 0.36063 0.36063 0.36063 Eigenvalues --- 0.36063 0.36367 0.36367 0.41502 0.43266 Eigenvalues --- 0.45516 0.455861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D24 D9 D30 1 0.24181 0.24126 0.22992 0.22948 0.22750 D25 D10 D15 D11 D26 1 0.22674 0.22665 0.22497 0.22420 0.22192 QST in optimization variable space. Eigenvectors 1 and 4 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03951 0.03951 -0.00020 0.01869 2 R2 -0.65258 -0.65258 -0.01778 0.01031 3 R3 0.00171 0.00171 0.00606 0.01076 4 R4 0.00142 0.00142 -0.00063 0.00479 5 R5 -0.03734 -0.03734 0.00587 0.02109 6 R6 0.00000 0.00000 -0.00014 0.02113 7 R7 0.65266 0.65266 0.00395 0.02259 8 R8 -0.00171 -0.00171 0.00226 0.02370 9 R9 -0.00142 -0.00142 -0.00153 0.02613 10 R10 -0.04201 -0.04201 0.00182 0.02705 11 R11 -0.00142 -0.00142 -0.00410 0.02893 12 R12 -0.00171 -0.00171 -0.00334 0.03084 13 R13 0.03961 0.03961 -0.00073 0.03507 14 R14 0.00000 0.00000 -0.00280 0.03799 15 R15 0.00142 0.00142 -0.01508 0.06494 16 R16 0.00171 0.00171 0.01000 0.06848 17 A1 0.08449 0.08449 -0.00206 0.09936 18 A2 -0.00177 -0.00177 0.00371 0.10411 19 A3 -0.00678 -0.00678 0.00523 0.10612 20 A4 -0.01657 -0.01657 -0.00322 0.10986 21 A5 -0.00064 -0.00064 -0.01247 0.11600 22 A6 -0.01132 -0.01132 0.00102 0.11828 23 A7 -0.00155 -0.00155 -0.01436 0.13048 24 A8 0.00230 0.00230 -0.00582 0.13301 25 A9 -0.00074 -0.00074 0.00105 0.15567 26 A10 -0.08404 -0.08404 0.00040 0.15707 27 A11 -0.00218 -0.00218 0.00505 0.17167 28 A12 0.00730 0.00730 0.02910 0.21467 29 A13 0.01959 0.01959 0.00012 0.36030 30 A14 0.00187 0.00187 -0.00469 0.36030 31 A15 0.01303 0.01303 -0.00662 0.36030 32 A16 -0.08368 -0.08368 -0.00499 0.36030 33 A17 0.00492 0.00492 0.00006 0.36063 34 A18 0.01960 0.01960 -0.00137 0.36063 35 A19 0.00324 0.00324 -0.00060 0.36063 36 A20 0.00252 0.00252 -0.00101 0.36063 37 A21 0.00983 0.00983 -0.00297 0.36367 38 A22 0.00158 0.00158 0.00038 0.36367 39 A23 -0.00277 -0.00277 -0.00523 0.41502 40 A24 0.00116 0.00116 -0.00032 0.43266 41 A25 0.08394 0.08394 -0.00441 0.45516 42 A26 -0.00613 -0.00613 0.00404 0.45586 43 A27 -0.02354 -0.02354 0.000001000.00000 44 A28 -0.00427 -0.00427 0.000001000.00000 45 A29 0.00229 0.00229 0.000001000.00000 46 A30 -0.01201 -0.01201 0.000001000.00000 47 D1 0.07431 0.07431 0.000001000.00000 48 D2 0.07424 0.07424 0.000001000.00000 49 D3 0.05159 0.05159 0.000001000.00000 50 D4 0.05151 0.05151 0.000001000.00000 51 D5 -0.01424 -0.01424 0.000001000.00000 52 D6 -0.01431 -0.01431 0.000001000.00000 53 D7 0.00602 0.00602 0.000001000.00000 54 D8 0.03762 0.03762 0.000001000.00000 55 D9 0.08407 0.08407 0.000001000.00000 56 D10 -0.07912 -0.07912 0.000001000.00000 57 D11 -0.04751 -0.04751 0.000001000.00000 58 D12 -0.00107 -0.00107 0.000001000.00000 59 D13 -0.03245 -0.03245 0.000001000.00000 60 D14 -0.00085 -0.00085 0.000001000.00000 61 D15 0.04559 0.04559 0.000001000.00000 62 D16 0.07142 0.07142 0.000001000.00000 63 D17 0.05298 0.05298 0.000001000.00000 64 D18 -0.01432 -0.01432 0.000001000.00000 65 D19 0.07180 0.07180 0.000001000.00000 66 D20 0.05336 0.05336 0.000001000.00000 67 D21 -0.01393 -0.01393 0.000001000.00000 68 D22 -0.00197 -0.00197 0.000001000.00000 69 D23 0.03378 0.03378 0.000001000.00000 70 D24 0.08161 0.08161 0.000001000.00000 71 D25 -0.08198 -0.08198 0.000001000.00000 72 D26 -0.04623 -0.04623 0.000001000.00000 73 D27 0.00161 0.00161 0.000001000.00000 74 D28 -0.03629 -0.03629 0.000001000.00000 75 D29 -0.00053 -0.00053 0.000001000.00000 76 D30 0.04730 0.04730 0.000001000.00000 77 D31 -0.08047 -0.08047 0.000001000.00000 78 D32 -0.08049 -0.08049 0.000001000.00000 79 D33 0.01532 0.01532 0.000001000.00000 80 D34 0.01529 0.01529 0.000001000.00000 81 D35 -0.05361 -0.05361 0.000001000.00000 82 D36 -0.05364 -0.05364 0.000001000.00000 83 D37 -0.07695 -0.07695 0.000001000.00000 84 D38 0.01535 0.01535 0.000001000.00000 85 D39 -0.05563 -0.05563 0.000001000.00000 86 D40 -0.07741 -0.07741 0.000001000.00000 87 D41 0.01489 0.01489 0.000001000.00000 88 D42 -0.05609 -0.05609 0.000001000.00000 RFO step: Lambda0=1.869660221D-02 Lambda=-2.33600083D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.003 Iteration 1 RMS(Cart)= 0.04225190 RMS(Int)= 0.00113043 Iteration 2 RMS(Cart)= 0.00147610 RMS(Int)= 0.00013046 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00013046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64619 -0.01224 0.00000 0.01250 0.01265 2.65883 R2 7.09228 -0.02818 0.00000 -0.20886 -0.20896 6.88333 R3 2.03983 -0.00267 0.00000 0.00053 0.00053 2.04036 R4 2.04034 -0.00890 0.00000 0.00041 0.00041 2.04075 R5 2.64574 0.00016 0.00000 -0.01189 -0.01174 2.63400 R6 2.03512 -0.00182 0.00000 -0.00001 -0.00001 2.03511 R7 7.09355 -0.02830 0.00000 0.20623 0.20610 7.29965 R8 2.03983 -0.00243 0.00000 -0.00055 -0.00055 2.03928 R9 2.04034 -0.00891 0.00000 -0.00049 -0.00049 2.03985 R10 2.64615 -0.00970 0.00000 -0.01342 -0.01327 2.63288 R11 2.04034 -0.01034 0.00000 -0.00050 -0.00050 2.03984 R12 2.03983 0.00005 0.00000 -0.00054 -0.00054 2.03929 R13 2.64739 0.00161 0.00000 0.01258 0.01272 2.66011 R14 2.03512 -0.00570 0.00000 -0.00003 -0.00003 2.03509 R15 2.04034 -0.00986 0.00000 0.00041 0.00041 2.04075 R16 2.03983 0.00006 0.00000 0.00054 0.00054 2.04037 A1 0.96271 -0.01375 0.00000 0.02669 0.02705 0.98977 A2 1.93280 0.01513 0.00000 -0.00034 -0.00033 1.93247 A3 2.21239 -0.00810 0.00000 -0.00226 -0.00251 2.20988 A4 2.28803 0.00622 0.00000 -0.00524 -0.00553 2.28250 A5 1.72739 -0.00104 0.00000 -0.00025 -0.00018 1.72720 A6 2.08566 -0.00442 0.00000 -0.00364 -0.00366 2.08200 A7 2.21317 0.02192 0.00000 -0.00043 -0.00025 2.21291 A8 2.02770 -0.01047 0.00000 0.00070 0.00062 2.02831 A9 2.02528 -0.01097 0.00000 -0.00027 -0.00035 2.02493 A10 1.02651 -0.00562 0.00000 -0.02681 -0.02649 1.00001 A11 1.94422 0.01070 0.00000 -0.00050 -0.00047 1.94375 A12 2.23805 -0.00872 0.00000 0.00217 0.00194 2.23999 A13 2.25612 0.00406 0.00000 0.00625 0.00598 2.26210 A14 1.71538 -0.00246 0.00000 0.00056 0.00061 1.71598 A15 2.05689 -0.00138 0.00000 0.00412 0.00409 2.06098 A16 0.97801 -0.01604 0.00000 -0.02680 -0.02648 0.95153 A17 1.74561 -0.00353 0.00000 0.00150 0.00153 1.74714 A18 2.27226 0.00717 0.00000 0.00627 0.00600 2.27825 A19 2.31111 -0.01927 0.00000 0.00079 0.00054 2.31165 A20 1.90847 0.02222 0.00000 0.00109 0.00114 1.90961 A21 2.03065 -0.00128 0.00000 0.00312 0.00309 2.03375 A22 2.07845 0.03555 0.00000 0.00075 0.00093 2.07938 A23 2.09388 -0.01704 0.00000 -0.00100 -0.00109 2.09280 A24 2.09156 -0.01765 0.00000 0.00024 0.00016 2.09172 A25 1.04205 -0.00802 0.00000 0.02659 0.02690 1.06895 A26 1.72991 -0.00465 0.00000 -0.00201 -0.00197 1.72794 A27 2.23582 0.00431 0.00000 -0.00745 -0.00776 2.22806 A28 2.32787 -0.01896 0.00000 -0.00163 -0.00186 2.32600 A29 1.93942 0.01664 0.00000 0.00097 0.00103 1.94044 A30 1.98950 0.00256 0.00000 -0.00379 -0.00383 1.98567 D1 1.09298 -0.00547 0.00000 0.02342 0.02347 1.11644 D2 -1.84223 -0.00663 0.00000 0.02344 0.02341 -1.81882 D3 -2.98492 -0.00616 0.00000 0.01611 0.01629 -2.96863 D4 0.36306 -0.00732 0.00000 0.01613 0.01623 0.37929 D5 -0.19110 0.00204 0.00000 -0.00459 -0.00459 -0.19569 D6 -3.12631 0.00088 0.00000 -0.00457 -0.00464 -3.13095 D7 -3.06417 -0.00825 0.00000 0.00176 0.00178 -3.06239 D8 0.85611 0.00874 0.00000 0.01207 0.01196 0.86806 D9 -1.42112 0.00641 0.00000 0.02683 0.02678 -1.39434 D10 1.68277 -0.01428 0.00000 -0.02546 -0.02543 1.65734 D11 -0.68015 0.00270 0.00000 -0.01515 -0.01524 -0.69539 D12 -2.95738 0.00038 0.00000 -0.00039 -0.00042 -2.95780 D13 -0.81398 -0.01280 0.00000 -0.01051 -0.01037 -0.82435 D14 3.10629 0.00419 0.00000 -0.00020 -0.00018 3.10611 D15 0.82906 0.00186 0.00000 0.01456 0.01464 0.84370 D16 -1.12255 0.00189 0.00000 0.02285 0.02282 -1.09973 D17 2.99854 0.00249 0.00000 0.01705 0.01689 3.01544 D18 0.18271 -0.00004 0.00000 -0.00443 -0.00444 0.17827 D19 1.81291 0.00309 0.00000 0.02293 0.02297 1.83588 D20 -0.34918 0.00370 0.00000 0.01713 0.01704 -0.33214 D21 3.11816 0.00117 0.00000 -0.00435 -0.00428 3.11388 D22 3.05818 0.00582 0.00000 -0.00057 -0.00058 3.05759 D23 -0.86912 -0.00928 0.00000 0.01061 0.01075 -0.85837 D24 1.53354 -0.00812 0.00000 0.02577 0.02580 1.55934 D25 -1.59821 0.01420 0.00000 -0.02582 -0.02587 -1.62408 D26 0.75768 -0.00090 0.00000 -0.01464 -0.01454 0.74314 D27 -3.12284 0.00027 0.00000 0.00052 0.00052 -3.12233 D28 0.78916 0.01295 0.00000 -0.01136 -0.01149 0.77766 D29 -3.13814 -0.00215 0.00000 -0.00017 -0.00016 -3.13830 D30 -0.73548 -0.00099 0.00000 0.01498 0.01489 -0.72058 D31 1.07695 -0.00272 0.00000 -0.02579 -0.02574 1.05121 D32 -1.85461 -0.00521 0.00000 -0.02574 -0.02577 -1.88038 D33 -0.15607 0.00268 0.00000 0.00476 0.00475 -0.15132 D34 -3.08763 0.00019 0.00000 0.00480 0.00472 -3.08291 D35 -3.00668 -0.00600 0.00000 -0.01736 -0.01720 -3.02388 D36 0.34494 -0.00849 0.00000 -0.01732 -0.01723 0.32770 D37 -1.11399 -0.00116 0.00000 -0.02435 -0.02441 -1.13840 D38 0.15256 -0.00100 0.00000 0.00504 0.00502 0.15759 D39 3.02742 0.00193 0.00000 -0.01749 -0.01766 3.00976 D40 1.81786 0.00139 0.00000 -0.02455 -0.02453 1.79333 D41 3.08441 0.00155 0.00000 0.00485 0.00491 3.08932 D42 -0.32392 0.00448 0.00000 -0.01769 -0.01778 -0.34170 Item Value Threshold Converged? Maximum Force 0.035546 0.000450 NO RMS Force 0.010159 0.000300 NO Maximum Displacement 0.116807 0.001800 NO RMS Displacement 0.043627 0.001200 NO Predicted change in Energy= 8.484467D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.515560 1.109612 0.408788 2 6 0 -1.097797 0.535862 -0.736395 3 6 0 -1.934397 1.169137 -1.653936 4 6 0 -2.889949 0.691660 2.058239 5 6 0 -3.635667 1.395971 1.115359 6 6 0 -4.111255 0.721636 -0.025091 7 1 0 0.218769 0.444561 0.838030 8 1 0 -0.488811 2.159419 0.660614 9 1 0 -1.036288 -0.536445 -0.814891 10 1 0 -2.137298 0.535510 -2.503575 11 1 0 -2.160115 2.221265 -1.739214 12 1 0 -2.670497 -0.358577 2.176698 13 1 0 -2.709019 1.321506 2.915625 14 1 0 -3.678878 2.471135 1.159194 15 1 0 -4.135398 -0.318777 -0.313499 16 1 0 -4.777836 1.347896 -0.598905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406994 0.000000 3 C 2.504291 1.393851 0.000000 4 C 2.921146 3.323561 3.862811 0.000000 5 C 3.211902 3.257232 3.258031 1.393260 0.000000 6 C 3.642499 3.101837 2.755377 2.415109 1.407671 7 H 1.079713 2.054384 3.372096 3.348745 3.979795 8 H 1.079920 2.226754 2.903019 3.142155 3.269916 9 H 2.116141 1.076934 2.102286 3.633067 3.770526 10 H 3.382527 2.050242 1.079138 4.626123 4.010260 11 H 2.924765 2.230415 1.079442 4.158486 3.317673 12 H 3.150371 3.429215 4.189213 1.079438 2.266369 13 H 3.337722 4.068233 4.637255 1.079144 2.026124 14 H 3.524689 3.741726 3.556981 2.144114 1.076925 15 H 3.957932 3.183751 2.975746 2.863088 2.287297 16 H 4.386253 3.771072 3.038122 3.324933 2.060476 6 7 8 9 10 6 C 0.000000 7 H 4.423896 0.000000 8 H 3.957210 1.863567 0.000000 9 H 3.414963 2.295581 3.121623 0.000000 10 H 3.173961 4.089701 3.920037 2.283192 0.000000 11 H 2.999008 3.931661 2.925108 3.118064 1.851091 12 H 2.844384 3.284040 3.660406 3.413485 4.794648 13 H 3.312691 3.695588 3.273606 4.490741 5.505668 14 H 2.156439 4.404747 3.243806 4.463836 4.420293 15 H 1.079917 4.568094 4.515302 3.146944 3.085230 16 H 1.079719 5.277012 4.543203 4.194826 3.355619 11 12 13 14 15 11 H 0.000000 12 H 4.717038 0.000000 13 H 4.772671 1.835803 0.000000 14 H 3.281744 3.171658 2.312428 0.000000 15 H 3.519406 2.889395 3.892599 3.187608 0.000000 16 H 2.985890 3.880322 4.078311 2.358026 1.808862 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 1.251675 -1.366384 0.236531 2 6 0 1.572785 -0.132363 -0.358207 3 6 0 1.523135 1.123136 0.245180 4 6 0 -1.612504 -1.075796 -0.258577 5 6 0 -1.578553 0.141227 0.418826 6 6 0 -1.177339 1.299742 -0.272845 7 1 0 1.543541 -2.186056 -0.402791 8 1 0 1.081769 -1.550304 1.287022 9 1 0 1.696870 -0.137832 -1.427955 10 1 0 1.939872 1.884390 -0.396194 11 1 0 1.382187 1.359335 1.288990 12 1 0 -1.498012 -1.332993 -1.300656 13 1 0 -2.050837 -1.828667 0.378292 14 1 0 -1.666222 0.161073 1.491993 15 1 0 -0.981802 1.509885 -1.313915 16 1 0 -1.322567 2.183800 0.329770 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3753334 2.5691322 1.8347937 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 212.1127114046 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.26D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_QST2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998580 0.001661 -0.000025 0.053245 Ang= 6.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723455. 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) = -231.538115362 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0042 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 -0.011083709 -0.032337954 -0.022331788 2 6 -0.006289517 0.043286338 0.031300603 3 6 -0.013131849 -0.027446274 0.014058181 4 6 0.004619333 0.051399658 0.002678890 5 6 0.022290710 -0.080539536 -0.016217951 6 6 0.000280325 0.050475395 -0.022829829 7 1 -0.003736985 0.010186704 0.014946863 8 1 -0.002317809 -0.007608592 -0.006629448 9 1 0.008793981 0.002718182 -0.005358197 10 1 -0.012303428 0.010221991 -0.001937530 11 1 0.008855754 -0.006649206 0.005287311 12 1 -0.010661867 0.006819377 -0.012453678 13 1 0.015317639 -0.011218115 0.005373042 14 1 -0.008594142 -0.006207641 0.004441049 15 1 0.006695451 0.004850444 0.019326726 16 1 0.001266112 -0.007950772 -0.009654243 ------------------------------------------------------------------- Cartesian Forces: Max 0.080539536 RMS 0.020955460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035374311 RMS 0.010189488 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 --- 0.00479 0.01036 0.01076 0.02109 0.02113 Eigenvalues --- 0.02151 0.02277 0.02358 0.02511 0.02790 Eigenvalues --- 0.02900 0.03055 0.03511 0.03844 0.06480 Eigenvalues --- 0.06858 0.09863 0.10474 0.10594 0.10998 Eigenvalues --- 0.11604 0.11828 0.13046 0.13330 0.15568 Eigenvalues --- 0.15708 0.17171 0.21445 0.36030 0.36030 Eigenvalues --- 0.36030 0.36030 0.36063 0.36063 0.36063 Eigenvalues --- 0.36063 0.36367 0.36367 0.41480 0.43284 Eigenvalues --- 0.45516 0.455861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D24 D30 D25 1 0.24747 0.23559 0.23551 0.23276 0.23181 D26 D9 D10 D15 D22 1 0.22657 0.22422 0.22105 0.22009 0.21985 QST in optimization variable space. Eigenvectors 1 and 6 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03898 -0.03898 0.00733 0.02151 2 R2 -0.65306 0.65306 -0.01741 0.01036 3 R3 0.00171 -0.00171 -0.00620 0.01076 4 R4 0.00142 -0.00142 0.00586 0.02109 5 R5 -0.03773 0.03773 -0.00015 0.02113 6 R6 0.00000 0.00000 -0.00062 0.00479 7 R7 0.65168 -0.65168 0.00257 0.02277 8 R8 -0.00171 0.00171 0.00383 0.02358 9 R9 -0.00142 0.00142 -0.00164 0.02511 10 R10 -0.04234 0.04234 0.00306 0.02790 11 R11 -0.00142 0.00142 -0.00388 0.02900 12 R12 -0.00171 0.00171 -0.00204 0.03055 13 R13 0.03907 -0.03907 -0.00106 0.03511 14 R14 0.00000 0.00000 -0.00274 0.03844 15 R15 0.00142 -0.00142 -0.01468 0.06480 16 R16 0.00171 -0.00171 0.01027 0.06858 17 A1 0.08798 -0.08798 -0.00094 0.09863 18 A2 -0.00125 0.00125 0.00669 0.10474 19 A3 -0.00817 0.00817 -0.00219 0.10594 20 A4 -0.01711 0.01711 -0.00330 0.10998 21 A5 -0.00027 0.00027 -0.01241 0.11604 22 A6 -0.01272 0.01272 0.00106 0.11828 23 A7 -0.00581 0.00581 -0.01349 0.13046 24 A8 0.00465 -0.00465 -0.00749 0.13330 25 A9 0.00168 -0.00168 -0.00083 0.15568 26 A10 -0.08184 0.08184 0.00085 0.15708 27 A11 -0.00174 0.00174 0.00516 0.17171 28 A12 0.00578 -0.00578 0.02895 0.21445 29 A13 0.01966 -0.01966 -0.00017 0.36030 30 A14 0.00229 -0.00229 -0.00307 0.36030 31 A15 0.01203 -0.01203 -0.00048 0.36030 32 A16 -0.08108 0.08108 -0.00897 0.36030 33 A17 0.00473 -0.00473 -0.00034 0.36063 34 A18 0.01962 -0.01962 -0.00132 0.36063 35 A19 0.00058 -0.00058 -0.00066 0.36063 36 A20 0.00379 -0.00379 0.00099 0.36063 37 A21 0.00920 -0.00920 -0.00009 0.36367 38 A22 -0.00074 0.00074 -0.00298 0.36367 39 A23 -0.00125 0.00125 -0.00557 0.41480 40 A24 0.00257 -0.00257 0.00444 0.43284 41 A25 0.08568 -0.08568 -0.00488 0.45516 42 A26 -0.00557 0.00557 0.00384 0.45586 43 A27 -0.02364 0.02364 0.000001000.00000 44 A28 -0.00704 0.00704 0.000001000.00000 45 A29 0.00292 -0.00292 0.000001000.00000 46 A30 -0.01204 0.01204 0.000001000.00000 47 D1 0.07751 -0.07751 0.000001000.00000 48 D2 0.07407 -0.07407 0.000001000.00000 49 D3 0.05694 -0.05694 0.000001000.00000 50 D4 0.05350 -0.05350 0.000001000.00000 51 D5 -0.01216 0.01216 0.000001000.00000 52 D6 -0.01560 0.01560 0.000001000.00000 53 D7 0.00506 -0.00506 0.000001000.00000 54 D8 0.03752 -0.03752 0.000001000.00000 55 D9 0.08210 -0.08210 0.000001000.00000 56 D10 -0.08074 0.08074 0.000001000.00000 57 D11 -0.04829 0.04829 0.000001000.00000 58 D12 -0.00371 0.00371 0.000001000.00000 59 D13 -0.03271 0.03271 0.000001000.00000 60 D14 -0.00025 0.00025 0.000001000.00000 61 D15 0.04433 -0.04433 0.000001000.00000 62 D16 0.06883 -0.06883 0.000001000.00000 63 D17 0.04756 -0.04756 0.000001000.00000 64 D18 -0.01628 0.01628 0.000001000.00000 65 D19 0.07257 -0.07257 0.000001000.00000 66 D20 0.05130 -0.05130 0.000001000.00000 67 D21 -0.01254 0.01254 0.000001000.00000 68 D22 -0.00094 0.00094 0.000001000.00000 69 D23 0.03429 -0.03429 0.000001000.00000 70 D24 0.08222 -0.08222 0.000001000.00000 71 D25 -0.08170 0.08170 0.000001000.00000 72 D26 -0.04648 0.04648 0.000001000.00000 73 D27 0.00146 -0.00146 0.000001000.00000 74 D28 -0.03578 0.03578 0.000001000.00000 75 D29 -0.00056 0.00056 0.000001000.00000 76 D30 0.04738 -0.04738 0.000001000.00000 77 D31 -0.07728 0.07728 0.000001000.00000 78 D32 -0.08073 0.08073 0.000001000.00000 79 D33 0.01685 -0.01685 0.000001000.00000 80 D34 0.01339 -0.01339 0.000001000.00000 81 D35 -0.04826 0.04826 0.000001000.00000 82 D36 -0.05172 0.05172 0.000001000.00000 83 D37 -0.08027 0.08027 0.000001000.00000 84 D38 0.01370 -0.01370 0.000001000.00000 85 D39 -0.06153 0.06153 0.000001000.00000 86 D40 -0.07729 0.07729 0.000001000.00000 87 D41 0.01668 -0.01668 0.000001000.00000 88 D42 -0.05855 0.05855 0.000001000.00000 RFO step: Lambda0=2.377074318D-02 Lambda=-2.30703460D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.096 Iteration 1 RMS(Cart)= 0.03953072 RMS(Int)= 0.00419295 Iteration 2 RMS(Cart)= 0.00626186 RMS(Int)= 0.00013370 Iteration 3 RMS(Cart)= 0.00000569 RMS(Int)= 0.00013364 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65883 -0.01782 0.00000 0.00976 0.00985 2.66868 R2 6.88333 -0.02438 0.00000 -0.24072 -0.24081 6.64252 R3 2.04036 -0.00287 0.00000 0.00017 0.00017 2.04054 R4 2.04075 -0.00900 0.00000 -0.00069 -0.00069 2.04007 R5 2.63400 0.00465 0.00000 -0.01186 -0.01169 2.62230 R6 2.03511 -0.00181 0.00000 -0.00023 -0.00023 2.03489 R7 7.29965 -0.03137 0.00000 0.16711 0.16701 7.46667 R8 2.03928 -0.00216 0.00000 -0.00081 -0.00081 2.03847 R9 2.03985 -0.00875 0.00000 -0.00154 -0.00154 2.03831 R10 2.63288 -0.00359 0.00000 -0.01411 -0.01394 2.61894 R11 2.03984 -0.01017 0.00000 -0.00172 -0.00172 2.03812 R12 2.03929 0.00029 0.00000 -0.00050 -0.00050 2.03879 R13 2.66011 -0.00349 0.00000 0.01126 0.01133 2.67144 R14 2.03509 -0.00567 0.00000 -0.00071 -0.00071 2.03439 R15 2.04075 -0.00998 0.00000 -0.00081 -0.00081 2.03994 R16 2.04037 -0.00026 0.00000 0.00050 0.00050 2.04087 A1 0.98977 -0.01369 0.00000 0.02254 0.02277 1.01253 A2 1.93247 0.01484 0.00000 0.00568 0.00577 1.93824 A3 2.20988 -0.00784 0.00000 -0.00541 -0.00560 2.20428 A4 2.28250 0.00687 0.00000 -0.00454 -0.00490 2.27759 A5 1.72720 -0.00177 0.00000 -0.00131 -0.00117 1.72604 A6 2.08200 -0.00418 0.00000 -0.00512 -0.00515 2.07684 A7 2.21291 0.02160 0.00000 -0.00010 0.00002 2.21294 A8 2.02831 -0.01059 0.00000 0.00042 0.00035 2.02867 A9 2.02493 -0.01055 0.00000 -0.00033 -0.00038 2.02455 A10 1.00001 -0.00542 0.00000 -0.02793 -0.02754 0.97247 A11 1.94375 0.01088 0.00000 0.00490 0.00488 1.94863 A12 2.23999 -0.00883 0.00000 -0.00233 -0.00255 2.23743 A13 2.26210 0.00336 0.00000 0.00669 0.00652 2.26861 A14 1.71598 -0.00194 0.00000 -0.00028 -0.00036 1.71562 A15 2.06098 -0.00154 0.00000 0.00303 0.00303 2.06401 A16 0.95153 -0.01600 0.00000 -0.03050 -0.03017 0.92136 A17 1.74714 -0.00301 0.00000 -0.00026 -0.00036 1.74679 A18 2.27825 0.00661 0.00000 0.00709 0.00694 2.28519 A19 2.31165 -0.01929 0.00000 -0.00654 -0.00680 2.30485 A20 1.90961 0.02221 0.00000 0.00912 0.00911 1.91872 A21 2.03375 -0.00146 0.00000 0.00269 0.00268 2.03642 A22 2.07938 0.03537 0.00000 0.00655 0.00677 2.08615 A23 2.09280 -0.01672 0.00000 -0.00372 -0.00380 2.08899 A24 2.09172 -0.01777 0.00000 -0.00281 -0.00293 2.08879 A25 1.06895 -0.00804 0.00000 0.02387 0.02410 1.09306 A26 1.72794 -0.00509 0.00000 -0.00329 -0.00306 1.72488 A27 2.22806 0.00509 0.00000 -0.00625 -0.00661 2.22146 A28 2.32600 -0.01890 0.00000 -0.00989 -0.01012 2.31589 A29 1.94044 0.01651 0.00000 0.00776 0.00786 1.94830 A30 1.98567 0.00270 0.00000 -0.00284 -0.00293 1.98274 D1 1.11644 -0.00696 0.00000 0.01837 0.01844 1.13489 D2 -1.81882 -0.00813 0.00000 0.01847 0.01847 -1.80034 D3 -2.96863 -0.00659 0.00000 0.00968 0.00987 -2.95876 D4 0.37929 -0.00775 0.00000 0.00979 0.00990 0.38919 D5 -0.19569 0.00176 0.00000 -0.00562 -0.00556 -0.20124 D6 -3.13095 0.00059 0.00000 -0.00552 -0.00552 -3.13647 D7 -3.06239 -0.00830 0.00000 -0.00254 -0.00251 -3.06490 D8 0.86806 0.00838 0.00000 0.01483 0.01480 0.88286 D9 -1.39434 0.00575 0.00000 0.02815 0.02812 -1.36623 D10 1.65734 -0.01380 0.00000 -0.03350 -0.03347 1.62387 D11 -0.69539 0.00288 0.00000 -0.01613 -0.01616 -0.71155 D12 -2.95780 0.00026 0.00000 -0.00281 -0.00284 -2.96064 D13 -0.82435 -0.01242 0.00000 -0.01544 -0.01537 -0.83972 D14 3.10611 0.00426 0.00000 0.00193 0.00194 3.10805 D15 0.84370 0.00164 0.00000 0.01525 0.01526 0.85896 D16 -1.09973 0.00034 0.00000 0.02519 0.02516 -1.07456 D17 3.01544 0.00209 0.00000 0.02076 0.02063 3.03607 D18 0.17827 -0.00020 0.00000 -0.00162 -0.00155 0.17672 D19 1.83588 0.00149 0.00000 0.02516 0.02521 1.86109 D20 -0.33214 0.00324 0.00000 0.02073 0.02068 -0.31146 D21 3.11388 0.00095 0.00000 -0.00164 -0.00150 3.11237 D22 3.05759 0.00552 0.00000 0.00107 0.00101 3.05860 D23 -0.85837 -0.00978 0.00000 0.00714 0.00735 -0.85102 D24 1.55934 -0.00873 0.00000 0.02038 0.02042 1.57977 D25 -1.62408 0.01470 0.00000 -0.01858 -0.01868 -1.64276 D26 0.74314 -0.00060 0.00000 -0.01251 -0.01234 0.73081 D27 -3.12233 0.00045 0.00000 0.00073 0.00074 -3.12159 D28 0.77766 0.01314 0.00000 -0.00625 -0.00649 0.77117 D29 -3.13830 -0.00216 0.00000 -0.00018 -0.00015 -3.13845 D30 -0.72058 -0.00111 0.00000 0.01306 0.01293 -0.70766 D31 1.05121 -0.00092 0.00000 -0.02927 -0.02921 1.02200 D32 -1.88038 -0.00355 0.00000 -0.02906 -0.02906 -1.90945 D33 -0.15132 0.00290 0.00000 0.00217 0.00206 -0.14925 D34 -3.08291 0.00027 0.00000 0.00238 0.00222 -3.08070 D35 -3.02388 -0.00525 0.00000 -0.02352 -0.02341 -3.04730 D36 0.32770 -0.00788 0.00000 -0.02332 -0.02326 0.30445 D37 -1.13840 0.00041 0.00000 -0.02155 -0.02153 -1.15993 D38 0.15759 -0.00109 0.00000 0.00847 0.00837 0.16596 D39 3.00976 0.00215 0.00000 -0.01390 -0.01407 2.99569 D40 1.79333 0.00317 0.00000 -0.02186 -0.02179 1.77154 D41 3.08932 0.00167 0.00000 0.00816 0.00811 3.09742 D42 -0.34170 0.00490 0.00000 -0.01422 -0.01433 -0.35603 Item Value Threshold Converged? Maximum Force 0.035374 0.000450 NO RMS Force 0.010189 0.000300 NO Maximum Displacement 0.139433 0.001800 NO RMS Displacement 0.044079 0.001200 NO Predicted change in Energy=-1.025081D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.578204 1.106224 0.406215 2 6 0 -1.128619 0.536023 -0.762648 3 6 0 -1.932199 1.171722 -1.698464 4 6 0 -2.895636 0.692438 2.103375 5 6 0 -3.605246 1.392894 1.140833 6 6 0 -4.045848 0.724173 -0.024129 7 1 0 0.149751 0.446275 0.854017 8 1 0 -0.555630 2.156391 0.655381 9 1 0 -1.067073 -0.535966 -0.843778 10 1 0 -2.130186 0.538262 -2.548846 11 1 0 -2.152460 2.224199 -1.783381 12 1 0 -2.681647 -0.358036 2.221425 13 1 0 -2.720220 1.321975 2.961802 14 1 0 -3.648869 2.467558 1.187285 15 1 0 -4.063856 -0.317247 -0.307708 16 1 0 -4.704051 1.344487 -0.614338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412206 0.000000 3 C 2.503451 1.387662 0.000000 4 C 2.902079 3.370594 3.951191 0.000000 5 C 3.128071 3.239004 3.302970 1.385884 0.000000 6 C 3.515070 3.015135 2.733351 2.418733 1.413667 7 H 1.079805 2.062980 3.372825 3.300890 3.883086 8 H 1.079557 2.228164 2.899156 3.116967 3.180999 9 H 2.120912 1.076815 2.096456 3.679448 3.755197 10 H 3.385796 2.047840 1.078712 4.717293 4.064472 11 H 2.919328 2.222630 1.078626 4.243286 3.369374 12 H 3.140624 3.480794 4.274034 1.078528 2.255321 13 H 3.341527 4.125826 4.728809 1.078881 2.025890 14 H 3.448518 3.726221 3.599124 2.134861 1.076552 15 H 3.832196 3.090414 2.948761 2.863132 2.287613 16 H 4.256866 3.668695 2.981332 3.328888 2.071313 6 7 8 9 10 6 C 0.000000 7 H 4.295512 0.000000 8 H 3.833355 1.860515 0.000000 9 H 3.336597 2.308239 3.123754 0.000000 10 H 3.174669 4.097078 3.919776 2.278472 0.000000 11 H 2.988304 3.926456 2.915823 3.111178 1.851706 12 H 2.841608 3.245541 3.646202 3.469003 4.884972 13 H 3.321211 3.666925 3.271281 4.546128 5.597284 14 H 2.159747 4.315804 3.154025 4.451072 4.470711 15 H 1.079489 4.437010 4.399327 3.052199 3.081181 16 H 1.079984 5.149975 4.413703 4.100775 3.319202 11 12 13 14 15 11 H 0.000000 12 H 4.794418 0.000000 13 H 4.863447 1.836323 0.000000 14 H 3.335164 3.160529 2.307305 0.000000 15 H 3.505709 2.882478 3.896421 3.187845 0.000000 16 H 2.941287 3.876887 4.089604 2.370768 1.806995 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 1.060378 -1.442033 0.237777 2 6 0 1.548370 -0.257923 -0.357264 3 6 0 1.666262 0.986985 0.244327 4 6 0 -1.753189 -0.928808 -0.254673 5 6 0 -1.552961 0.267901 0.415006 6 6 0 -0.990457 1.366431 -0.274397 7 1 0 1.246952 -2.298454 -0.392867 8 1 0 0.870715 -1.597721 1.289077 9 1 0 1.673621 -0.279197 -1.426558 10 1 0 2.164734 1.694500 -0.399543 11 1 0 1.553853 1.236947 1.287551 12 1 0 -1.669265 -1.196829 -1.295991 13 1 0 -2.272882 -1.625511 0.384473 14 1 0 -1.640732 0.299946 1.487495 15 1 0 -0.772784 1.542617 -1.316929 16 1 0 -1.024621 2.268378 0.318638 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4535317 2.5750476 1.8502954 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 212.7249771627 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.26D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_QST2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998722 0.001842 0.000238 0.050516 Ang= 5.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723457. 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) = -231.539094621 A.U. after 13 cycles NFock= 13 Conv=0.93D-09 -V/T= 2.0041 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 -0.007890570 -0.033201230 -0.024935173 2 6 -0.000418784 0.041515652 0.038596556 3 6 -0.016740203 -0.025299792 0.015090862 4 6 0.007958812 0.047542887 0.001577094 5 6 0.017377313 -0.076597346 -0.023433574 6 6 -0.002419290 0.050480419 -0.020195645 7 1 -0.004096767 0.009721977 0.013668189 8 1 -0.002221558 -0.007217942 -0.006525649 9 1 0.009010835 0.002510916 -0.004623591 10 1 -0.012180795 0.010236023 -0.002363357 11 1 0.008483432 -0.006100499 0.004971243 12 1 -0.009949419 0.006238666 -0.011940410 13 1 0.014347264 -0.011161355 0.005574877 14 1 -0.008816172 -0.005689910 0.003656358 15 1 0.006175855 0.004588726 0.018930480 16 1 0.001380048 -0.007567191 -0.008048261 ------------------------------------------------------------------- Cartesian Forces: Max 0.076597346 RMS 0.020595518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034017722 RMS 0.010031739 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 --- 0.00480 0.01063 0.01089 0.02108 0.02113 Eigenvalues --- 0.02192 0.02221 0.02419 0.02461 0.02817 Eigenvalues --- 0.02941 0.03021 0.03518 0.03907 0.06446 Eigenvalues --- 0.06871 0.09725 0.10423 0.10667 0.11060 Eigenvalues --- 0.11587 0.11841 0.13091 0.13409 0.15576 Eigenvalues --- 0.15708 0.17207 0.21397 0.36030 0.36030 Eigenvalues --- 0.36030 0.36033 0.36063 0.36063 0.36063 Eigenvalues --- 0.36065 0.36367 0.36368 0.41368 0.43311 Eigenvalues --- 0.45519 0.455961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D24 D30 D25 D26 1 0.25305 0.24070 0.23772 0.23680 0.23128 D12 D22 D28 D23 D9 1 0.22995 0.22445 0.22147 0.21893 0.21878 QST in optimization variable space. Eigenvectors 1 and 7 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03835 -0.03835 0.01480 0.02221 2 R2 -0.65205 0.65205 -0.00702 0.01063 3 R3 0.00172 -0.00172 -0.01603 0.01089 4 R4 0.00145 -0.00145 0.00562 0.02108 5 R5 -0.03784 0.03784 -0.00023 0.02113 6 R6 0.00001 -0.00001 0.00246 0.02192 7 R7 0.65123 -0.65123 -0.00064 0.00480 8 R8 -0.00170 0.00170 -0.00123 0.02419 9 R9 -0.00139 0.00139 0.00421 0.02461 10 R10 -0.04238 0.04238 0.00477 0.02817 11 R11 -0.00138 0.00138 -0.00169 0.02941 12 R12 -0.00171 0.00171 -0.00103 0.03021 13 R13 0.03818 -0.03818 0.00132 0.03518 14 R14 0.00002 -0.00002 -0.00241 0.03907 15 R15 0.00145 -0.00145 -0.01355 0.06446 16 R16 0.00171 -0.00171 0.01034 0.06871 17 A1 0.09142 -0.09142 0.00010 0.09725 18 A2 -0.00085 0.00085 0.00691 0.10423 19 A3 -0.00927 0.00927 0.00043 0.10667 20 A4 -0.01830 0.01830 -0.00387 0.11060 21 A5 0.00060 -0.00060 -0.01174 0.11587 22 A6 -0.01407 0.01407 -0.00132 0.11841 23 A7 -0.01003 0.01003 -0.01249 0.13091 24 A8 0.00687 -0.00687 -0.00824 0.13409 25 A9 0.00418 -0.00418 -0.00059 0.15576 26 A10 -0.07944 0.07944 0.00122 0.15708 27 A11 -0.00145 0.00145 0.00530 0.17207 28 A12 0.00438 -0.00438 0.02763 0.21397 29 A13 0.02028 -0.02028 -0.00050 0.36030 30 A14 0.00212 -0.00212 -0.00065 0.36030 31 A15 0.01116 -0.01116 -0.00001 0.36030 32 A16 -0.07825 0.07825 -0.00891 0.36033 33 A17 0.00392 -0.00392 -0.00062 0.36063 34 A18 0.02014 -0.02014 -0.00148 0.36063 35 A19 -0.00187 0.00187 -0.00054 0.36063 36 A20 0.00470 -0.00470 0.00002 0.36065 37 A21 0.00872 -0.00872 0.00015 0.36367 38 A22 -0.00296 0.00296 -0.00278 0.36368 39 A23 0.00034 -0.00034 -0.00603 0.41368 40 A24 0.00380 -0.00380 0.00898 0.43311 41 A25 0.08741 -0.08741 -0.00502 0.45519 42 A26 -0.00408 0.00408 0.00431 0.45596 43 A27 -0.02426 0.02426 0.000001000.00000 44 A28 -0.00960 0.00960 0.000001000.00000 45 A29 0.00334 -0.00334 0.000001000.00000 46 A30 -0.01226 0.01226 0.000001000.00000 47 D1 0.08133 -0.08133 0.000001000.00000 48 D2 0.07452 -0.07452 0.000001000.00000 49 D3 0.06270 -0.06270 0.000001000.00000 50 D4 0.05590 -0.05590 0.000001000.00000 51 D5 -0.00982 0.00982 0.000001000.00000 52 D6 -0.01663 0.01663 0.000001000.00000 53 D7 0.00429 -0.00429 0.000001000.00000 54 D8 0.03771 -0.03771 0.000001000.00000 55 D9 0.08028 -0.08028 0.000001000.00000 56 D10 -0.08228 0.08228 0.000001000.00000 57 D11 -0.04886 0.04886 0.000001000.00000 58 D12 -0.00630 0.00630 0.000001000.00000 59 D13 -0.03311 0.03311 0.000001000.00000 60 D14 0.00031 -0.00031 0.000001000.00000 61 D15 0.04288 -0.04288 0.000001000.00000 62 D16 0.06661 -0.06661 0.000001000.00000 63 D17 0.04232 -0.04232 0.000001000.00000 64 D18 -0.01802 0.01802 0.000001000.00000 65 D19 0.07369 -0.07369 0.000001000.00000 66 D20 0.04940 -0.04940 0.000001000.00000 67 D21 -0.01095 0.01095 0.000001000.00000 68 D22 -0.00014 0.00014 0.000001000.00000 69 D23 0.03524 -0.03524 0.000001000.00000 70 D24 0.08309 -0.08309 0.000001000.00000 71 D25 -0.08193 0.08193 0.000001000.00000 72 D26 -0.04656 0.04656 0.000001000.00000 73 D27 0.00130 -0.00130 0.000001000.00000 74 D28 -0.03588 0.03588 0.000001000.00000 75 D29 -0.00051 0.00051 0.000001000.00000 76 D30 0.04735 -0.04735 0.000001000.00000 77 D31 -0.07425 0.07425 0.000001000.00000 78 D32 -0.08108 0.08108 0.000001000.00000 79 D33 0.01813 -0.01813 0.000001000.00000 80 D34 0.01130 -0.01130 0.000001000.00000 81 D35 -0.04298 0.04298 0.000001000.00000 82 D36 -0.04981 0.04981 0.000001000.00000 83 D37 -0.08376 0.08376 0.000001000.00000 84 D38 0.01163 -0.01163 0.000001000.00000 85 D39 -0.06766 0.06766 0.000001000.00000 86 D40 -0.07735 0.07735 0.000001000.00000 87 D41 0.01804 -0.01804 0.000001000.00000 88 D42 -0.06125 0.06125 0.000001000.00000 RFO step: Lambda0=2.961075671D-02 Lambda=-2.16563763D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.152 Iteration 1 RMS(Cart)= 0.03772344 RMS(Int)= 0.00571164 Iteration 2 RMS(Cart)= 0.00863112 RMS(Int)= 0.00014310 Iteration 3 RMS(Cart)= 0.00001103 RMS(Int)= 0.00014289 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66868 -0.02312 0.00000 0.00689 0.00692 2.67560 R2 6.64252 -0.01958 0.00000 -0.25561 -0.25565 6.38687 R3 2.04054 -0.00304 0.00000 -0.00009 -0.00009 2.04044 R4 2.04007 -0.00857 0.00000 -0.00123 -0.00123 2.03883 R5 2.62230 0.00961 0.00000 -0.01073 -0.01056 2.61174 R6 2.03489 -0.00164 0.00000 -0.00030 -0.00030 2.03458 R7 7.46667 -0.03402 0.00000 0.14220 0.14210 7.60877 R8 2.03847 -0.00191 0.00000 -0.00092 -0.00092 2.03755 R9 2.03831 -0.00808 0.00000 -0.00201 -0.00201 2.03630 R10 2.61894 0.00208 0.00000 -0.01343 -0.01325 2.60569 R11 2.03812 -0.00936 0.00000 -0.00225 -0.00225 2.03588 R12 2.03879 0.00026 0.00000 -0.00051 -0.00051 2.03827 R13 2.67144 -0.00794 0.00000 0.00942 0.00943 2.68087 R14 2.03439 -0.00516 0.00000 -0.00097 -0.00097 2.03342 R15 2.03994 -0.00950 0.00000 -0.00141 -0.00141 2.03853 R16 2.04087 -0.00079 0.00000 0.00033 0.00033 2.04120 A1 1.01253 -0.01340 0.00000 0.02012 0.02027 1.03280 A2 1.93824 0.01414 0.00000 0.00911 0.00921 1.94745 A3 2.20428 -0.00740 0.00000 -0.00721 -0.00736 2.19692 A4 2.27759 0.00757 0.00000 -0.00393 -0.00433 2.27326 A5 1.72604 -0.00251 0.00000 -0.00188 -0.00169 1.72435 A6 2.07684 -0.00384 0.00000 -0.00605 -0.00609 2.07075 A7 2.21294 0.02019 0.00000 -0.00077 -0.00067 2.21227 A8 2.02867 -0.01009 0.00000 0.00055 0.00048 2.02915 A9 2.02455 -0.00966 0.00000 0.00025 0.00023 2.02478 A10 0.97247 -0.00477 0.00000 -0.02748 -0.02710 0.94537 A11 1.94863 0.01053 0.00000 0.00785 0.00781 1.95644 A12 2.23743 -0.00860 0.00000 -0.00506 -0.00526 2.23217 A13 2.26861 0.00266 0.00000 0.00708 0.00700 2.27561 A14 1.71562 -0.00147 0.00000 -0.00089 -0.00104 1.71458 A15 2.06401 -0.00160 0.00000 0.00223 0.00223 2.06624 A16 0.92136 -0.01553 0.00000 -0.03187 -0.03156 0.88980 A17 1.74679 -0.00253 0.00000 -0.00149 -0.00167 1.74511 A18 2.28519 0.00603 0.00000 0.00792 0.00786 2.29305 A19 2.30485 -0.01864 0.00000 -0.01075 -0.01101 2.29384 A20 1.91872 0.02136 0.00000 0.01320 0.01318 1.93191 A21 2.03642 -0.00152 0.00000 0.00244 0.00244 2.03886 A22 2.08615 0.03344 0.00000 0.00914 0.00937 2.09553 A23 2.08899 -0.01554 0.00000 -0.00462 -0.00471 2.08428 A24 2.08879 -0.01702 0.00000 -0.00434 -0.00448 2.08431 A25 1.09306 -0.00761 0.00000 0.02224 0.02240 1.11545 A26 1.72488 -0.00550 0.00000 -0.00358 -0.00323 1.72165 A27 2.22146 0.00591 0.00000 -0.00485 -0.00523 2.21622 A28 2.31589 -0.01813 0.00000 -0.01493 -0.01516 2.30073 A29 1.94830 0.01558 0.00000 0.01134 0.01143 1.95973 A30 1.98274 0.00281 0.00000 -0.00216 -0.00227 1.98046 D1 1.13489 -0.00844 0.00000 0.01519 0.01531 1.15019 D2 -1.80034 -0.00954 0.00000 0.01500 0.01505 -1.78529 D3 -2.95876 -0.00685 0.00000 0.00663 0.00683 -2.95193 D4 0.38919 -0.00795 0.00000 0.00644 0.00657 0.39577 D5 -0.20124 0.00137 0.00000 -0.00611 -0.00601 -0.20726 D6 -3.13647 0.00027 0.00000 -0.00631 -0.00627 3.14044 D7 -3.06490 -0.00804 0.00000 -0.00511 -0.00507 -3.06997 D8 0.88286 0.00774 0.00000 0.01645 0.01647 0.89933 D9 -1.36623 0.00479 0.00000 0.02757 0.02755 -1.33867 D10 1.62387 -0.01269 0.00000 -0.03756 -0.03754 1.58633 D11 -0.71155 0.00309 0.00000 -0.01600 -0.01600 -0.72755 D12 -2.96064 0.00014 0.00000 -0.00488 -0.00491 -2.96555 D13 -0.83972 -0.01156 0.00000 -0.01826 -0.01824 -0.85795 D14 3.10805 0.00422 0.00000 0.00329 0.00330 3.11135 D15 0.85896 0.00127 0.00000 0.01441 0.01439 0.87335 D16 -1.07456 -0.00121 0.00000 0.02588 0.02591 -1.04866 D17 3.03607 0.00148 0.00000 0.02203 0.02195 3.05802 D18 0.17672 -0.00018 0.00000 0.00043 0.00055 0.17727 D19 1.86109 -0.00016 0.00000 0.02611 0.02619 1.88728 D20 -0.31146 0.00252 0.00000 0.02226 0.02223 -0.28923 D21 3.11237 0.00086 0.00000 0.00066 0.00083 3.11321 D22 3.05860 0.00488 0.00000 0.00146 0.00136 3.05996 D23 -0.85102 -0.00999 0.00000 0.00506 0.00533 -0.84569 D24 1.57977 -0.00895 0.00000 0.01740 0.01748 1.59724 D25 -1.64276 0.01459 0.00000 -0.01462 -0.01478 -1.65753 D26 0.73081 -0.00028 0.00000 -0.01102 -0.01081 0.72000 D27 -3.12159 0.00077 0.00000 0.00132 0.00134 -3.12025 D28 0.77117 0.01279 0.00000 -0.00379 -0.00410 0.76708 D29 -3.13845 -0.00207 0.00000 -0.00018 -0.00013 -3.13857 D30 -0.70766 -0.00103 0.00000 0.01216 0.01202 -0.69564 D31 1.02200 0.00065 0.00000 -0.03054 -0.03053 0.99147 D32 -1.90945 -0.00203 0.00000 -0.03096 -0.03098 -1.94043 D33 -0.14925 0.00295 0.00000 0.00063 0.00046 -0.14879 D34 -3.08070 0.00027 0.00000 0.00021 0.00000 -3.08069 D35 -3.04730 -0.00441 0.00000 -0.02579 -0.02574 -3.07304 D36 0.30445 -0.00709 0.00000 -0.02622 -0.02619 0.27825 D37 -1.15993 0.00196 0.00000 -0.01989 -0.01985 -1.17978 D38 0.16596 -0.00098 0.00000 0.00995 0.00980 0.17576 D39 2.99569 0.00200 0.00000 -0.01349 -0.01365 2.98204 D40 1.77154 0.00481 0.00000 -0.01950 -0.01943 1.75211 D41 3.09742 0.00188 0.00000 0.01035 0.01023 3.10765 D42 -0.35603 0.00486 0.00000 -0.01310 -0.01323 -0.36926 Item Value Threshold Converged? Maximum Force 0.034018 0.000450 NO RMS Force 0.010032 0.000300 NO Maximum Displacement 0.149704 0.001800 NO RMS Displacement 0.044533 0.001200 NO Predicted change in Energy=-8.659644D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.644511 1.102546 0.404973 2 6 0 -1.162749 0.535472 -0.784369 3 6 0 -1.934886 1.173514 -1.736644 4 6 0 -2.897409 0.693755 2.143458 5 6 0 -3.570917 1.389095 1.161536 6 6 0 -3.975648 0.728325 -0.026807 7 1 0 0.075694 0.449790 0.875173 8 1 0 -0.626750 2.153371 0.648867 9 1 0 -1.100157 -0.536115 -0.867835 10 1 0 -2.131804 0.542443 -2.588435 11 1 0 -2.147275 2.226699 -1.819334 12 1 0 -2.691029 -0.357346 2.258583 13 1 0 -2.724285 1.320758 3.003860 14 1 0 -3.616102 2.463055 1.210804 15 1 0 -3.987339 -0.314777 -0.301551 16 1 0 -4.624831 1.340788 -0.635239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415866 0.000000 3 C 2.501326 1.382072 0.000000 4 C 2.874889 3.406797 4.026390 0.000000 5 C 3.036174 3.211618 3.335045 1.378870 0.000000 6 C 3.379785 2.919501 2.699341 2.423602 1.418656 7 H 1.079756 2.072477 3.374582 3.241513 3.776516 8 H 1.078904 2.226894 2.891713 3.085477 3.084650 9 H 2.124350 1.076654 2.091515 3.716259 3.732217 10 H 3.389137 2.047870 1.078227 4.795817 4.104894 11 H 2.910251 2.213751 1.077564 4.314666 3.407921 12 H 3.123361 3.520272 4.344781 1.077339 2.242269 13 H 3.335759 4.172019 4.808036 1.078608 2.028697 14 H 3.366111 3.703408 3.629993 2.125273 1.076038 15 H 3.698984 2.989037 2.913257 2.860621 2.284122 16 H 4.120892 3.557638 2.911508 3.335235 2.083619 6 7 8 9 10 6 C 0.000000 7 H 4.159870 0.000000 8 H 3.701676 1.856564 0.000000 9 H 3.251859 2.322221 3.123753 0.000000 10 H 3.161685 4.108310 3.916682 2.277729 0.000000 11 H 2.966686 3.919103 2.899895 3.104022 1.851614 12 H 2.837593 3.196880 3.627138 3.512452 4.961445 13 H 3.331941 3.623504 3.261731 4.590838 5.677198 14 H 2.161074 4.218441 3.057434 4.432352 4.508448 15 H 1.078742 4.298544 4.276518 2.950507 3.067194 16 H 1.080157 5.016987 4.277134 4.000025 3.266116 11 12 13 14 15 11 H 0.000000 12 H 4.858226 0.000000 13 H 4.941343 1.836457 0.000000 14 H 3.375656 3.147739 2.305479 0.000000 15 H 3.485485 2.869933 3.898207 3.184554 0.000000 16 H 2.885343 3.872654 4.105547 2.384301 1.805170 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 0.878526 -1.482322 0.239952 2 6 0 1.513140 -0.365805 -0.356145 3 6 0 1.780657 0.850655 0.242840 4 6 0 -1.866424 -0.782518 -0.250474 5 6 0 -1.516265 0.376315 0.409660 6 6 0 -0.811089 1.399109 -0.275325 7 1 0 0.960667 -2.363155 -0.379128 8 1 0 0.675386 -1.606820 1.292220 9 1 0 1.639033 -0.403760 -1.424739 10 1 0 2.346321 1.504360 -0.401574 11 1 0 1.694833 1.107968 1.285706 12 1 0 -1.809963 -1.054868 -1.291289 13 1 0 -2.453374 -1.422854 0.388944 14 1 0 -1.604514 0.421549 1.481119 15 1 0 -0.580000 1.537986 -1.319831 16 1 0 -0.739666 2.306993 0.305522 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5844250 2.5811226 1.8740829 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 213.6849565756 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= 1.25D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_QST2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998955 0.002197 0.000297 0.045640 Ang= 5.24 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723501. 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) = -231.539838163 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0039 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 -0.003440857 -0.033628075 -0.026920916 2 6 0.005528135 0.038852045 0.045436574 3 6 -0.020362845 -0.022852895 0.016013936 4 6 0.010767436 0.043092776 0.000149432 5 6 0.012836116 -0.070900235 -0.029609548 6 6 -0.005989753 0.049274355 -0.018091780 7 1 -0.004223481 0.009156641 0.012013110 8 1 -0.002114171 -0.006601151 -0.006228394 9 1 0.009003790 0.002237885 -0.003942454 10 1 -0.011724441 0.010083077 -0.002648260 11 1 0.008029127 -0.005349416 0.004512436 12 1 -0.009031084 0.005444472 -0.011174024 13 1 0.012943103 -0.010895682 0.005463595 14 1 -0.008836646 -0.004959481 0.002905462 15 1 0.005486121 0.004177166 0.018137660 16 1 0.001129453 -0.007131483 -0.006016829 ------------------------------------------------------------------- Cartesian Forces: Max 0.070900235 RMS 0.020114207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036253221 RMS 0.009837084 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 --- 0.00482 0.01060 0.01255 0.02104 0.02113 Eigenvalues --- 0.02115 0.02337 0.02368 0.02561 0.02778 Eigenvalues --- 0.02945 0.03064 0.03531 0.03978 0.06410 Eigenvalues --- 0.06893 0.09570 0.10356 0.10738 0.11139 Eigenvalues --- 0.11560 0.11853 0.13173 0.13525 0.15590 Eigenvalues --- 0.15710 0.17258 0.21333 0.36030 0.36030 Eigenvalues --- 0.36030 0.36035 0.36063 0.36063 0.36063 Eigenvalues --- 0.36066 0.36367 0.36369 0.41194 0.43353 Eigenvalues --- 0.45529 0.456141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D24 D30 D25 D26 1 0.25872 0.24584 0.24277 0.24150 0.23595 D22 D28 D12 D23 D29 1 0.22862 0.22554 0.22439 0.22307 0.22000 QST in optimization variable space. Eigenvectors 1 and 8 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 0.03774 0.03774 -0.02291 0.02368 2 R2 -0.64864 -0.64864 -0.00022 0.01060 3 R3 0.00174 0.00174 -0.01564 0.01255 4 R4 0.00153 0.00153 -0.00347 0.02104 5 R5 -0.03776 -0.03776 0.00000 0.02113 6 R6 0.00002 0.00002 -0.00498 0.02115 7 R7 0.65198 0.65198 -0.00173 0.02337 8 R8 -0.00168 -0.00168 -0.00059 0.00482 9 R9 -0.00131 -0.00131 0.00421 0.02561 10 R10 -0.04218 -0.04218 -0.00474 0.02778 11 R11 -0.00129 -0.00129 0.00080 0.02945 12 R12 -0.00171 -0.00171 -0.00052 0.03064 13 R13 0.03707 0.03707 0.00150 0.03531 14 R14 0.00007 0.00007 0.00196 0.03978 15 R15 0.00154 0.00154 -0.01197 0.06410 16 R16 0.00171 0.00171 0.01023 0.06893 17 A1 0.09506 0.09506 0.00090 0.09570 18 A2 -0.00083 -0.00083 0.00641 0.10356 19 A3 -0.01010 -0.01010 0.00014 0.10738 20 A4 -0.02013 -0.02013 0.00456 0.11139 21 A5 0.00189 0.00189 -0.01069 0.11560 22 A6 -0.01532 -0.01532 -0.00208 0.11853 23 A7 -0.01400 -0.01400 -0.01147 0.13173 24 A8 0.00888 0.00888 -0.00856 0.13525 25 A9 0.00664 0.00664 -0.00039 0.15590 26 A10 -0.07698 -0.07698 0.00144 0.15710 27 A11 -0.00135 -0.00135 0.00543 0.17258 28 A12 0.00324 0.00324 0.02567 0.21333 29 A13 0.02134 0.02134 -0.00070 0.36030 30 A14 0.00154 0.00154 -0.00065 0.36030 31 A15 0.01039 0.01039 0.00013 0.36030 32 A16 -0.07517 -0.07517 -0.00805 0.36035 33 A17 0.00275 0.00275 -0.00088 0.36063 34 A18 0.02100 0.02100 -0.00142 0.36063 35 A19 -0.00391 -0.00391 -0.00029 0.36063 36 A20 0.00524 0.00524 0.00040 0.36066 37 A21 0.00831 0.00831 0.00004 0.36367 38 A22 -0.00510 -0.00510 -0.00247 0.36369 39 A23 0.00200 0.00200 -0.00653 0.41194 40 A24 0.00486 0.00486 0.01308 0.43353 41 A25 0.08934 0.08934 -0.00464 0.45529 42 A26 -0.00185 -0.00185 0.00552 0.45614 43 A27 -0.02539 -0.02539 0.000001000.00000 44 A28 -0.01178 -0.01178 0.000001000.00000 45 A29 0.00325 0.00325 0.000001000.00000 46 A30 -0.01261 -0.01261 0.000001000.00000 47 D1 0.08585 0.08585 0.000001000.00000 48 D2 0.07569 0.07569 0.000001000.00000 49 D3 0.06897 0.06897 0.000001000.00000 50 D4 0.05881 0.05881 0.000001000.00000 51 D5 -0.00728 -0.00728 0.000001000.00000 52 D6 -0.01743 -0.01743 0.000001000.00000 53 D7 0.00376 0.00376 0.000001000.00000 54 D8 0.03796 0.03796 0.000001000.00000 55 D9 0.07858 0.07858 0.000001000.00000 56 D10 -0.08355 -0.08355 0.000001000.00000 57 D11 -0.04935 -0.04935 0.000001000.00000 58 D12 -0.00873 -0.00873 0.000001000.00000 59 D13 -0.03344 -0.03344 0.000001000.00000 60 D14 0.00076 0.00076 0.000001000.00000 61 D15 0.04138 0.04138 0.000001000.00000 62 D16 0.06478 0.06478 0.000001000.00000 63 D17 0.03718 0.03718 0.000001000.00000 64 D18 -0.01971 -0.01971 0.000001000.00000 65 D19 0.07516 0.07516 0.000001000.00000 66 D20 0.04755 0.04755 0.000001000.00000 67 D21 -0.00934 -0.00934 0.000001000.00000 68 D22 0.00049 0.00049 0.000001000.00000 69 D23 0.03667 0.03667 0.000001000.00000 70 D24 0.08438 0.08438 0.000001000.00000 71 D25 -0.08280 -0.08280 0.000001000.00000 72 D26 -0.04662 -0.04662 0.000001000.00000 73 D27 0.00109 0.00109 0.000001000.00000 74 D28 -0.03658 -0.03658 0.000001000.00000 75 D29 -0.00040 -0.00040 0.000001000.00000 76 D30 0.04731 0.04731 0.000001000.00000 77 D31 -0.07148 -0.07148 0.000001000.00000 78 D32 -0.08160 -0.08160 0.000001000.00000 79 D33 0.01931 0.01931 0.000001000.00000 80 D34 0.00918 0.00918 0.000001000.00000 81 D35 -0.03763 -0.03763 0.000001000.00000 82 D36 -0.04775 -0.04775 0.000001000.00000 83 D37 -0.08760 -0.08760 0.000001000.00000 84 D38 0.00920 0.00920 0.000001000.00000 85 D39 -0.07401 -0.07401 0.000001000.00000 86 D40 -0.07782 -0.07782 0.000001000.00000 87 D41 0.01898 0.01898 0.000001000.00000 88 D42 -0.06423 -0.06423 0.000001000.00000 RFO step: Lambda0=3.762579488D-02 Lambda=-1.91447756D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.183 Iteration 1 RMS(Cart)= 0.03690810 RMS(Int)= 0.00611474 Iteration 2 RMS(Cart)= 0.00925456 RMS(Int)= 0.00015900 Iteration 3 RMS(Cart)= 0.00001269 RMS(Int)= 0.00015873 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67560 -0.02809 0.00000 0.00441 0.00441 2.68001 R2 6.38687 -0.01332 0.00000 -0.25965 -0.25962 6.12724 R3 2.04044 -0.00312 0.00000 -0.00024 -0.00024 2.04020 R4 2.03883 -0.00787 0.00000 -0.00137 -0.00137 2.03747 R5 2.61174 0.01444 0.00000 -0.00932 -0.00914 2.60260 R6 2.03458 -0.00140 0.00000 -0.00030 -0.00030 2.03428 R7 7.60877 -0.03625 0.00000 0.13419 0.13405 7.74282 R8 2.03755 -0.00167 0.00000 -0.00095 -0.00095 2.03661 R9 2.03630 -0.00716 0.00000 -0.00206 -0.00206 2.03424 R10 2.60569 0.00723 0.00000 -0.01235 -0.01215 2.59354 R11 2.03588 -0.00824 0.00000 -0.00229 -0.00229 2.03359 R12 2.03827 0.00010 0.00000 -0.00059 -0.00059 2.03768 R13 2.68087 -0.01164 0.00000 0.00782 0.00780 2.68867 R14 2.03342 -0.00445 0.00000 -0.00095 -0.00095 2.03247 R15 2.03853 -0.00872 0.00000 -0.00156 -0.00156 2.03697 R16 2.04120 -0.00133 0.00000 0.00012 0.00012 2.04133 A1 1.03280 -0.01291 0.00000 0.01995 0.02010 1.05290 A2 1.94745 0.01321 0.00000 0.01065 0.01074 1.95819 A3 2.19692 -0.00687 0.00000 -0.00813 -0.00828 2.18863 A4 2.27326 0.00832 0.00000 -0.00340 -0.00386 2.26940 A5 1.72435 -0.00331 0.00000 -0.00220 -0.00198 1.72237 A6 2.07075 -0.00346 0.00000 -0.00681 -0.00685 2.06390 A7 2.21227 0.01821 0.00000 -0.00215 -0.00204 2.21022 A8 2.02915 -0.00922 0.00000 0.00112 0.00104 2.03019 A9 2.02478 -0.00860 0.00000 0.00116 0.00115 2.02593 A10 0.94537 -0.00379 0.00000 -0.02626 -0.02591 0.91946 A11 1.95644 0.00984 0.00000 0.00898 0.00896 1.96540 A12 2.23217 -0.00814 0.00000 -0.00645 -0.00664 2.22553 A13 2.27561 0.00196 0.00000 0.00754 0.00752 2.28313 A14 1.71458 -0.00110 0.00000 -0.00137 -0.00156 1.71302 A15 2.06624 -0.00156 0.00000 0.00174 0.00175 2.06800 A16 0.88980 -0.01465 0.00000 -0.03192 -0.03163 0.85817 A17 1.74511 -0.00215 0.00000 -0.00240 -0.00262 1.74249 A18 2.29305 0.00544 0.00000 0.00884 0.00882 2.30187 A19 2.29384 -0.01757 0.00000 -0.01270 -0.01296 2.28087 A20 1.93191 0.02000 0.00000 0.01453 0.01454 1.94644 A21 2.03886 -0.00147 0.00000 0.00241 0.00241 2.04127 A22 2.09553 0.03061 0.00000 0.00950 0.00979 2.10532 A23 2.08428 -0.01399 0.00000 -0.00437 -0.00448 2.07980 A24 2.08431 -0.01576 0.00000 -0.00466 -0.00483 2.07948 A25 1.11545 -0.00700 0.00000 0.02220 0.02235 1.13781 A26 1.72165 -0.00586 0.00000 -0.00320 -0.00277 1.71889 A27 2.21622 0.00686 0.00000 -0.00320 -0.00363 2.21260 A28 2.30073 -0.01696 0.00000 -0.01775 -0.01799 2.28274 A29 1.95973 0.01424 0.00000 0.01252 0.01255 1.97228 A30 1.98046 0.00286 0.00000 -0.00190 -0.00202 1.97845 D1 1.15019 -0.00984 0.00000 0.01411 0.01427 1.16446 D2 -1.78529 -0.01082 0.00000 0.01314 0.01325 -1.77205 D3 -2.95193 -0.00695 0.00000 0.00663 0.00686 -2.94508 D4 0.39577 -0.00793 0.00000 0.00567 0.00583 0.40160 D5 -0.20726 0.00092 0.00000 -0.00628 -0.00617 -0.21343 D6 3.14044 -0.00006 0.00000 -0.00725 -0.00719 3.13325 D7 -3.06997 -0.00758 0.00000 -0.00643 -0.00638 -3.07636 D8 0.89933 0.00697 0.00000 0.01753 0.01757 0.91690 D9 -1.33867 0.00368 0.00000 0.02630 0.02631 -1.31236 D10 1.58633 -0.01126 0.00000 -0.03967 -0.03967 1.54666 D11 -0.72755 0.00328 0.00000 -0.01572 -0.01572 -0.74326 D12 -2.96555 -0.00001 0.00000 -0.00694 -0.00697 -2.97252 D13 -0.85795 -0.01042 0.00000 -0.01977 -0.01976 -0.87771 D14 3.11135 0.00412 0.00000 0.00418 0.00420 3.11555 D15 0.87335 0.00083 0.00000 0.01296 0.01294 0.88629 D16 -1.04866 -0.00264 0.00000 0.02582 0.02591 -1.02275 D17 3.05802 0.00079 0.00000 0.02172 0.02168 3.07970 D18 0.17727 -0.00004 0.00000 0.00179 0.00193 0.17920 D19 1.88728 -0.00174 0.00000 0.02678 0.02692 1.91419 D20 -0.28923 0.00169 0.00000 0.02268 0.02269 -0.26654 D21 3.11321 0.00086 0.00000 0.00275 0.00294 3.11615 D22 3.05996 0.00410 0.00000 0.00098 0.00086 3.06082 D23 -0.84569 -0.01001 0.00000 0.00423 0.00454 -0.84115 D24 1.59724 -0.00898 0.00000 0.01667 0.01678 1.61402 D25 -1.65753 0.01420 0.00000 -0.01344 -0.01365 -1.67118 D26 0.72000 0.00010 0.00000 -0.01020 -0.00998 0.71003 D27 -3.12025 0.00113 0.00000 0.00224 0.00226 -3.11799 D28 0.76708 0.01218 0.00000 -0.00334 -0.00370 0.76338 D29 -3.13857 -0.00193 0.00000 -0.00009 -0.00002 -3.13860 D30 -0.69564 -0.00090 0.00000 0.01235 0.01222 -0.68342 D31 0.99147 0.00207 0.00000 -0.03060 -0.03067 0.96080 D32 -1.94043 -0.00066 0.00000 -0.03262 -0.03269 -1.97312 D33 -0.14879 0.00295 0.00000 0.00026 0.00005 -0.14875 D34 -3.08069 0.00022 0.00000 -0.00175 -0.00198 -3.08267 D35 -3.07304 -0.00346 0.00000 -0.02531 -0.02530 -3.09834 D36 0.27825 -0.00619 0.00000 -0.02733 -0.02732 0.25093 D37 -1.17978 0.00341 0.00000 -0.02006 -0.02003 -1.19981 D38 0.17576 -0.00080 0.00000 0.01018 0.01000 0.18575 D39 2.98204 0.00154 0.00000 -0.01641 -0.01658 2.96546 D40 1.75211 0.00635 0.00000 -0.01801 -0.01797 1.73415 D41 3.10765 0.00214 0.00000 0.01223 0.01206 3.11971 D42 -0.36926 0.00448 0.00000 -0.01436 -0.01451 -0.38377 Item Value Threshold Converged? Maximum Force 0.036253 0.000450 NO RMS Force 0.009837 0.000300 NO Maximum Displacement 0.150516 0.001800 NO RMS Displacement 0.044281 0.001200 NO Predicted change in Energy= 1.234754D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711329 1.098852 0.402218 2 6 0 -1.196622 0.533995 -0.804727 3 6 0 -1.937880 1.175048 -1.772389 4 6 0 -2.899425 0.694900 2.181465 5 6 0 -3.535870 1.385489 1.180657 6 6 0 -3.904063 0.733410 -0.029112 7 1 0 0.000751 0.455167 0.896393 8 1 0 -0.698331 2.150722 0.638590 9 1 0 -1.132258 -0.537174 -0.890161 10 1 0 -2.135042 0.547992 -2.626451 11 1 0 -2.140478 2.229301 -1.851752 12 1 0 -2.702348 -0.357221 2.292159 13 1 0 -2.728134 1.317775 3.044835 14 1 0 -3.583358 2.458716 1.232678 15 1 0 -3.910426 -0.311960 -0.291913 16 1 0 -4.545182 1.336361 -0.655449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.418199 0.000000 3 C 2.497829 1.377237 0.000000 4 C 2.848975 3.441332 4.097325 0.000000 5 C 2.943835 3.184159 3.364274 1.372440 0.000000 6 C 3.242398 2.823399 2.664570 2.428462 1.422783 7 H 1.079628 2.081760 3.376228 3.181179 3.667969 8 H 1.078180 2.223795 2.881187 3.056909 2.988486 9 H 2.126971 1.076497 2.087835 3.751769 3.709753 10 H 3.391643 2.049270 1.077726 4.870515 4.142196 11 H 2.898408 2.204810 1.076473 4.381464 3.443057 12 H 3.107440 3.556990 4.410534 1.076128 2.228729 13 H 3.331494 4.216510 4.883699 1.078296 2.032777 14 H 3.284424 3.681314 3.658665 2.116366 1.075536 15 H 3.564608 2.888485 2.879920 2.855431 2.278176 16 H 3.984156 3.446581 2.841056 3.341866 2.095807 6 7 8 9 10 6 C 0.000000 7 H 4.022630 0.000000 8 H 3.568097 1.852049 0.000000 9 H 3.168389 2.336713 3.122524 0.000000 10 H 3.148013 4.120760 3.910674 2.279883 0.000000 11 H 2.944476 3.909567 2.878848 3.097507 1.851212 12 H 2.832295 3.148790 3.611116 3.553129 5.033286 13 H 3.342669 3.578646 3.256366 4.633772 5.753938 14 H 2.161399 4.119846 2.961617 4.414713 4.543276 15 H 1.077917 4.159069 4.153094 2.850761 3.056399 16 H 1.080223 4.883669 4.139563 3.900419 3.211720 11 12 13 14 15 11 H 0.000000 12 H 4.917092 0.000000 13 H 5.015255 1.836517 0.000000 14 H 3.412953 3.134992 2.305876 0.000000 15 H 3.467538 2.852881 3.897144 3.179308 0.000000 16 H 2.830385 3.866866 4.122391 2.397876 1.803341 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 0.721545 -1.489719 0.243099 2 6 0 1.477102 -0.449450 -0.355450 3 6 0 1.871106 0.727859 0.240777 4 6 0 -1.956627 -0.650310 -0.246234 5 6 0 -1.478483 0.459672 0.404082 6 6 0 -0.655043 1.399670 -0.276112 7 1 0 0.708141 -2.383974 -0.361653 8 1 0 0.512095 -1.582878 1.296629 9 1 0 1.602764 -0.504336 -1.423177 10 1 0 2.489674 1.331546 -0.402985 11 1 0 1.808224 0.987656 1.283535 12 1 0 -1.923035 -0.922518 -1.286823 13 1 0 -2.597049 -1.237635 0.392225 14 1 0 -1.566982 0.518797 1.474339 15 1 0 -0.419952 1.502014 -1.323090 16 1 0 -0.491479 2.304997 0.290025 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7681500 2.5738332 1.8984671 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 214.7666677651 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= 1.23D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_QST2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999260 0.002608 0.000186 0.038374 Ang= 4.41 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723601. 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) = -231.538428130 A.U. after 13 cycles NFock= 13 Conv=0.35D-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 0.002868152 -0.033803999 -0.028394292 2 6 0.011218080 0.035902365 0.051908833 3 6 -0.023590369 -0.020326086 0.016630162 4 6 0.012959282 0.038491634 -0.001201883 5 6 0.008880736 -0.064405741 -0.035046494 6 6 -0.011393188 0.047311305 -0.016515185 7 1 -0.004102146 0.008546557 0.010224028 8 1 -0.002093119 -0.005922281 -0.005805358 9 1 0.008823624 0.001979846 -0.003337328 10 1 -0.011157766 0.009834325 -0.002853760 11 1 0.007517985 -0.004568961 0.004036248 12 1 -0.007980532 0.004623941 -0.010319581 13 1 0.011385764 -0.010522583 0.005258828 14 1 -0.008679595 -0.004206708 0.002214568 15 1 0.004841113 0.003765645 0.017079155 16 1 0.000501980 -0.006699259 -0.003877942 ------------------------------------------------------------------- Cartesian Forces: Max 0.064405741 RMS 0.019732792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037973231 RMS 0.009724901 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 --- 0.00482 0.00934 0.01070 0.01994 0.02107 Eigenvalues --- 0.02111 0.02248 0.02394 0.02678 0.02787 Eigenvalues --- 0.02972 0.03375 0.03593 0.04057 0.06378 Eigenvalues --- 0.06970 0.09449 0.10297 0.10774 0.11219 Eigenvalues --- 0.11533 0.11863 0.13281 0.13667 0.15610 Eigenvalues --- 0.15716 0.17315 0.21259 0.36030 0.36030 Eigenvalues --- 0.36030 0.36037 0.36063 0.36063 0.36063 Eigenvalues --- 0.36068 0.36367 0.36369 0.40989 0.43697 Eigenvalues --- 0.45545 0.456451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D27 D25 D24 D26 D30 1 0.25957 0.24887 0.24405 0.24124 0.24119 D22 D28 D23 D29 D12 1 0.23335 0.23048 0.22572 0.22285 0.22132 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03722 0.00052 0.00150 0.00482 2 R2 -0.64259 -0.00246 -0.03520 0.00934 3 R3 0.00180 0.00004 -0.01574 0.01070 4 R4 0.00166 -0.00011 0.00191 0.01994 5 R5 -0.03755 -0.00058 -0.01168 0.02107 6 R6 0.00005 -0.00004 0.00167 0.02111 7 R7 0.65385 -0.06480 -0.00360 0.02248 8 R8 -0.00164 0.00004 0.00399 0.02394 9 R9 -0.00118 -0.00007 0.00504 0.02678 10 R10 -0.04181 -0.00028 0.00707 0.02787 11 R11 -0.00114 -0.00012 -0.00164 0.02972 12 R12 -0.00170 0.00014 0.00403 0.03375 13 R13 0.03587 -0.00031 0.00695 0.03593 14 R14 0.00014 -0.00014 0.00161 0.04057 15 R15 0.00169 -0.00011 -0.01998 0.06378 16 R16 0.00174 0.00016 0.01808 0.06970 17 A1 0.09915 -0.01615 0.00440 0.09449 18 A2 -0.00129 -0.00661 -0.01213 0.10297 19 A3 -0.01078 0.00431 -0.00199 0.10774 20 A4 -0.02259 -0.00909 0.00974 0.11219 21 A5 0.00359 0.01496 -0.01880 0.11533 22 A6 -0.01645 0.00386 -0.00633 0.11863 23 A7 -0.01765 0.00015 -0.02153 0.13281 24 A8 0.01063 -0.00232 -0.01764 0.13667 25 A9 0.00903 0.00167 -0.00035 0.15610 26 A10 -0.07461 0.01183 0.00329 0.15716 27 A11 -0.00137 0.00673 0.01127 0.17315 28 A12 0.00241 -0.00252 0.04692 0.21259 29 A13 0.02275 0.00667 -0.00205 0.36030 30 A14 0.00073 -0.01346 -0.00139 0.36030 31 A15 0.00965 -0.00357 -0.00069 0.36030 32 A16 -0.07187 -0.01130 -0.01413 0.36037 33 A17 0.00140 0.01504 -0.00022 0.36063 34 A18 0.02207 -0.00871 -0.00242 0.36063 35 A19 -0.00553 0.00072 0.00245 0.36063 36 A20 0.00555 -0.00471 0.00036 0.36068 37 A21 0.00789 0.00302 -0.00003 0.36367 38 A22 -0.00715 -0.00311 -0.00416 0.36369 39 A23 0.00371 -0.00172 -0.01384 0.40989 40 A24 0.00572 0.00381 0.03557 0.43697 41 A25 0.09166 0.00802 -0.00811 0.45545 42 A26 0.00092 -0.01733 0.01610 0.45645 43 A27 -0.02709 0.00978 0.000001000.00000 44 A28 -0.01362 -0.00297 0.000001000.00000 45 A29 0.00251 0.00726 0.000001000.00000 46 A30 -0.01305 -0.00280 0.000001000.00000 47 D1 0.09116 0.06860 0.000001000.00000 48 D2 0.07765 0.07151 0.000001000.00000 49 D3 0.07581 0.05915 0.000001000.00000 50 D4 0.06229 0.06206 0.000001000.00000 51 D5 -0.00453 0.06391 0.000001000.00000 52 D6 -0.01805 0.06682 0.000001000.00000 53 D7 0.00347 0.19222 0.000001000.00000 54 D8 0.03810 0.18882 0.000001000.00000 55 D9 0.07702 0.20380 0.000001000.00000 56 D10 -0.08450 0.20974 0.000001000.00000 57 D11 -0.04987 0.20634 0.000001000.00000 58 D12 -0.01095 0.22132 0.000001000.00000 59 D13 -0.03359 0.19203 0.000001000.00000 60 D14 0.00104 0.18863 0.000001000.00000 61 D15 0.03996 0.20361 0.000001000.00000 62 D16 0.06336 0.07254 0.000001000.00000 63 D17 0.03204 0.06875 0.000001000.00000 64 D18 -0.02149 0.06593 0.000001000.00000 65 D19 0.07702 0.06923 0.000001000.00000 66 D20 0.04570 0.06543 0.000001000.00000 67 D21 -0.00783 0.06262 0.000001000.00000 68 D22 0.00104 0.23335 0.000001000.00000 69 D23 0.03859 0.22572 0.000001000.00000 70 D24 0.08619 0.24405 0.000001000.00000 71 D25 -0.08434 0.24887 0.000001000.00000 72 D26 -0.04679 0.24124 0.000001000.00000 73 D27 0.00080 0.25957 0.000001000.00000 74 D28 -0.03782 0.23048 0.000001000.00000 75 D29 -0.00027 0.22285 0.000001000.00000 76 D30 0.04733 0.24119 0.000001000.00000 77 D31 -0.06902 0.07386 0.000001000.00000 78 D32 -0.08235 0.07902 0.000001000.00000 79 D33 0.02046 0.06172 0.000001000.00000 80 D34 0.00713 0.06688 0.000001000.00000 81 D35 -0.03215 0.06782 0.000001000.00000 82 D36 -0.04548 0.07299 0.000001000.00000 83 D37 -0.09192 0.08633 0.000001000.00000 84 D38 0.00644 0.07056 0.000001000.00000 85 D39 -0.08056 0.07567 0.000001000.00000 86 D40 -0.07883 0.08052 0.000001000.00000 87 D41 0.01953 0.06475 0.000001000.00000 88 D42 -0.06747 0.06986 0.000001000.00000 RFO step: Lambda0=5.244946279D-03 Lambda=-5.43626947D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.496 Iteration 1 RMS(Cart)= 0.13355353 RMS(Int)= 0.08324051 Iteration 2 RMS(Cart)= 0.10190064 RMS(Int)= 0.00919966 Iteration 3 RMS(Cart)= 0.00738987 RMS(Int)= 0.00535021 Iteration 4 RMS(Cart)= 0.00007134 RMS(Int)= 0.00534996 Iteration 5 RMS(Cart)= 0.00000060 RMS(Int)= 0.00534996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68001 -0.03280 0.00000 -0.03636 -0.02622 2.65378 R2 6.12724 -0.00519 0.00000 -0.01962 -0.02790 6.09934 R3 2.04020 -0.00312 0.00000 -0.00368 -0.00368 2.03653 R4 2.03747 -0.00708 0.00000 -0.00853 -0.00853 2.02893 R5 2.60260 0.01890 0.00000 0.01705 0.02743 2.63003 R6 2.03428 -0.00118 0.00000 -0.00144 -0.00144 2.03284 R7 7.74282 -0.03797 0.00000 -0.17202 -0.17906 7.56376 R8 2.03661 -0.00142 0.00000 -0.00171 -0.00171 2.03490 R9 2.03424 -0.00619 0.00000 -0.00742 -0.00742 2.02682 R10 2.59354 0.01183 0.00000 0.01009 0.01817 2.61171 R11 2.03359 -0.00704 0.00000 -0.00847 -0.00847 2.02512 R12 2.03768 -0.00006 0.00000 -0.00001 -0.00001 2.03767 R13 2.68867 -0.01471 0.00000 -0.01936 -0.00873 2.67994 R14 2.03247 -0.00371 0.00000 -0.00449 -0.00449 2.02798 R15 2.03697 -0.00784 0.00000 -0.00945 -0.00945 2.02752 R16 2.04133 -0.00179 0.00000 -0.00194 -0.00194 2.03938 A1 1.05290 -0.01223 0.00000 -0.02201 -0.00917 1.04374 A2 1.95819 0.01214 0.00000 0.05136 0.04564 2.00383 A3 2.18863 -0.00630 0.00000 -0.02544 -0.02569 2.16294 A4 2.26940 0.00914 0.00000 0.03253 0.02976 2.29916 A5 1.72237 -0.00421 0.00000 -0.03611 -0.04028 1.68209 A6 2.06390 -0.00305 0.00000 -0.01193 -0.00896 2.05494 A7 2.21022 0.01604 0.00000 0.01791 0.03155 2.24178 A8 2.03019 -0.00815 0.00000 -0.00648 -0.01258 2.01760 A9 2.02593 -0.00756 0.00000 -0.01087 -0.01762 2.00830 A10 0.91946 -0.00255 0.00000 -0.01551 -0.00234 0.91713 A11 1.96540 0.00894 0.00000 0.02087 0.01377 1.97916 A12 2.22553 -0.00755 0.00000 -0.02261 -0.01937 2.20616 A13 2.28313 0.00127 0.00000 -0.01021 -0.01394 2.26919 A14 1.71302 -0.00085 0.00000 0.01594 0.01365 1.72667 A15 2.06800 -0.00144 0.00000 -0.00026 0.00224 2.07023 A16 0.85817 -0.01338 0.00000 0.00069 0.01202 0.87019 A17 1.74249 -0.00185 0.00000 -0.03875 -0.04110 1.70139 A18 2.30187 0.00480 0.00000 0.02218 0.01727 2.31915 A19 2.28087 -0.01626 0.00000 -0.04614 -0.04498 2.23590 A20 1.94644 0.01836 0.00000 0.05744 0.05249 1.99893 A21 2.04127 -0.00137 0.00000 -0.00771 -0.00510 2.03617 A22 2.10532 0.02746 0.00000 0.05631 0.06446 2.16979 A23 2.07980 -0.01236 0.00000 -0.01984 -0.02370 2.05610 A24 2.07948 -0.01427 0.00000 -0.03406 -0.03748 2.04200 A25 1.13781 -0.00634 0.00000 -0.05009 -0.03673 1.10108 A26 1.71889 -0.00627 0.00000 0.01907 0.01459 1.73348 A27 2.21260 0.00794 0.00000 0.00409 -0.00009 2.21251 A28 2.28274 -0.01560 0.00000 -0.04560 -0.04376 2.23898 A29 1.97228 0.01271 0.00000 0.03130 0.02531 1.99760 A30 1.97845 0.00283 0.00000 0.01448 0.01697 1.99541 D1 1.16446 -0.01121 0.00000 -0.16776 -0.16360 1.00086 D2 -1.77205 -0.01204 0.00000 -0.16953 -0.16933 -1.94138 D3 -2.94508 -0.00689 0.00000 -0.15354 -0.14841 -3.09348 D4 0.40160 -0.00772 0.00000 -0.15531 -0.15413 0.24747 D5 -0.21343 0.00047 0.00000 -0.11632 -0.11764 -0.33107 D6 3.13325 -0.00036 0.00000 -0.11809 -0.12337 3.00988 D7 -3.07636 -0.00701 0.00000 -0.36176 -0.36069 2.84614 D8 0.91690 0.00613 0.00000 -0.31176 -0.31131 0.60559 D9 -1.31236 0.00255 0.00000 -0.35633 -0.35230 -1.66466 D10 1.54666 -0.00974 0.00000 -0.39992 -0.40319 1.14348 D11 -0.74326 0.00340 0.00000 -0.34992 -0.35381 -1.09707 D12 -2.97252 -0.00018 0.00000 -0.39450 -0.39480 2.91586 D13 -0.87771 -0.00915 0.00000 -0.36522 -0.36395 -1.24166 D14 3.11555 0.00400 0.00000 -0.31522 -0.31457 2.80098 D15 0.88629 0.00042 0.00000 -0.35979 -0.35556 0.53073 D16 -1.02275 -0.00399 0.00000 -0.12947 -0.13674 -1.15949 D17 3.07970 0.00006 0.00000 -0.10368 -0.11045 2.96925 D18 0.17920 0.00014 0.00000 -0.09480 -0.09560 0.08361 D19 1.91419 -0.00322 0.00000 -0.12726 -0.13056 1.78363 D20 -0.26654 0.00083 0.00000 -0.10148 -0.10428 -0.37082 D21 3.11615 0.00090 0.00000 -0.09260 -0.08942 3.02673 D22 3.06082 0.00330 0.00000 -0.40106 -0.39746 2.66336 D23 -0.84115 -0.00993 0.00000 -0.42810 -0.42761 -1.26877 D24 1.61402 -0.00900 0.00000 -0.47555 -0.47952 1.13450 D25 -1.67118 0.01378 0.00000 -0.37472 -0.36780 -2.03898 D26 0.71003 0.00055 0.00000 -0.40176 -0.39795 0.31208 D27 -3.11799 0.00148 0.00000 -0.44922 -0.44986 2.71534 D28 0.76338 0.01147 0.00000 -0.36389 -0.36061 0.40277 D29 -3.13860 -0.00176 0.00000 -0.39093 -0.39076 2.75383 D30 -0.68342 -0.00083 0.00000 -0.43838 -0.44267 -1.12609 D31 0.96080 0.00347 0.00000 -0.13120 -0.12133 0.83947 D32 -1.97312 0.00063 0.00000 -0.14031 -0.13591 -2.10903 D33 -0.14875 0.00298 0.00000 -0.12210 -0.12147 -0.27022 D34 -3.08267 0.00014 0.00000 -0.13121 -0.13605 3.06446 D35 -3.09834 -0.00236 0.00000 -0.14693 -0.13914 3.04571 D36 0.25093 -0.00520 0.00000 -0.15604 -0.15372 0.09721 D37 -1.19981 0.00477 0.00000 -0.11992 -0.12681 -1.32663 D38 0.18575 -0.00066 0.00000 -0.11148 -0.11166 0.07409 D39 2.96546 0.00082 0.00000 -0.10487 -0.11091 2.85455 D40 1.73415 0.00783 0.00000 -0.10914 -0.11084 1.62330 D41 3.11971 0.00240 0.00000 -0.10071 -0.09569 3.02402 D42 -0.38377 0.00388 0.00000 -0.09410 -0.09494 -0.47871 Item Value Threshold Converged? Maximum Force 0.037973 0.000450 NO RMS Force 0.009725 0.000300 NO Maximum Displacement 0.594448 0.001800 NO RMS Displacement 0.213394 0.001200 NO Predicted change in Energy=-1.428259D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.704556 1.268434 0.384415 2 6 0 -1.181199 0.536876 -0.715474 3 6 0 -2.025753 0.961683 -1.736865 4 6 0 -2.920831 0.530432 2.140431 5 6 0 -3.466594 1.370218 1.188073 6 6 0 -3.879587 0.953510 -0.103040 7 1 0 -0.019978 0.732747 1.021434 8 1 0 -0.697173 2.340974 0.432975 9 1 0 -1.010840 -0.524578 -0.676775 10 1 0 -2.103687 0.257646 -2.547918 11 1 0 -2.396432 1.957388 -1.883570 12 1 0 -2.933091 -0.540917 2.162501 13 1 0 -2.577047 1.028905 3.032645 14 1 0 -3.420268 2.427309 1.367187 15 1 0 -3.895609 -0.040185 -0.507347 16 1 0 -4.527352 1.650929 -0.611633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404322 0.000000 3 C 2.517834 1.391751 0.000000 4 C 2.922347 3.344033 4.002570 0.000000 5 C 2.878382 3.088848 3.286059 1.382058 0.000000 6 C 3.227633 2.798206 2.471063 2.476161 1.418162 7 H 1.077683 2.098488 3.418152 3.115772 3.509031 8 H 1.073665 2.192712 2.894093 3.337383 3.030220 9 H 2.105902 1.075735 2.088735 3.563392 3.619204 10 H 3.402622 2.070459 1.076824 4.766839 4.129523 11 H 2.912192 2.204335 1.072545 4.301603 3.305301 12 H 3.376642 3.537443 4.276228 1.071646 2.210558 13 H 3.252186 4.029749 4.801736 1.078289 2.076110 14 H 3.111901 3.595086 3.705114 2.108433 1.073159 15 H 3.562379 2.782865 2.451901 2.878632 2.246717 16 H 3.968902 3.528262 2.828286 3.377911 2.107830 6 7 8 9 10 6 C 0.000000 7 H 4.026135 0.000000 8 H 3.512852 1.841541 0.000000 9 H 3.277747 2.333792 3.088903 0.000000 10 H 3.100883 4.160269 3.899264 2.303772 0.000000 11 H 2.525433 3.947953 2.898448 3.088103 1.848292 12 H 2.874342 3.377941 4.036817 3.428820 4.849089 13 H 3.396295 3.266692 3.466084 4.315797 5.653458 14 H 2.131813 3.814847 2.880183 4.323976 4.665712 15 H 1.072916 4.237347 4.096842 2.930058 2.731963 16 H 1.079194 4.881228 4.029595 4.135569 3.400675 11 12 13 14 15 11 H 0.000000 12 H 4.785418 0.000000 13 H 5.006383 1.829824 0.000000 14 H 3.440420 3.111307 2.332447 0.000000 15 H 2.851635 2.881885 3.925952 3.135020 0.000000 16 H 2.500513 3.878360 4.179876 2.396691 1.808270 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 0.719936 -1.486658 0.409414 2 6 0 1.405803 -0.524028 -0.348907 3 6 0 1.804653 0.753905 0.031588 4 6 0 -1.936736 -0.594870 -0.419391 5 6 0 -1.443842 0.411434 0.389615 6 6 0 -0.568847 1.436263 -0.052305 7 1 0 0.561418 -2.427770 -0.091165 8 1 0 0.661499 -1.474761 1.481422 9 1 0 1.485956 -0.732069 -1.401286 10 1 0 2.460685 1.226599 -0.679560 11 1 0 1.709239 1.186004 1.008594 12 1 0 -1.940494 -0.640586 -1.490054 13 1 0 -2.514232 -1.343560 0.098942 14 1 0 -1.591118 0.319702 1.448655 15 1 0 -0.216690 1.626173 -1.047829 16 1 0 -0.502064 2.283989 0.612195 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6668652 2.6999005 1.9625075 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 216.3591889958 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= 1.25D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_QST2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.002554 -0.001080 0.005971 Ang= -0.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723816. 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) = -231.544337973 A.U. after 15 cycles NFock= 15 Conv=0.84D-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 0.003235850 -0.042186274 -0.037194391 2 6 0.021217836 0.034659448 0.045955308 3 6 -0.022577605 0.001207882 0.028747740 4 6 0.000209196 0.045871345 -0.015584350 5 6 0.014528001 -0.048097229 -0.009465066 6 6 -0.003570155 0.011738770 -0.020299664 7 1 -0.002811557 0.007084626 0.003934890 8 1 -0.007777929 -0.002160163 0.001532304 9 1 0.006307268 0.000251814 -0.002961505 10 1 -0.016554576 0.003792022 -0.000111713 11 1 0.016964094 0.002159536 -0.003309823 12 1 0.000498193 0.001625251 -0.010366298 13 1 0.001439446 -0.008471203 0.001743199 14 1 -0.005390584 -0.000052348 0.002888789 15 1 -0.009273328 -0.003521112 0.019723226 16 1 0.003555849 -0.003902363 -0.005232647 ------------------------------------------------------------------- Cartesian Forces: Max 0.048097229 RMS 0.017881042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048195656 RMS 0.009263606 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 --- 0.00256 0.01048 0.01145 0.02100 0.02108 Eigenvalues --- 0.02115 0.02307 0.02400 0.02698 0.02780 Eigenvalues --- 0.02930 0.03448 0.03513 0.04186 0.06470 Eigenvalues --- 0.06866 0.09362 0.10121 0.10766 0.11276 Eigenvalues --- 0.11549 0.11936 0.13330 0.13641 0.15720 Eigenvalues --- 0.15758 0.17510 0.21492 0.36030 0.36030 Eigenvalues --- 0.36031 0.36040 0.36063 0.36063 0.36063 Eigenvalues --- 0.36070 0.36367 0.36372 0.40638 0.43593 Eigenvalues --- 0.45444 0.460021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D24 D26 D23 R7 1 0.29211 0.28089 0.27176 0.26055 -0.24877 D25 D30 D12 D22 D29 1 0.23653 0.23639 0.23213 0.22532 0.21605 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04378 0.02761 0.01281 0.00256 2 R2 -0.63769 -0.07000 -0.01340 0.01048 3 R3 0.00194 0.00168 -0.02613 0.01145 4 R4 0.00200 -0.00249 -0.00737 0.02100 5 R5 -0.03244 -0.01448 0.00304 0.02108 6 R6 0.00010 -0.00174 -0.00704 0.02115 7 R7 0.65751 -0.24877 -0.00312 0.02307 8 R8 -0.00156 0.00056 0.00296 0.02400 9 R9 -0.00087 -0.00014 0.00551 0.02698 10 R10 -0.04987 0.02221 0.00811 0.02780 11 R11 -0.00079 -0.00282 -0.00091 0.02930 12 R12 -0.00169 0.00275 0.00371 0.03448 13 R13 0.02934 -0.01790 0.01690 0.03513 14 R14 0.00032 -0.00311 0.00042 0.04186 15 R15 0.00207 -0.00063 -0.01150 0.06470 16 R16 0.00181 0.00191 0.03277 0.06866 17 A1 0.09164 -0.03213 0.00536 0.09362 18 A2 0.00235 -0.04260 -0.00158 0.10121 19 A3 -0.01111 0.02424 0.00377 0.10766 20 A4 -0.02455 0.01045 0.01139 0.11276 21 A5 0.00642 0.02815 -0.01702 0.11549 22 A6 -0.01667 0.01168 0.00347 0.11936 23 A7 -0.03598 0.01093 -0.00486 0.13330 24 A8 0.01903 -0.00712 -0.01002 0.13641 25 A9 0.01823 -0.00793 -0.00664 0.15720 26 A10 -0.07218 -0.02334 0.00405 0.15758 27 A11 -0.00172 0.03018 0.02747 0.17510 28 A12 0.00224 -0.00249 0.01052 0.21492 29 A13 0.02212 0.01970 -0.00189 0.36030 30 A14 -0.00232 -0.04380 -0.00064 0.36030 31 A15 0.01083 -0.00826 -0.00251 0.36031 32 A16 -0.07535 0.02148 -0.00616 0.36040 33 A17 0.00468 0.00740 -0.00158 0.36063 34 A18 0.02138 0.00685 -0.00145 0.36063 35 A19 -0.00065 0.03903 -0.00098 0.36063 36 A20 -0.00090 -0.04322 -0.00199 0.36070 37 A21 0.00921 0.00041 0.00053 0.36367 38 A22 0.00710 0.02579 0.00018 0.36372 39 A23 -0.00356 -0.01605 -0.01637 0.40638 40 A24 -0.00178 -0.02056 0.01968 0.43593 41 A25 0.09464 -0.01177 0.00142 0.45444 42 A26 0.00037 -0.07720 -0.05049 0.46002 43 A27 -0.02520 0.02312 0.000001000.00000 44 A28 -0.00778 0.01726 0.000001000.00000 45 A29 -0.00221 0.02823 0.000001000.00000 46 A30 -0.01366 -0.01050 0.000001000.00000 47 D1 0.09417 -0.00784 0.000001000.00000 48 D2 0.08316 0.01958 0.000001000.00000 49 D3 0.07868 0.01584 0.000001000.00000 50 D4 0.06767 0.04326 0.000001000.00000 51 D5 0.00011 -0.00272 0.000001000.00000 52 D6 -0.01090 0.02470 0.000001000.00000 53 D7 0.02953 0.11983 0.000001000.00000 54 D8 0.05681 0.05797 0.000001000.00000 55 D9 0.09822 0.14034 0.000001000.00000 56 D10 -0.06069 0.21162 0.000001000.00000 57 D11 -0.03341 0.14976 0.000001000.00000 58 D12 0.00800 0.23213 0.000001000.00000 59 D13 -0.01361 0.13981 0.000001000.00000 60 D14 0.01367 0.07795 0.000001000.00000 61 D15 0.05508 0.16033 0.000001000.00000 62 D16 0.06761 0.09911 0.000001000.00000 63 D17 0.03958 0.09367 0.000001000.00000 64 D18 -0.01355 0.00596 0.000001000.00000 65 D19 0.07869 0.07188 0.000001000.00000 66 D20 0.05065 0.06644 0.000001000.00000 67 D21 -0.00247 -0.02127 0.000001000.00000 68 D22 0.00990 0.22532 0.000001000.00000 69 D23 0.05297 0.26055 0.000001000.00000 70 D24 0.10292 0.28089 0.000001000.00000 71 D25 -0.06950 0.23653 0.000001000.00000 72 D26 -0.02642 0.27176 0.000001000.00000 73 D27 0.02353 0.29211 0.000001000.00000 74 D28 -0.02599 0.18082 0.000001000.00000 75 D29 0.01709 0.21605 0.000001000.00000 76 D30 0.06704 0.23639 0.000001000.00000 77 D31 -0.06188 -0.02922 0.000001000.00000 78 D32 -0.07258 0.04094 0.000001000.00000 79 D33 0.02620 -0.01869 0.000001000.00000 80 D34 0.01549 0.05147 0.000001000.00000 81 D35 -0.02911 0.00931 0.000001000.00000 82 D36 -0.03981 0.07947 0.000001000.00000 83 D37 -0.07773 0.19901 0.000001000.00000 84 D38 0.01191 0.06690 0.000001000.00000 85 D39 -0.07129 0.18432 0.000001000.00000 86 D40 -0.06730 0.12977 0.000001000.00000 87 D41 0.02234 -0.00235 0.000001000.00000 88 D42 -0.06086 0.11508 0.000001000.00000 RFO step: Lambda0=1.415682227D-02 Lambda=-4.66586100D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.588 Iteration 1 RMS(Cart)= 0.09619457 RMS(Int)= 0.00850598 Iteration 2 RMS(Cart)= 0.00942480 RMS(Int)= 0.00129406 Iteration 3 RMS(Cart)= 0.00009592 RMS(Int)= 0.00128981 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00128981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65378 -0.04820 0.00000 -0.08112 -0.08220 2.57159 R2 6.09934 0.00020 0.00000 0.05997 0.06096 6.16030 R3 2.03653 -0.00298 0.00000 -0.00539 -0.00539 2.03113 R4 2.02893 -0.00214 0.00000 -0.00172 -0.00172 2.02721 R5 2.63003 0.02191 0.00000 0.02884 0.02832 2.65835 R6 2.03284 0.00064 0.00000 0.00201 0.00201 2.03486 R7 7.56376 -0.03545 0.00000 -0.12902 -0.12900 7.43476 R8 2.03490 -0.00120 0.00000 -0.00206 -0.00206 2.03284 R9 2.02682 -0.00341 0.00000 -0.00510 -0.00510 2.02172 R10 2.61171 -0.01660 0.00000 -0.04109 -0.04101 2.57070 R11 2.02512 -0.00184 0.00000 -0.00108 -0.00108 2.02404 R12 2.03767 -0.00201 0.00000 -0.00446 -0.00446 2.03321 R13 2.67994 0.00583 0.00000 0.01098 0.01014 2.69008 R14 2.02798 0.00020 0.00000 0.00202 0.00202 2.03000 R15 2.02752 -0.00403 0.00000 -0.00580 -0.00580 2.02171 R16 2.03938 -0.00219 0.00000 -0.00394 -0.00394 2.03544 A1 1.04374 -0.01080 0.00000 -0.03453 -0.03370 1.01003 A2 2.00383 0.01354 0.00000 0.09201 0.09074 2.09457 A3 2.16294 -0.00927 0.00000 -0.04939 -0.05034 2.11261 A4 2.29916 0.00505 0.00000 0.00018 0.00030 2.29946 A5 1.68209 -0.00368 0.00000 -0.03636 -0.03793 1.64416 A6 2.05494 -0.00155 0.00000 -0.01429 -0.01547 2.03947 A7 2.24178 -0.00209 0.00000 -0.02649 -0.02438 2.21740 A8 2.01760 0.00023 0.00000 0.01175 0.01066 2.02826 A9 2.00830 0.00202 0.00000 0.01693 0.01587 2.02417 A10 0.91713 0.00819 0.00000 0.04597 0.04683 0.96395 A11 1.97916 -0.00088 0.00000 -0.00655 -0.00660 1.97256 A12 2.20616 -0.00076 0.00000 -0.01712 -0.02083 2.18533 A13 2.26919 -0.00429 0.00000 -0.03209 -0.03282 2.23637 A14 1.72667 0.00152 0.00000 0.04713 0.04974 1.77641 A15 2.07023 0.00009 0.00000 0.00005 -0.00137 2.06887 A16 0.87019 -0.01475 0.00000 -0.05358 -0.05359 0.81660 A17 1.70139 -0.00137 0.00000 -0.01437 -0.01659 1.68480 A18 2.31915 0.00377 0.00000 -0.00578 -0.00256 2.31659 A19 2.23590 -0.01679 0.00000 -0.09032 -0.09042 2.14548 A20 1.99893 0.01834 0.00000 0.09898 0.09904 2.09798 A21 2.03617 -0.00068 0.00000 -0.00189 -0.00257 2.03360 A22 2.16979 0.00741 0.00000 -0.01253 -0.01517 2.15462 A23 2.05610 -0.00424 0.00000 0.00652 0.00705 2.06315 A24 2.04200 -0.00223 0.00000 0.01688 0.01704 2.05904 A25 1.10108 0.00086 0.00000 -0.02664 -0.02698 1.07410 A26 1.73348 0.00393 0.00000 0.09274 0.09488 1.82836 A27 2.21251 -0.00278 0.00000 -0.01892 -0.02022 2.19229 A28 2.23898 -0.00684 0.00000 -0.05767 -0.05888 2.18010 A29 1.99760 0.00260 0.00000 0.00445 0.00369 2.00128 A30 1.99541 0.00198 0.00000 0.01721 0.01293 2.00834 D1 1.00086 -0.00275 0.00000 -0.02298 -0.02249 0.97837 D2 -1.94138 -0.00405 0.00000 -0.03945 -0.03877 -1.98015 D3 -3.09348 -0.00374 0.00000 -0.06353 -0.06379 3.12591 D4 0.24747 -0.00504 0.00000 -0.07999 -0.08008 0.16739 D5 -0.33107 0.00444 0.00000 0.02001 0.01929 -0.31178 D6 3.00988 0.00314 0.00000 0.00354 0.00300 3.01289 D7 2.84614 0.00319 0.00000 -0.08337 -0.08497 2.76117 D8 0.60559 0.01317 0.00000 0.02511 0.02573 0.63132 D9 -1.66466 0.00816 0.00000 -0.08822 -0.08962 -1.75428 D10 1.14348 -0.00477 0.00000 -0.18550 -0.18633 0.95715 D11 -1.09707 0.00521 0.00000 -0.07702 -0.07563 -1.17270 D12 2.91586 0.00019 0.00000 -0.19035 -0.19098 2.72488 D13 -1.24166 -0.00245 0.00000 -0.10930 -0.10981 -1.35147 D14 2.80098 0.00753 0.00000 -0.00082 0.00089 2.80186 D15 0.53073 0.00251 0.00000 -0.11415 -0.11446 0.41627 D16 -1.15949 -0.00445 0.00000 -0.08545 -0.08422 -1.24371 D17 2.96925 0.00030 0.00000 -0.04975 -0.04954 2.91971 D18 0.08361 0.00735 0.00000 0.05744 0.05668 0.14029 D19 1.78363 -0.00332 0.00000 -0.06953 -0.06845 1.71518 D20 -0.37082 0.00142 0.00000 -0.03383 -0.03377 -0.40458 D21 3.02673 0.00848 0.00000 0.07336 0.07245 3.09918 D22 2.66336 0.00846 0.00000 -0.14521 -0.14321 2.52015 D23 -1.26877 -0.00504 0.00000 -0.22713 -0.22490 -1.49367 D24 1.13450 -0.00378 0.00000 -0.25951 -0.25709 0.87740 D25 -2.03898 0.01720 0.00000 -0.09254 -0.09303 -2.13201 D26 0.31208 0.00370 0.00000 -0.17446 -0.17472 0.13736 D27 2.71534 0.00496 0.00000 -0.20684 -0.20692 2.50843 D28 0.40277 0.01429 0.00000 -0.06204 -0.06262 0.34015 D29 2.75383 0.00080 0.00000 -0.14397 -0.14431 2.60952 D30 -1.12609 0.00205 0.00000 -0.17634 -0.17651 -1.30260 D31 0.83947 0.00791 0.00000 0.05116 0.05032 0.88979 D32 -2.10903 0.00230 0.00000 -0.01873 -0.01900 -2.12803 D33 -0.27022 0.00717 0.00000 0.02673 0.02535 -0.24487 D34 3.06446 0.00156 0.00000 -0.04315 -0.04397 3.02049 D35 3.04571 0.00062 0.00000 -0.02388 -0.02606 3.01966 D36 0.09721 -0.00499 0.00000 -0.09376 -0.09537 0.00184 D37 -1.32663 -0.00677 0.00000 -0.16383 -0.16459 -1.49122 D38 0.07409 0.00407 0.00000 -0.01731 -0.01948 0.05462 D39 2.85455 -0.00295 0.00000 -0.13463 -0.13388 2.72067 D40 1.62330 -0.00142 0.00000 -0.09547 -0.09643 1.52687 D41 3.02402 0.00942 0.00000 0.05104 0.04869 3.07271 D42 -0.47871 0.00241 0.00000 -0.06628 -0.06572 -0.54442 Item Value Threshold Converged? Maximum Force 0.048196 0.000450 NO RMS Force 0.009264 0.000300 NO Maximum Displacement 0.465401 0.001800 NO RMS Displacement 0.100388 0.001200 NO Predicted change in Energy=-1.437595D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.653287 1.327953 0.327779 2 6 0 -1.158950 0.553746 -0.670596 3 6 0 -2.062491 0.948195 -1.674055 4 6 0 -2.986421 0.488460 2.122491 5 6 0 -3.397825 1.360316 1.162705 6 6 0 -3.860409 0.953571 -0.120655 7 1 0 0.023163 0.903424 1.047117 8 1 0 -0.690313 2.398532 0.270377 9 1 0 -0.972431 -0.503943 -0.593122 10 1 0 -2.147120 0.229564 -2.470054 11 1 0 -2.381721 1.952884 -1.856436 12 1 0 -3.179371 -0.563991 2.074353 13 1 0 -2.542016 0.854268 3.031505 14 1 0 -3.264050 2.411280 1.340326 15 1 0 -3.974648 -0.062121 -0.436706 16 1 0 -4.512106 1.659233 -0.607989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360825 0.000000 3 C 2.477380 1.406736 0.000000 4 C 3.060924 3.338449 3.934306 0.000000 5 C 2.868909 3.004015 3.162305 1.360358 0.000000 6 C 3.259891 2.785709 2.376045 2.451915 1.423530 7 H 1.074828 2.114285 3.428809 3.222766 3.453298 8 H 1.072756 2.123273 2.786964 3.514373 3.033936 9 H 2.075031 1.076800 2.113138 3.523574 3.527170 10 H 3.356466 2.078370 1.075735 4.675780 4.004972 11 H 2.854614 2.204308 1.069847 4.282763 3.240188 12 H 3.607087 3.586946 4.193410 1.071074 2.140510 13 H 3.331939 3.963425 4.730863 1.075927 2.116815 14 H 3.002488 3.453358 3.559615 2.094301 1.074230 15 H 3.680786 2.891738 2.491609 2.798074 2.216792 16 H 3.984456 3.531242 2.764541 3.339751 2.113369 6 7 8 9 10 6 C 0.000000 7 H 4.055654 0.000000 8 H 3.505757 1.829678 0.000000 9 H 3.269249 2.379553 3.041313 0.000000 10 H 2.996535 4.187446 3.786379 2.332553 0.000000 11 H 2.489594 3.913496 2.753688 3.101300 1.844288 12 H 2.754064 3.669433 4.269226 3.462602 4.727252 13 H 3.418206 3.243510 3.665705 4.176872 5.550978 14 H 2.148261 3.628411 2.787307 4.181897 4.530608 15 H 1.069845 4.372241 4.164329 3.038582 2.749444 16 H 1.077108 4.886643 3.990513 4.148355 3.332326 11 12 13 14 15 11 H 0.000000 12 H 4.735188 0.000000 13 H 5.012447 1.825875 0.000000 14 H 3.347823 3.065649 2.409503 0.000000 15 H 2.934841 2.681372 3.862731 3.127380 0.000000 16 H 2.486642 3.730129 4.216057 2.432930 1.811424 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 0.883729 -1.461764 0.390826 2 6 0 1.391273 -0.474023 -0.395693 3 6 0 1.684587 0.847535 -0.013126 4 6 0 -1.944007 -0.617161 -0.421462 5 6 0 -1.393834 0.282109 0.438305 6 6 0 -0.625371 1.403294 0.015400 7 1 0 0.688573 -2.433401 -0.025216 8 1 0 0.921180 -1.391321 1.460611 9 1 0 1.424788 -0.677560 -1.452550 10 1 0 2.273720 1.375558 -0.742043 11 1 0 1.658353 1.219709 0.989555 12 1 0 -2.029525 -0.439101 -1.474163 13 1 0 -2.419371 -1.505679 -0.044390 14 1 0 -1.448029 0.076666 1.491313 15 1 0 -0.446904 1.673763 -1.004190 16 1 0 -0.601047 2.221424 0.715567 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6813209 2.7436053 2.0032245 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 217.8519392262 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_QST2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999429 -0.015380 -0.014750 -0.026226 Ang= -3.87 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723800. 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) = -231.563161180 A.U. after 14 cycles NFock= 14 Conv=0.79D-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 0.011029067 -0.019821995 -0.028049806 2 6 0.025999849 0.019017151 0.035570873 3 6 -0.039055617 0.001083669 0.034833490 4 6 -0.004985637 0.029184027 -0.014169621 5 6 0.012499756 -0.033556243 0.013593990 6 6 0.010760448 0.005113607 -0.040956752 7 1 -0.003280147 0.001426699 0.001077599 8 1 -0.006851348 0.000931793 0.005429094 9 1 0.001558328 -0.000161951 -0.003883949 10 1 -0.016847941 0.003777309 -0.000844200 11 1 0.017159379 0.003857490 -0.005452331 12 1 0.005209970 -0.001746815 -0.005867611 13 1 -0.002998816 -0.001450867 -0.000225000 14 1 -0.001787865 0.000248550 -0.001017157 15 1 -0.010142709 -0.003976476 0.015839708 16 1 0.001733284 -0.003925948 -0.005878326 ------------------------------------------------------------------- Cartesian Forces: Max 0.040956752 RMS 0.015783196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035572111 RMS 0.010002193 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 --- -0.02942 0.00965 0.01124 0.02100 0.02108 Eigenvalues --- 0.02150 0.02438 0.02544 0.02759 0.02956 Eigenvalues --- 0.03077 0.03389 0.03670 0.04789 0.06166 Eigenvalues --- 0.07487 0.09202 0.10000 0.10599 0.11051 Eigenvalues --- 0.11264 0.11879 0.13217 0.13921 0.15774 Eigenvalues --- 0.15868 0.17274 0.21621 0.36030 0.36030 Eigenvalues --- 0.36031 0.36050 0.36063 0.36063 0.36064 Eigenvalues --- 0.36069 0.36367 0.36372 0.40484 0.43176 Eigenvalues --- 0.45396 0.455701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D23 D24 R7 1 0.27903 0.26187 0.24950 0.22933 0.22617 D40 D39 D42 D7 D19 1 0.22463 0.21684 0.17960 0.17836 0.17021 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04377 0.04543 -0.03937 -0.02942 2 R2 -0.63209 0.06629 -0.03082 0.00965 3 R3 0.00209 0.00313 -0.01405 0.01124 4 R4 0.00196 -0.00729 0.00271 0.02100 5 R5 -0.03060 -0.05590 -0.00807 0.02108 6 R6 0.00001 -0.00095 0.00091 0.02150 7 R7 0.65330 0.22617 -0.00268 0.02438 8 R8 -0.00150 0.00059 0.00239 0.02544 9 R9 -0.00076 -0.00273 0.00627 0.02759 10 R10 -0.04808 0.02836 0.00780 0.02956 11 R11 -0.00085 -0.00769 0.00520 0.03077 12 R12 -0.00151 0.00520 0.01381 0.03389 13 R13 0.02615 -0.06664 0.00567 0.03670 14 R14 0.00019 -0.00160 0.01264 0.04789 15 R15 0.00217 -0.00609 0.02296 0.06166 16 R16 0.00193 0.00116 0.01217 0.07487 17 A1 0.09048 0.14131 0.00604 0.09202 18 A2 0.00477 -0.07188 -0.00053 0.10000 19 A3 -0.00807 0.01794 -0.00015 0.10599 20 A4 -0.03192 -0.01730 -0.00548 0.11051 21 A5 0.01116 0.02494 0.01881 0.11264 22 A6 -0.01638 0.00802 -0.00086 0.11879 23 A7 -0.03868 0.03865 -0.00147 0.13217 24 A8 0.01895 -0.03721 -0.00617 0.13921 25 A9 0.02054 0.00073 0.00605 0.15774 26 A10 -0.07628 -0.13761 -0.00526 0.15868 27 A11 -0.00190 0.01853 0.04438 0.17274 28 A12 0.00812 0.03198 0.00952 0.21621 29 A13 0.02856 0.06528 -0.00083 0.36030 30 A14 -0.01181 -0.07063 0.00023 0.36030 31 A15 0.01210 0.01023 -0.00081 0.36031 32 A16 -0.07556 0.14736 -0.00034 0.36050 33 A17 -0.00108 0.00670 -0.00178 0.36063 34 A18 0.02884 -0.02693 -0.00001 0.36063 35 A19 0.00293 0.04775 -0.00042 0.36064 36 A20 -0.00740 -0.06202 -0.00221 0.36069 37 A21 0.00993 0.00012 0.00021 0.36367 38 A22 0.01781 0.02170 -0.00011 0.36372 39 A23 -0.00621 -0.02428 0.01104 0.40484 40 A24 -0.01092 -0.00109 0.01126 0.43176 41 A25 0.09319 -0.05770 -0.00033 0.45396 42 A26 0.00937 -0.12038 -0.04462 0.45570 43 A27 -0.02917 0.05510 0.000001000.00000 44 A28 -0.01104 0.05738 0.000001000.00000 45 A29 -0.00326 0.01579 0.000001000.00000 46 A30 -0.01494 0.00609 0.000001000.00000 47 D1 0.09552 0.09495 0.000001000.00000 48 D2 0.08716 0.08103 0.000001000.00000 49 D3 0.08038 0.14043 0.000001000.00000 50 D4 0.07202 0.12651 0.000001000.00000 51 D5 -0.00018 -0.04000 0.000001000.00000 52 D6 -0.00853 -0.05391 0.000001000.00000 53 D7 0.03746 0.17836 0.000001000.00000 54 D8 0.05712 0.05431 0.000001000.00000 55 D9 0.10316 0.14036 0.000001000.00000 56 D10 -0.05260 0.16356 0.000001000.00000 57 D11 -0.03294 0.03951 0.000001000.00000 58 D12 0.01311 0.12556 0.000001000.00000 59 D13 -0.01119 0.13458 0.000001000.00000 60 D14 0.00847 0.01053 0.000001000.00000 61 D15 0.05451 0.09658 0.000001000.00000 62 D16 0.07696 0.15977 0.000001000.00000 63 D17 0.04667 0.10053 0.000001000.00000 64 D18 -0.01219 -0.08882 0.000001000.00000 65 D19 0.08517 0.17021 0.000001000.00000 66 D20 0.05489 0.11097 0.000001000.00000 67 D21 -0.00397 -0.07838 0.000001000.00000 68 D22 0.00460 0.27903 0.000001000.00000 69 D23 0.05858 0.24950 0.000001000.00000 70 D24 0.10668 0.22933 0.000001000.00000 71 D25 -0.07343 0.16070 0.000001000.00000 72 D26 -0.01945 0.13116 0.000001000.00000 73 D27 0.02865 0.11099 0.000001000.00000 74 D28 -0.03129 0.15824 0.000001000.00000 75 D29 0.02268 0.12870 0.000001000.00000 76 D30 0.07078 0.10853 0.000001000.00000 77 D31 -0.07361 0.07459 0.000001000.00000 78 D32 -0.07927 0.11036 0.000001000.00000 79 D33 0.01932 -0.04334 0.000001000.00000 80 D34 0.01365 -0.00757 0.000001000.00000 81 D35 -0.03590 0.09825 0.000001000.00000 82 D36 -0.04157 0.13402 0.000001000.00000 83 D37 -0.07685 0.26187 0.000001000.00000 84 D38 0.00823 0.02719 0.000001000.00000 85 D39 -0.06536 0.21684 0.000001000.00000 86 D40 -0.07089 0.22463 0.000001000.00000 87 D41 0.01419 -0.01005 0.000001000.00000 88 D42 -0.05940 0.17960 0.000001000.00000 RFO step: Lambda0=2.731623797D-02 Lambda=-4.93207142D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.801 Iteration 1 RMS(Cart)= 0.10459785 RMS(Int)= 0.00890703 Iteration 2 RMS(Cart)= 0.01230384 RMS(Int)= 0.00129856 Iteration 3 RMS(Cart)= 0.00004497 RMS(Int)= 0.00129806 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00129806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57159 -0.03020 0.00000 -0.01670 -0.01608 2.55551 R2 6.16030 -0.00244 0.00000 0.03775 0.03762 6.19792 R3 2.03113 -0.00191 0.00000 -0.00143 -0.00143 2.02970 R4 2.02721 0.00088 0.00000 -0.00429 -0.00429 2.02293 R5 2.65835 0.02729 0.00000 -0.00019 0.00184 2.66019 R6 2.03486 0.00015 0.00000 -0.00083 -0.00083 2.03403 R7 7.43476 -0.03557 0.00000 -0.26212 -0.26432 7.17044 R8 2.03284 -0.00057 0.00000 -0.00063 -0.00063 2.03221 R9 2.02172 -0.00057 0.00000 -0.00356 -0.00356 2.01815 R10 2.57070 -0.01065 0.00000 0.00064 0.00313 2.57384 R11 2.02404 0.00104 0.00000 -0.00431 -0.00431 2.01973 R12 2.03321 -0.00192 0.00000 0.00057 0.00057 2.03377 R13 2.69008 0.02446 0.00000 -0.01425 -0.01307 2.67701 R14 2.03000 -0.00015 0.00000 -0.00255 -0.00255 2.02745 R15 2.02171 0.00018 0.00000 -0.00465 -0.00465 2.01706 R16 2.03544 -0.00096 0.00000 -0.00023 -0.00023 2.03521 A1 1.01003 -0.02443 0.00000 -0.02668 -0.02671 0.98332 A2 2.09457 0.01577 0.00000 0.02158 0.02130 2.11587 A3 2.11261 -0.00791 0.00000 -0.01828 -0.01771 2.09490 A4 2.29946 0.00941 0.00000 0.01466 0.01245 2.31191 A5 1.64416 -0.00031 0.00000 0.01037 0.01216 1.65631 A6 2.03947 -0.00392 0.00000 -0.00577 -0.00600 2.03348 A7 2.21740 -0.00526 0.00000 0.00003 0.00053 2.21793 A8 2.02826 0.00554 0.00000 -0.00324 -0.00392 2.02434 A9 2.02417 -0.00047 0.00000 0.00237 0.00263 2.02680 A10 0.96395 0.01525 0.00000 -0.02570 -0.02251 0.94144 A11 1.97256 -0.00484 0.00000 0.02308 0.02221 1.99477 A12 2.18533 0.00054 0.00000 0.00033 -0.00131 2.18402 A13 2.23637 -0.00849 0.00000 0.00895 0.01008 2.24645 A14 1.77641 0.00350 0.00000 -0.02867 -0.03087 1.74554 A15 2.06887 0.00069 0.00000 -0.00135 -0.00146 2.06741 A16 0.81660 -0.02521 0.00000 0.01291 0.01448 0.83108 A17 1.68480 0.00051 0.00000 0.00539 0.00594 1.69074 A18 2.31659 0.00950 0.00000 -0.00377 -0.00478 2.31181 A19 2.14548 -0.01405 0.00000 -0.02986 -0.02970 2.11578 A20 2.09798 0.01901 0.00000 0.03528 0.03457 2.13255 A21 2.03360 -0.00365 0.00000 -0.00881 -0.00875 2.02486 A22 2.15462 0.00570 0.00000 0.03219 0.03491 2.18953 A23 2.06315 -0.00043 0.00000 -0.01879 -0.02022 2.04293 A24 2.05904 -0.00507 0.00000 -0.01576 -0.01716 2.04187 A25 1.07410 0.00650 0.00000 -0.04895 -0.04592 1.02818 A26 1.82836 0.00799 0.00000 -0.04077 -0.04132 1.78704 A27 2.19229 -0.00834 0.00000 0.01753 0.01693 2.20922 A28 2.18010 -0.00422 0.00000 -0.00669 -0.00950 2.17060 A29 2.00128 -0.00109 0.00000 0.03286 0.03167 2.03296 A30 2.00834 0.00101 0.00000 0.00942 0.00934 2.01768 D1 0.97837 -0.00884 0.00000 0.00299 0.00718 0.98556 D2 -1.98015 -0.00759 0.00000 0.00854 0.01205 -1.96810 D3 3.12591 -0.01016 0.00000 0.00525 0.00657 3.13248 D4 0.16739 -0.00891 0.00000 0.01079 0.01144 0.17882 D5 -0.31178 0.00478 0.00000 -0.00541 -0.00383 -0.31561 D6 3.01289 0.00603 0.00000 0.00013 0.00104 3.01392 D7 2.76117 -0.00053 0.00000 0.12756 0.12804 2.88921 D8 0.63132 0.00825 0.00000 0.11443 0.11379 0.74510 D9 -1.75428 0.00552 0.00000 0.13252 0.13338 -1.62090 D10 0.95715 0.00010 0.00000 0.12400 0.12405 1.08120 D11 -1.17270 0.00888 0.00000 0.11088 0.10980 -1.06291 D12 2.72488 0.00615 0.00000 0.12897 0.12939 2.85427 D13 -1.35147 -0.00172 0.00000 0.10681 0.10630 -1.24517 D14 2.80186 0.00706 0.00000 0.09368 0.09204 2.89391 D15 0.41627 0.00433 0.00000 0.11177 0.11164 0.52790 D16 -1.24371 -0.00885 0.00000 0.08399 0.08592 -1.15779 D17 2.91971 -0.00230 0.00000 0.08775 0.08787 3.00758 D18 0.14029 0.00884 0.00000 0.01932 0.02063 0.16092 D19 1.71518 -0.00955 0.00000 0.07795 0.08046 1.79564 D20 -0.40458 -0.00300 0.00000 0.08171 0.08241 -0.32218 D21 3.09918 0.00814 0.00000 0.01328 0.01516 3.11434 D22 2.52015 0.00324 0.00000 0.23258 0.23188 2.75203 D23 -1.49367 -0.00249 0.00000 0.17303 0.17295 -1.32072 D24 0.87740 0.00243 0.00000 0.16109 0.16087 1.03828 D25 -2.13201 0.01319 0.00000 0.24058 0.24028 -1.89173 D26 0.13736 0.00746 0.00000 0.18103 0.18135 0.31871 D27 2.50843 0.01238 0.00000 0.16909 0.16928 2.67770 D28 0.34015 0.00853 0.00000 0.20616 0.20461 0.54476 D29 2.60952 0.00280 0.00000 0.14661 0.14568 2.75519 D30 -1.30260 0.00772 0.00000 0.13467 0.13360 -1.16900 D31 0.88979 -0.00423 0.00000 0.04283 0.04277 0.93256 D32 -2.12803 -0.00578 0.00000 0.06698 0.06645 -2.06158 D33 -0.24487 0.00510 0.00000 -0.02165 -0.02104 -0.26591 D34 3.02049 0.00355 0.00000 0.00249 0.00264 3.02313 D35 3.01966 -0.00779 0.00000 0.01267 0.01360 3.03325 D36 0.00184 -0.00934 0.00000 0.03682 0.03728 0.03911 D37 -1.49122 -0.01335 0.00000 0.15893 0.15789 -1.33333 D38 0.05462 0.00437 0.00000 0.07313 0.07380 0.12842 D39 2.72067 -0.00555 0.00000 0.16175 0.16107 2.88174 D40 1.52687 -0.01150 0.00000 0.13462 0.13402 1.66089 D41 3.07271 0.00622 0.00000 0.04883 0.04993 3.12264 D42 -0.54442 -0.00370 0.00000 0.13745 0.13720 -0.40723 Item Value Threshold Converged? Maximum Force 0.035572 0.000450 NO RMS Force 0.010002 0.000300 NO Maximum Displacement 0.401642 0.001800 NO RMS Displacement 0.111487 0.001200 NO Predicted change in Energy=-1.494485D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684284 1.230920 0.410442 2 6 0 -1.191307 0.540984 -0.636301 3 6 0 -2.074355 1.021435 -1.621714 4 6 0 -2.866314 0.578358 2.062603 5 6 0 -3.420313 1.356299 1.091530 6 6 0 -3.896459 0.893649 -0.159882 7 1 0 -0.020122 0.765740 1.114806 8 1 0 -0.702496 2.301243 0.405881 9 1 0 -1.030865 -0.523254 -0.621836 10 1 0 -2.245910 0.337322 -2.433530 11 1 0 -2.354454 2.043973 -1.750175 12 1 0 -2.966831 -0.485549 2.044767 13 1 0 -2.432605 0.996652 2.954339 14 1 0 -3.375450 2.418891 1.232821 15 1 0 -3.973923 -0.135566 -0.431962 16 1 0 -4.524307 1.570277 -0.714748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352316 0.000000 3 C 2.471000 1.407709 0.000000 4 C 2.813668 3.176654 3.794431 0.000000 5 C 2.822314 2.935747 3.047200 1.362017 0.000000 6 C 3.279801 2.769331 2.339518 2.469827 1.416612 7 H 1.074073 2.118624 3.431297 3.005702 3.451174 8 H 1.070487 2.103234 2.762435 3.224154 2.957966 9 H 2.064666 1.076361 2.115346 3.433459 3.489671 10 H 3.365319 2.093728 1.075401 4.545131 3.852737 11 H 2.849349 2.202862 1.067961 4.116710 3.111950 12 H 3.290488 3.375557 4.063323 1.068795 2.122902 13 H 3.095629 3.826376 4.590121 1.076227 2.138918 14 H 3.054498 3.433750 3.434254 2.082142 1.072883 15 H 3.660417 2.870962 2.522403 2.821231 2.202991 16 H 4.015843 3.489196 2.669472 3.383271 2.127728 6 7 8 9 10 6 C 0.000000 7 H 4.082546 0.000000 8 H 3.535931 1.823726 0.000000 9 H 3.229960 2.387265 3.023542 0.000000 10 H 2.864138 4.210506 3.781715 2.345028 0.000000 11 H 2.496008 3.910384 2.728320 3.100917 1.841579 12 H 2.761679 3.333714 3.947071 3.295476 4.609987 13 H 3.442651 3.042577 3.345127 4.130861 5.431270 14 H 2.130126 3.742334 2.800421 4.194407 4.364736 15 H 1.067385 4.340206 4.164402 2.974549 2.686247 16 H 1.076984 4.927701 4.049242 4.073774 3.108935 11 12 13 14 15 11 H 0.000000 12 H 4.601638 0.000000 13 H 4.820315 1.819242 0.000000 14 H 3.175100 3.043353 2.423910 0.000000 15 H 3.018402 2.696462 3.889037 3.107237 0.000000 16 H 2.450461 3.777178 4.262213 2.415170 1.814604 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 0.775003 -1.488569 0.344027 2 6 0 1.346776 -0.493425 -0.371180 3 6 0 1.645013 0.808368 0.073833 4 6 0 -1.825059 -0.667028 -0.349859 5 6 0 -1.351971 0.365645 0.401716 6 6 0 -0.596295 1.459348 -0.087730 7 1 0 0.581528 -2.449598 -0.094863 8 1 0 0.761190 -1.440111 1.413327 9 1 0 1.433945 -0.663872 -1.430378 10 1 0 2.216491 1.394303 -0.623720 11 1 0 1.582961 1.140934 1.086794 12 1 0 -1.860978 -0.605223 -1.416260 13 1 0 -2.310021 -1.521150 0.090085 14 1 0 -1.449105 0.278641 1.466645 15 1 0 -0.410891 1.648964 -1.121646 16 1 0 -0.505922 2.311078 0.565174 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5757063 3.0109979 2.0873738 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 220.4313811196 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_QST2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 0.010253 0.007801 0.007569 Ang= 1.71 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724030. 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) = -231.578631834 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009776071 -0.009372247 -0.017527111 2 6 0.020096903 0.006360654 0.017297748 3 6 -0.037979085 -0.009858554 0.038398504 4 6 -0.007272521 0.019638122 -0.018895886 5 6 0.005655825 -0.018783763 0.014876693 6 6 0.022098524 0.010001446 -0.033372340 7 1 -0.002733003 -0.000074569 -0.000010367 8 1 -0.005881571 0.002854775 0.006578859 9 1 0.000982498 -0.000624385 -0.004788904 10 1 -0.010317061 0.005707608 -0.001270141 11 1 0.015137520 0.004781244 -0.004949440 12 1 0.005772421 -0.004198015 -0.004321055 13 1 -0.003320197 0.001087258 -0.002666109 14 1 -0.002370625 0.002279423 -0.000864049 15 1 -0.008654325 -0.005217269 0.011890344 16 1 -0.000991374 -0.004581729 -0.000376747 ------------------------------------------------------------------- Cartesian Forces: Max 0.038398504 RMS 0.013112543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031445703 RMS 0.007469096 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 --- -0.01659 0.00324 0.01059 0.02059 0.02104 Eigenvalues --- 0.02222 0.02463 0.02550 0.02635 0.02942 Eigenvalues --- 0.03014 0.03313 0.03551 0.04614 0.06011 Eigenvalues --- 0.07563 0.09196 0.09849 0.10442 0.11160 Eigenvalues --- 0.11370 0.12114 0.13373 0.13789 0.15775 Eigenvalues --- 0.15838 0.16956 0.21683 0.36030 0.36030 Eigenvalues --- 0.36031 0.36054 0.36062 0.36063 0.36064 Eigenvalues --- 0.36072 0.36367 0.36374 0.40496 0.43381 Eigenvalues --- 0.45360 0.454641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D23 D22 D24 D37 1 0.29471 0.28021 0.26985 0.26979 0.24881 D40 D7 D19 D10 D16 1 0.21630 0.18776 0.18737 0.17880 0.17107 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04346 0.04255 -0.02942 -0.01659 2 R2 -0.63797 0.01067 -0.03896 0.00324 3 R3 0.00204 0.00092 -0.00271 0.01059 4 R4 0.00196 -0.00198 0.00658 0.02059 5 R5 -0.03172 -0.03779 -0.00044 0.02104 6 R6 0.00003 0.00050 0.00063 0.02222 7 R7 0.66001 0.29471 -0.00009 0.02463 8 R8 -0.00151 -0.00124 0.00083 0.02550 9 R9 -0.00079 0.00006 0.00728 0.02635 10 R10 -0.04512 0.02430 0.00118 0.02942 11 R11 -0.00083 -0.00085 0.00455 0.03014 12 R12 -0.00156 -0.00012 0.00904 0.03313 13 R13 0.02986 -0.05470 0.00378 0.03551 14 R14 0.00023 0.00303 0.00881 0.04614 15 R15 0.00214 -0.00095 0.01502 0.06011 16 R16 0.00188 -0.00301 0.00215 0.07563 17 A1 0.08806 0.13291 0.00720 0.09196 18 A2 0.00317 -0.06602 0.00163 0.09849 19 A3 -0.00669 0.01635 0.00362 0.10442 20 A4 -0.02989 0.00039 0.00536 0.11160 21 A5 0.01003 0.02199 0.01016 0.11370 22 A6 -0.01572 0.00073 -0.00172 0.12114 23 A7 -0.02638 0.04039 -0.00313 0.13373 24 A8 0.01341 -0.02822 -0.00671 0.13789 25 A9 0.01373 -0.00916 0.00172 0.15775 26 A10 -0.07219 -0.10581 -0.00321 0.15838 27 A11 -0.00475 -0.00546 0.03268 0.16956 28 A12 0.00584 0.03236 0.00130 0.21683 29 A13 0.02550 0.08455 -0.00110 0.36030 30 A14 -0.00837 -0.07807 0.00001 0.36030 31 A15 0.01283 0.01089 -0.00057 0.36031 32 A16 -0.07518 0.13204 0.00196 0.36054 33 A17 -0.00311 -0.00902 -0.00236 0.36062 34 A18 0.02776 0.00134 -0.00013 0.36063 35 A19 0.00548 0.04866 -0.00029 0.36064 36 A20 -0.00997 -0.06603 -0.00552 0.36072 37 A21 0.01170 0.00053 -0.00005 0.36367 38 A22 0.01017 0.02799 0.00231 0.36374 39 A23 -0.00326 -0.01958 0.00648 0.40496 40 A24 -0.00618 -0.01211 0.00201 0.43381 41 A25 0.08945 -0.01037 -0.02304 0.45360 42 A26 0.00841 -0.12666 0.00558 0.45464 43 A27 -0.02752 0.06801 0.000001000.00000 44 A28 -0.00812 0.05576 0.000001000.00000 45 A29 -0.00024 -0.00985 0.000001000.00000 46 A30 -0.01501 0.00074 0.000001000.00000 47 D1 0.08752 0.09506 0.000001000.00000 48 D2 0.08055 0.07701 0.000001000.00000 49 D3 0.07488 0.16057 0.000001000.00000 50 D4 0.06791 0.14252 0.000001000.00000 51 D5 -0.00157 -0.02673 0.000001000.00000 52 D6 -0.00854 -0.04478 0.000001000.00000 53 D7 0.02380 0.18776 0.000001000.00000 54 D8 0.04962 0.04799 0.000001000.00000 55 D9 0.09294 0.13658 0.000001000.00000 56 D10 -0.06334 0.17880 0.000001000.00000 57 D11 -0.03752 0.03903 0.000001000.00000 58 D12 0.00579 0.12762 0.000001000.00000 59 D13 -0.02118 0.14776 0.000001000.00000 60 D14 0.00464 0.00800 0.000001000.00000 61 D15 0.04795 0.09659 0.000001000.00000 62 D16 0.07200 0.17107 0.000001000.00000 63 D17 0.04378 0.07207 0.000001000.00000 64 D18 -0.01232 -0.07596 0.000001000.00000 65 D19 0.07895 0.18737 0.000001000.00000 66 D20 0.05072 0.08837 0.000001000.00000 67 D21 -0.00538 -0.05966 0.000001000.00000 68 D22 -0.00128 0.26985 0.000001000.00000 69 D23 0.04969 0.28021 0.000001000.00000 70 D24 0.09591 0.26979 0.000001000.00000 71 D25 -0.07975 0.12517 0.000001000.00000 72 D26 -0.02877 0.13554 0.000001000.00000 73 D27 0.01745 0.12511 0.000001000.00000 74 D28 -0.03823 0.13430 0.000001000.00000 75 D29 0.01274 0.14467 0.000001000.00000 76 D30 0.05897 0.13424 0.000001000.00000 77 D31 -0.07010 0.02646 0.000001000.00000 78 D32 -0.07552 0.05842 0.000001000.00000 79 D33 0.01754 -0.03211 0.000001000.00000 80 D34 0.01212 -0.00016 0.000001000.00000 81 D35 -0.03992 0.09951 0.000001000.00000 82 D36 -0.04534 0.13146 0.000001000.00000 83 D37 -0.07836 0.24881 0.000001000.00000 84 D38 0.00631 0.02694 0.000001000.00000 85 D39 -0.06708 0.16612 0.000001000.00000 86 D40 -0.07273 0.21630 0.000001000.00000 87 D41 0.01194 -0.00556 0.000001000.00000 88 D42 -0.06145 0.13361 0.000001000.00000 RFO step: Lambda0=2.227462644D-02 Lambda=-4.53403007D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.723 Iteration 1 RMS(Cart)= 0.10896117 RMS(Int)= 0.00700069 Iteration 2 RMS(Cart)= 0.00905397 RMS(Int)= 0.00097287 Iteration 3 RMS(Cart)= 0.00002167 RMS(Int)= 0.00097268 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00097268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55551 -0.01239 0.00000 0.00866 0.00871 2.56422 R2 6.19792 -0.00392 0.00000 -0.05625 -0.05624 6.14169 R3 2.02970 -0.00166 0.00000 -0.00348 -0.00348 2.02622 R4 2.02293 0.00293 0.00000 0.00571 0.00571 2.02864 R5 2.66019 0.01657 0.00000 0.00181 0.00282 2.66300 R6 2.03403 0.00070 0.00000 0.00192 0.00192 2.03594 R7 7.17044 -0.03145 0.00000 -0.24577 -0.24672 6.92372 R8 2.03221 -0.00103 0.00000 -0.00364 -0.00364 2.02858 R9 2.01815 0.00120 0.00000 0.00302 0.00302 2.02117 R10 2.57384 -0.00970 0.00000 -0.00317 -0.00198 2.57186 R11 2.01973 0.00371 0.00000 0.00868 0.00868 2.02841 R12 2.03377 -0.00312 0.00000 -0.00786 -0.00786 2.02592 R13 2.67701 0.01377 0.00000 -0.01867 -0.01844 2.65857 R14 2.02745 0.00204 0.00000 0.00704 0.00704 2.03449 R15 2.01706 0.00263 0.00000 0.00588 0.00588 2.02295 R16 2.03521 -0.00211 0.00000 -0.00722 -0.00722 2.02798 A1 0.98332 -0.01878 0.00000 -0.02526 -0.02560 0.95773 A2 2.11587 0.01096 0.00000 0.00576 0.00599 2.12187 A3 2.09490 -0.00428 0.00000 0.00493 0.00532 2.10021 A4 2.31191 0.00867 0.00000 0.04140 0.03944 2.35134 A5 1.65631 -0.00160 0.00000 -0.00612 -0.00417 1.65215 A6 2.03348 -0.00327 0.00000 -0.01242 -0.01285 2.02062 A7 2.21793 -0.00371 0.00000 0.00836 0.00964 2.22756 A8 2.02434 0.00588 0.00000 0.00822 0.00713 2.03147 A9 2.02680 -0.00248 0.00000 -0.01872 -0.01891 2.00789 A10 0.94144 0.01489 0.00000 0.01157 0.01424 0.95568 A11 1.99477 -0.00428 0.00000 -0.00128 -0.00209 1.99268 A12 2.18402 0.00035 0.00000 -0.00124 -0.00148 2.18254 A13 2.24645 -0.00467 0.00000 0.04994 0.05146 2.29791 A14 1.74554 0.00092 0.00000 -0.04273 -0.04494 1.70060 A15 2.06741 0.00067 0.00000 0.00003 0.00071 2.06811 A16 0.83108 -0.01716 0.00000 0.01977 0.01888 0.84996 A17 1.69074 -0.00166 0.00000 -0.02365 -0.02304 1.66771 A18 2.31181 0.00810 0.00000 0.02632 0.02629 2.33810 A19 2.11578 -0.00815 0.00000 0.00063 0.00111 2.11689 A20 2.13255 0.01139 0.00000 -0.00031 -0.00083 2.13172 A21 2.02486 -0.00190 0.00000 -0.00275 -0.00280 2.02206 A22 2.18953 0.00180 0.00000 0.02696 0.02671 2.21624 A23 2.04293 0.00186 0.00000 -0.00720 -0.00745 2.03548 A24 2.04187 -0.00370 0.00000 -0.02442 -0.02445 2.01742 A25 1.02818 0.00899 0.00000 0.01509 0.01607 1.04425 A26 1.78704 0.00305 0.00000 -0.06794 -0.06828 1.71876 A27 2.20922 -0.00355 0.00000 0.06365 0.06434 2.27356 A28 2.17060 -0.00240 0.00000 0.00152 0.00076 2.17136 A29 2.03296 -0.00298 0.00000 -0.00783 -0.00808 2.02488 A30 2.01768 0.00136 0.00000 0.00636 0.00711 2.02479 D1 0.98556 -0.01028 0.00000 -0.03444 -0.03157 0.95398 D2 -1.96810 -0.00812 0.00000 -0.01833 -0.01572 -1.98382 D3 3.13248 -0.00941 0.00000 0.00709 0.00795 3.14043 D4 0.17882 -0.00725 0.00000 0.02320 0.02380 0.20263 D5 -0.31561 0.00310 0.00000 -0.00168 -0.00015 -0.31576 D6 3.01392 0.00525 0.00000 0.01443 0.01570 3.02962 D7 2.88921 -0.00148 0.00000 0.12709 0.12558 3.01479 D8 0.74510 0.00424 0.00000 0.08811 0.08723 0.83233 D9 -1.62090 0.00190 0.00000 0.09677 0.09670 -1.52419 D10 1.08120 0.00149 0.00000 0.15775 0.15705 1.23825 D11 -1.06291 0.00721 0.00000 0.11877 0.11870 -0.94421 D12 2.85427 0.00487 0.00000 0.12743 0.12818 2.98245 D13 -1.24517 0.00060 0.00000 0.14613 0.14459 -1.10058 D14 2.89391 0.00633 0.00000 0.10716 0.10624 3.00014 D15 0.52790 0.00398 0.00000 0.11581 0.11571 0.64362 D16 -1.15779 -0.00556 0.00000 0.11574 0.11785 -1.03993 D17 3.00758 -0.00350 0.00000 0.05209 0.05228 3.05986 D18 0.16092 0.00916 0.00000 0.06174 0.06309 0.22401 D19 1.79564 -0.00694 0.00000 0.10212 0.10456 1.90020 D20 -0.32218 -0.00488 0.00000 0.03847 0.03899 -0.28319 D21 3.11434 0.00777 0.00000 0.04812 0.04980 -3.11904 D22 2.75203 -0.00008 0.00000 0.20380 0.20315 2.95518 D23 -1.32072 -0.00112 0.00000 0.21905 0.21852 -1.10219 D24 1.03828 0.00205 0.00000 0.20941 0.20922 1.24749 D25 -1.89173 0.00810 0.00000 0.17696 0.17699 -1.71474 D26 0.31871 0.00706 0.00000 0.19221 0.19236 0.51107 D27 2.67770 0.01023 0.00000 0.18257 0.18305 2.86076 D28 0.54476 0.00493 0.00000 0.17595 0.17481 0.71957 D29 2.75519 0.00389 0.00000 0.19120 0.19018 2.94538 D30 -1.16900 0.00707 0.00000 0.18156 0.18087 -0.98812 D31 0.93256 -0.00745 0.00000 -0.04086 -0.04045 0.89212 D32 -2.06158 -0.00684 0.00000 0.00001 0.00045 -2.06113 D33 -0.26591 0.00272 0.00000 -0.02009 -0.01949 -0.28540 D34 3.02313 0.00333 0.00000 0.02078 0.02141 3.04454 D35 3.03325 -0.00755 0.00000 -0.00080 -0.00070 3.03256 D36 0.03911 -0.00694 0.00000 0.04007 0.04020 0.07931 D37 -1.33333 -0.00670 0.00000 0.19479 0.19485 -1.13848 D38 0.12842 0.00595 0.00000 0.11070 0.11122 0.23964 D39 2.88174 -0.00586 0.00000 0.11205 0.11200 2.99373 D40 1.66089 -0.00689 0.00000 0.15525 0.15555 1.81644 D41 3.12264 0.00576 0.00000 0.07116 0.07192 -3.08862 D42 -0.40723 -0.00605 0.00000 0.07251 0.07269 -0.33453 Item Value Threshold Converged? Maximum Force 0.031446 0.000450 NO RMS Force 0.007469 0.000300 NO Maximum Displacement 0.450228 0.001800 NO RMS Displacement 0.113452 0.001200 NO Predicted change in Energy=-1.615926D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705350 1.116640 0.476324 2 6 0 -1.221425 0.518229 -0.626769 3 6 0 -2.116041 1.069534 -1.565688 4 6 0 -2.781419 0.687010 2.016897 5 6 0 -3.455583 1.360057 1.044918 6 6 0 -3.873482 0.855054 -0.199900 7 1 0 -0.028237 0.602045 1.129307 8 1 0 -0.724616 2.185676 0.572311 9 1 0 -1.074003 -0.545946 -0.707594 10 1 0 -2.324350 0.430100 -2.402398 11 1 0 -2.363563 2.107221 -1.642451 12 1 0 -2.728581 -0.385074 2.018455 13 1 0 -2.414158 1.174491 2.898267 14 1 0 -3.539141 2.426582 1.165838 15 1 0 -3.895181 -0.184477 -0.454590 16 1 0 -4.514867 1.494229 -0.775886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356924 0.000000 3 C 2.482354 1.409200 0.000000 4 C 2.620689 3.074254 3.663873 0.000000 5 C 2.818924 2.914562 2.948565 1.360968 0.000000 6 C 3.250041 2.707227 2.236062 2.476899 1.406854 7 H 1.072230 2.124741 3.440998 2.893968 3.511183 8 H 1.073509 2.113052 2.784399 2.926307 2.891917 9 H 2.074069 1.077375 2.105219 3.443588 3.517964 10 H 3.373358 2.092145 1.073477 4.450290 3.745463 11 H 2.867077 2.204764 1.069558 3.947459 2.995448 12 H 2.954112 3.175640 3.916270 1.073387 2.126450 13 H 2.964655 3.778779 4.475129 1.072069 2.133988 14 H 3.197147 3.496721 3.365713 2.079557 1.076606 15 H 3.568547 2.769913 2.443854 2.847490 2.197124 16 H 4.027782 3.438252 2.560960 3.384683 2.110785 6 7 8 9 10 6 C 0.000000 7 H 4.076361 0.000000 8 H 3.504600 1.817436 0.000000 9 H 3.171378 2.405351 3.036773 0.000000 10 H 2.726058 4.215998 3.806585 2.321292 0.000000 11 H 2.434898 3.924531 2.756352 3.094547 1.841682 12 H 2.787440 3.009460 3.565946 3.192938 4.513520 13 H 3.439521 3.024820 3.047478 4.214043 5.353433 14 H 2.108726 3.956857 2.886497 4.292154 4.265439 15 H 1.070497 4.252129 4.089577 2.855471 2.576660 16 H 1.073163 4.955361 4.081879 4.000816 2.928528 11 12 13 14 15 11 H 0.000000 12 H 4.443761 0.000000 13 H 4.635803 1.818014 0.000000 14 H 3.061121 3.047848 2.415498 0.000000 15 H 3.001458 2.741742 3.909204 3.093571 0.000000 16 H 2.398917 3.811948 4.244363 2.364660 1.818048 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 0.658192 -1.526363 0.297915 2 6 0 1.323564 -0.522569 -0.327321 3 6 0 1.592172 0.769804 0.166099 4 6 0 -1.747041 -0.667519 -0.289668 5 6 0 -1.335480 0.466057 0.341091 6 6 0 -0.502167 1.471155 -0.182936 7 1 0 0.507454 -2.478182 -0.172186 8 1 0 0.519002 -1.504111 1.362130 9 1 0 1.520134 -0.659685 -1.377700 10 1 0 2.205685 1.368346 -0.480200 11 1 0 1.473523 1.075556 1.184133 12 1 0 -1.670765 -0.771572 -1.355273 13 1 0 -2.303813 -1.431466 0.216020 14 1 0 -1.530627 0.528030 1.398048 15 1 0 -0.254243 1.571964 -1.219437 16 1 0 -0.401788 2.357724 0.413385 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5372702 3.2554642 2.1627157 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 222.9624250230 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_QST2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999718 0.010234 0.015368 0.014963 Ang= 2.72 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724228. 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) = -231.594064563 A.U. after 14 cycles NFock= 14 Conv=0.24D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002304861 -0.001915207 -0.016122558 2 6 0.020533592 0.002875891 0.012455455 3 6 -0.034478664 -0.009595503 0.042043936 4 6 -0.005447258 0.005872708 -0.022108656 5 6 0.004840744 -0.004012543 0.016512664 6 6 0.024054859 0.004491858 -0.033509785 7 1 -0.001920477 -0.002020557 0.000445914 8 1 -0.003988804 -0.000449185 0.003968774 9 1 0.002328494 0.000306017 -0.003114036 10 1 -0.008506695 0.005915853 -0.002887583 11 1 0.015409179 0.003540200 -0.005462025 12 1 0.003708880 0.000364098 -0.002962010 13 1 -0.001807995 0.002088851 -0.000367187 14 1 -0.002472262 0.000123453 0.000547877 15 1 -0.009537027 -0.003012989 0.011683215 16 1 -0.005021426 -0.004572943 -0.001123994 ------------------------------------------------------------------- Cartesian Forces: Max 0.042043936 RMS 0.012298971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029627820 RMS 0.006377928 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 --- -0.01011 0.00401 0.01003 0.02030 0.02110 Eigenvalues --- 0.02236 0.02415 0.02492 0.02556 0.02837 Eigenvalues --- 0.02931 0.03204 0.03472 0.04554 0.05754 Eigenvalues --- 0.07392 0.09149 0.09679 0.10146 0.11451 Eigenvalues --- 0.11732 0.12270 0.13450 0.13790 0.15752 Eigenvalues --- 0.15770 0.17161 0.21593 0.36030 0.36030 Eigenvalues --- 0.36031 0.36055 0.36062 0.36063 0.36064 Eigenvalues --- 0.36087 0.36367 0.36375 0.40602 0.43669 Eigenvalues --- 0.45374 0.455211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D24 D22 D23 D3 1 0.48899 0.25707 0.25440 0.24210 0.20260 D7 D37 D40 D19 D4 1 0.18336 0.17690 0.17445 0.17354 0.16567 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.04318 0.03115 -0.03262 -0.01011 2 R2 -0.64200 0.03143 -0.03296 0.00401 3 R3 0.00207 0.00234 -0.00095 0.01003 4 R4 0.00173 -0.00458 0.00511 0.02030 5 R5 -0.03337 -0.02766 -0.00023 0.02110 6 R6 -0.00002 0.00022 0.00066 0.02236 7 R7 0.66620 0.48899 -0.00015 0.02415 8 R8 -0.00146 0.00042 0.00391 0.02492 9 R9 -0.00097 -0.00072 -0.00339 0.02556 10 R10 -0.04225 0.02585 0.00147 0.02837 11 R11 -0.00115 -0.00461 0.00327 0.02931 12 R12 -0.00139 0.00274 0.00749 0.03204 13 R13 0.03235 -0.03494 0.00181 0.03472 14 R14 0.00002 0.00150 0.00779 0.04554 15 R15 0.00187 -0.00284 0.01184 0.05754 16 R16 0.00202 0.00026 0.00200 0.07392 17 A1 0.08723 0.14514 0.00541 0.09149 18 A2 -0.00043 -0.06006 0.00272 0.09679 19 A3 -0.00474 -0.00491 0.00431 0.10146 20 A4 -0.02596 -0.00242 0.00683 0.11451 21 A5 0.00563 0.03568 0.00290 0.11732 22 A6 -0.01406 0.00203 -0.00100 0.12270 23 A7 -0.01720 0.02796 -0.00284 0.13450 24 A8 0.00976 -0.02483 -0.00300 0.13790 25 A9 0.00825 0.00289 0.00141 0.15752 26 A10 -0.07101 -0.09669 -0.00229 0.15770 27 A11 -0.00326 -0.00675 0.01870 0.17161 28 A12 0.00466 0.03292 -0.00608 0.21593 29 A13 0.01887 0.08052 0.00002 0.36030 30 A14 -0.00350 -0.07353 0.00002 0.36030 31 A15 0.01325 0.01142 0.00035 0.36031 32 A16 -0.07452 0.11681 0.00023 0.36055 33 A17 0.00025 -0.00105 -0.00031 0.36062 34 A18 0.02244 0.01246 0.00012 0.36063 35 A19 0.00448 0.03548 0.00054 0.36064 36 A20 -0.00845 -0.05874 0.00050 0.36087 37 A21 0.01227 0.00166 0.00011 0.36367 38 A22 0.00407 0.01585 0.00041 0.36375 39 A23 -0.00223 -0.01179 0.00873 0.40602 40 A24 -0.00094 -0.00421 0.00283 0.43669 41 A25 0.08462 0.00727 -0.02167 0.45374 42 A26 0.00571 -0.11406 -0.00455 0.45521 43 A27 -0.02344 0.06304 0.000001000.00000 44 A28 -0.00656 0.05041 0.000001000.00000 45 A29 -0.00054 -0.00597 0.000001000.00000 46 A30 -0.01565 -0.00551 0.000001000.00000 47 D1 0.08047 0.14294 0.000001000.00000 48 D2 0.07419 0.10601 0.000001000.00000 49 D3 0.07049 0.20260 0.000001000.00000 50 D4 0.06421 0.16567 0.000001000.00000 51 D5 -0.00470 -0.03495 0.000001000.00000 52 D6 -0.01099 -0.07187 0.000001000.00000 53 D7 0.01544 0.18336 0.000001000.00000 54 D8 0.04573 0.05653 0.000001000.00000 55 D9 0.08919 0.15277 0.000001000.00000 56 D10 -0.07265 0.14654 0.000001000.00000 57 D11 -0.04237 0.01971 0.000001000.00000 58 D12 0.00110 0.11594 0.000001000.00000 59 D13 -0.02822 0.09361 0.000001000.00000 60 D14 0.00207 -0.03322 0.000001000.00000 61 D15 0.04553 0.06301 0.000001000.00000 62 D16 0.06333 0.13985 0.000001000.00000 63 D17 0.04211 0.04250 0.000001000.00000 64 D18 -0.01476 -0.09906 0.000001000.00000 65 D19 0.06974 0.17354 0.000001000.00000 66 D20 0.04852 0.07620 0.000001000.00000 67 D21 -0.00835 -0.06537 0.000001000.00000 68 D22 -0.00555 0.25440 0.000001000.00000 69 D23 0.04181 0.24210 0.000001000.00000 70 D24 0.08826 0.25707 0.000001000.00000 71 D25 -0.08416 0.10720 0.000001000.00000 72 D26 -0.03680 0.09490 0.000001000.00000 73 D27 0.00965 0.10986 0.000001000.00000 74 D28 -0.04186 0.11611 0.000001000.00000 75 D29 0.00549 0.10382 0.000001000.00000 76 D30 0.05194 0.11878 0.000001000.00000 77 D31 -0.06294 0.05051 0.000001000.00000 78 D32 -0.06872 0.05225 0.000001000.00000 79 D33 0.01823 -0.02447 0.000001000.00000 80 D34 0.01246 -0.02273 0.000001000.00000 81 D35 -0.04104 0.12632 0.000001000.00000 82 D36 -0.04681 0.12806 0.000001000.00000 83 D37 -0.07601 0.17690 0.000001000.00000 84 D38 0.00547 -0.01494 0.000001000.00000 85 D39 -0.06584 0.09916 0.000001000.00000 86 D40 -0.07042 0.17445 0.000001000.00000 87 D41 0.01107 -0.01739 0.000001000.00000 88 D42 -0.06024 0.09671 0.000001000.00000 RFO step: Lambda0=2.795203043D-02 Lambda=-3.56474833D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12345420 RMS(Int)= 0.03406824 Iteration 2 RMS(Cart)= 0.04224415 RMS(Int)= 0.00316838 Iteration 3 RMS(Cart)= 0.00102860 RMS(Int)= 0.00306176 Iteration 4 RMS(Cart)= 0.00000271 RMS(Int)= 0.00306176 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00306176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56422 -0.01273 0.00000 -0.00432 -0.00021 2.56400 R2 6.14169 -0.00379 0.00000 -0.05604 -0.05936 6.08233 R3 2.02622 0.00003 0.00000 0.00241 0.00241 2.02863 R4 2.02864 -0.00002 0.00000 -0.00491 -0.00491 2.02373 R5 2.66300 0.01256 0.00000 0.00361 0.00928 2.67228 R6 2.03594 0.00025 0.00000 0.00136 0.00136 2.03730 R7 6.92372 -0.02963 0.00000 -0.03031 -0.03467 6.88905 R8 2.02858 0.00038 0.00000 0.00135 0.00135 2.02992 R9 2.02117 0.00026 0.00000 0.00072 0.00072 2.02189 R10 2.57186 -0.00438 0.00000 0.01310 0.01882 2.59067 R11 2.02841 -0.00019 0.00000 -0.00497 -0.00497 2.02343 R12 2.02592 0.00003 0.00000 0.00225 0.00225 2.02817 R13 2.65857 0.01819 0.00000 0.00806 0.01169 2.67026 R14 2.03449 0.00038 0.00000 0.00413 0.00413 2.03862 R15 2.02295 0.00034 0.00000 -0.00094 -0.00094 2.02200 R16 2.02798 0.00088 0.00000 0.00328 0.00328 2.03126 A1 0.95773 -0.01314 0.00000 0.02790 0.03224 0.98997 A2 2.12187 0.00788 0.00000 -0.00617 -0.01196 2.10990 A3 2.10021 -0.00357 0.00000 -0.02922 -0.03133 2.06888 A4 2.35134 0.00577 0.00000 0.05267 0.04866 2.40000 A5 1.65215 -0.00137 0.00000 0.03008 0.03160 1.68375 A6 2.02062 -0.00179 0.00000 -0.00912 -0.01387 2.00675 A7 2.22756 -0.00761 0.00000 -0.02780 -0.01937 2.20819 A8 2.03147 0.00549 0.00000 0.01359 0.00905 2.04052 A9 2.00789 0.00176 0.00000 0.01466 0.01115 2.01904 A10 0.95568 0.01220 0.00000 0.00380 0.01230 0.96799 A11 1.99268 -0.00261 0.00000 0.00515 0.00173 1.99441 A12 2.18254 -0.00075 0.00000 -0.01307 -0.01294 2.16960 A13 2.29791 -0.00261 0.00000 0.10541 0.10614 2.40405 A14 1.70060 0.00101 0.00000 -0.06852 -0.07247 1.62813 A15 2.06811 -0.00007 0.00000 -0.00179 -0.00033 2.06778 A16 0.84996 -0.01137 0.00000 0.05150 0.05793 0.90789 A17 1.66771 -0.00114 0.00000 -0.01666 -0.01806 1.64964 A18 2.33810 0.00512 0.00000 0.05352 0.05250 2.39060 A19 2.11689 -0.00603 0.00000 -0.00594 -0.00570 2.11120 A20 2.13172 0.00798 0.00000 -0.01266 -0.01924 2.11248 A21 2.02206 -0.00099 0.00000 0.00123 0.00070 2.02276 A22 2.21624 -0.00395 0.00000 -0.00590 0.00004 2.21628 A23 2.03548 0.00318 0.00000 0.00550 0.00275 2.03822 A24 2.01742 0.00078 0.00000 -0.00164 -0.00449 2.01293 A25 1.04425 0.00666 0.00000 0.04490 0.04744 1.09169 A26 1.71876 0.00254 0.00000 -0.10896 -0.10840 1.61036 A27 2.27356 -0.00010 0.00000 0.13871 0.13824 2.41180 A28 2.17136 -0.00288 0.00000 -0.01055 -0.01033 2.16103 A29 2.02488 -0.00127 0.00000 0.00314 -0.00331 2.02157 A30 2.02479 -0.00013 0.00000 -0.01217 -0.00895 2.01584 D1 0.95398 -0.00828 0.00000 0.04673 0.05164 1.00562 D2 -1.98382 -0.00642 0.00000 0.04167 0.04484 -1.93898 D3 3.14043 -0.00779 0.00000 0.12227 0.12423 -3.01853 D4 0.20263 -0.00593 0.00000 0.11721 0.11743 0.32006 D5 -0.31576 0.00138 0.00000 -0.04777 -0.04452 -0.36028 D6 3.02962 0.00324 0.00000 -0.05282 -0.05131 2.97831 D7 3.01479 -0.00209 0.00000 0.22127 0.21796 -3.05043 D8 0.83233 0.00434 0.00000 0.17787 0.17722 1.00955 D9 -1.52419 0.00124 0.00000 0.19837 0.20082 -1.32337 D10 1.23825 0.00042 0.00000 0.23336 0.22991 1.46816 D11 -0.94421 0.00685 0.00000 0.18995 0.18916 -0.75504 D12 2.98245 0.00376 0.00000 0.21046 0.21277 -3.08796 D13 -1.10058 -0.00059 0.00000 0.14935 0.14532 -0.95526 D14 3.00014 0.00584 0.00000 0.10594 0.10458 3.10472 D15 0.64362 0.00274 0.00000 0.12644 0.12819 0.77180 D16 -1.03993 -0.00458 0.00000 0.17005 0.17053 -0.86941 D17 3.05986 -0.00345 0.00000 0.04349 0.04181 3.10167 D18 0.22401 0.00942 0.00000 0.07970 0.08169 0.30571 D19 1.90020 -0.00603 0.00000 0.17502 0.17710 2.07730 D20 -0.28319 -0.00490 0.00000 0.04846 0.04838 -0.23481 D21 -3.11904 0.00797 0.00000 0.08467 0.08826 -3.03077 D22 2.95518 -0.00133 0.00000 0.33587 0.33613 -2.99187 D23 -1.10219 -0.00256 0.00000 0.31608 0.31598 -0.78621 D24 1.24749 -0.00039 0.00000 0.35234 0.35054 1.59804 D25 -1.71474 0.00701 0.00000 0.27629 0.27821 -1.43653 D26 0.51107 0.00577 0.00000 0.25650 0.25806 0.76913 D27 2.86076 0.00794 0.00000 0.29276 0.29262 -3.12981 D28 0.71957 0.00518 0.00000 0.29964 0.29878 1.01835 D29 2.94538 0.00394 0.00000 0.27985 0.27863 -3.05918 D30 -0.98812 0.00611 0.00000 0.31610 0.31319 -0.67493 D31 0.89212 -0.00455 0.00000 -0.00556 -0.00311 0.88900 D32 -2.06113 -0.00472 0.00000 0.00805 0.00835 -2.05278 D33 -0.28540 0.00173 0.00000 -0.03741 -0.03678 -0.32218 D34 3.04454 0.00155 0.00000 -0.02379 -0.02532 3.01922 D35 3.03256 -0.00487 0.00000 0.08391 0.08656 3.11912 D36 0.07931 -0.00505 0.00000 0.09752 0.09802 0.17733 D37 -1.13848 -0.00490 0.00000 0.24892 0.24508 -0.89340 D38 0.23964 0.00618 0.00000 0.13906 0.13898 0.37862 D39 2.99373 -0.00661 0.00000 0.07811 0.07524 3.06897 D40 1.81644 -0.00449 0.00000 0.23610 0.23443 2.05087 D41 -3.08862 0.00658 0.00000 0.12624 0.12833 -2.96030 D42 -0.33453 -0.00621 0.00000 0.06529 0.06459 -0.26994 Item Value Threshold Converged? Maximum Force 0.029628 0.000450 NO RMS Force 0.006378 0.000300 NO Maximum Displacement 0.491224 0.001800 NO RMS Displacement 0.159110 0.001200 NO Predicted change in Energy=-7.191317D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.756572 0.936697 0.517259 2 6 0 -1.232402 0.474265 -0.666244 3 6 0 -2.064175 1.174682 -1.570281 4 6 0 -2.702167 0.858880 2.005065 5 6 0 -3.530381 1.375953 1.042707 6 6 0 -3.894157 0.769874 -0.180818 7 1 0 -0.040111 0.370936 1.082074 8 1 0 -0.724659 1.995082 0.677428 9 1 0 -1.110530 -0.578638 -0.863284 10 1 0 -2.293092 0.633597 -2.469563 11 1 0 -2.203098 2.235543 -1.563885 12 1 0 -2.482249 -0.188536 2.037785 13 1 0 -2.473618 1.413832 2.894830 14 1 0 -3.799086 2.416166 1.140397 15 1 0 -3.841115 -0.283218 -0.362689 16 1 0 -4.612584 1.306258 -0.773740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356811 0.000000 3 C 2.474729 1.414112 0.000000 4 C 2.450503 3.073114 3.645526 0.000000 5 C 2.857107 3.002376 3.002995 1.370925 0.000000 6 C 3.218630 2.721757 2.333090 2.491354 1.413039 7 H 1.073507 2.118690 3.431884 2.859466 3.632299 8 H 1.070911 2.091922 2.742180 2.638960 2.896347 9 H 2.080246 1.078092 2.117407 3.581507 3.648138 10 H 3.372517 2.098192 1.074190 4.498932 3.797107 11 H 2.847911 2.202297 1.069938 3.857677 3.048754 12 H 2.560490 3.051752 3.879599 1.070755 2.129880 13 H 2.971321 3.886470 4.490218 1.073261 2.132731 14 H 3.440061 3.690907 3.449489 2.091894 1.078790 15 H 3.431750 2.733369 2.596395 2.864934 2.196485 16 H 4.083147 3.482729 2.673234 3.401705 2.115539 6 7 8 9 10 6 C 0.000000 7 H 4.075257 0.000000 8 H 3.504773 1.808368 0.000000 9 H 3.167463 2.414934 3.024355 0.000000 10 H 2.796486 4.214147 3.770566 2.334116 0.000000 11 H 2.630730 3.893118 2.695753 3.099058 1.842440 12 H 2.798971 2.681497 3.115747 3.232645 4.585615 13 H 3.448511 3.208688 2.883328 4.466696 5.423843 14 H 2.113037 4.279750 3.137475 4.495767 4.298532 15 H 1.069998 4.118602 3.998098 2.791767 2.770531 16 H 1.074896 5.022588 4.206700 3.978094 2.950988 11 12 13 14 15 11 H 0.000000 12 H 4.350415 0.000000 13 H 4.541864 1.817192 0.000000 14 H 3.145305 3.053496 2.416520 0.000000 15 H 3.235759 2.760028 3.919370 3.089937 0.000000 16 H 2.700653 3.831111 4.247959 2.357456 1.813991 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 0.641972 -1.496537 0.184535 2 6 0 1.381306 -0.467439 -0.300520 3 6 0 1.587920 0.786237 0.320222 4 6 0 -1.673456 -0.770918 -0.157852 5 6 0 -1.401010 0.498365 0.282747 6 6 0 -0.552724 1.447391 -0.330800 7 1 0 0.635813 -2.450629 -0.307491 8 1 0 0.436204 -1.528121 1.235017 9 1 0 1.704062 -0.539582 -1.326632 10 1 0 2.241611 1.444625 -0.221163 11 1 0 1.410860 0.982306 1.357032 12 1 0 -1.483626 -1.054342 -1.172816 13 1 0 -2.320781 -1.422415 0.397496 14 1 0 -1.724658 0.746138 1.281570 15 1 0 -0.281436 1.422622 -1.365539 16 1 0 -0.522096 2.416815 0.132536 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5521127 3.2298425 2.1402383 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 222.3147390907 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_QST2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999764 0.009970 0.013549 -0.013714 Ang= 2.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724114. 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) = -231.593398027 A.U. after 14 cycles NFock= 14 Conv=0.46D-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 0.010639111 0.015571255 -0.002516839 2 6 -0.000603705 0.002148667 -0.005654063 3 6 -0.017645010 -0.026256373 0.040431266 4 6 -0.003833151 -0.007294805 -0.023176374 5 6 0.002214991 -0.003421986 -0.003863813 6 6 0.016867665 0.018104610 -0.010573073 7 1 -0.005475970 -0.003128837 0.003271829 8 1 -0.000372567 0.001268166 0.003624875 9 1 0.001247689 0.001283251 -0.003139001 10 1 -0.007306331 0.006649216 -0.002018800 11 1 0.006355406 0.000603432 0.000109796 12 1 -0.002003076 -0.000803649 0.001006354 13 1 0.003602345 0.002258361 -0.002862696 14 1 -0.001048328 -0.001686340 0.000470038 15 1 -0.000795145 -0.001260994 0.006081717 16 1 -0.001843924 -0.004033973 -0.001191216 ------------------------------------------------------------------- Cartesian Forces: Max 0.040431266 RMS 0.009908247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033576600 RMS 0.005689922 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 --- -0.00211 0.00463 0.00977 0.02010 0.02111 Eigenvalues --- 0.02211 0.02240 0.02433 0.02598 0.02764 Eigenvalues --- 0.02879 0.03133 0.03539 0.04646 0.05658 Eigenvalues --- 0.07122 0.08777 0.09264 0.09769 0.11563 Eigenvalues --- 0.12248 0.12536 0.13378 0.13854 0.15748 Eigenvalues --- 0.15784 0.17347 0.21406 0.36030 0.36031 Eigenvalues --- 0.36033 0.36055 0.36062 0.36063 0.36064 Eigenvalues --- 0.36088 0.36367 0.36377 0.41084 0.43837 Eigenvalues --- 0.45606 0.457921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D3 D1 D24 1 0.69173 -0.22329 0.21139 0.17949 0.16858 D22 D21 A1 D23 D38 1 0.15994 -0.15569 0.15414 0.14974 -0.14756 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03908 0.04014 -0.04384 -0.00211 2 R2 -0.64233 0.04537 -0.00770 0.00463 3 R3 0.00202 0.00163 0.00027 0.00977 4 R4 0.00187 -0.00253 0.00256 0.02010 5 R5 -0.04117 -0.02684 -0.00013 0.02111 6 R6 -0.00006 -0.00051 0.00090 0.02211 7 R7 0.66948 0.69173 0.00406 0.02240 8 R8 -0.00149 0.00016 0.00168 0.02433 9 R9 -0.00098 -0.00137 0.00300 0.02598 10 R10 -0.03457 0.02769 0.00025 0.02764 11 R11 -0.00102 -0.00366 -0.00473 0.02879 12 R12 -0.00144 0.00219 0.00168 0.03133 13 R13 0.03657 -0.03553 -0.00356 0.03539 14 R14 -0.00009 -0.00069 -0.01734 0.04646 15 R15 0.00191 -0.00305 -0.00599 0.05658 16 R16 0.00196 -0.00072 -0.00263 0.07122 17 A1 0.09025 0.15414 -0.00137 0.08777 18 A2 -0.00883 -0.06550 -0.00202 0.09264 19 A3 -0.00732 -0.00951 0.00075 0.09769 20 A4 -0.02331 -0.02274 -0.00598 0.11563 21 A5 0.00584 0.03454 -0.00148 0.12248 22 A6 -0.01345 -0.00785 0.00056 0.12536 23 A7 -0.00357 0.04136 -0.00150 0.13378 24 A8 0.00361 -0.02774 0.00035 0.13854 25 A9 0.00080 -0.00222 -0.00078 0.15748 26 A10 -0.07453 -0.10505 0.00322 0.15784 27 A11 0.00322 0.00499 0.00714 0.17347 28 A12 0.00343 0.05205 0.00351 0.21406 29 A13 0.01224 0.03940 -0.00001 0.36030 30 A14 0.00287 -0.07387 -0.00033 0.36031 31 A15 0.01142 0.01381 0.00131 0.36033 32 A16 -0.07268 0.09341 0.00048 0.36055 33 A17 0.00204 0.00972 -0.00020 0.36062 34 A18 0.01495 0.00424 0.00000 0.36063 35 A19 0.00750 0.03188 0.00015 0.36064 36 A20 -0.00585 -0.06087 -0.00088 0.36088 37 A21 0.01333 -0.00126 -0.00006 0.36367 38 A22 -0.00893 0.02037 -0.00137 0.36377 39 A23 0.00285 -0.01083 0.00735 0.41084 40 A24 0.00718 -0.00414 -0.00403 0.43837 41 A25 0.08102 0.00685 0.00246 0.45606 42 A26 0.00431 -0.09912 0.01575 0.45792 43 A27 -0.02195 0.00078 0.000001000.00000 44 A28 -0.00655 0.06818 0.000001000.00000 45 A29 -0.00500 0.00893 0.000001000.00000 46 A30 -0.01532 -0.00237 0.000001000.00000 47 D1 0.07156 0.17949 0.000001000.00000 48 D2 0.06606 0.10854 0.000001000.00000 49 D3 0.06749 0.21139 0.000001000.00000 50 D4 0.06200 0.14044 0.000001000.00000 51 D5 -0.00469 0.01768 0.000001000.00000 52 D6 -0.01018 -0.05327 0.000001000.00000 53 D7 -0.00129 0.11239 0.000001000.00000 54 D8 0.03724 -0.02742 0.000001000.00000 55 D9 0.08373 0.13306 0.000001000.00000 56 D10 -0.08700 0.05187 0.000001000.00000 57 D11 -0.04847 -0.08794 0.000001000.00000 58 D12 -0.00197 0.07254 0.000001000.00000 59 D13 -0.03671 0.03854 0.000001000.00000 60 D14 0.00182 -0.10127 0.000001000.00000 61 D15 0.04831 0.05921 0.000001000.00000 62 D16 0.05622 0.05572 0.000001000.00000 63 D17 0.04164 0.00851 0.000001000.00000 64 D18 -0.01931 -0.22329 0.000001000.00000 65 D19 0.06193 0.12332 0.000001000.00000 66 D20 0.04735 0.07611 0.000001000.00000 67 D21 -0.01359 -0.15569 0.000001000.00000 68 D22 -0.00534 0.15994 0.000001000.00000 69 D23 0.03763 0.14974 0.000001000.00000 70 D24 0.08529 0.16858 0.000001000.00000 71 D25 -0.09151 0.02362 0.000001000.00000 72 D26 -0.04853 0.01342 0.000001000.00000 73 D27 -0.00087 0.03226 0.000001000.00000 74 D28 -0.04521 -0.02481 0.000001000.00000 75 D29 -0.00224 -0.03502 0.000001000.00000 76 D30 0.04543 -0.01618 0.000001000.00000 77 D31 -0.05118 0.07476 0.000001000.00000 78 D32 -0.05906 0.04173 0.000001000.00000 79 D33 0.02147 0.00594 0.000001000.00000 80 D34 0.01359 -0.02710 0.000001000.00000 81 D35 -0.04038 0.12651 0.000001000.00000 82 D36 -0.04826 0.09347 0.000001000.00000 83 D37 -0.07754 0.03823 0.000001000.00000 84 D38 0.00323 -0.14756 0.000001000.00000 85 D39 -0.06818 0.03844 0.000001000.00000 86 D40 -0.07015 0.07014 0.000001000.00000 87 D41 0.01062 -0.11565 0.000001000.00000 88 D42 -0.06079 0.07035 0.000001000.00000 RFO step: Lambda0=4.279848083D-02 Lambda=-1.25240236D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.494 Iteration 1 RMS(Cart)= 0.05407898 RMS(Int)= 0.00446528 Iteration 2 RMS(Cart)= 0.00750389 RMS(Int)= 0.00130664 Iteration 3 RMS(Cart)= 0.00001172 RMS(Int)= 0.00130661 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00130661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56400 0.01275 0.00000 0.03480 0.03485 2.59886 R2 6.08233 -0.00863 0.00000 -0.04850 -0.04790 6.03443 R3 2.02863 -0.00028 0.00000 0.00061 0.00061 2.02925 R4 2.02373 0.00178 0.00000 0.00085 0.00085 2.02458 R5 2.67228 -0.00341 0.00000 -0.02255 -0.02216 2.65013 R6 2.03730 -0.00054 0.00000 -0.00086 -0.00086 2.03644 R7 6.88905 -0.03358 0.00000 0.23687 0.23612 7.12517 R8 2.02992 -0.00010 0.00000 -0.00012 -0.00012 2.02981 R9 2.02189 -0.00023 0.00000 -0.00104 -0.00104 2.02085 R10 2.59067 0.00480 0.00000 0.01962 0.01984 2.61051 R11 2.02343 0.00041 0.00000 -0.00174 -0.00174 2.02170 R12 2.02817 -0.00044 0.00000 0.00052 0.00052 2.02869 R13 2.67026 -0.00247 0.00000 -0.02765 -0.02767 2.64259 R14 2.03862 -0.00132 0.00000 -0.00164 -0.00164 2.03698 R15 2.02200 0.00017 0.00000 -0.00158 -0.00158 2.02042 R16 2.03126 -0.00012 0.00000 -0.00060 -0.00060 2.03066 A1 0.98997 -0.01325 0.00000 0.04275 0.04358 1.03355 A2 2.10990 0.00569 0.00000 -0.03041 -0.03142 2.07849 A3 2.06888 0.00140 0.00000 0.00182 -0.00006 2.06882 A4 2.40000 0.00268 0.00000 0.00043 0.00050 2.40050 A5 1.68375 0.00112 0.00000 0.02771 0.02794 1.71169 A6 2.00675 -0.00225 0.00000 -0.00845 -0.00942 1.99733 A7 2.20819 -0.00260 0.00000 0.00820 0.00866 2.21686 A8 2.04052 0.00431 0.00000 0.00089 0.00009 2.04060 A9 2.01904 -0.00190 0.00000 -0.00101 -0.00177 2.01727 A10 0.96799 0.00514 0.00000 -0.04563 -0.04418 0.92381 A11 1.99441 0.00278 0.00000 0.04034 0.03820 2.03261 A12 2.16960 -0.00475 0.00000 0.01250 0.00548 2.17508 A13 2.40405 -0.00201 0.00000 0.02129 0.02081 2.42487 A14 1.62813 -0.00034 0.00000 -0.07095 -0.06866 1.55947 A15 2.06778 0.00018 0.00000 -0.00152 -0.00553 2.06225 A16 0.90789 -0.00980 0.00000 0.02484 0.02545 0.93334 A17 1.64964 0.00211 0.00000 0.01800 0.01687 1.66652 A18 2.39060 0.00151 0.00000 0.01410 0.01491 2.40551 A19 2.11120 -0.00129 0.00000 0.01524 0.01408 2.12528 A20 2.11248 0.00422 0.00000 -0.03908 -0.03944 2.07304 A21 2.02276 -0.00130 0.00000 0.00414 0.00292 2.02568 A22 2.21628 -0.00109 0.00000 0.00183 0.00151 2.21779 A23 2.03822 0.00163 0.00000 0.00161 0.00177 2.04000 A24 2.01293 -0.00060 0.00000 0.00130 0.00112 2.01404 A25 1.09169 0.00024 0.00000 0.00856 0.01004 1.10173 A26 1.61036 0.00108 0.00000 -0.08907 -0.08860 1.52176 A27 2.41180 -0.00080 0.00000 0.01249 0.00998 2.42178 A28 2.16103 -0.00511 0.00000 0.02257 0.01959 2.18062 A29 2.02157 0.00313 0.00000 0.04047 0.03844 2.06000 A30 2.01584 0.00032 0.00000 -0.01021 -0.01415 2.00169 D1 1.00562 -0.00763 0.00000 0.09053 0.09068 1.09630 D2 -1.93898 -0.00628 0.00000 0.03971 0.04002 -1.89896 D3 -3.01853 -0.00950 0.00000 0.11197 0.11166 -2.90687 D4 0.32006 -0.00816 0.00000 0.06115 0.06100 0.38106 D5 -0.36028 0.00108 0.00000 0.02408 0.02406 -0.33621 D6 2.97831 0.00243 0.00000 -0.02673 -0.02659 2.95172 D7 -3.05043 -0.00749 0.00000 0.05497 0.05470 -2.99574 D8 1.00955 -0.00071 0.00000 -0.02421 -0.02403 0.98552 D9 -1.32337 -0.00213 0.00000 0.12191 0.12137 -1.20200 D10 1.46816 -0.00205 0.00000 0.06021 0.06011 1.52827 D11 -0.75504 0.00473 0.00000 -0.01897 -0.01862 -0.77366 D12 -3.08796 0.00330 0.00000 0.12715 0.12678 -2.96118 D13 -0.95526 -0.00326 0.00000 0.02737 0.02767 -0.92759 D14 3.10472 0.00352 0.00000 -0.05181 -0.05105 3.05367 D15 0.77180 0.00210 0.00000 0.09432 0.09435 0.86615 D16 -0.86941 -0.00616 0.00000 0.01656 0.01719 -0.85222 D17 3.10167 -0.00218 0.00000 0.01085 0.01142 3.11310 D18 0.30571 0.00348 0.00000 -0.15601 -0.15620 0.14951 D19 2.07730 -0.00688 0.00000 0.06700 0.06743 2.14472 D20 -0.23481 -0.00290 0.00000 0.06130 0.06166 -0.17315 D21 -3.03077 0.00276 0.00000 -0.10557 -0.10596 -3.13674 D22 -2.99187 -0.00882 0.00000 0.09266 0.09438 -2.89749 D23 -0.78621 -0.00781 0.00000 0.08506 0.08696 -0.69925 D24 1.59804 -0.00497 0.00000 0.14020 0.14205 1.74008 D25 -1.43653 0.00288 0.00000 0.09333 0.09284 -1.34369 D26 0.76913 0.00389 0.00000 0.08574 0.08542 0.85455 D27 -3.12981 0.00673 0.00000 0.14087 0.14051 -2.98930 D28 1.01835 -0.00025 0.00000 -0.00744 -0.00824 1.01011 D29 -3.05918 0.00076 0.00000 -0.01504 -0.01566 -3.07483 D30 -0.67493 0.00360 0.00000 0.04010 0.03943 -0.63550 D31 0.88900 -0.00491 0.00000 0.02894 0.02835 0.91736 D32 -2.05278 -0.00455 0.00000 -0.00094 -0.00169 -2.05447 D33 -0.32218 -0.00043 0.00000 -0.00648 -0.00684 -0.32902 D34 3.01922 -0.00007 0.00000 -0.03636 -0.03688 2.98233 D35 3.11912 -0.00671 0.00000 0.07122 0.07058 -3.09349 D36 0.17733 -0.00635 0.00000 0.04134 0.04053 0.21787 D37 -0.89340 -0.00506 0.00000 0.02246 0.02143 -0.87197 D38 0.37862 0.00051 0.00000 -0.11341 -0.11446 0.26416 D39 3.06897 -0.00338 0.00000 0.01717 0.01658 3.08555 D40 2.05087 -0.00519 0.00000 0.05200 0.05115 2.10202 D41 -2.96030 0.00038 0.00000 -0.08387 -0.08474 -3.04503 D42 -0.26994 -0.00352 0.00000 0.04671 0.04630 -0.22364 Item Value Threshold Converged? Maximum Force 0.033577 0.000450 NO RMS Force 0.005690 0.000300 NO Maximum Displacement 0.182538 0.001800 NO RMS Displacement 0.058469 0.001200 NO Predicted change in Energy= 1.565895D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.796093 0.902968 0.516372 2 6 0 -1.246383 0.461942 -0.705946 3 6 0 -1.979443 1.195038 -1.650341 4 6 0 -2.690096 0.890690 2.040031 5 6 0 -3.547994 1.382395 1.075372 6 6 0 -3.922339 0.756567 -0.117826 7 1 0 -0.066974 0.318912 1.045881 8 1 0 -0.726174 1.958574 0.685558 9 1 0 -1.137902 -0.589557 -0.915422 10 1 0 -2.221578 0.688678 -2.566158 11 1 0 -2.171458 2.245215 -1.588332 12 1 0 -2.452213 -0.150372 2.104451 13 1 0 -2.529721 1.467187 2.931327 14 1 0 -3.851898 2.412023 1.172478 15 1 0 -3.775596 -0.279295 -0.338196 16 1 0 -4.644134 1.250407 -0.742207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375255 0.000000 3 C 2.486014 1.402386 0.000000 4 C 2.430830 3.131856 3.770477 0.000000 5 C 2.848734 3.052497 3.150391 1.381423 0.000000 6 C 3.193283 2.755618 2.513107 2.488525 1.398398 7 H 1.073832 2.116687 3.419758 2.862871 3.639967 8 H 1.071362 2.108745 2.758640 2.613802 2.906304 9 H 2.096305 1.077636 2.105487 3.651731 3.695997 10 H 3.402928 2.112534 1.074128 4.634360 3.937177 11 H 2.850094 2.194181 1.069386 3.907524 3.120036 12 H 2.524728 3.118860 4.016478 1.069835 2.146884 13 H 3.025858 3.985879 4.622613 1.073535 2.118640 14 H 3.470687 3.757659 3.599367 2.101639 1.077924 15 H 3.317449 2.661125 2.668622 2.864112 2.193443 16 H 4.063515 3.488223 2.815733 3.418847 2.126626 6 7 8 9 10 6 C 0.000000 7 H 4.050876 0.000000 8 H 3.507951 1.803571 0.000000 9 H 3.193948 2.412242 3.037371 0.000000 10 H 2.981867 4.222069 3.797700 2.352269 0.000000 11 H 2.728378 3.883114 2.709536 3.091436 1.838876 12 H 2.814662 2.651445 3.072478 3.322639 4.750977 13 H 3.426616 3.307350 2.921938 4.578737 5.560878 14 H 2.100090 4.326984 3.195756 4.553524 4.427783 15 H 1.069161 4.003423 3.918559 2.717882 2.883705 16 H 1.074578 5.001533 4.229708 3.963475 3.084010 11 12 13 14 15 11 H 0.000000 12 H 4.410703 0.000000 13 H 4.600108 1.818304 0.000000 14 H 3.236321 3.064891 2.394664 0.000000 15 H 3.241797 2.781094 3.910522 3.087256 0.000000 16 H 2.796372 3.856185 4.244124 2.375502 1.804874 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 0.579692 -1.483077 0.158936 2 6 0 1.394644 -0.478479 -0.307927 3 6 0 1.722662 0.716432 0.348792 4 6 0 -1.720081 -0.747372 -0.121633 5 6 0 -1.422054 0.540166 0.280556 6 6 0 -0.574279 1.448688 -0.360834 7 1 0 0.583322 -2.433216 -0.341402 8 1 0 0.385221 -1.536950 1.211122 9 1 0 1.719234 -0.550308 -1.333003 10 1 0 2.400121 1.373821 -0.163692 11 1 0 1.476066 0.938498 1.365386 12 1 0 -1.555014 -1.076117 -1.126236 13 1 0 -2.427470 -1.316926 0.450805 14 1 0 -1.756919 0.834020 1.262104 15 1 0 -0.221172 1.352494 -1.365407 16 1 0 -0.486886 2.436533 0.052981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6292943 3.0438265 2.0749600 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 220.5267641282 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_QST2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999903 0.002412 -0.001445 0.013608 Ang= 1.59 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723932. 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) = -231.580166258 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0030 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 0.005204683 0.017347646 0.009573614 2 6 -0.008857478 0.009545419 -0.017676155 3 6 -0.005115504 -0.027710389 0.041003712 4 6 0.010233741 -0.009937590 -0.025337037 5 6 -0.009143741 -0.008172596 -0.023174819 6 6 0.006004683 0.017398259 0.004484876 7 1 -0.005542375 -0.002738266 0.004507403 8 1 0.001262644 0.001089088 0.000695148 9 1 0.002670686 0.001142804 -0.002435308 10 1 -0.005371541 0.004380431 -0.000365807 11 1 0.006753318 0.001186621 0.000851046 12 1 -0.005620847 -0.001601962 0.001560432 13 1 0.008549298 0.001690508 -0.002768302 14 1 -0.000997895 -0.001355942 0.001522142 15 1 0.000283963 -0.001366840 0.007398191 16 1 -0.000313634 -0.000897191 0.000160864 ------------------------------------------------------------------- Cartesian Forces: Max 0.041003712 RMS 0.010824240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035767059 RMS 0.006305183 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 --- -0.04378 0.00389 0.00991 0.02057 0.02106 Eigenvalues --- 0.02174 0.02289 0.02498 0.02631 0.02705 Eigenvalues --- 0.02782 0.03186 0.03543 0.04996 0.05725 Eigenvalues --- 0.07351 0.08437 0.09276 0.09757 0.11679 Eigenvalues --- 0.12255 0.12580 0.13560 0.13948 0.15825 Eigenvalues --- 0.15892 0.18226 0.21425 0.36030 0.36031 Eigenvalues --- 0.36033 0.36055 0.36062 0.36063 0.36064 Eigenvalues --- 0.36088 0.36367 0.36377 0.41082 0.43860 Eigenvalues --- 0.45445 0.456381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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 D3 D1 D22 1 0.36987 -0.25148 0.24725 0.23686 0.21649 D38 D24 A1 A10 D21 1 -0.19705 0.17505 0.17269 -0.17061 -0.16940 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03730 0.08306 -0.01394 -0.04378 2 R2 -0.63788 0.00648 -0.02098 0.00389 3 R3 0.00213 0.00229 0.00087 0.00991 4 R4 0.00201 -0.00035 -0.00235 0.02057 5 R5 -0.04495 -0.07758 0.00166 0.02106 6 R6 -0.00005 -0.00082 0.00228 0.02174 7 R7 0.66884 0.36987 -0.00351 0.02289 8 R8 -0.00141 -0.00183 -0.00090 0.02498 9 R9 -0.00079 -0.00030 0.00340 0.02631 10 R10 -0.03260 0.06997 -0.00844 0.02705 11 R11 -0.00082 -0.00233 -0.00523 0.02782 12 R12 -0.00137 0.00250 -0.00060 0.03186 13 R13 0.03983 -0.09850 0.00695 0.03543 14 R14 -0.00006 -0.00100 -0.01258 0.04996 15 R15 0.00215 -0.00333 -0.00542 0.05725 16 R16 0.00208 -0.00134 0.00711 0.07351 17 A1 0.09353 0.17269 -0.00375 0.08437 18 A2 -0.01337 -0.09145 -0.00051 0.09276 19 A3 -0.00836 -0.01602 -0.00465 0.09757 20 A4 -0.02490 -0.04731 -0.01320 0.11679 21 A5 0.00772 0.06833 -0.00040 0.12255 22 A6 -0.01350 -0.00892 0.00201 0.12580 23 A7 -0.00277 0.01116 0.00168 0.13560 24 A8 0.00094 -0.01335 -0.00158 0.13948 25 A9 0.00247 0.01196 0.00065 0.15825 26 A10 -0.07533 -0.17061 -0.00462 0.15892 27 A11 0.00259 0.06346 -0.02592 0.18226 28 A12 -0.00388 -0.01829 0.00026 0.21425 29 A13 0.01206 0.03563 0.00041 0.36030 30 A14 0.01158 -0.06824 0.00000 0.36031 31 A15 0.00966 0.00112 0.00093 0.36033 32 A16 -0.07172 0.16344 0.00031 0.36055 33 A17 0.00084 0.03177 0.00018 0.36062 34 A18 0.01250 -0.03402 -0.00044 0.36063 35 A19 0.00949 0.02796 -0.00022 0.36064 36 A20 -0.00341 -0.09383 -0.00044 0.36088 37 A21 0.01333 0.00415 -0.00005 0.36367 38 A22 -0.01519 -0.02155 -0.00088 0.36377 39 A23 0.00706 0.00222 0.00126 0.41082 40 A24 0.00929 0.02309 -0.00006 0.43860 41 A25 0.08361 -0.08503 0.03749 0.45445 42 A26 0.00307 -0.11187 0.01083 0.45638 43 A27 -0.02692 0.00928 0.000001000.00000 44 A28 -0.00093 0.01733 0.000001000.00000 45 A29 -0.00490 0.06998 0.000001000.00000 46 A30 -0.01466 -0.00993 0.000001000.00000 47 D1 0.07286 0.23686 0.000001000.00000 48 D2 0.06707 0.15197 0.000001000.00000 49 D3 0.06823 0.24725 0.000001000.00000 50 D4 0.06244 0.16235 0.000001000.00000 51 D5 -0.00212 0.02639 0.000001000.00000 52 D6 -0.00791 -0.05850 0.000001000.00000 53 D7 -0.01118 0.13437 0.000001000.00000 54 D8 0.03571 -0.01240 0.000001000.00000 55 D9 0.07648 0.14997 0.000001000.00000 56 D10 -0.09401 0.08330 0.000001000.00000 57 D11 -0.04712 -0.06347 0.000001000.00000 58 D12 -0.00634 0.09891 0.000001000.00000 59 D13 -0.04080 0.04651 0.000001000.00000 60 D14 0.00610 -0.10026 0.000001000.00000 61 D15 0.04687 0.06212 0.000001000.00000 62 D16 0.05463 0.06968 0.000001000.00000 63 D17 0.03938 0.05748 0.000001000.00000 64 D18 -0.01738 -0.25148 0.000001000.00000 65 D19 0.06025 0.15176 0.000001000.00000 66 D20 0.04500 0.13956 0.000001000.00000 67 D21 -0.01176 -0.16940 0.000001000.00000 68 D22 -0.00383 0.21649 0.000001000.00000 69 D23 0.03794 0.15796 0.000001000.00000 70 D24 0.08538 0.17505 0.000001000.00000 71 D25 -0.09620 0.09924 0.000001000.00000 72 D26 -0.05443 0.04071 0.000001000.00000 73 D27 -0.00699 0.05780 0.000001000.00000 74 D28 -0.04569 0.03176 0.000001000.00000 75 D29 -0.00392 -0.02677 0.000001000.00000 76 D30 0.04352 -0.00968 0.000001000.00000 77 D31 -0.04837 0.12735 0.000001000.00000 78 D32 -0.05806 0.09705 0.000001000.00000 79 D33 0.02445 -0.04130 0.000001000.00000 80 D34 0.01476 -0.07160 0.000001000.00000 81 D35 -0.03774 0.14757 0.000001000.00000 82 D36 -0.04743 0.11728 0.000001000.00000 83 D37 -0.08479 0.07224 0.000001000.00000 84 D38 0.00472 -0.19705 0.000001000.00000 85 D39 -0.07605 0.09682 0.000001000.00000 86 D40 -0.07537 0.10048 0.000001000.00000 87 D41 0.01414 -0.16881 0.000001000.00000 88 D42 -0.06663 0.12506 0.000001000.00000 RFO step: Lambda0=4.062392412D-03 Lambda=-2.80166328D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.516 Iteration 1 RMS(Cart)= 0.05949353 RMS(Int)= 0.00491649 Iteration 2 RMS(Cart)= 0.00696994 RMS(Int)= 0.00073797 Iteration 3 RMS(Cart)= 0.00000984 RMS(Int)= 0.00073794 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59886 0.01913 0.00000 0.03291 0.03271 2.63157 R2 6.03443 -0.00538 0.00000 -0.06366 -0.06324 5.97119 R3 2.02925 -0.00005 0.00000 0.00039 0.00039 2.02964 R4 2.02458 0.00127 0.00000 0.00221 0.00221 2.02679 R5 2.65013 -0.01557 0.00000 -0.03399 -0.03411 2.61601 R6 2.03644 -0.00037 0.00000 -0.00049 -0.00049 2.03595 R7 7.12517 -0.03577 0.00000 -0.24324 -0.24332 6.88185 R8 2.02981 -0.00054 0.00000 -0.00113 -0.00113 2.02868 R9 2.02085 0.00000 0.00000 0.00036 0.00036 2.02121 R10 2.61051 0.01587 0.00000 0.02652 0.02629 2.63680 R11 2.02170 0.00040 0.00000 0.00055 0.00055 2.02224 R12 2.02869 -0.00011 0.00000 -0.00003 -0.00003 2.02866 R13 2.64259 -0.01874 0.00000 -0.04095 -0.04117 2.60142 R14 2.03698 -0.00088 0.00000 -0.00079 -0.00079 2.03619 R15 2.02042 -0.00016 0.00000 -0.00027 -0.00027 2.02015 R16 2.03066 -0.00030 0.00000 -0.00040 -0.00040 2.03026 A1 1.03355 -0.00242 0.00000 -0.00554 -0.00629 1.02726 A2 2.07849 -0.00010 0.00000 -0.01568 -0.01574 2.06275 A3 2.06882 0.00225 0.00000 0.00121 0.00146 2.07028 A4 2.40050 -0.00361 0.00000 -0.00558 -0.00638 2.39411 A5 1.71169 0.00228 0.00000 0.02913 0.02986 1.74155 A6 1.99733 0.00036 0.00000 -0.00189 -0.00234 1.99499 A7 2.21686 -0.00400 0.00000 -0.02265 -0.02285 2.19401 A8 2.04060 0.00306 0.00000 0.01635 0.01628 2.05689 A9 2.01727 0.00092 0.00000 0.00825 0.00842 2.02569 A10 0.92381 -0.00557 0.00000 -0.04216 -0.04168 0.88213 A11 2.03261 0.00871 0.00000 0.05352 0.05296 2.08556 A12 2.17508 -0.00799 0.00000 -0.03388 -0.03562 2.13946 A13 2.42487 -0.00006 0.00000 0.00367 0.00462 2.42948 A14 1.55947 0.00134 0.00000 -0.02774 -0.02871 1.53076 A15 2.06225 -0.00088 0.00000 -0.00693 -0.00774 2.05451 A16 0.93334 0.00210 0.00000 0.03756 0.03688 0.97022 A17 1.66652 0.00200 0.00000 0.02270 0.02403 1.69055 A18 2.40551 -0.00499 0.00000 -0.01543 -0.01576 2.38975 A19 2.12528 0.00058 0.00000 -0.00127 -0.00250 2.12278 A20 2.07304 -0.00191 0.00000 -0.02558 -0.02562 2.04743 A21 2.02568 0.00146 0.00000 0.00463 0.00383 2.02951 A22 2.21779 -0.00413 0.00000 -0.02795 -0.02790 2.18989 A23 2.04000 0.00154 0.00000 0.01092 0.01079 2.05078 A24 2.01404 0.00261 0.00000 0.01676 0.01684 2.03088 A25 1.10173 -0.00967 0.00000 -0.05529 -0.05402 1.04771 A26 1.52176 0.00240 0.00000 -0.04140 -0.04186 1.47990 A27 2.42178 0.00147 0.00000 0.01835 0.01879 2.44057 A28 2.18062 -0.00868 0.00000 -0.02360 -0.02672 2.15390 A29 2.06000 0.00879 0.00000 0.05465 0.05357 2.11358 A30 2.00169 0.00007 0.00000 -0.00469 -0.00508 1.99661 D1 1.09630 0.00027 0.00000 0.04573 0.04670 1.14299 D2 -1.89896 0.00026 0.00000 0.02790 0.02887 -1.87009 D3 -2.90687 -0.00452 0.00000 0.04271 0.04292 -2.86395 D4 0.38106 -0.00452 0.00000 0.02487 0.02509 0.40615 D5 -0.33621 0.00029 0.00000 0.01148 0.01212 -0.32409 D6 2.95172 0.00029 0.00000 -0.00636 -0.00571 2.94601 D7 -2.99574 -0.00563 0.00000 0.03059 0.03097 -2.96476 D8 0.98552 0.00181 0.00000 0.00097 -0.00050 0.98502 D9 -1.20200 -0.00268 0.00000 0.05162 0.05163 -1.15037 D10 1.52827 -0.00450 0.00000 0.05796 0.05872 1.58699 D11 -0.77366 0.00294 0.00000 0.02834 0.02725 -0.74641 D12 -2.96118 -0.00155 0.00000 0.07899 0.07938 -2.88180 D13 -0.92759 -0.00397 0.00000 0.01542 0.01577 -0.91181 D14 3.05367 0.00347 0.00000 -0.01420 -0.01570 3.03797 D15 0.86615 -0.00102 0.00000 0.03644 0.03643 0.90258 D16 -0.85222 -0.00294 0.00000 0.01145 0.01184 -0.84038 D17 3.11310 0.00197 0.00000 0.03639 0.03698 -3.13311 D18 0.14951 0.00292 0.00000 -0.04827 -0.04711 0.10239 D19 2.14472 -0.00278 0.00000 0.02972 0.03002 2.17474 D20 -0.17315 0.00213 0.00000 0.05465 0.05516 -0.11799 D21 -3.13674 0.00309 0.00000 -0.03000 -0.02894 3.11751 D22 -2.89749 -0.00631 0.00000 0.05990 0.05942 -2.83807 D23 -0.69925 -0.00812 0.00000 0.02333 0.02367 -0.67559 D24 1.74008 -0.00869 0.00000 0.05190 0.05249 1.79257 D25 -1.34369 0.00216 0.00000 0.09954 0.09874 -1.24495 D26 0.85455 0.00035 0.00000 0.06297 0.06299 0.91753 D27 -2.98930 -0.00022 0.00000 0.09154 0.09181 -2.89749 D28 1.01011 0.00260 0.00000 0.04596 0.04443 1.05455 D29 -3.07483 0.00079 0.00000 0.00939 0.00868 -3.06616 D30 -0.63550 0.00021 0.00000 0.03796 0.03750 -0.59800 D31 0.91736 0.00224 0.00000 0.03072 0.03125 0.94861 D32 -2.05447 0.00172 0.00000 0.03075 0.03131 -2.02316 D33 -0.32902 -0.00215 0.00000 -0.03933 -0.03865 -0.36768 D34 2.98233 -0.00267 0.00000 -0.03930 -0.03860 2.94374 D35 -3.09349 -0.00282 0.00000 0.02790 0.02777 -3.06572 D36 0.21787 -0.00334 0.00000 0.02792 0.02783 0.24569 D37 -0.87197 -0.00213 0.00000 0.04188 0.04180 -0.83017 D38 0.26416 -0.00056 0.00000 -0.05523 -0.05396 0.21020 D39 3.08555 0.00035 0.00000 0.04550 0.04570 3.13125 D40 2.10202 -0.00169 0.00000 0.04145 0.04130 2.14333 D41 -3.04503 -0.00012 0.00000 -0.05566 -0.05446 -3.09949 D42 -0.22364 0.00079 0.00000 0.04507 0.04520 -0.17844 Item Value Threshold Converged? Maximum Force 0.035767 0.000450 NO RMS Force 0.006305 0.000300 NO Maximum Displacement 0.186743 0.001800 NO RMS Displacement 0.064395 0.001200 NO Predicted change in Energy=-1.121382D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.860545 0.912598 0.571198 2 6 0 -1.297362 0.452847 -0.668584 3 6 0 -1.965833 1.204788 -1.619435 4 6 0 -2.606964 0.889679 1.951529 5 6 0 -3.525245 1.387619 1.026447 6 6 0 -3.940054 0.740012 -0.115308 7 1 0 -0.138282 0.323564 1.104992 8 1 0 -0.766639 1.970179 0.722948 9 1 0 -1.213230 -0.601702 -0.872513 10 1 0 -2.264633 0.745083 -2.542396 11 1 0 -2.128215 2.256507 -1.512123 12 1 0 -2.398008 -0.157127 2.027052 13 1 0 -2.430901 1.474457 2.834409 14 1 0 -3.825326 2.417486 1.128178 15 1 0 -3.738538 -0.290974 -0.313440 16 1 0 -4.660222 1.186355 -0.775914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392566 0.000000 3 C 2.471014 1.384335 0.000000 4 C 2.226167 2.961566 3.641720 0.000000 5 C 2.744727 2.951337 3.076667 1.395335 0.000000 6 C 3.159818 2.715216 2.525067 2.464009 1.376613 7 H 1.074040 2.122676 3.396911 2.670487 3.551043 8 H 1.072531 2.126106 2.740556 2.462456 2.835736 9 H 2.121743 1.077376 2.094685 3.484526 3.592890 10 H 3.419648 2.128893 1.073530 4.509263 3.839092 11 H 2.784476 2.157560 1.069578 3.754238 3.025062 12 H 2.372260 2.974886 3.916434 1.070126 2.158267 13 H 2.811374 3.820937 4.486171 1.073518 2.115150 14 H 3.371178 3.671343 3.532382 2.120497 1.077508 15 H 3.242532 2.576575 2.661843 2.793650 2.158347 16 H 4.040693 3.443601 2.823403 3.426781 2.139436 6 7 8 9 10 6 C 0.000000 7 H 4.014477 0.000000 8 H 3.505217 1.803367 0.000000 9 H 3.131952 2.433549 3.059332 0.000000 10 H 2.949206 4.242934 3.795697 2.389097 0.000000 11 H 2.744743 3.813843 2.632758 3.068494 1.834251 12 H 2.787915 2.487493 2.981188 3.163673 4.659573 13 H 3.393786 3.093790 2.733821 4.419777 5.428597 14 H 2.091252 4.240205 3.117670 4.465568 4.325020 15 H 1.069017 3.918092 3.875448 2.605051 2.866017 16 H 1.074368 4.972943 4.245110 3.884357 3.008991 11 12 13 14 15 11 H 0.000000 12 H 4.292340 0.000000 13 H 4.426688 1.820707 0.000000 14 H 3.142816 3.077961 2.396863 0.000000 15 H 3.243400 2.700525 3.838700 3.069454 0.000000 16 H 2.845750 3.844370 4.252918 2.416257 1.801635 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 0.459991 -1.474226 0.148017 2 6 0 1.324161 -0.490986 -0.327050 3 6 0 1.720030 0.640190 0.365852 4 6 0 -1.620437 -0.727507 -0.116646 5 6 0 -1.355197 0.579379 0.294036 6 6 0 -0.546975 1.476146 -0.367514 7 1 0 0.432636 -2.416975 -0.365831 8 1 0 0.290838 -1.542472 1.204924 9 1 0 1.630145 -0.545480 -1.358623 10 1 0 2.387021 1.339737 -0.101293 11 1 0 1.455574 0.811525 1.387960 12 1 0 -1.487417 -1.034178 -1.133222 13 1 0 -2.327887 -1.291387 0.461276 14 1 0 -1.684820 0.868180 1.278397 15 1 0 -0.186739 1.321393 -1.362038 16 1 0 -0.398787 2.471680 0.008277 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6373982 3.2705124 2.1903185 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7348851111 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_QST2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 -0.003895 -0.000538 0.013694 Ang= -1.63 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.594200925 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0027 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009886705 0.018391662 0.030673160 2 6 -0.008660891 0.012410911 -0.035798526 3 6 0.005204958 -0.025598996 0.037532693 4 6 0.031894248 -0.011256994 -0.030369318 5 6 -0.026143541 -0.009046369 -0.029244149 6 6 0.001266132 0.014693228 0.014832724 7 1 -0.002759060 -0.001020707 0.003117107 8 1 0.006518766 0.000897172 -0.004472892 9 1 0.003553365 0.000863875 -0.000175973 10 1 -0.001773241 0.001800290 0.000345969 11 1 0.004371158 0.001472878 -0.000623074 12 1 -0.012490489 -0.002752546 0.006120653 13 1 0.009742014 -0.000085680 -0.001620050 14 1 -0.000443963 -0.001214501 0.002400766 15 1 -0.000883978 -0.001629101 0.005575295 16 1 0.000491226 0.002074878 0.001705616 ------------------------------------------------------------------- Cartesian Forces: Max 0.037532693 RMS 0.014123029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029915255 RMS 0.008563106 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 --- -0.10374 0.00408 0.00970 0.02045 0.02100 Eigenvalues --- 0.02237 0.02273 0.02477 0.02609 0.02757 Eigenvalues --- 0.02857 0.03346 0.03638 0.05550 0.05892 Eigenvalues --- 0.07375 0.08504 0.09346 0.09594 0.11507 Eigenvalues --- 0.12158 0.12744 0.13748 0.14227 0.15811 Eigenvalues --- 0.15894 0.18281 0.21460 0.36030 0.36031 Eigenvalues --- 0.36034 0.36055 0.36062 0.36063 0.36064 Eigenvalues --- 0.36088 0.36367 0.36377 0.40749 0.43636 Eigenvalues --- 0.44228 0.455761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D3 A16 D1 A10 D22 1 0.22984 0.22689 0.22588 -0.20149 0.19336 A1 D4 D2 D20 A25 1 0.18086 0.17660 0.17264 0.16638 -0.16513 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03360 0.13269 0.04015 -0.10374 2 R2 -0.63530 -0.03402 -0.03018 0.00408 3 R3 0.00204 0.00313 -0.00217 0.00970 4 R4 0.00184 0.00166 -0.00312 0.02045 5 R5 -0.04492 -0.11713 0.00168 0.02100 6 R6 -0.00002 -0.00203 -0.00067 0.02237 7 R7 0.66981 -0.03845 -0.00197 0.02273 8 R8 -0.00142 -0.00272 -0.00312 0.02477 9 R9 -0.00090 0.00329 0.00481 0.02609 10 R10 -0.03018 0.11266 -0.00469 0.02757 11 R11 -0.00093 0.00086 -0.00599 0.02857 12 R12 -0.00142 0.00283 0.00179 0.03346 13 R13 0.04111 -0.14574 0.00789 0.03638 14 R14 -0.00003 -0.00204 -0.01253 0.05550 15 R15 0.00203 0.00000 -0.01552 0.05892 16 R16 0.00202 -0.00220 -0.00060 0.07375 17 A1 0.08854 0.18086 -0.00535 0.08504 18 A2 -0.01189 -0.12046 -0.00025 0.09346 19 A3 -0.00934 -0.01628 -0.00466 0.09594 20 A4 -0.02463 -0.05991 -0.01152 0.11507 21 A5 0.01090 0.09626 0.00041 0.12158 22 A6 -0.01410 -0.00665 0.00018 0.12744 23 A7 0.00353 -0.02553 0.00044 0.13748 24 A8 -0.00330 -0.00578 -0.00106 0.14227 25 A9 0.00017 0.03652 0.00174 0.15811 26 A10 -0.07379 -0.20149 -0.00531 0.15894 27 A11 -0.00016 0.12060 0.03193 0.18281 28 A12 -0.00564 -0.07454 -0.00228 0.21460 29 A13 0.01573 0.04826 0.00052 0.36030 30 A14 0.01055 -0.05055 0.00000 0.36031 31 A15 0.01010 -0.02410 0.00010 0.36034 32 A16 -0.07094 0.22689 0.00069 0.36055 33 A17 -0.00482 0.06917 0.00054 0.36062 34 A18 0.01511 -0.06466 -0.00038 0.36063 35 A19 0.01136 0.02030 -0.00026 0.36064 36 A20 -0.00258 -0.13317 -0.00054 0.36088 37 A21 0.01458 0.00420 -0.00019 0.36367 38 A22 -0.01531 -0.06727 -0.00075 0.36377 39 A23 0.00748 0.01447 0.00189 0.40749 40 A24 0.00887 0.05253 0.00212 0.43636 41 A25 0.08140 -0.16513 -0.04583 0.44228 42 A26 0.00331 -0.07936 -0.00186 0.45576 43 A27 -0.02880 0.03888 0.000001000.00000 44 A28 0.00365 -0.04505 0.000001000.00000 45 A29 -0.00304 0.11998 0.000001000.00000 46 A30 -0.01450 -0.02375 0.000001000.00000 47 D1 0.07284 0.22588 0.000001000.00000 48 D2 0.06905 0.17264 0.000001000.00000 49 D3 0.06447 0.22984 0.000001000.00000 50 D4 0.06068 0.17660 0.000001000.00000 51 D5 -0.00188 -0.02247 0.000001000.00000 52 D6 -0.00567 -0.07571 0.000001000.00000 53 D7 -0.01743 0.12358 0.000001000.00000 54 D8 0.03573 0.00187 0.000001000.00000 55 D9 0.07411 0.12346 0.000001000.00000 56 D10 -0.09806 0.10228 0.000001000.00000 57 D11 -0.04489 -0.01943 0.000001000.00000 58 D12 -0.00651 0.10217 0.000001000.00000 59 D13 -0.04562 0.02549 0.000001000.00000 60 D14 0.00754 -0.09621 0.000001000.00000 61 D15 0.04592 0.02538 0.000001000.00000 62 D16 0.06080 0.10115 0.000001000.00000 63 D17 0.04245 0.11665 0.000001000.00000 64 D18 -0.01319 -0.16394 0.000001000.00000 65 D19 0.06429 0.15088 0.000001000.00000 66 D20 0.04595 0.16638 0.000001000.00000 67 D21 -0.00969 -0.11422 0.000001000.00000 68 D22 0.00185 0.19336 0.000001000.00000 69 D23 0.04203 0.09575 0.000001000.00000 70 D24 0.08714 0.13456 0.000001000.00000 71 D25 -0.09512 0.13321 0.000001000.00000 72 D26 -0.05493 0.03560 0.000001000.00000 73 D27 -0.00983 0.07441 0.000001000.00000 74 D28 -0.04533 0.06004 0.000001000.00000 75 D29 -0.00514 -0.03757 0.000001000.00000 76 D30 0.03996 0.00123 0.000001000.00000 77 D31 -0.05349 0.14133 0.000001000.00000 78 D32 -0.06206 0.13755 0.000001000.00000 79 D33 0.02120 -0.12687 0.000001000.00000 80 D34 0.01263 -0.13065 0.000001000.00000 81 D35 -0.04097 0.14661 0.000001000.00000 82 D36 -0.04954 0.14284 0.000001000.00000 83 D37 -0.08565 0.11296 0.000001000.00000 84 D38 0.00557 -0.14830 0.000001000.00000 85 D39 -0.07543 0.14118 0.000001000.00000 86 D40 -0.07726 0.11356 0.000001000.00000 87 D41 0.01397 -0.14771 0.000001000.00000 88 D42 -0.06704 0.14178 0.000001000.00000 RFO step: Lambda0=1.372083697D-02 Lambda=-3.85769726D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.462 Iteration 1 RMS(Cart)= 0.04977606 RMS(Int)= 0.00870236 Iteration 2 RMS(Cart)= 0.01327616 RMS(Int)= 0.00049223 Iteration 3 RMS(Cart)= 0.00003108 RMS(Int)= 0.00049172 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00049172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63157 0.02836 0.00000 0.00207 0.00215 2.63371 R2 5.97119 -0.00092 0.00000 -0.02142 -0.02119 5.95000 R3 2.02964 0.00025 0.00000 -0.00032 -0.00032 2.02932 R4 2.02679 0.00082 0.00000 0.00157 0.00157 2.02836 R5 2.61601 -0.02319 0.00000 -0.00111 -0.00121 2.61481 R6 2.03595 -0.00053 0.00000 -0.00039 -0.00039 2.03556 R7 6.88185 -0.02992 0.00000 -0.28298 -0.28316 6.59869 R8 2.02868 -0.00057 0.00000 -0.00009 -0.00009 2.02859 R9 2.02121 0.00072 0.00000 0.00147 0.00147 2.02268 R10 2.63680 0.02480 0.00000 0.00100 0.00088 2.63768 R11 2.02224 0.00069 0.00000 0.00211 0.00211 2.02435 R12 2.02866 0.00022 0.00000 -0.00064 -0.00064 2.02801 R13 2.60142 -0.02847 0.00000 0.00168 0.00177 2.60319 R14 2.03619 -0.00081 0.00000 -0.00047 -0.00047 2.03572 R15 2.02015 0.00037 0.00000 0.00215 0.00215 2.02230 R16 2.03026 -0.00052 0.00000 -0.00008 -0.00008 2.03018 A1 1.02726 0.00980 0.00000 -0.04247 -0.04148 0.98579 A2 2.06275 -0.00719 0.00000 0.01293 0.01274 2.07548 A3 2.07028 0.00191 0.00000 0.00508 0.00427 2.07455 A4 2.39411 -0.00751 0.00000 0.00864 0.00872 2.40284 A5 1.74155 0.00417 0.00000 -0.00500 -0.00529 1.73627 A6 1.99499 0.00173 0.00000 0.00322 0.00317 1.99816 A7 2.19401 -0.00553 0.00000 -0.02225 -0.02229 2.17172 A8 2.05689 0.00083 0.00000 0.01063 0.01040 2.06729 A9 2.02569 0.00462 0.00000 0.00769 0.00731 2.03300 A10 0.88213 -0.01448 0.00000 0.02196 0.02193 0.90406 A11 2.08556 0.01358 0.00000 0.01722 0.01732 2.10288 A12 2.13946 -0.01012 0.00000 -0.01711 -0.01919 2.12027 A13 2.42948 0.00412 0.00000 -0.00846 -0.00938 2.42010 A14 1.53076 0.00305 0.00000 0.02624 0.02813 1.55889 A15 2.05451 -0.00325 0.00000 -0.00672 -0.00764 2.04687 A16 0.97022 0.01416 0.00000 -0.01650 -0.01660 0.95362 A17 1.69055 0.00375 0.00000 0.01080 0.01046 1.70101 A18 2.38975 -0.00910 0.00000 -0.00648 -0.00609 2.38366 A19 2.12278 0.00252 0.00000 -0.00878 -0.00900 2.11378 A20 2.04743 -0.00873 0.00000 0.00909 0.00935 2.05678 A21 2.02951 0.00236 0.00000 0.00100 0.00098 2.03049 A22 2.18989 -0.00781 0.00000 -0.01824 -0.01873 2.17116 A23 2.05078 0.00179 0.00000 0.00638 0.00659 2.05738 A24 2.03088 0.00590 0.00000 0.00857 0.00859 2.03947 A25 1.04771 -0.01725 0.00000 -0.02155 -0.02120 1.02651 A26 1.47990 0.00433 0.00000 0.04075 0.04090 1.52080 A27 2.44057 0.00451 0.00000 0.00960 0.00910 2.44967 A28 2.15390 -0.01030 0.00000 -0.02625 -0.02657 2.12733 A29 2.11358 0.01260 0.00000 0.01253 0.01215 2.12573 A30 1.99661 -0.00164 0.00000 0.00116 -0.00015 1.99646 D1 1.14299 0.00628 0.00000 -0.07119 -0.07191 1.07109 D2 -1.87009 0.00674 0.00000 -0.03378 -0.03438 -1.90447 D3 -2.86395 0.00167 0.00000 -0.07337 -0.07346 -2.93741 D4 0.40615 0.00214 0.00000 -0.03596 -0.03593 0.37022 D5 -0.32409 -0.00394 0.00000 -0.03526 -0.03568 -0.35977 D6 2.94601 -0.00348 0.00000 0.00215 0.00185 2.94786 D7 -2.96476 -0.00331 0.00000 -0.04254 -0.04254 -3.00731 D8 0.98502 0.00263 0.00000 0.01405 0.01441 0.99943 D9 -1.15037 -0.00334 0.00000 -0.04886 -0.04911 -1.19948 D10 1.58699 -0.00531 0.00000 -0.01635 -0.01642 1.57058 D11 -0.74641 0.00063 0.00000 0.04023 0.04053 -0.70588 D12 -2.88180 -0.00534 0.00000 -0.02267 -0.02299 -2.90479 D13 -0.91181 -0.00473 0.00000 -0.02845 -0.02813 -0.93994 D14 3.03797 0.00121 0.00000 0.02814 0.02882 3.06679 D15 0.90258 -0.00476 0.00000 -0.03477 -0.03470 0.86788 D16 -0.84038 0.00319 0.00000 -0.00824 -0.00812 -0.84850 D17 -3.13311 0.00640 0.00000 0.01239 0.01224 -3.12086 D18 0.10239 0.00388 0.00000 0.09737 0.09667 0.19906 D19 2.17474 0.00250 0.00000 -0.04481 -0.04473 2.13001 D20 -0.11799 0.00571 0.00000 -0.02418 -0.02436 -0.14235 D21 3.11751 0.00318 0.00000 0.06080 0.06007 -3.10561 D22 -2.83807 -0.00378 0.00000 -0.06764 -0.06676 -2.90483 D23 -0.67559 -0.00788 0.00000 -0.08147 -0.08080 -0.75639 D24 1.79257 -0.00983 0.00000 -0.06914 -0.06853 1.72404 D25 -1.24495 -0.00014 0.00000 -0.00614 -0.00613 -1.25108 D26 0.91753 -0.00424 0.00000 -0.01997 -0.02017 0.89736 D27 -2.89749 -0.00619 0.00000 -0.00764 -0.00790 -2.90539 D28 1.05455 0.00261 0.00000 0.01317 0.01344 1.06798 D29 -3.06616 -0.00149 0.00000 -0.00066 -0.00061 -3.06676 D30 -0.59800 -0.00344 0.00000 0.01167 0.01166 -0.58634 D31 0.94861 0.00742 0.00000 -0.02616 -0.02656 0.92205 D32 -2.02316 0.00757 0.00000 -0.00338 -0.00380 -2.02696 D33 -0.36768 -0.00741 0.00000 -0.03611 -0.03634 -0.40401 D34 2.94374 -0.00726 0.00000 -0.01333 -0.01358 2.93016 D35 -3.06572 0.00178 0.00000 -0.03987 -0.04010 -3.10582 D36 0.24569 0.00193 0.00000 -0.01709 -0.01735 0.22835 D37 -0.83017 0.00187 0.00000 0.00084 0.00040 -0.82977 D38 0.21020 0.00063 0.00000 0.06983 0.06926 0.27946 D39 3.13125 0.00431 0.00000 -0.00157 -0.00157 3.12968 D40 2.14333 0.00139 0.00000 -0.02186 -0.02228 2.12105 D41 -3.09949 0.00015 0.00000 0.04713 0.04658 -3.05291 D42 -0.17844 0.00382 0.00000 -0.02427 -0.02425 -0.20269 Item Value Threshold Converged? Maximum Force 0.029915 0.000450 NO RMS Force 0.008563 0.000300 NO Maximum Displacement 0.215486 0.001800 NO RMS Displacement 0.060854 0.001200 NO Predicted change in Energy=-1.123380D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.853935 0.944245 0.596256 2 6 0 -1.310288 0.451249 -0.624850 3 6 0 -2.042549 1.185844 -1.540699 4 6 0 -2.583184 0.861231 1.893766 5 6 0 -3.494612 1.391256 0.979089 6 6 0 -3.901317 0.754024 -0.172503 7 1 0 -0.138354 0.369330 1.153584 8 1 0 -0.770729 2.006265 0.727759 9 1 0 -1.221355 -0.604847 -0.817334 10 1 0 -2.378663 0.736005 -2.455595 11 1 0 -2.154717 2.246014 -1.445193 12 1 0 -2.417645 -0.194979 1.961419 13 1 0 -2.366051 1.434594 2.774572 14 1 0 -3.769905 2.427335 1.085081 15 1 0 -3.742091 -0.293094 -0.325542 16 1 0 -4.614601 1.196901 -0.842769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393701 0.000000 3 C 2.457184 1.383697 0.000000 4 C 2.163498 2.851627 3.491878 0.000000 5 C 2.705467 2.868362 2.915478 1.395801 0.000000 6 C 3.148605 2.647588 2.348074 2.453250 1.377547 7 H 1.073870 2.131424 3.398796 2.601351 3.512726 8 H 1.073360 2.130434 2.726998 2.440424 2.803737 9 H 2.129066 1.077171 2.098616 3.369574 3.518417 10 H 3.417888 2.138724 1.073481 4.355967 3.670388 11 H 2.748482 2.146440 1.070356 3.640035 2.898805 12 H 2.367845 2.886631 3.783147 1.071242 2.154291 13 H 2.696664 3.692922 4.334524 1.073178 2.121153 14 H 3.307776 3.588662 3.379317 2.124843 1.077257 15 H 3.274471 2.560722 2.559748 2.756966 2.144841 16 H 4.034506 3.394403 2.665086 3.424610 2.147398 6 7 8 9 10 6 C 0.000000 7 H 4.008290 0.000000 8 H 3.489865 1.805763 0.000000 9 H 3.073196 2.450802 3.067292 0.000000 10 H 2.744323 4.263755 3.785863 2.412705 0.000000 11 H 2.626097 3.786991 2.587397 3.064764 1.830625 12 H 2.766860 2.483185 3.013258 3.052961 4.514229 13 H 3.391971 2.953815 2.657311 4.286192 5.276631 14 H 2.097322 4.174714 3.049596 4.394135 4.163237 15 H 1.070155 3.951397 3.901985 2.587113 2.730404 16 H 1.074324 4.970623 4.230483 3.842013 2.795184 11 12 13 14 15 11 H 0.000000 12 H 4.199117 0.000000 13 H 4.302265 1.821918 0.000000 14 H 3.007324 3.077841 2.410544 0.000000 15 H 3.196943 2.644613 3.806455 3.064534 0.000000 16 H 2.741274 3.824581 4.265869 2.438051 1.802466 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 0.380886 -1.506141 0.175571 2 6 0 1.260722 -0.549047 -0.326688 3 6 0 1.634440 0.600258 0.347143 4 6 0 -1.583372 -0.660547 -0.152123 5 6 0 -1.280508 0.625623 0.297656 6 6 0 -0.424277 1.493058 -0.344263 7 1 0 0.296456 -2.449875 -0.329835 8 1 0 0.215430 -1.552527 1.235087 9 1 0 1.562722 -0.620794 -1.358165 10 1 0 2.303445 1.305461 -0.108360 11 1 0 1.404929 0.740461 1.383160 12 1 0 -1.469777 -0.927342 -1.183373 13 1 0 -2.291614 -1.235453 0.413198 14 1 0 -1.596746 0.899615 1.290331 15 1 0 -0.122951 1.341770 -1.359914 16 1 0 -0.229241 2.479454 0.034095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5897328 3.5645662 2.3069576 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 226.7988444462 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_QST2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999797 -0.001273 0.003186 0.019854 Ang= -2.31 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724288. 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) = -231.603960731 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0024 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 -0.013161760 0.010847839 0.020348002 2 6 0.002465110 0.011106862 -0.029184535 3 6 0.004570633 -0.019881878 0.032485890 4 6 0.025298434 -0.005416794 -0.029328931 5 6 -0.024340167 -0.006766233 -0.016374066 6 6 0.001672178 0.010552430 0.010955919 7 1 -0.001782424 -0.001006122 0.001838214 8 1 0.005772847 0.000282494 -0.004168254 9 1 0.002917068 0.000788111 0.000702042 10 1 -0.000432715 0.000808518 0.000503457 11 1 0.003058009 0.000947839 -0.001565887 12 1 -0.010365988 -0.001532905 0.005775081 13 1 0.006372743 -0.000954795 -0.000406398 14 1 0.000283725 -0.000937898 0.001864061 15 1 -0.002204327 -0.001195389 0.004003349 16 1 -0.000123366 0.002357922 0.002552057 ------------------------------------------------------------------- Cartesian Forces: Max 0.032485890 RMS 0.011303708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022307498 RMS 0.006436488 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 --- -0.09444 0.00699 0.00956 0.02048 0.02104 Eigenvalues --- 0.02195 0.02295 0.02481 0.02613 0.02765 Eigenvalues --- 0.02890 0.03320 0.03657 0.05579 0.06805 Eigenvalues --- 0.07415 0.08615 0.09456 0.09665 0.11510 Eigenvalues --- 0.12255 0.12762 0.13742 0.14113 0.15742 Eigenvalues --- 0.15798 0.18231 0.21720 0.36030 0.36031 Eigenvalues --- 0.36034 0.36055 0.36063 0.36063 0.36065 Eigenvalues --- 0.36088 0.36367 0.36378 0.41110 0.43515 Eigenvalues --- 0.44115 0.456591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D3 D1 A10 A16 D22 1 0.22100 0.21734 -0.21127 0.20961 0.18141 A25 D20 D4 D2 D39 1 -0.18070 0.17230 0.17132 0.16767 0.15251 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03391 0.13803 0.03311 -0.09444 2 R2 -0.63938 -0.07066 -0.02191 0.00699 3 R3 0.00194 0.00283 -0.00461 0.00956 4 R4 0.00168 0.00260 -0.00219 0.02048 5 R5 -0.04175 -0.10917 0.00084 0.02104 6 R6 -0.00001 -0.00147 0.00011 0.02195 7 R7 0.66954 -0.14267 -0.00110 0.02295 8 R8 -0.00150 -0.00223 0.00332 0.02481 9 R9 -0.00108 0.00383 0.00413 0.02613 10 R10 -0.03063 0.11273 -0.00196 0.02765 11 R11 -0.00111 0.00182 -0.00260 0.02890 12 R12 -0.00149 0.00204 0.00186 0.03320 13 R13 0.03852 -0.13876 -0.00455 0.03657 14 R14 -0.00001 -0.00139 -0.00221 0.05579 15 R15 0.00180 0.00069 -0.01351 0.06805 16 R16 0.00192 -0.00185 0.00142 0.07415 17 A1 0.08350 0.14972 0.00358 0.08615 18 A2 -0.00888 -0.11014 -0.00131 0.09456 19 A3 -0.00925 -0.01361 -0.00502 0.09665 20 A4 -0.02300 -0.05344 -0.00847 0.11510 21 A5 0.01116 0.10114 -0.00012 0.12255 22 A6 -0.01402 -0.00604 0.00066 0.12762 23 A7 0.00367 -0.03151 0.00048 0.13742 24 A8 -0.00192 0.00234 -0.00033 0.14113 25 A9 -0.00127 0.03543 0.00173 0.15742 26 A10 -0.07262 -0.21127 0.00428 0.15798 27 A11 -0.00215 0.13154 0.02496 0.18231 28 A12 -0.00122 -0.06941 -0.00796 0.21720 29 A13 0.01801 0.04434 0.00030 0.36030 30 A14 0.00395 -0.04730 -0.00004 0.36031 31 A15 0.01204 -0.02091 -0.00014 0.36034 32 A16 -0.06959 0.20961 0.00045 0.36055 33 A17 -0.00689 0.08238 0.00040 0.36063 34 A18 0.01626 -0.06827 -0.00043 0.36063 35 A19 0.01127 0.01127 -0.00062 0.36065 36 A20 -0.00321 -0.12499 -0.00019 0.36088 37 A21 0.01472 0.00459 -0.00027 0.36367 38 A22 -0.01028 -0.07374 -0.00080 0.36378 39 A23 0.00420 0.01850 -0.00690 0.41110 40 A24 0.00701 0.05364 0.00017 0.43515 41 A25 0.07779 -0.18070 -0.03027 0.44115 42 A26 0.00468 -0.07921 0.00198 0.45659 43 A27 -0.02679 0.04665 0.000001000.00000 44 A28 0.00023 -0.04434 0.000001000.00000 45 A29 -0.00231 0.13114 0.000001000.00000 46 A30 -0.01501 -0.01866 0.000001000.00000 47 D1 0.07357 0.21734 0.000001000.00000 48 D2 0.07016 0.16767 0.000001000.00000 49 D3 0.06284 0.22100 0.000001000.00000 50 D4 0.05942 0.17132 0.000001000.00000 51 D5 -0.00282 -0.02810 0.000001000.00000 52 D6 -0.00624 -0.07778 0.000001000.00000 53 D7 -0.01128 0.12310 0.000001000.00000 54 D8 0.03757 0.00956 0.000001000.00000 55 D9 0.07910 0.11980 0.000001000.00000 56 D10 -0.09429 0.11616 0.000001000.00000 57 D11 -0.04544 0.00262 0.000001000.00000 58 D12 -0.00391 0.11286 0.000001000.00000 59 D13 -0.04398 0.01428 0.000001000.00000 60 D14 0.00486 -0.09926 0.000001000.00000 61 D15 0.04639 0.01098 0.000001000.00000 62 D16 0.06259 0.09041 0.000001000.00000 63 D17 0.04613 0.12622 0.000001000.00000 64 D18 -0.01336 -0.14877 0.000001000.00000 65 D19 0.06588 0.13649 0.000001000.00000 66 D20 0.04941 0.17230 0.000001000.00000 67 D21 -0.01008 -0.10269 0.000001000.00000 68 D22 0.00241 0.18141 0.000001000.00000 69 D23 0.04321 0.06871 0.000001000.00000 70 D24 0.08727 0.12688 0.000001000.00000 71 D25 -0.09177 0.14255 0.000001000.00000 72 D26 -0.05097 0.02986 0.000001000.00000 73 D27 -0.00690 0.08803 0.000001000.00000 74 D28 -0.04485 0.07738 0.000001000.00000 75 D29 -0.00404 -0.03532 0.000001000.00000 76 D30 0.04002 0.02285 0.000001000.00000 77 D31 -0.05758 0.13996 0.000001000.00000 78 D32 -0.06431 0.14352 0.000001000.00000 79 D33 0.01806 -0.13821 0.000001000.00000 80 D34 0.01134 -0.13465 0.000001000.00000 81 D35 -0.04317 0.13808 0.000001000.00000 82 D36 -0.04989 0.14164 0.000001000.00000 83 D37 -0.07968 0.12498 0.000001000.00000 84 D38 0.00476 -0.13293 0.000001000.00000 85 D39 -0.06999 0.15251 0.000001000.00000 86 D40 -0.07327 0.11810 0.000001000.00000 87 D41 0.01116 -0.13981 0.000001000.00000 88 D42 -0.06359 0.14563 0.000001000.00000 RFO step: Lambda0=1.044953072D-02 Lambda=-2.51834480D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.605 Iteration 1 RMS(Cart)= 0.04654735 RMS(Int)= 0.00743454 Iteration 2 RMS(Cart)= 0.01071049 RMS(Int)= 0.00091179 Iteration 3 RMS(Cart)= 0.00002120 RMS(Int)= 0.00091166 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63371 0.01413 0.00000 -0.02115 -0.02109 2.61262 R2 5.95000 0.00328 0.00000 0.07188 0.07200 6.02200 R3 2.02932 0.00030 0.00000 0.00006 0.00006 2.02938 R4 2.02836 0.00022 0.00000 0.00000 0.00000 2.02836 R5 2.61481 -0.02086 0.00000 -0.00791 -0.00717 2.60764 R6 2.03556 -0.00066 0.00000 -0.00158 -0.00158 2.03397 R7 6.59869 -0.02031 0.00000 -0.26966 -0.27036 6.32833 R8 2.02859 -0.00063 0.00000 -0.00082 -0.00082 2.02777 R9 2.02268 0.00048 0.00000 0.00093 0.00093 2.02361 R10 2.63768 0.01463 0.00000 -0.01285 -0.01222 2.62546 R11 2.02435 0.00027 0.00000 0.00095 0.00095 2.02530 R12 2.02801 0.00045 0.00000 0.00063 0.00063 2.02864 R13 2.60319 -0.02231 0.00000 0.00451 0.00449 2.60768 R14 2.03572 -0.00079 0.00000 -0.00172 -0.00172 2.03400 R15 2.02230 0.00027 0.00000 0.00200 0.00200 2.02430 R16 2.03018 -0.00054 0.00000 -0.00041 -0.00041 2.02976 A1 0.98579 0.01296 0.00000 -0.00227 -0.00164 0.98415 A2 2.07548 -0.00859 0.00000 -0.00152 -0.00172 2.07377 A3 2.07455 0.00166 0.00000 0.01043 0.01014 2.08469 A4 2.40284 -0.00553 0.00000 0.01363 0.01317 2.41601 A5 1.73627 0.00115 0.00000 -0.02413 -0.02382 1.71244 A6 1.99816 0.00252 0.00000 0.00382 0.00385 2.00201 A7 2.17172 -0.00511 0.00000 -0.02176 -0.02227 2.14946 A8 2.06729 -0.00009 0.00000 -0.00086 -0.00218 2.06510 A9 2.03300 0.00489 0.00000 0.01113 0.00990 2.04290 A10 0.90406 -0.00840 0.00000 0.06681 0.06835 0.97242 A11 2.10288 0.00871 0.00000 0.00297 0.00196 2.10484 A12 2.12027 -0.00630 0.00000 -0.00915 -0.01366 2.10661 A13 2.42010 0.00381 0.00000 -0.00260 -0.00432 2.41578 A14 1.55889 0.00113 0.00000 0.02062 0.02277 1.58166 A15 2.04687 -0.00230 0.00000 -0.01251 -0.01382 2.03305 A16 0.95362 0.01501 0.00000 0.01187 0.01263 0.96625 A17 1.70101 0.00223 0.00000 0.00240 0.00157 1.70258 A18 2.38366 -0.00684 0.00000 0.00470 0.00530 2.38896 A19 2.11378 0.00259 0.00000 -0.00006 -0.00025 2.11352 A20 2.05678 -0.00884 0.00000 -0.00317 -0.00346 2.05332 A21 2.03049 0.00199 0.00000 -0.00481 -0.00470 2.02579 A22 2.17116 -0.00599 0.00000 -0.01239 -0.01219 2.15897 A23 2.05738 0.00072 0.00000 -0.00291 -0.00330 2.05407 A24 2.03947 0.00503 0.00000 0.00705 0.00611 2.04559 A25 1.02651 -0.01108 0.00000 0.00188 0.00255 1.02906 A26 1.52080 0.00256 0.00000 0.04836 0.04907 1.56987 A27 2.44967 0.00389 0.00000 0.01270 0.01151 2.46117 A28 2.12733 -0.00622 0.00000 -0.01713 -0.01881 2.10852 A29 2.12573 0.00790 0.00000 -0.00658 -0.00749 2.11824 A30 1.99646 -0.00130 0.00000 -0.00230 -0.00473 1.99173 D1 1.07109 0.00285 0.00000 -0.13464 -0.13377 0.93732 D2 -1.90447 0.00465 0.00000 -0.05104 -0.05066 -1.95513 D3 -2.93741 0.00170 0.00000 -0.11790 -0.11740 -3.05481 D4 0.37022 0.00349 0.00000 -0.03430 -0.03429 0.33593 D5 -0.35977 -0.00590 0.00000 -0.09246 -0.09216 -0.45193 D6 2.94786 -0.00410 0.00000 -0.00886 -0.00905 2.93882 D7 -3.00731 -0.00174 0.00000 -0.04579 -0.04538 -3.05269 D8 0.99943 0.00208 0.00000 0.01818 0.01885 1.01828 D9 -1.19948 -0.00251 0.00000 -0.05848 -0.05846 -1.25794 D10 1.57058 -0.00430 0.00000 -0.03400 -0.03405 1.53653 D11 -0.70588 -0.00047 0.00000 0.02997 0.03019 -0.67569 D12 -2.90479 -0.00507 0.00000 -0.04669 -0.04712 -2.95191 D13 -0.93994 -0.00268 0.00000 -0.01678 -0.01668 -0.95662 D14 3.06679 0.00115 0.00000 0.04718 0.04755 3.11434 D15 0.86788 -0.00345 0.00000 -0.02947 -0.02976 0.83812 D16 -0.84850 0.00459 0.00000 0.02872 0.03006 -0.81844 D17 -3.12086 0.00525 0.00000 0.02655 0.02599 -3.09488 D18 0.19906 0.00474 0.00000 0.15335 0.15319 0.35225 D19 2.13001 0.00242 0.00000 -0.05436 -0.05306 2.07695 D20 -0.14235 0.00308 0.00000 -0.05653 -0.05714 -0.19949 D21 -3.10561 0.00256 0.00000 0.07028 0.07007 -3.03554 D22 -2.90483 -0.00273 0.00000 -0.08859 -0.08764 -2.99247 D23 -0.75639 -0.00575 0.00000 -0.09413 -0.09288 -0.84927 D24 1.72404 -0.00803 0.00000 -0.09252 -0.09162 1.63242 D25 -1.25108 0.00010 0.00000 -0.01000 -0.01001 -1.26109 D26 0.89736 -0.00292 0.00000 -0.01554 -0.01525 0.88211 D27 -2.90539 -0.00520 0.00000 -0.01393 -0.01399 -2.91939 D28 1.06798 0.00158 0.00000 -0.00390 -0.00480 1.06318 D29 -3.06676 -0.00144 0.00000 -0.00945 -0.01004 -3.07680 D30 -0.58634 -0.00372 0.00000 -0.00783 -0.00878 -0.59512 D31 0.92205 0.00550 0.00000 -0.05231 -0.05332 0.86873 D32 -2.02696 0.00643 0.00000 -0.00135 -0.00258 -2.02954 D33 -0.40401 -0.00747 0.00000 -0.06536 -0.06581 -0.46982 D34 2.93016 -0.00654 0.00000 -0.01441 -0.01507 2.91509 D35 -3.10582 0.00291 0.00000 -0.04377 -0.04386 3.13350 D36 0.22835 0.00384 0.00000 0.00718 0.00688 0.23522 D37 -0.82977 0.00323 0.00000 0.02436 0.02325 -0.80652 D38 0.27946 0.00226 0.00000 0.11737 0.11641 0.39587 D39 3.12968 0.00365 0.00000 0.00692 0.00689 3.13657 D40 2.12105 0.00190 0.00000 -0.02710 -0.02820 2.09285 D41 -3.05291 0.00092 0.00000 0.06591 0.06496 -2.98795 D42 -0.20269 0.00231 0.00000 -0.04454 -0.04456 -0.24725 Item Value Threshold Converged? Maximum Force 0.022307 0.000450 NO RMS Force 0.006436 0.000300 NO Maximum Displacement 0.169767 0.001800 NO RMS Displacement 0.052528 0.001200 NO Predicted change in Energy=-8.553802D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.818065 0.960948 0.596871 2 6 0 -1.262042 0.453286 -0.610019 3 6 0 -2.100167 1.147645 -1.458281 4 6 0 -2.583928 0.846249 1.841667 5 6 0 -3.502690 1.395108 0.955730 6 6 0 -3.893719 0.783963 -0.218060 7 1 0 -0.103644 0.395199 1.165025 8 1 0 -0.758050 2.024071 0.732031 9 1 0 -1.138053 -0.599253 -0.797850 10 1 0 -2.454005 0.697401 -2.365758 11 1 0 -2.191302 2.212173 -1.386215 12 1 0 -2.444568 -0.214314 1.908148 13 1 0 -2.344289 1.409741 2.723415 14 1 0 -3.755638 2.434206 1.077443 15 1 0 -3.798598 -0.275672 -0.343050 16 1 0 -4.611237 1.240621 -0.874055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382542 0.000000 3 C 2.429464 1.379905 0.000000 4 C 2.163549 2.812929 3.348810 0.000000 5 C 2.743079 2.891211 2.802812 1.389336 0.000000 6 C 3.186704 2.681175 2.210710 2.441702 1.379922 7 H 1.073903 2.120388 3.381423 2.610192 3.549244 8 H 1.073360 2.126611 2.714198 2.439752 2.824656 9 H 2.117042 1.076333 2.100830 3.338725 3.555844 10 H 3.394544 2.136114 1.073050 4.212062 3.552298 11 H 2.717347 2.135342 1.070850 3.526915 2.805716 12 H 2.397123 2.860983 3.647793 1.071744 2.148712 13 H 2.655742 3.632884 4.197008 1.073512 2.113484 14 H 3.321261 3.604108 3.290246 2.116259 1.076346 15 H 3.360990 2.652690 2.480774 2.739912 2.136796 16 H 4.077989 3.450612 2.579814 3.411841 2.144961 6 7 8 9 10 6 C 0.000000 7 H 4.053237 0.000000 8 H 3.503278 1.808026 0.000000 9 H 3.137377 2.431423 3.060518 0.000000 10 H 2.587060 4.252288 3.772614 2.423092 0.000000 11 H 2.510497 3.764112 2.564480 3.059350 1.822925 12 H 2.759956 2.530546 3.039402 3.029453 4.370078 13 H 3.382988 2.911763 2.619001 4.229701 5.139956 14 H 2.102546 4.183573 3.045169 4.423839 4.070182 15 H 1.071212 4.046856 3.961003 2.718464 2.616515 16 H 1.074104 5.019062 4.247394 3.931152 2.678418 11 12 13 14 15 11 H 0.000000 12 H 4.099367 0.000000 13 H 4.190031 1.819965 0.000000 14 H 2.926783 3.069794 2.398053 0.000000 15 H 3.140218 2.627747 3.789305 3.059916 0.000000 16 H 2.657501 3.814701 4.255519 2.442343 1.800415 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 0.648061 -1.445371 0.199030 2 6 0 1.355673 -0.368843 -0.302758 3 6 0 1.403102 0.860497 0.322230 4 6 0 -1.406422 -0.888819 -0.188645 5 6 0 -1.364132 0.416978 0.283963 6 6 0 -0.636976 1.425004 -0.315465 7 1 0 0.723892 -2.392920 -0.300638 8 1 0 0.460987 -1.508242 1.254091 9 1 0 1.697689 -0.413110 -1.322345 10 1 0 1.930379 1.680856 -0.125459 11 1 0 1.169465 0.954021 1.363089 12 1 0 -1.249570 -1.107359 -1.226081 13 1 0 -1.998508 -1.597674 0.358518 14 1 0 -1.734756 0.601550 1.277489 15 1 0 -0.360657 1.362437 -1.348533 16 1 0 -0.634754 2.423757 0.079741 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5518296 3.7223127 2.3493751 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.2970806132 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_QST2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996397 -0.000999 0.006832 -0.084524 Ang= -9.73 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724463. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.611677141 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0021 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 -0.006077230 0.008120700 0.010588852 2 6 0.002361477 0.001930185 -0.012773338 3 6 -0.007335855 -0.008294138 0.018728616 4 6 0.010993292 -0.002178745 -0.018522216 5 6 -0.009936274 -0.002663601 -0.004155305 6 6 0.005864681 0.002737452 -0.000967262 7 1 -0.002184594 -0.000498508 0.003184875 8 1 0.003725734 -0.000001799 -0.002588849 9 1 0.002266936 0.000222923 0.000057678 10 1 0.001280912 0.000793614 -0.001052602 11 1 0.002806133 0.001013168 -0.002441290 12 1 -0.006508615 -0.000577997 0.003444012 13 1 0.005195023 -0.001545318 0.000319439 14 1 0.000031334 -0.000131709 0.001026100 15 1 -0.001924832 -0.001165983 0.002996061 16 1 -0.000558122 0.002239756 0.002155231 ------------------------------------------------------------------- Cartesian Forces: Max 0.018728616 RMS 0.005887341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013613315 RMS 0.003110058 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 --- -0.09992 0.00930 0.01591 0.02082 0.02124 Eigenvalues --- 0.02211 0.02383 0.02471 0.02777 0.02842 Eigenvalues --- 0.03099 0.03510 0.03702 0.05740 0.06496 Eigenvalues --- 0.07426 0.08362 0.09350 0.09501 0.11333 Eigenvalues --- 0.12243 0.12786 0.13424 0.14382 0.15542 Eigenvalues --- 0.15577 0.18447 0.21725 0.36030 0.36031 Eigenvalues --- 0.36035 0.36055 0.36063 0.36064 0.36065 Eigenvalues --- 0.36089 0.36367 0.36379 0.41729 0.43589 Eigenvalues --- 0.44156 0.457751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D3 A10 D1 A16 A25 1 0.22777 -0.21809 0.21707 0.20963 -0.17919 D22 D20 D4 D2 D18 1 0.17744 0.17595 0.17386 0.16317 -0.16227 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03417 0.13232 0.01057 -0.09992 2 R2 -0.64878 -0.05664 0.00034 0.00930 3 R3 0.00182 0.00223 -0.01408 0.01591 4 R4 0.00154 0.00289 -0.00291 0.02082 5 R5 -0.03793 -0.11681 0.00041 0.02124 6 R6 0.00001 -0.00185 0.00131 0.02211 7 R7 0.66475 -0.09853 0.00012 0.02383 8 R8 -0.00160 -0.00277 0.00251 0.02471 9 R9 -0.00127 0.00299 -0.00326 0.02777 10 R10 -0.03168 0.11082 -0.00498 0.02842 11 R11 -0.00128 0.00190 -0.00098 0.03099 12 R12 -0.00161 0.00135 0.00291 0.03510 13 R13 0.03640 -0.14160 -0.00515 0.03702 14 R14 0.00001 -0.00182 -0.00177 0.05740 15 R15 0.00158 -0.00042 -0.01013 0.06496 16 R16 0.00181 -0.00211 0.00129 0.07426 17 A1 0.07939 0.15569 0.00256 0.08362 18 A2 -0.00565 -0.11234 -0.00274 0.09350 19 A3 -0.01048 -0.00950 -0.00338 0.09501 20 A4 -0.01998 -0.04758 -0.00380 0.11333 21 A5 0.00892 0.09226 -0.00027 0.12243 22 A6 -0.01428 -0.00358 0.00035 0.12786 23 A7 0.00296 -0.02429 0.00110 0.13424 24 A8 0.00213 0.00499 -0.00115 0.14382 25 A9 -0.00458 0.02970 0.00152 0.15542 26 A10 -0.07518 -0.21809 0.00067 0.15577 27 A11 -0.00198 0.13112 -0.01035 0.18447 28 A12 0.00394 -0.04640 -0.00248 0.21725 29 A13 0.01961 0.03831 0.00015 0.36030 30 A14 -0.00070 -0.05462 -0.00022 0.36031 31 A15 0.01430 -0.00945 -0.00055 0.36035 32 A16 -0.07247 0.20963 0.00056 0.36055 33 A17 -0.00594 0.07968 0.00051 0.36063 34 A18 0.01577 -0.06866 0.00018 0.36064 35 A19 0.01151 0.01159 -0.00006 0.36065 36 A20 -0.00149 -0.12873 0.00036 0.36089 37 A21 0.01469 0.00544 0.00004 0.36367 38 A22 -0.00512 -0.06596 0.00003 0.36379 39 A23 -0.00071 0.01543 0.00573 0.41729 40 A24 0.00654 0.04874 -0.00064 0.43589 41 A25 0.07630 -0.17919 -0.01203 0.44156 42 A26 0.00405 -0.09092 -0.00282 0.45775 43 A27 -0.02280 0.05136 0.000001000.00000 44 A28 -0.00515 -0.02417 0.000001000.00000 45 A29 -0.00241 0.13281 0.000001000.00000 46 A30 -0.01507 -0.01121 0.000001000.00000 47 D1 0.06931 0.21707 0.000001000.00000 48 D2 0.06752 0.16317 0.000001000.00000 49 D3 0.05920 0.22777 0.000001000.00000 50 D4 0.05741 0.17386 0.000001000.00000 51 D5 -0.00649 -0.02672 0.000001000.00000 52 D6 -0.00828 -0.08063 0.000001000.00000 53 D7 -0.00551 0.13046 0.000001000.00000 54 D8 0.03835 0.01161 0.000001000.00000 55 D9 0.08446 0.12648 0.000001000.00000 56 D10 -0.09074 0.12066 0.000001000.00000 57 D11 -0.04688 0.00181 0.000001000.00000 58 D12 -0.00077 0.11668 0.000001000.00000 59 D13 -0.04193 0.02129 0.000001000.00000 60 D14 0.00194 -0.09755 0.000001000.00000 61 D15 0.04804 0.01731 0.000001000.00000 62 D16 0.06156 0.07868 0.000001000.00000 63 D17 0.05148 0.12584 0.000001000.00000 64 D18 -0.01357 -0.16227 0.000001000.00000 65 D19 0.06421 0.12879 0.000001000.00000 66 D20 0.05412 0.17595 0.000001000.00000 67 D21 -0.01092 -0.11216 0.000001000.00000 68 D22 0.00210 0.17744 0.000001000.00000 69 D23 0.04169 0.07298 0.000001000.00000 70 D24 0.08720 0.12780 0.000001000.00000 71 D25 -0.08853 0.14157 0.000001000.00000 72 D26 -0.04894 0.03711 0.000001000.00000 73 D27 -0.00343 0.09193 0.000001000.00000 74 D28 -0.04216 0.08022 0.000001000.00000 75 D29 -0.00257 -0.02424 0.000001000.00000 76 D30 0.04294 0.03058 0.000001000.00000 77 D31 -0.05947 0.14201 0.000001000.00000 78 D32 -0.06382 0.14336 0.000001000.00000 79 D33 0.01569 -0.12749 0.000001000.00000 80 D34 0.01134 -0.12614 0.000001000.00000 81 D35 -0.04727 0.14017 0.000001000.00000 82 D36 -0.05162 0.14152 0.000001000.00000 83 D37 -0.06956 0.13293 0.000001000.00000 84 D38 0.00734 -0.13453 0.000001000.00000 85 D39 -0.06315 0.15194 0.000001000.00000 86 D40 -0.06616 0.12739 0.000001000.00000 87 D41 0.01075 -0.14006 0.000001000.00000 88 D42 -0.05974 0.14641 0.000001000.00000 RFO step: Lambda0=1.105187196D-03 Lambda=-1.20015901D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.702 Iteration 1 RMS(Cart)= 0.04151002 RMS(Int)= 0.00795044 Iteration 2 RMS(Cart)= 0.01203630 RMS(Int)= 0.00046719 Iteration 3 RMS(Cart)= 0.00002311 RMS(Int)= 0.00046679 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00046679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61262 0.01124 0.00000 0.00359 0.00375 2.61637 R2 6.02200 -0.00236 0.00000 -0.05982 -0.05985 5.96215 R3 2.02938 0.00049 0.00000 0.00156 0.00156 2.03095 R4 2.02836 -0.00012 0.00000 -0.00043 -0.00043 2.02793 R5 2.60764 -0.00311 0.00000 0.00490 0.00480 2.61244 R6 2.03397 0.00003 0.00000 -0.00003 -0.00003 2.03394 R7 6.32833 -0.01361 0.00000 -0.27538 -0.27542 6.05291 R8 2.02777 0.00013 0.00000 0.00071 0.00071 2.02848 R9 2.02361 0.00060 0.00000 0.00285 0.00285 2.02646 R10 2.62546 0.00664 0.00000 -0.00391 -0.00398 2.62148 R11 2.02530 -0.00006 0.00000 0.00063 0.00063 2.02593 R12 2.02864 0.00061 0.00000 0.00191 0.00191 2.03055 R13 2.60768 -0.00633 0.00000 0.00400 0.00417 2.61185 R14 2.03400 -0.00002 0.00000 0.00019 0.00019 2.03419 R15 2.02430 0.00063 0.00000 0.00403 0.00403 2.02833 R16 2.02976 0.00001 0.00000 0.00017 0.00017 2.02993 A1 0.98415 0.00296 0.00000 -0.00704 -0.00608 0.97807 A2 2.07377 -0.00196 0.00000 0.00560 0.00531 2.07907 A3 2.08469 0.00054 0.00000 -0.00760 -0.00779 2.07690 A4 2.41601 -0.00252 0.00000 0.00042 0.00049 2.41649 A5 1.71244 0.00140 0.00000 0.00580 0.00531 1.71775 A6 2.00201 0.00049 0.00000 -0.00098 -0.00079 2.00122 A7 2.14946 -0.00411 0.00000 -0.03849 -0.03929 2.11017 A8 2.06510 0.00060 0.00000 0.00393 0.00385 2.06895 A9 2.04290 0.00324 0.00000 0.02296 0.02243 2.06533 A10 0.97242 -0.00445 0.00000 0.02250 0.02249 0.99491 A11 2.10484 0.00497 0.00000 0.01678 0.01582 2.12066 A12 2.10661 -0.00338 0.00000 -0.02375 -0.02553 2.08108 A13 2.41578 0.00223 0.00000 0.01765 0.01655 2.43233 A14 1.58166 0.00185 0.00000 0.02460 0.02597 1.60763 A15 2.03305 -0.00201 0.00000 -0.01861 -0.01989 2.01316 A16 0.96625 0.00427 0.00000 0.00471 0.00467 0.97091 A17 1.70258 0.00210 0.00000 0.02589 0.02594 1.72852 A18 2.38896 -0.00274 0.00000 0.00200 0.00213 2.39109 A19 2.11352 0.00038 0.00000 -0.01751 -0.01814 2.09539 A20 2.05332 -0.00200 0.00000 0.00456 0.00454 2.05786 A21 2.02579 -0.00007 0.00000 -0.00980 -0.01044 2.01534 A22 2.15897 -0.00448 0.00000 -0.03278 -0.03272 2.12625 A23 2.05407 0.00110 0.00000 0.00622 0.00577 2.05985 A24 2.04559 0.00314 0.00000 0.01743 0.01682 2.06240 A25 1.02906 -0.00617 0.00000 -0.01993 -0.01991 1.00915 A26 1.56987 0.00208 0.00000 0.03588 0.03561 1.60548 A27 2.46117 0.00138 0.00000 0.00843 0.00826 2.46943 A28 2.10852 -0.00342 0.00000 -0.02338 -0.02334 2.08518 A29 2.11824 0.00426 0.00000 0.00572 0.00554 2.12378 A30 1.99173 -0.00065 0.00000 -0.00198 -0.00313 1.98860 D1 0.93732 0.00068 0.00000 -0.07254 -0.07250 0.86482 D2 -1.95513 0.00145 0.00000 -0.02087 -0.02137 -1.97650 D3 -3.05481 -0.00115 0.00000 -0.07532 -0.07497 -3.12978 D4 0.33593 -0.00037 0.00000 -0.02366 -0.02385 0.31209 D5 -0.45193 -0.00290 0.00000 -0.08161 -0.08174 -0.53367 D6 2.93882 -0.00213 0.00000 -0.02994 -0.03062 2.90820 D7 -3.05269 -0.00118 0.00000 -0.01876 -0.01817 -3.07085 D8 1.01828 0.00188 0.00000 0.02849 0.02910 1.04738 D9 -1.25794 -0.00171 0.00000 -0.03481 -0.03476 -1.29271 D10 1.53653 -0.00250 0.00000 -0.02006 -0.01999 1.51654 D11 -0.67569 0.00056 0.00000 0.02718 0.02727 -0.64842 D12 -2.95191 -0.00302 0.00000 -0.03612 -0.03659 -2.98850 D13 -0.95662 -0.00214 0.00000 -0.03045 -0.03003 -0.98665 D14 3.11434 0.00093 0.00000 0.01679 0.01724 3.13158 D15 0.83812 -0.00266 0.00000 -0.04651 -0.04662 0.79150 D16 -0.81844 0.00107 0.00000 0.02771 0.02747 -0.79097 D17 -3.09488 0.00116 0.00000 0.00823 0.00799 -3.08689 D18 0.35225 0.00310 0.00000 0.10985 0.10909 0.46135 D19 2.07695 -0.00003 0.00000 -0.02574 -0.02599 2.05096 D20 -0.19949 0.00006 0.00000 -0.04521 -0.04548 -0.24496 D21 -3.03554 0.00200 0.00000 0.05640 0.05563 -2.97991 D22 -2.99247 -0.00215 0.00000 -0.04312 -0.04314 -3.03561 D23 -0.84927 -0.00445 0.00000 -0.08541 -0.08541 -0.93468 D24 1.63242 -0.00494 0.00000 -0.05390 -0.05377 1.57865 D25 -1.26109 0.00003 0.00000 -0.00220 -0.00224 -1.26332 D26 0.88211 -0.00227 0.00000 -0.04449 -0.04451 0.83761 D27 -2.91939 -0.00276 0.00000 -0.01297 -0.01286 -2.93225 D28 1.06318 0.00159 0.00000 0.02058 0.02063 1.08381 D29 -3.07680 -0.00071 0.00000 -0.02171 -0.02164 -3.09844 D30 -0.59512 -0.00121 0.00000 0.00981 0.01000 -0.58512 D31 0.86873 0.00223 0.00000 -0.02420 -0.02473 0.84400 D32 -2.02954 0.00289 0.00000 0.01760 0.01711 -2.01244 D33 -0.46982 -0.00383 0.00000 -0.08025 -0.08013 -0.54995 D34 2.91509 -0.00316 0.00000 -0.03845 -0.03829 2.87680 D35 3.13350 0.00026 0.00000 -0.02336 -0.02367 3.10982 D36 0.23522 0.00093 0.00000 0.01843 0.01816 0.25339 D37 -0.80652 0.00077 0.00000 0.01955 0.01991 -0.78661 D38 0.39587 0.00141 0.00000 0.07491 0.07466 0.47053 D39 3.13657 0.00180 0.00000 0.01618 0.01656 -3.13006 D40 2.09285 -0.00015 0.00000 -0.02345 -0.02342 2.06943 D41 -2.98795 0.00049 0.00000 0.03191 0.03134 -2.95661 D42 -0.24725 0.00089 0.00000 -0.02683 -0.02677 -0.27402 Item Value Threshold Converged? Maximum Force 0.013613 0.000450 NO RMS Force 0.003110 0.000300 NO Maximum Displacement 0.143679 0.001800 NO RMS Displacement 0.051451 0.001200 NO Predicted change in Energy=-5.945753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.841434 0.984347 0.620675 2 6 0 -1.265078 0.450491 -0.584495 3 6 0 -2.156628 1.134468 -1.389769 4 6 0 -2.546029 0.826838 1.774617 5 6 0 -3.478709 1.400474 0.922883 6 6 0 -3.866619 0.786374 -0.252997 7 1 0 -0.139250 0.432964 1.218972 8 1 0 -0.776980 2.050613 0.723343 9 1 0 -1.122580 -0.601949 -0.759187 10 1 0 -2.529714 0.708355 -2.301621 11 1 0 -2.200944 2.204306 -1.331189 12 1 0 -2.472735 -0.240045 1.850370 13 1 0 -2.268258 1.372946 2.657344 14 1 0 -3.701491 2.446219 1.047497 15 1 0 -3.812272 -0.282577 -0.333379 16 1 0 -4.581274 1.237546 -0.916023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384526 0.000000 3 C 2.407105 1.382444 0.000000 4 C 2.064469 2.710697 3.203061 0.000000 5 C 2.686952 2.841623 2.677128 1.387228 0.000000 6 C 3.155034 2.643998 2.082664 2.420085 1.382130 7 H 1.074730 2.126097 3.371564 2.501292 3.489374 8 H 1.073134 2.123457 2.684770 2.394229 2.786007 9 H 2.121178 1.076314 2.117081 3.238487 3.520000 10 H 3.386189 2.148097 1.073424 4.077992 3.431770 11 H 2.673263 2.123502 1.072356 3.415044 2.712871 12 H 2.381687 2.804255 3.533795 1.072078 2.136240 13 H 2.516914 3.516648 4.055669 1.074522 2.115256 14 H 3.240243 3.547173 3.169788 2.118063 1.076449 15 H 3.367669 2.662451 2.421803 2.697743 2.126527 16 H 4.051167 3.424402 2.472644 3.398595 2.150295 6 7 8 9 10 6 C 0.000000 7 H 4.023042 0.000000 8 H 3.478133 1.808075 0.000000 9 H 3.116637 2.439486 3.058336 0.000000 10 H 2.447502 4.264356 3.744882 2.464960 0.000000 11 H 2.438750 3.727137 2.504475 3.060248 1.813200 12 H 2.724078 2.509334 3.064782 2.960352 4.259312 13 H 3.371781 2.735901 2.534462 4.109193 5.010127 14 H 2.115097 4.095383 2.968896 4.382490 3.950927 15 H 1.073346 4.051281 3.971578 2.741852 2.549682 16 H 1.074194 4.993709 4.221523 3.920575 2.531566 11 12 13 14 15 11 H 0.000000 12 H 4.021323 0.000000 13 H 4.074810 1.815147 0.000000 14 H 2.822819 3.061121 2.407837 0.000000 15 H 3.126753 2.562212 3.750888 3.060297 0.000000 16 H 2.602491 3.779173 4.258795 2.467857 1.800448 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 0.762428 -1.368025 0.214832 2 6 0 1.367984 -0.234728 -0.300774 3 6 0 1.211726 0.994795 0.311604 4 6 0 -1.226355 -1.015404 -0.212290 5 6 0 -1.365561 0.270874 0.288225 6 6 0 -0.745043 1.354558 -0.304119 7 1 0 0.912084 -2.311246 -0.278099 8 1 0 0.602958 -1.436563 1.273836 9 1 0 1.722219 -0.258017 -1.316859 10 1 0 1.635507 1.887812 -0.106929 11 1 0 1.005532 1.033728 1.363230 12 1 0 -1.093478 -1.170604 -1.264719 13 1 0 -1.712343 -1.815589 0.315078 14 1 0 -1.740915 0.385613 1.290566 15 1 0 -0.516699 1.324302 -1.352458 16 1 0 -0.845934 2.348144 0.091483 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5747540 3.9956332 2.4663218 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 231.4755192493 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_QST2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998548 -0.001916 0.003450 -0.053730 Ang= -6.18 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724633. 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) = -231.616665387 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004090772 0.002253466 0.006277761 2 6 0.006069645 0.000856101 -0.010516873 3 6 -0.005244600 -0.005958210 0.008722778 4 6 0.006613329 0.001170632 -0.008508833 5 6 -0.012334348 -0.000759008 0.001945188 6 6 0.004844957 0.001857657 -0.000740986 7 1 -0.000331649 0.000351074 0.001167331 8 1 0.003112809 0.000375486 -0.001215866 9 1 0.000609184 0.000609226 -0.000271474 10 1 0.004244923 -0.000359072 -0.002096014 11 1 0.001149257 0.000548909 -0.002489437 12 1 -0.003319048 -0.000682828 0.002509718 13 1 0.002161257 -0.002044912 0.001132913 14 1 0.000092727 -0.000384474 -0.000222923 15 1 -0.001956295 -0.000179733 0.001417495 16 1 -0.001621375 0.002345686 0.002889220 ------------------------------------------------------------------- Cartesian Forces: Max 0.012334348 RMS 0.003938386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006656769 RMS 0.002061775 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 --- -0.09859 0.00901 0.01162 0.02126 0.02141 Eigenvalues --- 0.02200 0.02363 0.02453 0.02789 0.02920 Eigenvalues --- 0.03310 0.03490 0.03779 0.05847 0.07291 Eigenvalues --- 0.07517 0.08230 0.09344 0.10105 0.11312 Eigenvalues --- 0.12150 0.12729 0.13290 0.14803 0.15306 Eigenvalues --- 0.15395 0.18498 0.22078 0.36030 0.36032 Eigenvalues --- 0.36037 0.36057 0.36063 0.36064 0.36067 Eigenvalues --- 0.36089 0.36368 0.36380 0.41858 0.43468 Eigenvalues --- 0.44208 0.457771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D3 A10 D1 A16 A25 1 0.22465 -0.22352 0.21554 0.20162 -0.18409 D20 D4 D22 D2 D18 1 0.17890 0.17100 0.16994 0.16188 -0.15893 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03252 0.13134 0.00440 -0.09859 2 R2 -0.65446 -0.07259 -0.00016 0.00901 3 R3 0.00174 0.00219 -0.00816 0.01162 4 R4 0.00146 0.00249 -0.00135 0.02126 5 R5 -0.03501 -0.11581 0.00017 0.02141 6 R6 0.00000 -0.00147 -0.00002 0.02200 7 R7 0.66025 -0.11895 -0.00047 0.02363 8 R8 -0.00168 -0.00315 -0.00079 0.02453 9 R9 -0.00138 0.00298 -0.00222 0.02789 10 R10 -0.03128 0.11009 0.00012 0.02920 11 R11 -0.00138 0.00143 -0.00002 0.03310 12 R12 -0.00169 0.00115 0.00116 0.03490 13 R13 0.03440 -0.13902 -0.00172 0.03779 14 R14 0.00000 -0.00146 0.00010 0.05847 15 R15 0.00146 -0.00005 -0.00066 0.07291 16 R16 0.00174 -0.00240 -0.00069 0.07517 17 A1 0.07456 0.14866 0.00100 0.08230 18 A2 -0.00215 -0.10884 -0.00025 0.09344 19 A3 -0.01243 -0.01203 0.00147 0.10105 20 A4 -0.01943 -0.04755 -0.00443 0.11312 21 A5 0.01076 0.09382 -0.00094 0.12150 22 A6 -0.01521 -0.00407 0.00044 0.12729 23 A7 0.00276 -0.02550 0.00105 0.13290 24 A8 0.00412 0.00699 -0.00191 0.14803 25 A9 -0.00667 0.03126 -0.00182 0.15306 26 A10 -0.07381 -0.22352 0.00172 0.15395 27 A11 -0.00132 0.13911 -0.00828 0.18498 28 A12 0.00764 -0.03504 -0.00886 0.22078 29 A13 0.02150 0.03568 0.00019 0.36030 30 A14 -0.00616 -0.05774 0.00029 0.36032 31 A15 0.01567 -0.00218 -0.00021 0.36037 32 A16 -0.07243 0.20162 0.00082 0.36057 33 A17 -0.00938 0.08890 0.00016 0.36063 34 A18 0.01721 -0.07336 0.00023 0.36064 35 A19 0.01362 0.00231 0.00061 0.36067 36 A20 -0.00107 -0.12770 -0.00005 0.36089 37 A21 0.01533 0.00200 -0.00024 0.36368 38 A22 -0.00272 -0.06659 -0.00053 0.36380 39 A23 -0.00362 0.01446 -0.00281 0.41858 40 A24 0.00668 0.05012 -0.00034 0.43468 41 A25 0.07346 -0.18409 -0.00913 0.44208 42 A26 0.00640 -0.09476 -0.00052 0.45777 43 A27 -0.02134 0.05488 0.000001000.00000 44 A28 -0.00837 -0.01820 0.000001000.00000 45 A29 -0.00139 0.13900 0.000001000.00000 46 A30 -0.01543 -0.00719 0.000001000.00000 47 D1 0.06725 0.21554 0.000001000.00000 48 D2 0.06761 0.16188 0.000001000.00000 49 D3 0.05581 0.22465 0.000001000.00000 50 D4 0.05617 0.17100 0.000001000.00000 51 D5 -0.00801 -0.02476 0.000001000.00000 52 D6 -0.00766 -0.07841 0.000001000.00000 53 D7 -0.00391 0.13004 0.000001000.00000 54 D8 0.03934 0.01236 0.000001000.00000 55 D9 0.08649 0.12657 0.000001000.00000 56 D10 -0.08939 0.12221 0.000001000.00000 57 D11 -0.04614 0.00453 0.000001000.00000 58 D12 0.00101 0.11874 0.000001000.00000 59 D13 -0.04218 0.01942 0.000001000.00000 60 D14 0.00107 -0.09826 0.000001000.00000 61 D15 0.04822 0.01595 0.000001000.00000 62 D16 0.06416 0.07325 0.000001000.00000 63 D17 0.05553 0.12940 0.000001000.00000 64 D18 -0.01063 -0.15893 0.000001000.00000 65 D19 0.06561 0.12276 0.000001000.00000 66 D20 0.05699 0.17890 0.000001000.00000 67 D21 -0.00917 -0.10942 0.000001000.00000 68 D22 0.00238 0.16994 0.000001000.00000 69 D23 0.04139 0.06694 0.000001000.00000 70 D24 0.08725 0.12503 0.000001000.00000 71 D25 -0.08684 0.14023 0.000001000.00000 72 D26 -0.04783 0.03723 0.000001000.00000 73 D27 -0.00197 0.09532 0.000001000.00000 74 D28 -0.04089 0.08229 0.000001000.00000 75 D29 -0.00189 -0.02071 0.000001000.00000 76 D30 0.04398 0.03738 0.000001000.00000 77 D31 -0.06362 0.14790 0.000001000.00000 78 D32 -0.06609 0.14734 0.000001000.00000 79 D33 0.01186 -0.11827 0.000001000.00000 80 D34 0.00938 -0.11883 0.000001000.00000 81 D35 -0.05083 0.13997 0.000001000.00000 82 D36 -0.05331 0.13941 0.000001000.00000 83 D37 -0.06611 0.13596 0.000001000.00000 84 D38 0.00872 -0.13072 0.000001000.00000 85 D39 -0.05899 0.15397 0.000001000.00000 86 D40 -0.06524 0.13090 0.000001000.00000 87 D41 0.00958 -0.13578 0.000001000.00000 88 D42 -0.05812 0.14891 0.000001000.00000 RFO step: Lambda0=1.961758640D-04 Lambda=-5.45624282D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03996520 RMS(Int)= 0.00203328 Iteration 2 RMS(Cart)= 0.00220155 RMS(Int)= 0.00129718 Iteration 3 RMS(Cart)= 0.00000531 RMS(Int)= 0.00129717 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00129717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61637 0.00454 0.00000 0.01394 0.01383 2.63020 R2 5.96215 0.00423 0.00000 0.05090 0.05083 6.01299 R3 2.03095 0.00025 0.00000 0.00184 0.00184 2.03279 R4 2.02793 0.00044 0.00000 0.00189 0.00189 2.02982 R5 2.61244 -0.00474 0.00000 -0.00181 -0.00144 2.61100 R6 2.03394 -0.00047 0.00000 -0.00219 -0.00219 2.03175 R7 6.05291 0.00107 0.00000 -0.15307 -0.15320 5.89971 R8 2.02848 0.00045 0.00000 0.00300 0.00300 2.03148 R9 2.02646 0.00036 0.00000 0.00263 0.00263 2.02909 R10 2.62148 0.00188 0.00000 -0.00123 -0.00090 2.62058 R11 2.02593 0.00063 0.00000 0.00291 0.00291 2.02884 R12 2.03055 0.00045 0.00000 0.00302 0.00302 2.03357 R13 2.61185 -0.00666 0.00000 -0.00567 -0.00581 2.60604 R14 2.03419 -0.00042 0.00000 -0.00193 -0.00193 2.03226 R15 2.02833 -0.00003 0.00000 0.00158 0.00158 2.02991 R16 2.02993 0.00028 0.00000 0.00212 0.00212 2.03205 A1 0.97807 0.00598 0.00000 0.03995 0.04020 1.01827 A2 2.07907 -0.00357 0.00000 -0.03027 -0.03104 2.04804 A3 2.07690 0.00094 0.00000 -0.00359 -0.00515 2.07176 A4 2.41649 -0.00111 0.00000 0.01184 0.01203 2.42852 A5 1.71775 -0.00027 0.00000 0.01692 0.01721 1.73496 A6 2.00122 0.00054 0.00000 -0.00825 -0.00954 1.99168 A7 2.11017 -0.00186 0.00000 -0.02010 -0.02065 2.08952 A8 2.06895 0.00065 0.00000 0.00002 -0.00091 2.06804 A9 2.06533 0.00089 0.00000 0.00154 0.00065 2.06598 A10 0.99491 0.00026 0.00000 0.04978 0.05015 1.04506 A11 2.12066 0.00068 0.00000 -0.00395 -0.00882 2.11184 A12 2.08108 -0.00082 0.00000 -0.03148 -0.03575 2.04533 A13 2.43233 0.00259 0.00000 0.06082 0.06036 2.49269 A14 1.60763 0.00011 0.00000 0.02031 0.02130 1.62893 A15 2.01316 -0.00119 0.00000 -0.02704 -0.03190 1.98125 A16 0.97091 0.00656 0.00000 0.06581 0.06705 1.03796 A17 1.72852 -0.00041 0.00000 0.02557 0.02642 1.75494 A18 2.39109 -0.00057 0.00000 0.02540 0.02581 2.41690 A19 2.09539 0.00082 0.00000 -0.01886 -0.02319 2.07220 A20 2.05786 -0.00333 0.00000 -0.02651 -0.02944 2.02842 A21 2.01534 0.00011 0.00000 -0.02242 -0.02558 1.98977 A22 2.12625 -0.00270 0.00000 -0.02514 -0.02658 2.09966 A23 2.05985 0.00106 0.00000 0.00110 -0.00036 2.05949 A24 2.06240 0.00118 0.00000 -0.00094 -0.00283 2.05958 A25 1.00915 0.00013 0.00000 0.02633 0.02635 1.03550 A26 1.60548 -0.00016 0.00000 0.01641 0.01724 1.62273 A27 2.46943 0.00126 0.00000 0.02124 0.02087 2.49030 A28 2.08518 -0.00074 0.00000 -0.02005 -0.02150 2.06368 A29 2.12378 -0.00032 0.00000 -0.01766 -0.01854 2.10524 A30 1.98860 0.00020 0.00000 -0.00107 -0.00314 1.98546 D1 0.86482 -0.00052 0.00000 -0.09309 -0.09271 0.77211 D2 -1.97650 0.00056 0.00000 -0.02339 -0.02318 -1.99968 D3 -3.12978 0.00049 0.00000 -0.06030 -0.06068 3.09273 D4 0.31209 0.00157 0.00000 0.00939 0.00885 0.32093 D5 -0.53367 -0.00349 0.00000 -0.14645 -0.14602 -0.67969 D6 2.90820 -0.00241 0.00000 -0.07676 -0.07649 2.83170 D7 -3.07085 -0.00036 0.00000 -0.01092 -0.01081 -3.08166 D8 1.04738 0.00049 0.00000 0.03615 0.03645 1.08383 D9 -1.29271 -0.00121 0.00000 -0.01778 -0.01798 -1.31068 D10 1.51654 -0.00154 0.00000 0.00182 0.00195 1.51849 D11 -0.64842 -0.00069 0.00000 0.04890 0.04921 -0.59920 D12 -2.98850 -0.00239 0.00000 -0.00503 -0.00522 -2.99372 D13 -0.98665 -0.00029 0.00000 -0.03536 -0.03519 -1.02184 D14 3.13158 0.00057 0.00000 0.01172 0.01208 -3.13953 D15 0.79150 -0.00114 0.00000 -0.04222 -0.04235 0.74914 D16 -0.79097 0.00206 0.00000 0.06915 0.06993 -0.72104 D17 -3.08689 -0.00094 0.00000 -0.01827 -0.01745 -3.10434 D18 0.46135 0.00314 0.00000 0.16567 0.16401 0.62536 D19 2.05096 0.00094 0.00000 -0.00065 0.00023 2.05119 D20 -0.24496 -0.00206 0.00000 -0.08806 -0.08715 -0.33212 D21 -2.97991 0.00202 0.00000 0.09587 0.09431 -2.88560 D22 -3.03561 -0.00123 0.00000 -0.01658 -0.01689 -3.05250 D23 -0.93468 -0.00136 0.00000 -0.07193 -0.07154 -1.00622 D24 1.57865 -0.00294 0.00000 -0.02646 -0.02666 1.55199 D25 -1.26332 -0.00098 0.00000 0.00390 0.00381 -1.25952 D26 0.83761 -0.00111 0.00000 -0.05145 -0.05085 0.78676 D27 -2.93225 -0.00269 0.00000 -0.00598 -0.00597 -2.93822 D28 1.08381 -0.00002 0.00000 0.05790 0.05780 1.14161 D29 -3.09844 -0.00015 0.00000 0.00255 0.00315 -3.09530 D30 -0.58512 -0.00173 0.00000 0.04802 0.04803 -0.53709 D31 0.84400 -0.00046 0.00000 -0.07636 -0.07724 0.76676 D32 -2.01244 0.00113 0.00000 0.02392 0.02292 -1.98952 D33 -0.54995 -0.00390 0.00000 -0.17404 -0.17317 -0.72311 D34 2.87680 -0.00230 0.00000 -0.07377 -0.07301 2.80379 D35 3.10982 0.00112 0.00000 -0.02569 -0.02661 3.08322 D36 0.25339 0.00272 0.00000 0.07458 0.07355 0.32694 D37 -0.78661 0.00236 0.00000 0.09075 0.09001 -0.69660 D38 0.47053 0.00287 0.00000 0.15211 0.15096 0.62149 D39 -3.13006 0.00072 0.00000 0.05367 0.05388 -3.07618 D40 2.06943 0.00074 0.00000 -0.00935 -0.00977 2.05966 D41 -2.95661 0.00125 0.00000 0.05201 0.05118 -2.90543 D42 -0.27402 -0.00090 0.00000 -0.04643 -0.04590 -0.31992 Item Value Threshold Converged? Maximum Force 0.006657 0.000450 NO RMS Force 0.002062 0.000300 NO Maximum Displacement 0.172448 0.001800 NO RMS Displacement 0.040833 0.001200 NO Predicted change in Energy=-3.216466D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.836019 0.979083 0.629647 2 6 0 -1.212925 0.452501 -0.602376 3 6 0 -2.168580 1.100801 -1.360974 4 6 0 -2.532284 0.841011 1.728856 5 6 0 -3.533490 1.395625 0.945865 6 6 0 -3.889343 0.806155 -0.248997 7 1 0 -0.123148 0.419348 1.209001 8 1 0 -0.741787 2.044527 0.728227 9 1 0 -1.031324 -0.590163 -0.791671 10 1 0 -2.499686 0.694462 -2.299540 11 1 0 -2.171103 2.174208 -1.334057 12 1 0 -2.497045 -0.226055 1.841916 13 1 0 -2.269259 1.384547 2.619596 14 1 0 -3.763281 2.437189 1.083270 15 1 0 -3.868316 -0.265911 -0.312991 16 1 0 -4.622405 1.264045 -0.888731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391844 0.000000 3 C 2.398563 1.381680 0.000000 4 C 2.025992 2.706713 3.121990 0.000000 5 C 2.747699 2.944750 2.696554 1.386753 0.000000 6 C 3.181935 2.722712 2.069863 2.398901 1.379058 7 H 1.075705 2.114191 3.354541 2.500398 3.557076 8 H 1.074136 2.127681 2.700207 2.378149 2.874377 9 H 2.126223 1.075155 2.115849 3.264077 3.636374 10 H 3.380670 2.143516 1.075011 4.031193 3.477504 11 H 2.658365 2.101842 1.073748 3.359956 2.767731 12 H 2.383477 2.843231 3.482375 1.073617 2.122962 13 H 2.485654 3.516483 3.991940 1.076119 2.097564 14 H 3.301623 3.644819 3.209880 2.116582 1.075426 15 H 3.410778 2.766037 2.419767 2.679440 2.111286 16 H 4.089425 3.516412 2.504180 3.376289 2.137474 6 7 8 9 10 6 C 0.000000 7 H 4.057044 0.000000 8 H 3.520744 1.804181 0.000000 9 H 3.226836 2.417972 3.055408 0.000000 10 H 2.479587 4.246585 3.752367 2.465768 0.000000 11 H 2.449749 3.706859 2.512524 3.038919 1.797157 12 H 2.715855 2.540180 3.078438 3.035901 4.242524 13 H 3.344852 2.743570 2.519130 4.131429 4.972646 14 H 2.109762 4.163900 3.067518 4.488191 4.009635 15 H 1.074181 4.100284 4.024605 2.895306 2.596506 16 H 1.075315 5.035605 4.275851 4.042693 2.611656 11 12 13 14 15 11 H 0.000000 12 H 3.994284 0.000000 13 H 4.032935 1.802973 0.000000 14 H 2.906486 3.044957 2.387563 0.000000 15 H 3.142816 2.554525 3.725730 3.044229 0.000000 16 H 2.652469 3.767490 4.226130 2.450133 1.800248 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 1.152839 -1.074604 0.212121 2 6 0 1.431238 0.199326 -0.274526 3 6 0 0.820521 1.299327 0.296493 4 6 0 -0.813794 -1.311425 -0.213219 5 6 0 -1.440894 -0.169054 0.260931 6 6 0 -1.150997 1.062488 -0.287764 7 1 0 1.613435 -1.906942 -0.290079 8 1 0 1.040776 -1.208887 1.271923 9 1 0 1.824631 0.293133 -1.270718 10 1 0 0.994291 2.289254 -0.084950 11 1 0 0.652652 1.272030 1.356685 12 1 0 -0.678864 -1.424191 -1.272337 13 1 0 -1.046830 -2.228926 0.298559 14 1 0 -1.854288 -0.195022 1.253388 15 1 0 -0.950703 1.114879 -1.341804 16 1 0 -1.588576 1.958321 0.115115 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6548096 3.8991445 2.4316355 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 230.9773736445 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_QST2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987421 -0.002805 0.005309 -0.158001 Ang= -18.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.617303061 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003200930 0.003603013 0.004924580 2 6 -0.010577825 -0.002930492 -0.000956082 3 6 0.004123775 0.004638777 -0.005795733 4 6 0.007596235 -0.005344544 0.009401517 5 6 0.003426979 0.007387935 -0.011727376 6 6 -0.003162532 -0.005604969 -0.000783408 7 1 -0.001139115 0.001289277 0.003509140 8 1 0.000862640 0.000281422 -0.000436508 9 1 0.000387991 -0.000667353 0.000516192 10 1 0.001120788 -0.002284202 0.000247539 11 1 -0.004507712 0.000759487 0.000642918 12 1 0.000349970 -0.000746853 0.000173000 13 1 0.003821301 -0.002596126 0.001373069 14 1 -0.000304544 0.000604842 0.000295515 15 1 0.000725892 0.000030928 -0.001874498 16 1 0.000477086 0.001578855 0.000490133 ------------------------------------------------------------------- Cartesian Forces: Max 0.011727376 RMS 0.003921123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016078630 RMS 0.003315274 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 --- -0.09348 0.00721 0.00910 0.02131 0.02183 Eigenvalues --- 0.02248 0.02368 0.02472 0.02705 0.03110 Eigenvalues --- 0.03574 0.03854 0.04430 0.06219 0.07032 Eigenvalues --- 0.07382 0.07977 0.09177 0.10108 0.11106 Eigenvalues --- 0.11725 0.12532 0.12922 0.14893 0.14969 Eigenvalues --- 0.15787 0.18637 0.23203 0.36030 0.36033 Eigenvalues --- 0.36037 0.36059 0.36063 0.36064 0.36067 Eigenvalues --- 0.36089 0.36368 0.36383 0.43472 0.43756 Eigenvalues --- 0.44223 0.458531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: A16 A10 D3 D1 A25 1 0.22427 -0.21254 0.20768 0.19116 -0.17874 D4 R7 D22 D39 A1 1 0.17064 -0.16834 0.16629 0.16529 0.16193 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03106 0.13471 0.00763 -0.09348 2 R2 -0.66167 -0.06478 -0.00239 0.00721 3 R3 0.00170 0.00255 -0.00073 0.00910 4 R4 0.00139 0.00272 -0.00028 0.02131 5 R5 -0.03428 -0.11500 -0.00036 0.02183 6 R6 -0.00001 -0.00193 0.00044 0.02248 7 R7 0.65510 -0.16834 -0.00040 0.02368 8 R8 -0.00174 -0.00266 0.00028 0.02472 9 R9 -0.00146 0.00345 -0.00037 0.02705 10 R10 -0.03010 0.10997 -0.00040 0.03110 11 R11 -0.00146 0.00176 -0.00074 0.03574 12 R12 -0.00174 0.00169 -0.00155 0.03854 13 R13 0.03325 -0.13915 -0.00649 0.04430 14 R14 -0.00001 -0.00187 0.00010 0.06219 15 R15 0.00139 0.00038 -0.00306 0.07032 16 R16 0.00169 -0.00201 0.00368 0.07382 17 A1 0.07452 0.16193 -0.00127 0.07977 18 A2 -0.00241 -0.12167 0.00112 0.09177 19 A3 -0.01723 -0.02671 0.00485 0.10108 20 A4 -0.01570 -0.04131 0.00295 0.11106 21 A5 0.00998 0.10115 0.00014 0.11725 22 A6 -0.01606 -0.01418 0.00094 0.12532 23 A7 0.00222 -0.02551 0.00144 0.12922 24 A8 0.00783 0.00814 0.00010 0.14893 25 A9 -0.01068 0.02779 0.00034 0.14969 26 A10 -0.07656 -0.21254 -0.00136 0.15787 27 A11 0.00515 0.14658 -0.00599 0.18637 28 A12 0.01300 -0.02541 0.01473 0.23203 29 A13 0.02065 0.04589 0.00025 0.36030 30 A14 -0.00854 -0.05595 0.00051 0.36033 31 A15 0.01577 0.00350 -0.00007 0.36037 32 A16 -0.07576 0.22427 0.00092 0.36059 33 A17 -0.01024 0.10372 0.00039 0.36063 34 A18 0.01571 -0.06594 -0.00055 0.36064 35 A19 0.01891 -0.02443 0.00029 0.36067 36 A20 0.00252 -0.14398 0.00008 0.36089 37 A21 0.01626 -0.01664 0.00014 0.36368 38 A22 -0.00183 -0.07001 0.00076 0.36383 39 A23 -0.00934 0.01248 0.01320 0.43472 40 A24 0.01085 0.04541 0.01531 0.43756 41 A25 0.07465 -0.17874 0.00903 0.44223 42 A26 0.00583 -0.09546 0.00696 0.45853 43 A27 -0.01781 0.05892 0.000001000.00000 44 A28 -0.01348 -0.01062 0.000001000.00000 45 A29 -0.00273 0.13949 0.000001000.00000 46 A30 -0.01570 0.00015 0.000001000.00000 47 D1 0.05839 0.19116 0.000001000.00000 48 D2 0.06250 0.15411 0.000001000.00000 49 D3 0.05056 0.20768 0.000001000.00000 50 D4 0.05468 0.17064 0.000001000.00000 51 D5 -0.01332 -0.06301 0.000001000.00000 52 D6 -0.00920 -0.10006 0.000001000.00000 53 D7 -0.00449 0.12957 0.000001000.00000 54 D8 0.03797 0.02539 0.000001000.00000 55 D9 0.08790 0.12675 0.000001000.00000 56 D10 -0.08985 0.12749 0.000001000.00000 57 D11 -0.04739 0.02332 0.000001000.00000 58 D12 0.00254 0.12468 0.000001000.00000 59 D13 -0.04144 0.01350 0.000001000.00000 60 D14 0.00102 -0.09068 0.000001000.00000 61 D15 0.05095 0.01068 0.000001000.00000 62 D16 0.06231 0.08535 0.000001000.00000 63 D17 0.05891 0.11716 0.000001000.00000 64 D18 -0.00879 -0.11115 0.000001000.00000 65 D19 0.06207 0.11825 0.000001000.00000 66 D20 0.05868 0.15005 0.000001000.00000 67 D21 -0.00903 -0.07825 0.000001000.00000 68 D22 0.00455 0.16629 0.000001000.00000 69 D23 0.03951 0.05787 0.000001000.00000 70 D24 0.08919 0.12231 0.000001000.00000 71 D25 -0.08636 0.13967 0.000001000.00000 72 D26 -0.05140 0.03125 0.000001000.00000 73 D27 -0.00172 0.09569 0.000001000.00000 74 D28 -0.03649 0.10483 0.000001000.00000 75 D29 -0.00153 -0.00359 0.000001000.00000 76 D30 0.04816 0.06085 0.000001000.00000 77 D31 -0.06129 0.12718 0.000001000.00000 78 D32 -0.06271 0.15142 0.000001000.00000 79 D33 0.00940 -0.15785 0.000001000.00000 80 D34 0.00797 -0.13361 0.000001000.00000 81 D35 -0.05335 0.12848 0.000001000.00000 82 D36 -0.05478 0.15272 0.000001000.00000 83 D37 -0.05712 0.15972 0.000001000.00000 84 D38 0.01377 -0.08877 0.000001000.00000 85 D39 -0.05426 0.16529 0.000001000.00000 86 D40 -0.06005 0.12837 0.000001000.00000 87 D41 0.01085 -0.12012 0.000001000.00000 88 D42 -0.05718 0.13394 0.000001000.00000 RFO step: Lambda0=6.184465409D-04 Lambda=-4.48297461D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05274668 RMS(Int)= 0.00093030 Iteration 2 RMS(Cart)= 0.00091615 RMS(Int)= 0.00039452 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00039452 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63020 0.00966 0.00000 0.00089 0.00036 2.63057 R2 6.01299 -0.00867 0.00000 -0.16667 -0.16624 5.84675 R3 2.03279 0.00046 0.00000 0.00132 0.00132 2.03411 R4 2.02982 0.00031 0.00000 0.00137 0.00137 2.03119 R5 2.61100 0.00149 0.00000 0.01602 0.01548 2.62648 R6 2.03175 0.00062 0.00000 0.00137 0.00137 2.03312 R7 5.89971 -0.00292 0.00000 -0.07409 -0.07357 5.82614 R8 2.03148 0.00030 0.00000 0.00171 0.00171 2.03318 R9 2.02909 0.00079 0.00000 0.00270 0.00270 2.03179 R10 2.62058 0.01608 0.00000 0.02028 0.01973 2.64031 R11 2.02884 0.00077 0.00000 0.00331 0.00331 2.03216 R12 2.03357 0.00076 0.00000 0.00226 0.00226 2.03583 R13 2.60604 0.00542 0.00000 0.02743 0.02692 2.63297 R14 2.03226 0.00069 0.00000 0.00199 0.00199 2.03425 R15 2.02991 0.00010 0.00000 0.00086 0.00086 2.03077 R16 2.03205 0.00006 0.00000 0.00046 0.00046 2.03251 A1 1.01827 -0.00351 0.00000 -0.00923 -0.00960 1.00867 A2 2.04804 0.00229 0.00000 0.01659 0.01698 2.06501 A3 2.07176 0.00031 0.00000 0.00008 -0.00019 2.07157 A4 2.42852 -0.00113 0.00000 -0.00337 -0.00313 2.42539 A5 1.73496 0.00233 0.00000 0.00135 0.00127 1.73623 A6 1.99168 -0.00117 0.00000 -0.00607 -0.00626 1.98542 A7 2.08952 0.00061 0.00000 -0.00282 -0.00448 2.08505 A8 2.06804 -0.00112 0.00000 -0.00937 -0.00868 2.05936 A9 2.06598 0.00069 0.00000 0.00204 0.00247 2.06845 A10 1.04506 -0.00980 0.00000 -0.01973 -0.01978 1.02528 A11 2.11184 0.00562 0.00000 -0.01560 -0.01449 2.09735 A12 2.04533 0.00020 0.00000 0.02127 0.02109 2.06642 A13 2.49269 0.00179 0.00000 0.02479 0.02411 2.51680 A14 1.62893 0.00175 0.00000 0.00924 0.00951 1.63844 A15 1.98125 -0.00219 0.00000 -0.01041 -0.01098 1.97027 A16 1.03796 -0.00529 0.00000 -0.04161 -0.04151 0.99645 A17 1.75494 0.00246 0.00000 -0.00236 -0.00224 1.75270 A18 2.41690 -0.00025 0.00000 0.02317 0.02330 2.44020 A19 2.07220 0.00089 0.00000 0.00806 0.00754 2.07973 A20 2.02842 0.00339 0.00000 0.02105 0.02162 2.05004 A21 1.98977 -0.00203 0.00000 -0.01350 -0.01382 1.97594 A22 2.09966 0.00173 0.00000 0.00575 0.00538 2.10504 A23 2.05949 -0.00109 0.00000 -0.00349 -0.00334 2.05615 A24 2.05958 -0.00010 0.00000 -0.00550 -0.00544 2.05414 A25 1.03550 -0.00948 0.00000 -0.02614 -0.02680 1.00870 A26 1.62273 0.00268 0.00000 0.03491 0.03460 1.65733 A27 2.49030 0.00092 0.00000 0.00093 0.00035 2.49066 A28 2.06368 -0.00080 0.00000 0.00250 0.00277 2.06645 A29 2.10524 0.00581 0.00000 -0.01497 -0.01466 2.09058 A30 1.98546 -0.00213 0.00000 -0.00049 -0.00120 1.98426 D1 0.77211 0.00215 0.00000 -0.04170 -0.04189 0.73022 D2 -1.99968 0.00146 0.00000 -0.01191 -0.01210 -2.01178 D3 3.09273 -0.00047 0.00000 -0.05289 -0.05312 3.03961 D4 0.32093 -0.00116 0.00000 -0.02310 -0.02333 0.29760 D5 -0.67969 0.00146 0.00000 -0.03766 -0.03769 -0.71738 D6 2.83170 0.00077 0.00000 -0.00787 -0.00790 2.82380 D7 -3.08166 0.00016 0.00000 0.00597 0.00642 -3.07525 D8 1.08383 0.00005 0.00000 0.01825 0.01864 1.10247 D9 -1.31068 -0.00191 0.00000 -0.05140 -0.05145 -1.36214 D10 1.51849 -0.00022 0.00000 -0.01221 -0.01188 1.50661 D11 -0.59920 -0.00033 0.00000 0.00007 0.00034 -0.59886 D12 -2.99372 -0.00229 0.00000 -0.06958 -0.06975 -3.06347 D13 -1.02184 -0.00040 0.00000 0.00654 0.00679 -1.01505 D14 -3.13953 -0.00051 0.00000 0.01883 0.01901 -3.12052 D15 0.74914 -0.00247 0.00000 -0.05083 -0.05108 0.69806 D16 -0.72104 0.00088 0.00000 0.04174 0.04176 -0.67927 D17 -3.10434 0.00250 0.00000 0.01424 0.01430 -3.09004 D18 0.62536 -0.00339 0.00000 0.02588 0.02559 0.65095 D19 2.05119 0.00119 0.00000 0.00960 0.00947 2.06066 D20 -0.33212 0.00281 0.00000 -0.01790 -0.01799 -0.35011 D21 -2.88560 -0.00308 0.00000 -0.00626 -0.00670 -2.89230 D22 -3.05250 0.00031 0.00000 -0.02592 -0.02615 -3.07864 D23 -1.00622 0.00044 0.00000 -0.01128 -0.01112 -1.01734 D24 1.55199 0.00051 0.00000 -0.00366 -0.00338 1.54861 D25 -1.25952 -0.00274 0.00000 -0.08359 -0.08418 -1.34369 D26 0.78676 -0.00261 0.00000 -0.06895 -0.06915 0.71761 D27 -2.93822 -0.00254 0.00000 -0.06133 -0.06140 -2.99962 D28 1.14161 -0.00140 0.00000 -0.05049 -0.05060 1.09101 D29 -3.09530 -0.00127 0.00000 -0.03584 -0.03558 -3.13087 D30 -0.53709 -0.00120 0.00000 -0.02822 -0.02783 -0.56492 D31 0.76676 0.00258 0.00000 -0.01670 -0.01737 0.74939 D32 -1.98952 0.00107 0.00000 -0.00618 -0.00650 -1.99602 D33 -0.72311 0.00309 0.00000 0.01637 0.01627 -0.70684 D34 2.80379 0.00158 0.00000 0.02690 0.02714 2.83093 D35 3.08322 0.00044 0.00000 -0.00220 -0.00264 3.08057 D36 0.32694 -0.00107 0.00000 0.00832 0.00823 0.33516 D37 -0.69660 -0.00057 0.00000 0.00125 0.00194 -0.69466 D38 0.62149 -0.00303 0.00000 0.02838 0.02828 0.64977 D39 -3.07618 0.00196 0.00000 0.00273 0.00291 -3.07327 D40 2.05966 0.00072 0.00000 -0.00884 -0.00847 2.05119 D41 -2.90543 -0.00174 0.00000 0.01829 0.01787 -2.88756 D42 -0.31992 0.00326 0.00000 -0.00735 -0.00750 -0.32742 Item Value Threshold Converged? Maximum Force 0.016079 0.000450 NO RMS Force 0.003315 0.000300 NO Maximum Displacement 0.179985 0.001800 NO RMS Displacement 0.053075 0.001200 NO Predicted change in Energy=-2.126146D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.894343 0.980786 0.656510 2 6 0 -1.244299 0.460745 -0.586411 3 6 0 -2.224557 1.094192 -1.341119 4 6 0 -2.480937 0.834983 1.720308 5 6 0 -3.477881 1.398851 0.920120 6 6 0 -3.834841 0.808099 -0.290208 7 1 0 -0.203814 0.424464 1.266690 8 1 0 -0.805101 2.046589 0.763402 9 1 0 -1.045464 -0.580107 -0.772457 10 1 0 -2.537564 0.675696 -2.281587 11 1 0 -2.266347 2.168462 -1.326846 12 1 0 -2.438671 -0.234020 1.829251 13 1 0 -2.205061 1.364438 2.617066 14 1 0 -3.692216 2.445977 1.048161 15 1 0 -3.850175 -0.264740 -0.350412 16 1 0 -4.558728 1.286957 -0.925428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392036 0.000000 3 C 2.402675 1.389872 0.000000 4 C 1.915779 2.643915 3.083059 0.000000 5 C 2.630388 2.852818 2.603236 1.397192 0.000000 6 C 3.093965 2.630456 1.944036 2.424037 1.393306 7 H 1.076403 2.125538 3.366393 2.357877 3.433519 8 H 1.074861 2.128330 2.711259 2.278615 2.754610 9 H 2.121596 1.075882 2.125303 3.205767 3.563389 10 H 3.380187 2.142979 1.075915 4.005465 3.414393 11 H 2.688247 2.123470 1.075178 3.333071 2.666265 12 H 2.288236 2.782921 3.444015 1.075370 2.138398 13 H 2.389342 3.464389 3.967448 1.077314 2.121528 14 H 3.182494 3.550390 3.112877 2.124684 1.076479 15 H 3.361870 2.715256 2.338980 2.715159 2.126121 16 H 4.002998 3.432638 2.378721 3.394322 2.141682 6 7 8 9 10 6 C 0.000000 7 H 3.969315 0.000000 8 H 3.438499 1.801702 0.000000 9 H 3.152825 2.423976 3.052240 0.000000 10 H 2.380346 4.254383 3.762012 2.465944 0.000000 11 H 2.320641 3.744596 2.553279 3.058191 1.792607 12 H 2.743613 2.396802 3.000960 2.971479 4.211455 13 H 3.379044 2.590763 2.421010 4.076124 4.957996 14 H 2.119956 4.037724 2.928486 4.413290 3.943898 15 H 1.074637 4.047959 3.981871 2.853767 2.517301 16 H 1.075557 4.951218 4.185559 3.981502 2.509564 11 12 13 14 15 11 H 0.000000 12 H 3.970210 0.000000 13 H 4.025500 1.797302 0.000000 14 H 2.784021 3.060042 2.417193 0.000000 15 H 3.063071 2.596964 3.763848 3.054331 0.000000 16 H 2.488614 3.794242 4.253824 2.447289 1.800126 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 1.495987 -0.296175 0.223035 2 6 0 1.055565 0.936641 -0.250204 3 6 0 -0.090762 1.506735 0.290785 4 6 0 0.097554 -1.527448 -0.222564 5 6 0 -1.062064 -0.908177 0.250654 6 6 0 -1.495759 0.297916 -0.295744 7 1 0 2.328376 -0.765525 -0.272427 8 1 0 1.457904 -0.486660 1.280197 9 1 0 1.362886 1.238131 -1.236196 10 1 0 -0.468091 2.435944 -0.098811 11 1 0 -0.270975 1.391128 1.344429 12 1 0 0.293889 -1.534057 -1.279839 13 1 0 0.418037 -2.427919 0.274475 14 1 0 -1.393132 -1.154774 1.244832 15 1 0 -1.377949 0.451859 -1.352752 16 1 0 -2.354072 0.794917 0.120323 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6063084 4.2407514 2.5405370 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 233.9974310105 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_QST2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.957337 -0.001231 0.007445 -0.288876 Ang= -33.59 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.616778222 A.U. after 14 cycles NFock= 14 Conv=0.25D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004911491 0.007072287 0.003889323 2 6 -0.002579771 -0.003629337 -0.003173897 3 6 0.005747869 0.004452346 -0.006150065 4 6 -0.005856483 -0.005292925 0.001695557 5 6 -0.004284007 0.000355388 -0.002047682 6 6 -0.001917764 -0.002520178 0.008419612 7 1 0.002726988 0.001629215 -0.001252484 8 1 0.004255887 0.000050797 -0.002286439 9 1 -0.000473704 0.000046159 -0.000719991 10 1 0.002453727 -0.001640090 -0.000551617 11 1 0.001915083 -0.000220180 -0.001537064 12 1 -0.004158056 0.000073276 0.001344373 13 1 0.000669107 -0.000946375 -0.000024613 14 1 -0.000103338 -0.000250157 0.000341456 15 1 -0.001561310 0.000081503 0.000045991 16 1 -0.001745720 0.000738272 0.002007542 ------------------------------------------------------------------- Cartesian Forces: Max 0.008419612 RMS 0.003096295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012244095 RMS 0.003652965 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 --- -0.09674 0.00224 0.00885 0.02094 0.02161 Eigenvalues --- 0.02216 0.02238 0.02571 0.02971 0.03053 Eigenvalues --- 0.03584 0.03830 0.05059 0.06452 0.06985 Eigenvalues --- 0.08085 0.08301 0.09188 0.10066 0.11411 Eigenvalues --- 0.11877 0.12578 0.13447 0.14805 0.14887 Eigenvalues --- 0.16271 0.18539 0.28185 0.36030 0.36033 Eigenvalues --- 0.36037 0.36058 0.36063 0.36064 0.36071 Eigenvalues --- 0.36089 0.36368 0.36383 0.43512 0.43970 Eigenvalues --- 0.45230 0.479631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A10 A16 D3 R7 A25 1 0.21348 -0.20899 -0.19329 0.18443 0.18244 D22 D37 D39 D1 D4 1 -0.18063 -0.17802 -0.17553 -0.17217 -0.16386 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02996 -0.13338 0.00018 -0.09674 2 R2 -0.66109 0.06045 -0.00157 0.00224 3 R3 0.00172 -0.00212 -0.00015 0.00885 4 R4 0.00142 -0.00224 0.00023 0.02094 5 R5 -0.03310 0.10946 -0.00102 0.02161 6 R6 0.00000 0.00208 0.00043 0.02216 7 R7 0.65978 0.18443 0.00038 0.02238 8 R8 -0.00173 0.00344 -0.00064 0.02571 9 R9 -0.00144 -0.00363 -0.00331 0.02971 10 R10 -0.03103 -0.11678 -0.00147 0.03053 11 R11 -0.00144 -0.00152 -0.00147 0.03584 12 R12 -0.00172 -0.00190 0.00208 0.03830 13 R13 0.03345 0.12630 0.00235 0.05059 14 R14 0.00000 0.00177 -0.00198 0.06452 15 R15 0.00142 -0.00037 -0.00300 0.06985 16 R16 0.00172 0.00251 -0.00772 0.08085 17 A1 0.07184 -0.15080 -0.00168 0.08301 18 A2 -0.00012 0.11420 -0.00110 0.09188 19 A3 -0.01685 0.02107 -0.00238 0.10066 20 A4 -0.01515 0.03653 -0.00321 0.11411 21 A5 0.00956 -0.08628 0.00056 0.11877 22 A6 -0.01657 0.00735 0.00036 0.12578 23 A7 0.00115 0.01559 0.00693 0.13447 24 A8 0.01024 -0.00230 0.00112 0.14805 25 A9 -0.01169 -0.02224 -0.00080 0.14887 26 A10 -0.07108 0.21348 0.00516 0.16271 27 A11 0.00475 -0.15574 -0.00291 0.18539 28 A12 0.01287 0.02934 -0.02071 0.28185 29 A13 0.01649 -0.04855 -0.00004 0.36030 30 A14 -0.00771 0.06041 0.00019 0.36033 31 A15 0.01577 -0.00328 -0.00015 0.36037 32 A16 -0.07184 -0.20899 0.00005 0.36058 33 A17 -0.00930 -0.09506 0.00016 0.36063 34 A18 0.01362 0.06691 0.00007 0.36064 35 A19 0.01717 0.01438 0.00086 0.36071 36 A20 0.00225 0.13576 0.00010 0.36089 37 A21 0.01588 0.01242 0.00007 0.36368 38 A22 -0.00166 0.05280 -0.00009 0.36383 39 A23 -0.00995 -0.00244 -0.00073 0.43512 40 A24 0.01164 -0.03646 0.00063 0.43970 41 A25 0.07224 0.18244 -0.00768 0.45230 42 A26 0.00701 0.10632 -0.02185 0.47963 43 A27 -0.01531 -0.06762 0.000001000.00000 44 A28 -0.01344 0.00839 0.000001000.00000 45 A29 -0.00353 -0.15130 0.000001000.00000 46 A30 -0.01557 0.00013 0.000001000.00000 47 D1 0.05790 -0.17217 0.000001000.00000 48 D2 0.06136 -0.14275 0.000001000.00000 49 D3 0.05103 -0.19329 0.000001000.00000 50 D4 0.05449 -0.16386 0.000001000.00000 51 D5 -0.01196 0.05309 0.000001000.00000 52 D6 -0.00850 0.08252 0.000001000.00000 53 D7 -0.00353 -0.12850 0.000001000.00000 54 D8 0.03721 -0.01665 0.000001000.00000 55 D9 0.08659 -0.13144 0.000001000.00000 56 D10 -0.08799 -0.13106 0.000001000.00000 57 D11 -0.04725 -0.01920 0.000001000.00000 58 D12 0.00213 -0.13399 0.000001000.00000 59 D13 -0.04008 -0.02743 0.000001000.00000 60 D14 0.00066 0.08442 0.000001000.00000 61 D15 0.05004 -0.03036 0.000001000.00000 62 D16 0.05970 -0.09954 0.000001000.00000 63 D17 0.05516 -0.12396 0.000001000.00000 64 D18 -0.01074 0.11138 0.000001000.00000 65 D19 0.06123 -0.12452 0.000001000.00000 66 D20 0.05669 -0.14894 0.000001000.00000 67 D21 -0.00921 0.08640 0.000001000.00000 68 D22 0.00349 -0.18063 0.000001000.00000 69 D23 0.03983 -0.07434 0.000001000.00000 70 D24 0.08866 -0.13033 0.000001000.00000 71 D25 -0.08731 -0.15626 0.000001000.00000 72 D26 -0.05097 -0.04997 0.000001000.00000 73 D27 -0.00214 -0.10596 0.000001000.00000 74 D28 -0.03757 -0.11436 0.000001000.00000 75 D29 -0.00123 -0.00807 0.000001000.00000 76 D30 0.04760 -0.06406 0.000001000.00000 77 D31 -0.05909 -0.11617 0.000001000.00000 78 D32 -0.06174 -0.14630 0.000001000.00000 79 D33 0.01146 0.15542 0.000001000.00000 80 D34 0.00880 0.12530 0.000001000.00000 81 D35 -0.05100 -0.11158 0.000001000.00000 82 D36 -0.05365 -0.14170 0.000001000.00000 83 D37 -0.05843 -0.17802 0.000001000.00000 84 D38 0.01212 0.08923 0.000001000.00000 85 D39 -0.05348 -0.17553 0.000001000.00000 86 D40 -0.06052 -0.14048 0.000001000.00000 87 D41 0.01003 0.12677 0.000001000.00000 88 D42 -0.05558 -0.13798 0.000001000.00000 RFO step: Lambda0=3.441352317D-07 Lambda=-5.24814809D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05033466 RMS(Int)= 0.00134950 Iteration 2 RMS(Cart)= 0.00136907 RMS(Int)= 0.00054210 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00054210 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63057 0.00241 0.00000 -0.00125 -0.00181 2.62875 R2 5.84675 0.01224 0.00000 0.00352 0.00406 5.85080 R3 2.03411 0.00020 0.00000 0.00044 0.00044 2.03455 R4 2.03119 0.00018 0.00000 0.00076 0.00076 2.03195 R5 2.62648 -0.00512 0.00000 -0.00988 -0.01033 2.61615 R6 2.03312 -0.00001 0.00000 0.00017 0.00017 2.03329 R7 5.82614 0.01204 0.00000 0.05189 0.05227 5.87841 R8 2.03318 0.00041 0.00000 0.00104 0.00104 2.03422 R9 2.03179 -0.00031 0.00000 -0.00051 -0.00051 2.03129 R10 2.64031 -0.00616 0.00000 -0.01369 -0.01416 2.62615 R11 2.03216 -0.00010 0.00000 0.00040 0.00040 2.03256 R12 2.03583 -0.00031 0.00000 -0.00045 -0.00045 2.03538 R13 2.63297 -0.01146 0.00000 -0.01856 -0.01912 2.61385 R14 2.03425 -0.00018 0.00000 -0.00036 -0.00036 2.03388 R15 2.03077 -0.00006 0.00000 -0.00019 -0.00019 2.03058 R16 2.03251 0.00032 0.00000 0.00065 0.00065 2.03316 A1 1.00867 0.00595 0.00000 0.01126 0.01150 1.02017 A2 2.06501 -0.00363 0.00000 -0.01951 -0.02008 2.04493 A3 2.07157 0.00013 0.00000 -0.02397 -0.02519 2.04638 A4 2.42539 -0.00179 0.00000 0.00106 0.00049 2.42588 A5 1.73623 0.00210 0.00000 0.03990 0.04031 1.77654 A6 1.98542 -0.00029 0.00000 -0.00639 -0.00839 1.97702 A7 2.08505 -0.00287 0.00000 -0.01598 -0.01684 2.06821 A8 2.05936 0.00278 0.00000 0.01668 0.01682 2.07618 A9 2.06845 0.00127 0.00000 0.00975 0.01010 2.07855 A10 1.02528 0.00467 0.00000 -0.00413 -0.00425 1.02102 A11 2.09735 -0.00283 0.00000 -0.00965 -0.00966 2.08769 A12 2.06642 -0.00038 0.00000 0.00459 0.00445 2.07087 A13 2.51680 -0.00319 0.00000 -0.01239 -0.01222 2.50458 A14 1.63844 0.00176 0.00000 0.01696 0.01676 1.65520 A15 1.97027 0.00092 0.00000 0.00246 0.00252 1.97280 A16 0.99645 0.00822 0.00000 0.00774 0.00740 1.00385 A17 1.75270 -0.00016 0.00000 0.02913 0.02912 1.78182 A18 2.44020 -0.00221 0.00000 0.00782 0.00752 2.44773 A19 2.07973 -0.00069 0.00000 -0.02938 -0.03029 2.04944 A20 2.05004 -0.00472 0.00000 -0.02113 -0.02127 2.02877 A21 1.97594 0.00160 0.00000 -0.00131 -0.00371 1.97224 A22 2.10504 -0.00631 0.00000 -0.03597 -0.03692 2.06812 A23 2.05615 0.00337 0.00000 0.02168 0.02205 2.07820 A24 2.05414 0.00342 0.00000 0.01988 0.02032 2.07446 A25 1.00870 0.00651 0.00000 0.00372 0.00305 1.01175 A26 1.65733 0.00048 0.00000 0.02685 0.02691 1.68424 A27 2.49066 -0.00222 0.00000 -0.01446 -0.01428 2.47638 A28 2.06645 0.00050 0.00000 -0.00650 -0.00699 2.05946 A29 2.09058 -0.00405 0.00000 -0.01796 -0.01771 2.07287 A30 1.98426 0.00093 0.00000 0.00548 0.00509 1.98935 D1 0.73022 0.00596 0.00000 0.04461 0.04475 0.77497 D2 -2.01178 0.00245 0.00000 0.01395 0.01408 -1.99770 D3 3.03961 0.00607 0.00000 0.05467 0.05423 3.09384 D4 0.29760 0.00255 0.00000 0.02401 0.02356 0.32117 D5 -0.71738 -0.00051 0.00000 -0.03274 -0.03188 -0.74926 D6 2.82380 -0.00402 0.00000 -0.06340 -0.06255 2.76126 D7 -3.07525 -0.00067 0.00000 0.00191 0.00184 -3.07341 D8 1.10247 0.00083 0.00000 0.02908 0.02894 1.13141 D9 -1.36214 0.00144 0.00000 -0.01772 -0.01795 -1.38008 D10 1.50661 -0.00215 0.00000 0.02148 0.02175 1.52835 D11 -0.59886 -0.00065 0.00000 0.04865 0.04885 -0.55001 D12 -3.06347 -0.00004 0.00000 0.00185 0.00196 -3.06151 D13 -1.01505 -0.00270 0.00000 -0.05321 -0.05334 -1.06839 D14 -3.12052 -0.00120 0.00000 -0.02604 -0.02624 3.13643 D15 0.69806 -0.00059 0.00000 -0.07284 -0.07312 0.62494 D16 -0.67927 -0.00649 0.00000 -0.04875 -0.04828 -0.72755 D17 -3.09004 -0.00435 0.00000 -0.03578 -0.03566 -3.12571 D18 0.65095 -0.00049 0.00000 -0.03197 -0.03173 0.61922 D19 2.06066 -0.00262 0.00000 -0.01640 -0.01605 2.04461 D20 -0.35011 -0.00048 0.00000 -0.00343 -0.00343 -0.35354 D21 -2.89230 0.00337 0.00000 0.00038 0.00050 -2.89181 D22 -3.07864 -0.00109 0.00000 -0.02589 -0.02621 -3.10485 D23 -1.01734 -0.00294 0.00000 -0.08068 -0.08107 -1.09841 D24 1.54861 -0.00385 0.00000 0.00437 0.00468 1.55329 D25 -1.34369 0.00128 0.00000 -0.04342 -0.04360 -1.38730 D26 0.71761 -0.00057 0.00000 -0.09821 -0.09846 0.61915 D27 -2.99962 -0.00148 0.00000 -0.01316 -0.01272 -3.01234 D28 1.09101 0.00189 0.00000 -0.02128 -0.02159 1.06942 D29 -3.13087 0.00004 0.00000 -0.07607 -0.07645 3.07586 D30 -0.56492 -0.00086 0.00000 0.00898 0.00930 -0.55562 D31 0.74939 0.00376 0.00000 0.04665 0.04606 0.79545 D32 -1.99602 0.00159 0.00000 0.02618 0.02594 -1.97008 D33 -0.70684 -0.00175 0.00000 -0.01862 -0.01788 -0.72472 D34 2.83093 -0.00392 0.00000 -0.03910 -0.03800 2.79293 D35 3.08057 0.00383 0.00000 0.06522 0.06422 -3.13839 D36 0.33516 0.00167 0.00000 0.04475 0.04410 0.37926 D37 -0.69466 -0.00428 0.00000 -0.05873 -0.05808 -0.75275 D38 0.64977 0.00056 0.00000 -0.01424 -0.01413 0.63564 D39 -3.07327 -0.00400 0.00000 -0.04771 -0.04728 -3.12055 D40 2.05119 -0.00212 0.00000 -0.03787 -0.03759 2.01360 D41 -2.88756 0.00272 0.00000 0.00663 0.00636 -2.88120 D42 -0.32742 -0.00184 0.00000 -0.02685 -0.02678 -0.35420 Item Value Threshold Converged? Maximum Force 0.012244 0.000450 NO RMS Force 0.003653 0.000300 NO Maximum Displacement 0.235592 0.001800 NO RMS Displacement 0.050504 0.001200 NO Predicted change in Energy=-2.808022D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885930 1.014436 0.637349 2 6 0 -1.235650 0.463801 -0.591306 3 6 0 -2.191781 1.109527 -1.356439 4 6 0 -2.511351 0.799731 1.722275 5 6 0 -3.477865 1.406028 0.928852 6 6 0 -3.842290 0.789239 -0.254354 7 1 0 -0.173855 0.471076 1.234724 8 1 0 -0.749394 2.080211 0.678245 9 1 0 -1.040041 -0.579149 -0.769357 10 1 0 -2.486654 0.691262 -2.303475 11 1 0 -2.223111 2.183899 -1.343142 12 1 0 -2.563341 -0.268449 1.837032 13 1 0 -2.257481 1.309378 2.636554 14 1 0 -3.662833 2.460071 1.043618 15 1 0 -3.882576 -0.284397 -0.271971 16 1 0 -4.575845 1.264708 -0.881563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391076 0.000000 3 C 2.385262 1.384405 0.000000 4 C 1.966000 2.663254 3.110720 0.000000 5 C 2.637507 2.868135 2.639030 1.389699 0.000000 6 C 3.096112 2.648399 2.010312 2.382975 1.383189 7 H 1.076638 2.112308 3.345709 2.410313 3.447343 8 H 1.075263 2.112104 2.676311 2.415392 2.821680 9 H 2.131217 1.075970 2.126688 3.205354 3.573210 10 H 3.363807 2.132668 1.076463 4.027287 3.455622 11 H 2.660458 2.121102 1.074910 3.375764 2.709511 12 H 2.428732 2.862827 3.497876 1.075584 2.113059 13 H 2.442327 3.489730 3.998531 1.077077 2.101172 14 H 3.156913 3.542497 3.122217 2.131481 1.076285 15 H 3.390238 2.769114 2.444971 2.651906 2.112653 16 H 3.998149 3.447115 2.435847 3.355340 2.122058 6 7 8 9 10 6 C 0.000000 7 H 3.971900 0.000000 8 H 3.478843 1.797284 0.000000 9 H 3.160746 2.422724 3.041747 0.000000 10 H 2.458911 4.232773 3.719933 2.461738 0.000000 11 H 2.398390 3.711954 2.503716 3.059954 1.794341 12 H 2.669889 2.572803 3.185811 3.034838 4.250967 13 H 3.337591 2.647522 2.589108 4.080309 4.983821 14 H 2.123350 4.020645 2.960729 4.404858 3.964229 15 H 1.074536 4.073755 4.038701 2.900738 2.650947 16 H 1.075902 4.948336 4.211860 3.989275 2.591408 11 12 13 14 15 11 H 0.000000 12 H 4.030294 0.000000 13 H 4.074794 1.795083 0.000000 14 H 2.801017 3.046835 2.415896 0.000000 15 H 3.161284 2.487675 3.693314 3.051420 0.000000 16 H 2.567747 3.713691 4.213544 2.443114 1.803316 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 0.859296 -1.261150 0.230904 2 6 0 1.408678 -0.093879 -0.289434 3 6 0 1.050265 1.115946 0.280165 4 6 0 -1.046568 -1.124100 -0.231757 5 6 0 -1.390781 0.113241 0.299061 6 6 0 -0.872389 1.251760 -0.291071 7 1 0 1.117210 -2.185725 -0.256732 8 1 0 0.806537 -1.345771 1.301533 9 1 0 1.801734 -0.104539 -1.290985 10 1 0 1.453200 2.031403 -0.117772 11 1 0 0.882373 1.156484 1.341108 12 1 0 -1.022926 -1.214217 -1.303299 13 1 0 -1.472929 -1.985836 0.253758 14 1 0 -1.738154 0.167585 1.316297 15 1 0 -0.757815 1.258654 -1.359459 16 1 0 -1.120231 2.211047 0.128343 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6627376 4.0868306 2.5261174 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 233.0841740987 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_QST2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.922470 0.004556 -0.011393 0.385874 Ang= 45.42 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724705. 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) = -231.617075341 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006467246 -0.005140032 0.009888738 2 6 -0.005480523 -0.000643514 -0.006670766 3 6 0.007179329 -0.003744620 -0.008861837 4 6 0.003276077 0.006166712 0.009357986 5 6 -0.006328736 -0.000532111 -0.007943815 6 6 -0.012464576 0.006407946 0.004113869 7 1 0.001345145 0.001548871 0.001318096 8 1 -0.004395168 0.000527613 0.004326028 9 1 -0.001077539 0.000512295 0.000045482 10 1 -0.000999805 -0.001466181 0.000822654 11 1 -0.001537893 -0.000496140 0.001407223 12 1 0.005664906 -0.000611719 -0.003243782 13 1 0.004594710 -0.001444708 0.000482001 14 1 0.000250000 -0.000809179 0.000133100 15 1 0.003540039 0.000133082 -0.003847502 16 1 -0.000033211 -0.000408316 -0.001327475 ------------------------------------------------------------------- Cartesian Forces: Max 0.012464576 RMS 0.004538582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010372166 RMS 0.003431250 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 --- -0.09546 -0.01075 0.00970 0.02083 0.02117 Eigenvalues --- 0.02211 0.02225 0.02564 0.02769 0.03150 Eigenvalues --- 0.03559 0.04042 0.05082 0.06494 0.07608 Eigenvalues --- 0.08497 0.09137 0.09404 0.10573 0.11742 Eigenvalues --- 0.12021 0.12480 0.14207 0.14867 0.15027 Eigenvalues --- 0.15956 0.20293 0.29360 0.36031 0.36033 Eigenvalues --- 0.36038 0.36059 0.36064 0.36066 0.36070 Eigenvalues --- 0.36097 0.36368 0.36397 0.43409 0.44719 Eigenvalues --- 0.45235 0.483571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A10 D3 A16 D36 A25 1 0.22254 -0.20734 -0.19680 -0.19343 0.19130 R7 D4 D1 D32 D35 1 0.17957 -0.17428 -0.17326 -0.16816 -0.16408 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.02973 -0.12907 -0.00874 -0.09546 2 R2 -0.65689 0.13791 -0.00035 -0.01075 3 R3 0.00172 -0.00339 0.00062 0.00970 4 R4 0.00143 -0.00325 0.00039 0.02083 5 R5 -0.03238 0.10891 -0.00128 0.02117 6 R6 0.00000 0.00237 0.00040 0.02211 7 R7 0.65861 0.17957 -0.00033 0.02225 8 R8 -0.00171 0.00185 -0.00057 0.02564 9 R9 -0.00142 -0.00354 0.00262 0.02769 10 R10 -0.03139 -0.10911 -0.00027 0.03150 11 R11 -0.00142 -0.00278 -0.00053 0.03559 12 R12 -0.00171 -0.00287 -0.00101 0.04042 13 R13 0.03330 0.12673 -0.00201 0.05082 14 R14 0.00000 0.00233 0.00109 0.06494 15 R15 0.00143 -0.00038 0.00243 0.07608 16 R16 0.00172 0.00124 0.00013 0.08497 17 A1 0.07298 -0.15743 -0.00397 0.09137 18 A2 -0.00183 0.13475 -0.00114 0.09404 19 A3 -0.02029 0.05282 0.00256 0.10573 20 A4 -0.01749 0.02976 -0.00050 0.11742 21 A5 0.01480 -0.12021 -0.00605 0.12021 22 A6 -0.01682 0.02522 -0.00139 0.12480 23 A7 0.00071 0.02405 -0.00504 0.14207 24 A8 0.00840 -0.00671 0.00003 0.14867 25 A9 -0.00916 -0.02666 0.00295 0.15027 26 A10 -0.07136 0.22254 0.00324 0.15956 27 A11 0.00428 -0.13324 0.01806 0.20293 28 A12 0.01372 0.01162 0.01308 0.29360 29 A13 0.01839 -0.05601 -0.00014 0.36031 30 A14 -0.00984 0.04676 0.00001 0.36033 31 A15 0.01564 -0.00187 -0.00041 0.36038 32 A16 -0.07287 -0.19680 0.00052 0.36059 33 A17 -0.01519 -0.11918 0.00027 0.36064 34 A18 0.01599 0.04253 0.00081 0.36066 35 A19 0.01990 0.05111 0.00005 0.36070 36 A20 0.00493 0.15462 0.00134 0.36097 37 A21 0.01617 0.02871 -0.00015 0.36368 38 A22 -0.00138 0.07364 -0.00158 0.36397 39 A23 -0.00807 -0.01302 0.00001 0.43409 40 A24 0.00964 -0.04696 0.01553 0.44719 41 A25 0.07390 0.19130 -0.00255 0.45235 42 A26 0.01121 0.07398 0.00895 0.48357 43 A27 -0.01855 -0.06499 0.000001000.00000 44 A28 -0.01455 0.00645 0.000001000.00000 45 A29 -0.00477 -0.12247 0.000001000.00000 46 A30 -0.01546 -0.00723 0.000001000.00000 47 D1 0.06323 -0.17326 0.000001000.00000 48 D2 0.06533 -0.14020 0.000001000.00000 49 D3 0.05276 -0.20734 0.000001000.00000 50 D4 0.05486 -0.17428 0.000001000.00000 51 D5 -0.00859 0.10163 0.000001000.00000 52 D6 -0.00648 0.13469 0.000001000.00000 53 D7 -0.00326 -0.12892 0.000001000.00000 54 D8 0.03759 -0.04675 0.000001000.00000 55 D9 0.08668 -0.07393 0.000001000.00000 56 D10 -0.08837 -0.15862 0.000001000.00000 57 D11 -0.04752 -0.07645 0.000001000.00000 58 D12 0.00157 -0.10362 0.000001000.00000 59 D13 -0.03967 0.01146 0.000001000.00000 60 D14 0.00118 0.09363 0.000001000.00000 61 D15 0.05027 0.06646 0.000001000.00000 62 D16 0.06338 -0.09381 0.000001000.00000 63 D17 0.05519 -0.10425 0.000001000.00000 64 D18 -0.01035 0.11709 0.000001000.00000 65 D19 0.06505 -0.12262 0.000001000.00000 66 D20 0.05686 -0.13306 0.000001000.00000 67 D21 -0.00868 0.08828 0.000001000.00000 68 D22 0.00359 -0.13352 0.000001000.00000 69 D23 0.04074 0.01078 0.000001000.00000 70 D24 0.08974 -0.13651 0.000001000.00000 71 D25 -0.08774 -0.05701 0.000001000.00000 72 D26 -0.05060 0.08729 0.000001000.00000 73 D27 -0.00159 -0.06001 0.000001000.00000 74 D28 -0.03852 -0.05701 0.000001000.00000 75 D29 -0.00137 0.08729 0.000001000.00000 76 D30 0.04764 -0.06001 0.000001000.00000 77 D31 -0.06380 -0.13882 0.000001000.00000 78 D32 -0.06646 -0.16816 0.000001000.00000 79 D33 0.00948 0.15954 0.000001000.00000 80 D34 0.00682 0.13019 0.000001000.00000 81 D35 -0.05152 -0.16408 0.000001000.00000 82 D36 -0.05418 -0.19343 0.000001000.00000 83 D37 -0.06499 -0.14653 0.000001000.00000 84 D38 0.00931 0.07410 0.000001000.00000 85 D39 -0.05527 -0.13790 0.000001000.00000 86 D40 -0.06619 -0.10991 0.000001000.00000 87 D41 0.00811 0.11072 0.000001000.00000 88 D42 -0.05647 -0.10128 0.000001000.00000 RFO step: Lambda0=7.931317372D-04 Lambda=-1.07645785D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08393478 RMS(Int)= 0.01776149 Iteration 2 RMS(Cart)= 0.01411892 RMS(Int)= 0.00180380 Iteration 3 RMS(Cart)= 0.00028179 RMS(Int)= 0.00178029 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00178029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62875 0.01031 0.00000 0.00903 0.00771 2.63646 R2 5.85080 0.00441 0.00000 0.00178 0.00252 5.85333 R3 2.03455 0.00084 0.00000 0.00607 0.00607 2.04062 R4 2.03195 0.00013 0.00000 0.00080 0.00080 2.03275 R5 2.61615 -0.00304 0.00000 0.03043 0.02940 2.64555 R6 2.03329 -0.00070 0.00000 -0.00293 -0.00293 2.03036 R7 5.87841 0.00168 0.00000 0.04301 0.04435 5.92276 R8 2.03422 0.00012 0.00000 0.00496 0.00496 2.03918 R9 2.03129 -0.00043 0.00000 -0.00453 -0.00453 2.02676 R10 2.62615 0.01037 0.00000 -0.00464 -0.00566 2.62049 R11 2.03256 -0.00001 0.00000 -0.00033 -0.00033 2.03223 R12 2.03538 0.00081 0.00000 0.00510 0.00510 2.04049 R13 2.61385 -0.00220 0.00000 0.03089 0.02961 2.64345 R14 2.03388 -0.00082 0.00000 -0.00469 -0.00469 2.02920 R15 2.03058 -0.00020 0.00000 -0.00188 -0.00188 2.02869 R16 2.03316 0.00062 0.00000 0.00712 0.00712 2.04028 A1 1.02017 0.00154 0.00000 0.00309 0.00213 1.02229 A2 2.04493 -0.00121 0.00000 -0.05064 -0.04620 1.99874 A3 2.04638 0.00233 0.00000 0.03001 0.02944 2.07582 A4 2.42588 0.00146 0.00000 0.06837 0.06922 2.49510 A5 1.77654 -0.00241 0.00000 -0.02184 -0.02295 1.75359 A6 1.97702 -0.00009 0.00000 -0.01371 -0.01602 1.96100 A7 2.06821 0.00633 0.00000 0.08360 0.08031 2.14851 A8 2.07618 -0.00395 0.00000 -0.03901 -0.03710 2.03908 A9 2.07855 -0.00287 0.00000 -0.05162 -0.05047 2.02808 A10 1.02102 -0.00780 0.00000 -0.01256 -0.01390 1.00712 A11 2.08769 0.00459 0.00000 -0.11034 -0.10559 1.98210 A12 2.07087 -0.00049 0.00000 0.07618 0.07596 2.14683 A13 2.50458 0.00353 0.00000 0.02533 0.01986 2.52444 A14 1.65520 -0.00134 0.00000 0.01780 0.01832 1.67352 A15 1.97280 -0.00090 0.00000 0.02015 0.01783 1.99062 A16 1.00385 0.00269 0.00000 -0.01524 -0.01213 0.99172 A17 1.78182 -0.00345 0.00000 -0.06431 -0.06537 1.71646 A18 2.44773 0.00070 0.00000 0.08167 0.08123 2.52896 A19 2.04944 0.00098 0.00000 -0.01876 -0.02045 2.02899 A20 2.02877 -0.00058 0.00000 0.00717 0.00734 2.03611 A21 1.97224 0.00110 0.00000 0.00130 0.00151 1.97375 A22 2.06812 0.00619 0.00000 0.03405 0.03256 2.10068 A23 2.07820 -0.00446 0.00000 -0.02779 -0.02717 2.05102 A24 2.07446 -0.00235 0.00000 -0.02457 -0.02467 2.04979 A25 1.01175 -0.00749 0.00000 -0.02147 -0.02019 0.99157 A26 1.68424 -0.00264 0.00000 0.04427 0.04290 1.72714 A27 2.47638 0.00500 0.00000 0.02087 0.01304 2.48942 A28 2.05946 0.00051 0.00000 0.05538 0.05490 2.11436 A29 2.07287 0.00489 0.00000 -0.10967 -0.10728 1.96559 A30 1.98935 -0.00175 0.00000 0.01404 0.01047 1.99982 D1 0.77497 -0.00228 0.00000 -0.09514 -0.09764 0.67733 D2 -1.99770 -0.00023 0.00000 -0.06362 -0.06477 -2.06247 D3 3.09384 0.00009 0.00000 0.00428 0.00148 3.09532 D4 0.32117 0.00213 0.00000 0.03581 0.03434 0.35551 D5 -0.74926 0.00149 0.00000 -0.04941 -0.04967 -0.79892 D6 2.76126 0.00354 0.00000 -0.01788 -0.01680 2.74446 D7 -3.07341 0.00033 0.00000 0.02253 0.02253 -3.05088 D8 1.13141 -0.00364 0.00000 -0.01968 -0.01972 1.11169 D9 -1.38008 -0.00282 0.00000 -0.19838 -0.19944 -1.57952 D10 1.52835 0.00130 0.00000 0.13372 0.13547 1.66383 D11 -0.55001 -0.00266 0.00000 0.09151 0.09323 -0.45678 D12 -3.06151 -0.00185 0.00000 -0.08719 -0.08649 3.13519 D13 -1.06839 0.00438 0.00000 0.07028 0.07042 -0.99797 D14 3.13643 0.00041 0.00000 0.02807 0.02817 -3.11858 D15 0.62494 0.00123 0.00000 -0.15063 -0.15155 0.47339 D16 -0.72755 0.00679 0.00000 0.06937 0.07192 -0.65564 D17 -3.12571 0.00529 0.00000 0.00984 0.00961 -3.11610 D18 0.61922 -0.00013 0.00000 0.02753 0.02682 0.64603 D19 2.04461 0.00452 0.00000 0.04056 0.04188 2.08649 D20 -0.35354 0.00301 0.00000 -0.01897 -0.02043 -0.37397 D21 -2.89181 -0.00240 0.00000 -0.00128 -0.00322 -2.89502 D22 -3.10485 0.00153 0.00000 -0.09922 -0.09781 3.08052 D23 -1.09841 0.00461 0.00000 -0.08182 -0.07984 -1.17825 D24 1.55329 -0.00024 0.00000 -0.04660 -0.04560 1.50769 D25 -1.38730 -0.00195 0.00000 -0.31706 -0.31808 -1.70538 D26 0.61915 0.00113 0.00000 -0.29967 -0.30011 0.31904 D27 -3.01234 -0.00372 0.00000 -0.26444 -0.26586 3.00498 D28 1.06942 -0.00086 0.00000 -0.18241 -0.18168 0.88774 D29 3.07586 0.00222 0.00000 -0.16502 -0.16370 2.91216 D30 -0.55562 -0.00263 0.00000 -0.12979 -0.12946 -0.68508 D31 0.79545 -0.00287 0.00000 -0.05058 -0.05033 0.74512 D32 -1.97008 -0.00061 0.00000 0.00755 0.00739 -1.96269 D33 -0.72472 0.00080 0.00000 0.02948 0.02851 -0.69621 D34 2.79293 0.00306 0.00000 0.08761 0.08624 2.87918 D35 -3.13839 -0.00163 0.00000 0.04248 0.04295 -3.09545 D36 0.37926 0.00063 0.00000 0.10061 0.10068 0.47994 D37 -0.75275 0.00818 0.00000 0.01732 0.01757 -0.73518 D38 0.63564 -0.00067 0.00000 0.02233 0.02117 0.65681 D39 -3.12055 0.00495 0.00000 -0.04092 -0.04304 3.11960 D40 2.01360 0.00545 0.00000 -0.04142 -0.04068 1.97292 D41 -2.88120 -0.00339 0.00000 -0.03642 -0.03708 -2.91828 D42 -0.35420 0.00222 0.00000 -0.09966 -0.10129 -0.45549 Item Value Threshold Converged? Maximum Force 0.010372 0.000450 NO RMS Force 0.003431 0.000300 NO Maximum Displacement 0.403474 0.001800 NO RMS Displacement 0.089333 0.001200 NO Predicted change in Energy=-5.213458D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.894605 0.999797 0.680597 2 6 0 -1.220807 0.505324 -0.582553 3 6 0 -2.234104 1.051679 -1.379184 4 6 0 -2.496940 0.813913 1.734899 5 6 0 -3.457784 1.415052 0.935927 6 6 0 -3.835302 0.830050 -0.277353 7 1 0 -0.121560 0.446322 1.192591 8 1 0 -0.793203 2.062443 0.813265 9 1 0 -0.954683 -0.515264 -0.787380 10 1 0 -2.372492 0.534443 -2.316063 11 1 0 -2.436620 2.103830 -1.426631 12 1 0 -2.540689 -0.258222 1.806446 13 1 0 -2.282810 1.292869 2.678653 14 1 0 -3.595771 2.475016 1.038381 15 1 0 -3.916982 -0.235610 -0.378262 16 1 0 -4.605644 1.389731 -0.786293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395156 0.000000 3 C 2.457569 1.399963 0.000000 4 C 1.927066 2.663518 3.134187 0.000000 5 C 2.609122 2.852623 2.643705 1.386704 0.000000 6 C 3.097446 2.652202 1.956268 2.416740 1.398855 7 H 1.079848 2.088770 3.382799 2.464072 3.483491 8 H 1.075686 2.134426 2.811525 2.304551 2.744842 9 H 2.110444 1.074419 2.107715 3.241475 3.600198 10 H 3.373525 2.081414 1.079086 4.062497 3.539601 11 H 2.834979 2.178506 1.072513 3.415084 2.664371 12 H 2.357910 2.834151 3.458046 1.075410 2.097311 13 H 2.450558 3.519026 4.065291 1.079779 2.105371 14 H 3.098480 3.485336 3.118436 2.109936 1.073806 15 H 3.432517 2.803583 2.343296 2.753810 2.159315 16 H 4.009441 3.504398 2.467792 3.336856 2.069847 6 7 8 9 10 6 C 0.000000 7 H 4.012463 0.000000 8 H 3.458700 1.790765 0.000000 9 H 3.219931 2.353513 3.038538 0.000000 10 H 2.526565 4.169546 3.823824 2.334297 0.000000 11 H 2.213519 3.868741 2.778429 3.076431 1.805042 12 H 2.683761 2.593335 3.070115 3.051134 4.201392 13 H 3.370816 2.756089 2.508156 4.128759 5.052766 14 H 2.120010 4.026105 2.841704 4.387542 4.063807 15 H 1.073538 4.163873 4.056942 3.003464 2.594899 16 H 1.079672 4.991293 4.188775 4.118072 2.838781 11 12 13 14 15 11 H 0.000000 12 H 4.005360 0.000000 13 H 4.187442 1.798091 0.000000 14 H 2.749126 3.028813 2.410774 0.000000 15 H 2.960325 2.582178 3.788337 3.075312 0.000000 16 H 2.371631 3.701633 4.172624 2.350983 1.811761 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 0.444927 -1.462504 0.232137 2 6 0 1.336885 -0.484750 -0.209299 3 6 0 1.308281 0.838373 0.247234 4 6 0 -1.305392 -0.817751 -0.251867 5 6 0 -1.309356 0.468518 0.266250 6 6 0 -0.474393 1.451504 -0.275386 7 1 0 0.562776 -2.424468 -0.244108 8 1 0 0.247377 -1.549131 1.285973 9 1 0 1.800083 -0.646862 -1.165093 10 1 0 2.051366 1.470186 -0.214353 11 1 0 1.079694 1.101589 1.261507 12 1 0 -1.236540 -0.899321 -1.321966 13 1 0 -2.004512 -1.516991 0.181974 14 1 0 -1.621581 0.591496 1.286275 15 1 0 -0.290382 1.503247 -1.331771 16 1 0 -0.593993 2.409916 0.207142 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5778036 4.1774809 2.4956676 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 232.8991076659 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_QST2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990568 0.001561 0.011867 0.136497 Ang= 15.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724650. 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) = -231.610597248 A.U. after 14 cycles NFock= 14 Conv=0.37D-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 0.009940827 0.007319249 0.001094058 2 6 -0.013685571 0.001851851 -0.004250315 3 6 0.014777420 0.000783238 0.000150927 4 6 -0.001103701 -0.009917528 0.008774389 5 6 -0.001999886 -0.005063529 -0.014576618 6 6 -0.015236880 0.005824031 0.015129832 7 1 -0.003936811 0.001408447 0.005648966 8 1 0.000018409 -0.000042219 -0.001307478 9 1 0.001564206 -0.000786282 -0.001585878 10 1 -0.010756180 0.002225465 0.001307183 11 1 0.012866227 0.001982539 -0.003924082 12 1 0.003030587 -0.000696861 0.001182519 13 1 0.006961849 -0.000835257 -0.003137137 14 1 -0.004791075 0.001138759 0.001507452 15 1 -0.001726586 0.000062264 0.004268150 16 1 0.004077163 -0.005254167 -0.010281967 ------------------------------------------------------------------- Cartesian Forces: Max 0.015236880 RMS 0.006656327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016911109 RMS 0.004803858 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09034 0.00574 0.01029 0.01932 0.01962 Eigenvalues --- 0.02086 0.02237 0.02490 0.02859 0.03031 Eigenvalues --- 0.03535 0.03865 0.04819 0.06715 0.08041 Eigenvalues --- 0.09144 0.09697 0.10158 0.11023 0.11950 Eigenvalues --- 0.12376 0.12777 0.14683 0.14955 0.15796 Eigenvalues --- 0.16273 0.20186 0.29755 0.36031 0.36034 Eigenvalues --- 0.36038 0.36061 0.36065 0.36068 0.36071 Eigenvalues --- 0.36105 0.36368 0.36416 0.43644 0.44834 Eigenvalues --- 0.45288 0.482411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A10 D36 D10 D3 A16 1 0.21761 -0.21075 -0.20138 -0.19223 -0.19182 A25 D32 R7 D35 D4 1 0.18681 -0.17187 0.16971 -0.16883 -0.16668 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03091 -0.12891 -0.01221 -0.09034 2 R2 -0.66002 0.14451 0.00408 0.00574 3 R3 0.00172 -0.00459 0.00457 0.01029 4 R4 0.00145 -0.00350 -0.00069 0.01932 5 R5 -0.03241 0.10243 0.00401 0.01962 6 R6 0.00001 0.00305 -0.00012 0.02086 7 R7 0.66358 0.16971 -0.00245 0.02237 8 R8 -0.00172 0.00068 0.00338 0.02490 9 R9 -0.00141 -0.00284 0.00539 0.02859 10 R10 -0.03650 -0.10241 0.00127 0.03031 11 R11 -0.00142 -0.00268 -0.00014 0.03535 12 R12 -0.00173 -0.00403 -0.00347 0.03865 13 R13 0.03739 0.11885 -0.00636 0.04819 14 R14 0.00001 0.00342 -0.00659 0.06715 15 R15 0.00145 -0.00009 0.00336 0.08041 16 R16 0.00172 -0.00022 -0.00004 0.09144 17 A1 0.07068 -0.16127 0.00420 0.09697 18 A2 -0.00594 0.14977 0.00413 0.10158 19 A3 -0.02035 0.05215 -0.00984 0.11023 20 A4 -0.00717 0.00571 -0.00127 0.11950 21 A5 0.00736 -0.10168 -0.00574 0.12376 22 A6 -0.01599 0.03664 0.01019 0.12777 23 A7 -0.00113 0.00861 -0.00197 0.14683 24 A8 0.01318 -0.00409 0.00670 0.14955 25 A9 -0.01195 -0.01245 0.02618 0.15796 26 A10 -0.06709 0.21761 0.00306 0.16273 27 A11 0.00670 -0.11727 0.00983 0.20186 28 A12 0.01285 -0.00214 -0.01261 0.29755 29 A13 0.00497 -0.04720 -0.00044 0.36031 30 A14 -0.00200 0.03211 0.00041 0.36034 31 A15 0.01421 -0.00325 -0.00050 0.36038 32 A16 -0.07499 -0.19182 -0.00067 0.36061 33 A17 -0.01022 -0.10397 -0.00058 0.36065 34 A18 0.00985 0.02253 -0.00133 0.36068 35 A19 0.01599 0.05586 0.00023 0.36071 36 A20 0.01315 0.15599 -0.00215 0.36105 37 A21 0.01501 0.03449 0.00007 0.36368 38 A22 -0.00012 0.06829 0.00340 0.36416 39 A23 -0.01224 -0.00736 0.00252 0.43644 40 A24 0.01277 -0.04007 0.01167 0.44834 41 A25 0.07434 0.18681 -0.01367 0.45288 42 A26 0.00727 0.06374 0.00736 0.48241 43 A27 -0.00884 -0.06420 0.000001000.00000 44 A28 -0.01262 -0.01165 0.000001000.00000 45 A29 -0.01258 -0.10321 0.000001000.00000 46 A30 -0.01364 -0.01099 0.000001000.00000 47 D1 0.05425 -0.13846 0.000001000.00000 48 D2 0.05650 -0.11291 0.000001000.00000 49 D3 0.04808 -0.19223 0.000001000.00000 50 D4 0.05032 -0.16668 0.000001000.00000 51 D5 -0.01239 0.12967 0.000001000.00000 52 D6 -0.01014 0.15522 0.000001000.00000 53 D7 0.00109 -0.15372 0.000001000.00000 54 D8 0.03734 -0.05649 0.000001000.00000 55 D9 0.08775 -0.03360 0.000001000.00000 56 D10 -0.08654 -0.20138 0.000001000.00000 57 D11 -0.05029 -0.10416 0.000001000.00000 58 D12 0.00012 -0.08126 0.000001000.00000 59 D13 -0.03508 -0.01412 0.000001000.00000 60 D14 0.00117 0.08311 0.000001000.00000 61 D15 0.05158 0.10600 0.000001000.00000 62 D16 0.05472 -0.10143 0.000001000.00000 63 D17 0.04611 -0.08109 0.000001000.00000 64 D18 -0.01581 0.13165 0.000001000.00000 65 D19 0.05778 -0.12510 0.000001000.00000 66 D20 0.04917 -0.10476 0.000001000.00000 67 D21 -0.01275 0.10798 0.000001000.00000 68 D22 0.00180 -0.13336 0.000001000.00000 69 D23 0.03944 0.03197 0.000001000.00000 70 D24 0.09039 -0.13568 0.000001000.00000 71 D25 -0.08720 -0.00126 0.000001000.00000 72 D26 -0.04956 0.16408 0.000001000.00000 73 D27 0.00139 -0.00358 0.000001000.00000 74 D28 -0.03727 -0.03713 0.000001000.00000 75 D29 0.00037 0.12820 0.000001000.00000 76 D30 0.05133 -0.03945 0.000001000.00000 77 D31 -0.05607 -0.12995 0.000001000.00000 78 D32 -0.06017 -0.17187 0.000001000.00000 79 D33 0.01277 0.16041 0.000001000.00000 80 D34 0.00866 0.11848 0.000001000.00000 81 D35 -0.04998 -0.16883 0.000001000.00000 82 D36 -0.05409 -0.21075 0.000001000.00000 83 D37 -0.06272 -0.16159 0.000001000.00000 84 D38 0.01168 0.07355 0.000001000.00000 85 D39 -0.04976 -0.11569 0.000001000.00000 86 D40 -0.06464 -0.11184 0.000001000.00000 87 D41 0.00976 0.12330 0.000001000.00000 88 D42 -0.05168 -0.06595 0.000001000.00000 RFO step: Lambda0=1.621167378D-03 Lambda=-1.32820989D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05105128 RMS(Int)= 0.00311093 Iteration 2 RMS(Cart)= 0.00306709 RMS(Int)= 0.00091470 Iteration 3 RMS(Cart)= 0.00001007 RMS(Int)= 0.00091463 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63646 0.01041 0.00000 -0.00263 -0.00315 2.63331 R2 5.85333 0.00301 0.00000 0.04680 0.04745 5.90078 R3 2.04062 -0.00086 0.00000 -0.00394 -0.00394 2.03668 R4 2.03275 -0.00020 0.00000 -0.00080 -0.00080 2.03196 R5 2.64555 -0.00646 0.00000 -0.00997 -0.01086 2.63468 R6 2.03036 0.00144 0.00000 0.00272 0.00272 2.03307 R7 5.92276 -0.00063 0.00000 -0.01648 -0.01588 5.90687 R8 2.03918 -0.00082 0.00000 -0.00333 -0.00333 2.03584 R9 2.02676 -0.00031 0.00000 0.00132 0.00132 2.02808 R10 2.62049 0.01691 0.00000 0.01160 0.01070 2.63119 R11 2.03223 0.00065 0.00000 0.00061 0.00061 2.03284 R12 2.04049 -0.00173 0.00000 -0.00441 -0.00441 2.03608 R13 2.64345 -0.00442 0.00000 -0.00446 -0.00496 2.63849 R14 2.02920 0.00188 0.00000 0.00401 0.00401 2.03321 R15 2.02869 -0.00033 0.00000 0.00070 0.00070 2.02939 R16 2.04028 -0.00079 0.00000 -0.00396 -0.00396 2.03632 A1 1.02229 0.00447 0.00000 -0.01141 -0.01105 1.01124 A2 1.99874 -0.00165 0.00000 0.03610 0.03694 2.03568 A3 2.07582 -0.00131 0.00000 0.00164 0.00092 2.07674 A4 2.49510 -0.00595 0.00000 -0.03936 -0.03913 2.45597 A5 1.75359 0.00287 0.00000 -0.00430 -0.00553 1.74807 A6 1.96100 0.00159 0.00000 0.01513 0.01292 1.97392 A7 2.14851 -0.00518 0.00000 -0.03391 -0.03551 2.11300 A8 2.03908 0.00253 0.00000 0.01876 0.01958 2.05866 A9 2.02808 0.00383 0.00000 0.02355 0.02399 2.05207 A10 1.00712 -0.00863 0.00000 0.00477 0.00428 1.01141 A11 1.98210 0.00781 0.00000 0.04985 0.05220 2.03430 A12 2.14683 -0.00555 0.00000 -0.05805 -0.05840 2.08843 A13 2.52444 -0.00398 0.00000 -0.02339 -0.02442 2.50002 A14 1.67352 0.00691 0.00000 0.01618 0.01764 1.69116 A15 1.99062 -0.00199 0.00000 -0.00709 -0.00789 1.98273 A16 0.99172 0.00532 0.00000 0.00174 0.00349 0.99521 A17 1.71646 0.00283 0.00000 0.01126 0.00964 1.72610 A18 2.52896 -0.00630 0.00000 -0.05195 -0.05318 2.47578 A19 2.02899 -0.00052 0.00000 0.02422 0.02327 2.05226 A20 2.03611 -0.00158 0.00000 0.02995 0.03112 2.06723 A21 1.97375 0.00136 0.00000 0.00407 0.00072 1.97447 A22 2.10068 -0.00571 0.00000 -0.01224 -0.01330 2.08739 A23 2.05102 0.00377 0.00000 0.01580 0.01616 2.06718 A24 2.04979 0.00309 0.00000 0.00851 0.00876 2.05854 A25 0.99157 -0.00807 0.00000 0.00435 0.00497 0.99654 A26 1.72714 0.00164 0.00000 -0.01783 -0.01861 1.70853 A27 2.48942 0.00041 0.00000 -0.00763 -0.01028 2.47914 A28 2.11436 -0.00585 0.00000 -0.03757 -0.03778 2.07658 A29 1.96559 0.01025 0.00000 0.07458 0.07555 2.04114 A30 1.99982 -0.00216 0.00000 -0.00883 -0.01013 1.98969 D1 0.67733 0.01029 0.00000 0.05846 0.05737 0.73470 D2 -2.06247 0.00596 0.00000 0.02846 0.02795 -2.03452 D3 3.09532 0.00398 0.00000 -0.00231 -0.00370 3.09162 D4 0.35551 -0.00035 0.00000 -0.03231 -0.03312 0.32240 D5 -0.79892 0.00289 0.00000 0.07223 0.07218 -0.72674 D6 2.74446 -0.00144 0.00000 0.04224 0.04277 2.78722 D7 -3.05088 -0.00141 0.00000 -0.02781 -0.02769 -3.07857 D8 1.11169 0.00506 0.00000 0.00679 0.00671 1.11840 D9 -1.57952 0.00585 0.00000 0.12043 0.11993 -1.45959 D10 1.66383 -0.00805 0.00000 -0.10075 -0.09987 1.56396 D11 -0.45678 -0.00159 0.00000 -0.06614 -0.06547 -0.52226 D12 3.13519 -0.00080 0.00000 0.04750 0.04775 -3.10024 D13 -0.99797 -0.00515 0.00000 -0.02207 -0.02194 -1.01991 D14 -3.11858 0.00132 0.00000 0.01254 0.01245 -3.10613 D15 0.47339 0.00211 0.00000 0.12618 0.12568 0.59907 D16 -0.65564 -0.00688 0.00000 -0.06088 -0.06006 -0.71569 D17 -3.11610 0.00073 0.00000 -0.00951 -0.00910 -3.12520 D18 0.64603 0.00049 0.00000 0.01517 0.01435 0.66039 D19 2.08649 -0.00283 0.00000 -0.03197 -0.03161 2.05488 D20 -0.37397 0.00477 0.00000 0.01941 0.01935 -0.35462 D21 -2.89502 0.00454 0.00000 0.04408 0.04280 -2.85223 D22 3.08052 0.00117 0.00000 0.03933 0.03973 3.12025 D23 -1.17825 -0.00213 0.00000 0.06085 0.06090 -1.11735 D24 1.50769 -0.00755 0.00000 -0.05259 -0.05144 1.45625 D25 -1.70538 0.00619 0.00000 0.15720 0.15650 -1.54888 D26 0.31904 0.00288 0.00000 0.17872 0.17768 0.49672 D27 3.00498 -0.00253 0.00000 0.06528 0.06534 3.07032 D28 0.88774 0.01002 0.00000 0.12350 0.12380 1.01155 D29 2.91216 0.00672 0.00000 0.14502 0.14498 3.05714 D30 -0.68508 0.00130 0.00000 0.03158 0.03264 -0.65245 D31 0.74512 0.00880 0.00000 0.02989 0.03007 0.77519 D32 -1.96269 0.00507 0.00000 -0.00272 -0.00255 -1.96524 D33 -0.69621 0.00157 0.00000 0.03143 0.03196 -0.66425 D34 2.87918 -0.00216 0.00000 -0.00118 -0.00066 2.87851 D35 -3.09545 0.00195 0.00000 -0.04472 -0.04558 -3.14103 D36 0.47994 -0.00178 0.00000 -0.07733 -0.07820 0.40173 D37 -0.73518 -0.00273 0.00000 -0.02301 -0.02243 -0.75761 D38 0.65681 -0.00181 0.00000 -0.01574 -0.01587 0.64094 D39 3.11960 0.00112 0.00000 0.02531 0.02474 -3.13885 D40 1.97292 0.00116 0.00000 0.01133 0.01186 1.98478 D41 -2.91828 0.00209 0.00000 0.01861 0.01841 -2.89987 D42 -0.45549 0.00501 0.00000 0.05966 0.05903 -0.39646 Item Value Threshold Converged? Maximum Force 0.016911 0.000450 NO RMS Force 0.004804 0.000300 NO Maximum Displacement 0.274734 0.001800 NO RMS Displacement 0.051666 0.001200 NO Predicted change in Energy=-7.126355D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.879219 1.019178 0.657684 2 6 0 -1.233175 0.484715 -0.579600 3 6 0 -2.218591 1.080740 -1.365439 4 6 0 -2.513662 0.798701 1.733577 5 6 0 -3.473941 1.412283 0.933534 6 6 0 -3.853896 0.814009 -0.269445 7 1 0 -0.143263 0.474756 1.226496 8 1 0 -0.784639 2.085676 0.756834 9 1 0 -1.006784 -0.550561 -0.765119 10 1 0 -2.445471 0.598137 -2.301516 11 1 0 -2.291237 2.150763 -1.404955 12 1 0 -2.534036 -0.274674 1.801778 13 1 0 -2.234770 1.276308 2.658240 14 1 0 -3.630036 2.471352 1.041351 15 1 0 -3.918975 -0.256720 -0.320275 16 1 0 -4.598300 1.326708 -0.856104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393488 0.000000 3 C 2.427083 1.394214 0.000000 4 C 1.969151 2.662521 3.125782 0.000000 5 C 2.638789 2.858494 2.640285 1.392368 0.000000 6 C 3.122558 2.659475 1.986598 2.410096 1.396230 7 H 1.077763 2.109500 3.375252 2.445580 3.472492 8 H 1.075265 2.133147 2.751391 2.366401 2.777954 9 H 2.122433 1.075856 2.118963 3.214758 3.581207 10 H 3.374506 2.108915 1.077322 4.040650 3.490865 11 H 2.743859 2.139258 1.073214 3.424606 2.722623 12 H 2.391949 2.817777 3.459467 1.075732 2.117331 13 H 2.430196 3.480433 4.028461 1.077446 2.128061 14 H 3.134167 3.509864 3.117469 2.126788 1.075926 15 H 3.438668 2.798302 2.402597 2.703170 2.134400 16 H 4.027120 3.479867 2.446005 3.366149 2.115257 6 7 8 9 10 6 C 0.000000 7 H 4.015188 0.000000 8 H 3.477172 1.796388 0.000000 9 H 3.195902 2.400723 3.052119 0.000000 10 H 2.481849 4.214529 3.784791 2.397884 0.000000 11 H 2.349085 3.787787 2.635793 3.058817 1.799516 12 H 2.686489 2.570679 3.118261 2.999595 4.196030 13 H 3.377370 2.658341 2.524540 4.069986 5.010339 14 H 2.124873 4.022221 2.885478 4.390528 4.010846 15 H 1.073908 4.145306 4.058454 2.960589 2.612913 16 H 1.077574 4.991032 4.209705 4.053567 2.693456 11 12 13 14 15 11 H 0.000000 12 H 4.028006 0.000000 13 H 4.156611 1.796840 0.000000 14 H 2.807058 3.052887 2.447290 0.000000 15 H 3.101941 2.534065 3.749437 3.062660 0.000000 16 H 2.510546 3.726922 4.235496 2.418280 1.804395 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 0.919293 -1.235085 0.239025 2 6 0 1.411353 -0.029387 -0.256935 3 6 0 0.979061 1.191172 0.259972 4 6 0 -0.987610 -1.184351 -0.249548 5 6 0 -1.393860 0.033794 0.288755 6 6 0 -0.933636 1.224998 -0.275768 7 1 0 1.266120 -2.133843 -0.244214 8 1 0 0.792679 -1.348958 1.300720 9 1 0 1.842905 -0.028058 -1.242444 10 1 0 1.395234 2.078329 -0.187659 11 1 0 0.795540 1.286804 1.313045 12 1 0 -0.895329 -1.250245 -1.319287 13 1 0 -1.354458 -2.092063 0.200310 14 1 0 -1.727451 0.056322 1.311412 15 1 0 -0.810084 1.282293 -1.341006 16 1 0 -1.272769 2.142577 0.176121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5814913 4.1197259 2.4995561 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 232.4428901476 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.17D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_QST2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986725 -0.001590 -0.007598 -0.162213 Ang= -18.69 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.617896580 A.U. after 12 cycles NFock= 12 Conv=0.66D-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 0.005634504 -0.001235321 -0.001050683 2 6 -0.004542597 0.001150660 -0.001705104 3 6 0.008462460 -0.003192511 -0.001994076 4 6 -0.002205648 -0.000058295 0.003265339 5 6 -0.001199713 -0.004402176 -0.005328286 6 6 -0.005087448 0.007073601 0.007573188 7 1 -0.001119925 0.001193488 0.002417640 8 1 -0.001940831 -0.000197671 0.000219891 9 1 -0.000033094 -0.000017208 0.000180017 10 1 -0.004749897 0.000943560 0.000700871 11 1 0.001552137 0.000680122 -0.000006717 12 1 0.002280006 0.000214783 -0.000889461 13 1 0.001687771 0.000296827 -0.001254937 14 1 -0.001720281 -0.000573746 0.001309036 15 1 0.001141186 -0.000169031 -0.000399183 16 1 0.001841368 -0.001707081 -0.003037534 ------------------------------------------------------------------- Cartesian Forces: Max 0.008462460 RMS 0.002939793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004541401 RMS 0.001212691 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 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 --- -0.08752 0.00646 0.01060 0.02010 0.02100 Eigenvalues --- 0.02130 0.02226 0.02719 0.02942 0.03096 Eigenvalues --- 0.03528 0.04073 0.05096 0.06320 0.07842 Eigenvalues --- 0.08832 0.09425 0.09526 0.10880 0.11897 Eigenvalues --- 0.12339 0.12652 0.14805 0.15025 0.15655 Eigenvalues --- 0.16022 0.19745 0.30019 0.36032 0.36033 Eigenvalues --- 0.36041 0.36060 0.36065 0.36068 0.36071 Eigenvalues --- 0.36103 0.36368 0.36422 0.43533 0.44562 Eigenvalues --- 0.45132 0.482971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D36 A10 D10 D3 A25 1 0.22181 -0.21520 0.20573 0.20540 -0.18895 A16 D35 D32 D4 R7 1 0.18417 0.17880 0.17879 0.17794 -0.17767 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03085 0.12402 0.00157 -0.08752 2 R2 -0.65973 -0.14301 0.00383 0.00646 3 R3 0.00172 0.00472 0.00232 0.01060 4 R4 0.00143 0.00438 -0.00192 0.02010 5 R5 -0.03206 -0.09736 0.00038 0.02100 6 R6 0.00000 -0.00301 -0.00038 0.02130 7 R7 0.65969 -0.17767 -0.00140 0.02226 8 R8 -0.00172 -0.00081 0.00008 0.02719 9 R9 -0.00143 0.00143 0.00097 0.02942 10 R10 -0.03384 0.09956 0.00014 0.03096 11 R11 -0.00143 0.00350 -0.00083 0.03528 12 R12 -0.00172 0.00534 0.00001 0.04073 13 R13 0.03468 -0.11067 -0.00133 0.05096 14 R14 0.00000 -0.00292 0.00309 0.06320 15 R15 0.00143 -0.00017 0.00106 0.07842 16 R16 0.00172 0.00117 0.00094 0.08832 17 A1 0.07148 0.15385 -0.00153 0.09425 18 A2 -0.00279 -0.14298 -0.00003 0.09526 19 A3 -0.01872 -0.04222 -0.00220 0.10880 20 A4 -0.01311 -0.01039 0.00023 0.11897 21 A5 0.00982 0.11224 -0.00101 0.12339 22 A6 -0.01605 -0.02772 -0.00254 0.12652 23 A7 -0.00023 -0.01337 -0.00034 0.14805 24 A8 0.00997 0.00542 0.00024 0.15025 25 A9 -0.00986 0.01591 0.00317 0.15655 26 A10 -0.07020 -0.21520 0.00018 0.16022 27 A11 0.00537 0.10865 0.00430 0.19745 28 A12 0.01523 0.00556 0.00131 0.30019 29 A13 0.01230 0.06234 0.00022 0.36032 30 A14 -0.00803 -0.04583 0.00016 0.36033 31 A15 0.01532 0.00667 0.00069 0.36041 32 A16 -0.07356 0.18417 -0.00040 0.36060 33 A17 -0.01136 0.11264 0.00009 0.36065 34 A18 0.01569 -0.02561 -0.00004 0.36068 35 A19 0.01577 -0.04455 -0.00010 0.36071 36 A20 0.00619 -0.14205 -0.00034 0.36103 37 A21 0.01546 -0.02708 0.00009 0.36368 38 A22 -0.00022 -0.07114 -0.00010 0.36422 39 A23 -0.00998 0.01025 -0.00113 0.43533 40 A24 0.01028 0.04155 0.00554 0.44562 41 A25 0.07298 -0.18895 -0.00261 0.45132 42 A26 0.01017 -0.06425 -0.00106 0.48297 43 A27 -0.01474 0.06544 0.000001000.00000 44 A28 -0.01393 0.01343 0.000001000.00000 45 A29 -0.00703 0.09613 0.000001000.00000 46 A30 -0.01498 0.01042 0.000001000.00000 47 D1 0.05916 0.15007 0.000001000.00000 48 D2 0.06153 0.12260 0.000001000.00000 49 D3 0.05063 0.20540 0.000001000.00000 50 D4 0.05300 0.17794 0.000001000.00000 51 D5 -0.01165 -0.12536 0.000001000.00000 52 D6 -0.00928 -0.15282 0.000001000.00000 53 D7 -0.00021 0.15439 0.000001000.00000 54 D8 0.03852 0.05626 0.000001000.00000 55 D9 0.08766 0.04557 0.000001000.00000 56 D10 -0.08712 0.20573 0.000001000.00000 57 D11 -0.04840 0.10760 0.000001000.00000 58 D12 0.00075 0.09691 0.000001000.00000 59 D13 -0.03773 0.01543 0.000001000.00000 60 D14 0.00100 -0.08270 0.000001000.00000 61 D15 0.05014 -0.09339 0.000001000.00000 62 D16 0.06024 0.10442 0.000001000.00000 63 D17 0.05135 0.08313 0.000001000.00000 64 D18 -0.01164 -0.11419 0.000001000.00000 65 D19 0.06194 0.12966 0.000001000.00000 66 D20 0.05305 0.10838 0.000001000.00000 67 D21 -0.00994 -0.08895 0.000001000.00000 68 D22 0.00200 0.12650 0.000001000.00000 69 D23 0.03992 -0.02918 0.000001000.00000 70 D24 0.08941 0.13062 0.000001000.00000 71 D25 -0.08768 0.00030 0.000001000.00000 72 D26 -0.04975 -0.15539 0.000001000.00000 73 D27 -0.00026 0.00442 0.000001000.00000 74 D28 -0.03794 0.03964 0.000001000.00000 75 D29 -0.00001 -0.11605 0.000001000.00000 76 D30 0.04948 0.04375 0.000001000.00000 77 D31 -0.06125 0.13578 0.000001000.00000 78 D32 -0.06382 0.17879 0.000001000.00000 79 D33 0.01046 -0.16028 0.000001000.00000 80 D34 0.00789 -0.11727 0.000001000.00000 81 D35 -0.05298 0.17880 0.000001000.00000 82 D36 -0.05556 0.22181 0.000001000.00000 83 D37 -0.06310 0.15040 0.000001000.00000 84 D38 0.01055 -0.07516 0.000001000.00000 85 D39 -0.05256 0.12209 0.000001000.00000 86 D40 -0.06513 0.10066 0.000001000.00000 87 D41 0.00853 -0.12489 0.000001000.00000 88 D42 -0.05458 0.07235 0.000001000.00000 RFO step: Lambda0=2.818396370D-05 Lambda=-2.85760116D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03567613 RMS(Int)= 0.00202193 Iteration 2 RMS(Cart)= 0.00165262 RMS(Int)= 0.00090006 Iteration 3 RMS(Cart)= 0.00000706 RMS(Int)= 0.00090003 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63331 0.00267 0.00000 -0.00242 -0.00280 2.63051 R2 5.90078 0.00131 0.00000 0.02742 0.02790 5.92868 R3 2.03668 -0.00009 0.00000 -0.00261 -0.00261 2.03406 R4 2.03196 -0.00035 0.00000 -0.00219 -0.00219 2.02977 R5 2.63468 -0.00273 0.00000 -0.01807 -0.01831 2.61637 R6 2.03307 -0.00002 0.00000 -0.00034 -0.00034 2.03274 R7 5.90687 0.00040 0.00000 0.01741 0.01749 5.92437 R8 2.03584 -0.00003 0.00000 -0.00234 -0.00234 2.03351 R9 2.02808 0.00057 0.00000 0.00373 0.00373 2.03181 R10 2.63119 0.00255 0.00000 -0.00411 -0.00437 2.62682 R11 2.03284 -0.00031 0.00000 -0.00310 -0.00310 2.02974 R12 2.03608 -0.00051 0.00000 -0.00271 -0.00271 2.03337 R13 2.63849 -0.00454 0.00000 -0.02697 -0.02735 2.61114 R14 2.03321 -0.00018 0.00000 -0.00072 -0.00072 2.03249 R15 2.02939 0.00012 0.00000 0.00097 0.00097 2.03037 R16 2.03632 -0.00043 0.00000 -0.00441 -0.00441 2.03191 A1 1.01124 0.00119 0.00000 0.00139 0.00136 1.01260 A2 2.03568 -0.00028 0.00000 0.01532 0.01577 2.05144 A3 2.07674 0.00001 0.00000 -0.00435 -0.00471 2.07203 A4 2.45597 -0.00065 0.00000 -0.01810 -0.01830 2.43768 A5 1.74807 -0.00075 0.00000 -0.01502 -0.01523 1.73283 A6 1.97392 0.00066 0.00000 0.01423 0.01359 1.98751 A7 2.11300 0.00093 0.00000 -0.01293 -0.01405 2.09895 A8 2.05866 -0.00085 0.00000 0.00414 0.00461 2.06327 A9 2.05207 0.00007 0.00000 0.01315 0.01366 2.06573 A10 1.01141 -0.00213 0.00000 -0.00236 -0.00156 1.00984 A11 2.03430 0.00206 0.00000 0.06047 0.06122 2.09552 A12 2.08843 -0.00082 0.00000 -0.00233 -0.00391 2.08452 A13 2.50002 -0.00090 0.00000 -0.02463 -0.02647 2.47355 A14 1.69116 0.00082 0.00000 -0.03854 -0.04033 1.65084 A15 1.98273 -0.00015 0.00000 0.00569 0.00101 1.98375 A16 0.99521 0.00205 0.00000 0.02152 0.02175 1.01695 A17 1.72610 -0.00112 0.00000 0.00684 0.00611 1.73221 A18 2.47578 -0.00087 0.00000 -0.03595 -0.03583 2.43995 A19 2.05226 0.00001 0.00000 0.01803 0.01785 2.07011 A20 2.06723 -0.00070 0.00000 -0.01689 -0.01654 2.05069 A21 1.97447 0.00097 0.00000 0.01210 0.01181 1.98628 A22 2.08739 0.00049 0.00000 0.01092 0.01080 2.09818 A23 2.06718 -0.00052 0.00000 -0.00576 -0.00575 2.06143 A24 2.05854 0.00013 0.00000 0.00468 0.00438 2.06292 A25 0.99654 -0.00125 0.00000 0.01631 0.01677 1.01331 A26 1.70853 -0.00117 0.00000 -0.05439 -0.05577 1.65276 A27 2.47914 0.00078 0.00000 -0.00358 -0.00649 2.47265 A28 2.07658 -0.00141 0.00000 -0.00037 -0.00113 2.07545 A29 2.04114 0.00253 0.00000 0.05313 0.05303 2.09417 A30 1.98969 -0.00014 0.00000 0.00141 -0.00211 1.98758 D1 0.73470 0.00109 0.00000 0.04076 0.04073 0.77543 D2 -2.03452 0.00064 0.00000 0.02474 0.02486 -2.00966 D3 3.09162 0.00053 0.00000 0.01358 0.01329 3.10491 D4 0.32240 0.00008 0.00000 -0.00244 -0.00258 0.31982 D5 -0.72674 0.00136 0.00000 0.05695 0.05696 -0.66978 D6 2.78722 0.00091 0.00000 0.04092 0.04110 2.82832 D7 -3.07857 -0.00116 0.00000 -0.02933 -0.02896 -3.10753 D8 1.11840 -0.00049 0.00000 -0.06167 -0.06096 1.05744 D9 -1.45959 0.00120 0.00000 0.08502 0.08464 -1.37495 D10 1.56396 -0.00244 0.00000 -0.06637 -0.06603 1.49793 D11 -0.52226 -0.00177 0.00000 -0.09872 -0.09803 -0.62029 D12 -3.10024 -0.00008 0.00000 0.04797 0.04757 -3.05267 D13 -1.01991 -0.00084 0.00000 -0.02545 -0.02534 -1.04525 D14 -3.10613 -0.00017 0.00000 -0.05779 -0.05734 3.11972 D15 0.59907 0.00152 0.00000 0.08890 0.08826 0.68734 D16 -0.71569 -0.00048 0.00000 -0.02537 -0.02504 -0.74073 D17 -3.12520 0.00147 0.00000 0.02685 0.02763 -3.09756 D18 0.66039 -0.00024 0.00000 -0.07822 -0.07896 0.58143 D19 2.05488 -0.00023 0.00000 -0.01123 -0.01102 2.04386 D20 -0.35462 0.00173 0.00000 0.04099 0.04165 -0.31297 D21 -2.85223 0.00002 0.00000 -0.06408 -0.06494 -2.91717 D22 3.12025 0.00032 0.00000 0.06366 0.06386 -3.09908 D23 -1.11735 0.00074 0.00000 0.07751 0.07802 -1.03933 D24 1.45625 -0.00145 0.00000 0.04709 0.04761 1.50386 D25 -1.54888 0.00167 0.00000 0.18130 0.18016 -1.36872 D26 0.49672 0.00209 0.00000 0.19516 0.19432 0.69104 D27 3.07032 -0.00010 0.00000 0.16473 0.16391 -3.04896 D28 1.01155 0.00135 0.00000 0.04060 0.04100 1.05254 D29 3.05714 0.00177 0.00000 0.05445 0.05516 3.11230 D30 -0.65245 -0.00042 0.00000 0.02403 0.02475 -0.62770 D31 0.77519 0.00001 0.00000 -0.00562 -0.00631 0.76887 D32 -1.96524 -0.00031 0.00000 -0.03350 -0.03396 -1.99920 D33 -0.66425 0.00026 0.00000 -0.01492 -0.01532 -0.67957 D34 2.87851 -0.00006 0.00000 -0.04280 -0.04297 2.83554 D35 -3.14103 -0.00054 0.00000 -0.03994 -0.04027 3.10188 D36 0.40173 -0.00086 0.00000 -0.06782 -0.06792 0.33381 D37 -0.75761 0.00120 0.00000 0.02407 0.02427 -0.73333 D38 0.64094 -0.00018 0.00000 -0.03910 -0.03983 0.60111 D39 -3.13885 0.00137 0.00000 0.04889 0.04868 -3.09017 D40 1.98478 0.00137 0.00000 0.04943 0.04965 2.03443 D41 -2.89987 -0.00001 0.00000 -0.01374 -0.01445 -2.91432 D42 -0.39646 0.00154 0.00000 0.07425 0.07406 -0.32241 Item Value Threshold Converged? Maximum Force 0.004541 0.000450 NO RMS Force 0.001213 0.000300 NO Maximum Displacement 0.129964 0.001800 NO RMS Displacement 0.036112 0.001200 NO Predicted change in Energy=-1.730302D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.865444 1.008050 0.641471 2 6 0 -1.235400 0.459316 -0.583155 3 6 0 -2.182243 1.089544 -1.372591 4 6 0 -2.517244 0.811207 1.732047 5 6 0 -3.496148 1.401412 0.941063 6 6 0 -3.865476 0.820822 -0.257168 7 1 0 -0.151245 0.463982 1.235190 8 1 0 -0.775150 2.075273 0.722649 9 1 0 -1.044473 -0.585960 -0.750562 10 1 0 -2.495641 0.641848 -2.299581 11 1 0 -2.242757 2.163025 -1.369691 12 1 0 -2.497585 -0.259692 1.812467 13 1 0 -2.236938 1.319980 2.637796 14 1 0 -3.698810 2.448202 1.082352 15 1 0 -3.866787 -0.250656 -0.336648 16 1 0 -4.588654 1.305020 -0.888598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392008 0.000000 3 C 2.407706 1.384524 0.000000 4 C 1.989108 2.669665 3.135039 0.000000 5 C 2.676770 2.884747 2.678918 1.390054 0.000000 6 C 3.137324 2.674744 2.037070 2.403081 1.381754 7 H 1.076380 2.117025 3.364046 2.442413 3.486210 8 H 1.074107 2.127973 2.709539 2.377317 2.811694 9 H 2.123835 1.075677 2.118668 3.206942 3.580776 10 H 3.382519 2.137204 1.076086 4.035241 3.475590 11 H 2.697356 2.129796 1.075190 3.394633 2.736901 12 H 2.375350 2.801622 3.473395 1.074094 2.125027 13 H 2.442051 3.481141 4.017374 1.076013 2.114508 14 H 3.208797 3.577425 3.189463 2.120838 1.075548 15 H 3.398399 2.736607 2.388933 2.688553 2.121143 16 H 4.036285 3.471717 2.464040 3.376739 2.133195 6 7 8 9 10 6 C 0.000000 7 H 4.018704 0.000000 8 H 3.476176 1.802280 0.000000 9 H 3.190695 2.417322 3.053694 0.000000 10 H 2.465752 4.245284 3.761472 2.452114 0.000000 11 H 2.381687 3.747876 2.557236 3.062046 1.800730 12 H 2.705924 2.522353 3.099443 2.964304 4.209717 13 H 3.358885 2.655212 2.524891 4.066393 4.990439 14 H 2.114345 4.067641 2.969217 4.428456 4.018458 15 H 1.074423 4.097149 4.011268 2.872143 2.555330 16 H 1.075238 4.990833 4.210964 4.019462 2.609861 11 12 13 14 15 11 H 0.000000 12 H 4.007571 0.000000 13 H 4.095206 1.801241 0.000000 14 H 2.865996 3.051016 2.414407 0.000000 15 H 3.087152 2.548233 3.737730 3.053786 0.000000 16 H 2.543788 3.757212 4.238661 2.446085 1.801629 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 0.981961 -1.195095 0.238955 2 6 0 1.414427 0.024226 -0.274772 3 6 0 0.965796 1.212260 0.276784 4 6 0 -0.949292 -1.216138 -0.236825 5 6 0 -1.417996 -0.010076 0.271096 6 6 0 -0.994738 1.186198 -0.275737 7 1 0 1.331065 -2.090946 -0.244955 8 1 0 0.861384 -1.293782 1.301701 9 1 0 1.811738 0.042837 -1.274211 10 1 0 1.270078 2.152801 -0.148370 11 1 0 0.761506 1.261332 1.331247 12 1 0 -0.824259 -1.312890 -1.299220 13 1 0 -1.278231 -2.119809 0.245857 14 1 0 -1.811151 -0.000363 1.272164 15 1 0 -0.800659 1.235030 -1.331357 16 1 0 -1.322417 2.117540 0.150133 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6162306 4.0404767 2.4796431 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 232.1250037573 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_QST2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999842 0.000420 0.000638 -0.017738 Ang= 2.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.619275534 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001847987 0.000157626 0.007041862 2 6 -0.005236422 0.001046942 -0.007103031 3 6 0.005117019 0.001214099 -0.002044584 4 6 0.007874031 -0.001774316 0.003418683 5 6 -0.002959653 0.003019784 -0.007747308 6 6 -0.005644667 -0.003056635 0.003085194 7 1 0.000183999 0.001440868 0.001480394 8 1 0.000208625 0.000367294 -0.000063364 9 1 -0.000002370 0.000018736 -0.000295081 10 1 0.000559497 -0.001011316 0.000659504 11 1 0.001629050 -0.001032295 -0.000298907 12 1 -0.000018250 -0.000484685 0.000300934 13 1 0.001473804 -0.001393981 0.001002320 14 1 -0.000558503 0.000216449 0.000334699 15 1 -0.000683058 0.000402184 0.000002713 16 1 -0.000095115 0.000869247 0.000225973 ------------------------------------------------------------------- Cartesian Forces: Max 0.007874031 RMS 0.002838742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009700503 RMS 0.002204183 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 15 16 17 18 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 --- -0.10677 0.00690 0.00894 0.01433 0.02152 Eigenvalues --- 0.02243 0.02320 0.02589 0.02836 0.03098 Eigenvalues --- 0.03442 0.04023 0.05510 0.06890 0.07473 Eigenvalues --- 0.08363 0.09113 0.09235 0.10857 0.11856 Eigenvalues --- 0.12538 0.12834 0.14950 0.15039 0.15277 Eigenvalues --- 0.16341 0.19058 0.30250 0.36032 0.36034 Eigenvalues --- 0.36045 0.36059 0.36065 0.36068 0.36073 Eigenvalues --- 0.36105 0.36369 0.36422 0.43513 0.43595 Eigenvalues --- 0.45180 0.490871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D3 A10 D18 D1 D20 1 0.28515 -0.25807 -0.25071 0.21797 0.21674 A16 A25 D4 D38 D41 1 0.20887 -0.20505 0.19399 -0.18449 -0.18018 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03159 0.11635 0.01269 -0.10677 2 R2 -0.65890 -0.02455 -0.00211 0.00690 3 R3 0.00172 0.00248 -0.00024 0.00894 4 R4 0.00143 0.00137 0.00077 0.01433 5 R5 -0.03368 -0.11728 0.00023 0.02152 6 R6 0.00000 -0.00300 -0.00014 0.02243 7 R7 0.65867 -0.03000 0.00030 0.02320 8 R8 -0.00172 -0.00384 0.00111 0.02589 9 R9 -0.00143 -0.00125 0.00072 0.02836 10 R10 -0.03129 0.10225 -0.00030 0.03098 11 R11 -0.00143 -0.00001 0.00007 0.03442 12 R12 -0.00172 0.00140 -0.00001 0.04023 13 R13 0.03324 -0.12423 0.00107 0.05510 14 R14 0.00000 -0.00327 -0.00275 0.06890 15 R15 0.00143 -0.00179 0.00164 0.07473 16 R16 0.00172 -0.00208 -0.00027 0.08363 17 A1 0.07365 0.15183 -0.00043 0.09113 18 A2 -0.00275 -0.13051 -0.00063 0.09235 19 A3 -0.01667 -0.02248 -0.00277 0.10857 20 A4 -0.01600 0.00015 0.00038 0.11856 21 A5 0.01035 0.05523 -0.00038 0.12538 22 A6 -0.01595 -0.00120 -0.00019 0.12834 23 A7 0.00096 0.01331 0.00097 0.14950 24 A8 0.00814 -0.00102 -0.00269 0.15039 25 A9 -0.00920 0.01601 -0.00359 0.15277 26 A10 -0.07367 -0.25807 0.00429 0.16341 27 A11 0.00293 0.12229 0.00813 0.19058 28 A12 0.01184 0.03308 -0.00109 0.30250 29 A13 0.01789 -0.02259 0.00026 0.36032 30 A14 -0.00658 -0.03448 -0.00010 0.36034 31 A15 0.01518 0.02412 -0.00120 0.36045 32 A16 -0.07341 0.20887 0.00014 0.36059 33 A17 -0.01062 0.03821 -0.00032 0.36065 34 A18 0.01608 -0.03762 0.00004 0.36068 35 A19 0.01691 -0.03019 -0.00037 0.36073 36 A20 0.00271 -0.10674 0.00057 0.36105 37 A21 0.01609 -0.00128 -0.00019 0.36369 38 A22 -0.00104 -0.04461 0.00030 0.36422 39 A23 -0.00870 0.00082 -0.00552 0.43513 40 A24 0.00980 0.04505 0.00688 0.43595 41 A25 0.07361 -0.20505 -0.00045 0.45180 42 A26 0.00728 -0.07755 0.00724 0.49087 43 A27 -0.01785 0.02338 0.000001000.00000 44 A28 -0.01257 0.02480 0.000001000.00000 45 A29 -0.00272 0.13544 0.000001000.00000 46 A30 -0.01545 0.00249 0.000001000.00000 47 D1 0.06113 0.21797 0.000001000.00000 48 D2 0.06330 0.12681 0.000001000.00000 49 D3 0.05249 0.28515 0.000001000.00000 50 D4 0.05466 0.19399 0.000001000.00000 51 D5 -0.01084 0.03259 0.000001000.00000 52 D6 -0.00867 -0.05857 0.000001000.00000 53 D7 -0.00290 0.05968 0.000001000.00000 54 D8 0.03818 -0.08133 0.000001000.00000 55 D9 0.08701 0.03364 0.000001000.00000 56 D10 -0.08876 0.10208 0.000001000.00000 57 D11 -0.04768 -0.03893 0.000001000.00000 58 D12 0.00115 0.07604 0.000001000.00000 59 D13 -0.04009 -0.02392 0.000001000.00000 60 D14 0.00098 -0.16492 0.000001000.00000 61 D15 0.04982 -0.04995 0.000001000.00000 62 D16 0.06182 0.01496 0.000001000.00000 63 D17 0.05533 0.12887 0.000001000.00000 64 D18 -0.01138 -0.25071 0.000001000.00000 65 D19 0.06312 0.10283 0.000001000.00000 66 D20 0.05664 0.21674 0.000001000.00000 67 D21 -0.01007 -0.16284 0.000001000.00000 68 D22 0.00291 0.09667 0.000001000.00000 69 D23 0.04009 0.00724 0.000001000.00000 70 D24 0.08882 0.01722 0.000001000.00000 71 D25 -0.08705 0.00565 0.000001000.00000 72 D26 -0.04988 -0.08377 0.000001000.00000 73 D27 -0.00114 -0.07380 0.000001000.00000 74 D28 -0.03816 -0.04486 0.000001000.00000 75 D29 -0.00099 -0.13428 0.000001000.00000 76 D30 0.04775 -0.12431 0.000001000.00000 77 D31 -0.06113 0.14089 0.000001000.00000 78 D32 -0.06337 0.12729 0.000001000.00000 79 D33 0.01061 -0.06150 0.000001000.00000 80 D34 0.00838 -0.07510 0.000001000.00000 81 D35 -0.05257 0.16160 0.000001000.00000 82 D36 -0.05480 0.14801 0.000001000.00000 83 D37 -0.06131 0.08904 0.000001000.00000 84 D38 0.01134 -0.18449 0.000001000.00000 85 D39 -0.05498 0.14180 0.000001000.00000 86 D40 -0.06296 0.09335 0.000001000.00000 87 D41 0.00970 -0.18018 0.000001000.00000 88 D42 -0.05663 0.14610 0.000001000.00000 RFO step: Lambda0=1.486750245D-03 Lambda=-1.75498642D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02830449 RMS(Int)= 0.00066462 Iteration 2 RMS(Cart)= 0.00064571 RMS(Int)= 0.00035247 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00035247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63051 0.00686 0.00000 -0.00718 -0.00715 2.62337 R2 5.92868 0.00085 0.00000 0.00765 0.00759 5.93628 R3 2.03406 0.00021 0.00000 0.00002 0.00002 2.03408 R4 2.02977 0.00038 0.00000 0.00038 0.00038 2.03014 R5 2.61637 -0.00555 0.00000 0.00199 0.00209 2.61846 R6 2.03274 0.00003 0.00000 0.00048 0.00048 2.03321 R7 5.92437 0.00109 0.00000 0.05235 0.05230 5.97666 R8 2.03351 -0.00031 0.00000 -0.00028 -0.00028 2.03323 R9 2.03181 -0.00112 0.00000 -0.00376 -0.00376 2.02805 R10 2.62682 0.00970 0.00000 0.00085 0.00095 2.62777 R11 2.02974 0.00051 0.00000 0.00080 0.00080 2.03054 R12 2.03337 0.00057 0.00000 -0.00008 -0.00008 2.03329 R13 2.61114 -0.00140 0.00000 0.01503 0.01506 2.62620 R14 2.03249 0.00036 0.00000 0.00114 0.00114 2.03363 R15 2.03037 -0.00040 0.00000 -0.00099 -0.00099 2.02938 R16 2.03191 0.00032 0.00000 0.00077 0.00077 2.03268 A1 1.01260 0.00375 0.00000 0.00504 0.00538 1.01798 A2 2.05144 -0.00177 0.00000 0.03401 0.03375 2.08519 A3 2.07203 0.00013 0.00000 0.01353 0.01288 2.08491 A4 2.43768 -0.00157 0.00000 -0.00340 -0.00442 2.43326 A5 1.73283 0.00034 0.00000 -0.03534 -0.03590 1.69693 A6 1.98751 0.00035 0.00000 -0.00419 -0.00623 1.98128 A7 2.09895 -0.00068 0.00000 -0.00206 -0.00200 2.09695 A8 2.06327 -0.00023 0.00000 0.00130 0.00122 2.06449 A9 2.06573 0.00092 0.00000 -0.00117 -0.00117 2.06456 A10 1.00984 -0.00555 0.00000 0.00202 0.00213 1.01198 A11 2.09552 0.00348 0.00000 -0.01625 -0.01661 2.07892 A12 2.08452 -0.00154 0.00000 -0.00867 -0.00923 2.07529 A13 2.47355 0.00170 0.00000 -0.01940 -0.01949 2.45406 A14 1.65084 0.00076 0.00000 0.03756 0.03766 1.68850 A15 1.98375 -0.00088 0.00000 0.00369 0.00341 1.98716 A16 1.01695 0.00341 0.00000 -0.01177 -0.01144 1.00552 A17 1.73221 0.00056 0.00000 -0.04116 -0.04096 1.69125 A18 2.43995 -0.00161 0.00000 0.01532 0.01500 2.45496 A19 2.07011 0.00019 0.00000 0.00964 0.00865 2.07876 A20 2.05069 -0.00156 0.00000 0.02793 0.02733 2.07802 A21 1.98628 0.00019 0.00000 0.00087 0.00004 1.98632 A22 2.09818 -0.00022 0.00000 0.00921 0.00922 2.10741 A23 2.06143 -0.00048 0.00000 0.00053 0.00032 2.06175 A24 2.06292 0.00095 0.00000 -0.00010 -0.00029 2.06263 A25 1.01331 -0.00605 0.00000 -0.00471 -0.00465 1.00866 A26 1.65276 0.00127 0.00000 0.03451 0.03437 1.68713 A27 2.47265 0.00157 0.00000 -0.00919 -0.00954 2.46311 A28 2.07545 -0.00078 0.00000 -0.00095 -0.00125 2.07421 A29 2.09417 0.00366 0.00000 -0.01972 -0.02000 2.07417 A30 1.98758 -0.00146 0.00000 0.00097 0.00059 1.98817 D1 0.77543 0.00274 0.00000 -0.01153 -0.01162 0.76381 D2 -2.00966 0.00250 0.00000 -0.00531 -0.00540 -2.01506 D3 3.10491 0.00200 0.00000 -0.02738 -0.02754 3.07736 D4 0.31982 0.00177 0.00000 -0.02115 -0.02132 0.29850 D5 -0.66978 0.00001 0.00000 0.04199 0.04245 -0.62733 D6 2.82832 -0.00022 0.00000 0.04821 0.04867 2.87699 D7 -3.10753 0.00111 0.00000 -0.02760 -0.02769 -3.13522 D8 1.05744 0.00120 0.00000 -0.00431 -0.00435 1.05309 D9 -1.37495 -0.00058 0.00000 -0.06214 -0.06214 -1.43709 D10 1.49793 -0.00099 0.00000 -0.09019 -0.08996 1.40797 D11 -0.62029 -0.00090 0.00000 -0.06691 -0.06662 -0.68691 D12 -3.05267 -0.00268 0.00000 -0.12473 -0.12442 3.10610 D13 -1.04525 0.00050 0.00000 0.00967 0.00931 -1.03594 D14 3.11972 0.00058 0.00000 0.03295 0.03265 -3.13082 D15 0.68734 -0.00120 0.00000 -0.02487 -0.02515 0.66219 D16 -0.74073 0.00198 0.00000 -0.01406 -0.01383 -0.75456 D17 -3.09756 0.00208 0.00000 0.00373 0.00374 -3.09383 D18 0.58143 0.00015 0.00000 0.04668 0.04666 0.62808 D19 2.04386 0.00199 0.00000 -0.01980 -0.01956 2.02430 D20 -0.31297 0.00209 0.00000 -0.00201 -0.00200 -0.31497 D21 -2.91717 0.00015 0.00000 0.04094 0.04092 -2.87625 D22 -3.09908 0.00084 0.00000 -0.03757 -0.03769 -3.13678 D23 -1.03933 0.00023 0.00000 0.00082 0.00091 -1.03842 D24 1.50386 -0.00125 0.00000 -0.06222 -0.06219 1.44167 D25 -1.36872 -0.00064 0.00000 -0.05395 -0.05405 -1.42276 D26 0.69104 -0.00125 0.00000 -0.01556 -0.01544 0.67560 D27 -3.04896 -0.00273 0.00000 -0.07860 -0.07854 -3.12750 D28 1.05254 0.00158 0.00000 -0.00043 -0.00066 1.05188 D29 3.11230 0.00097 0.00000 0.03796 0.03795 -3.13294 D30 -0.62770 -0.00052 0.00000 -0.02508 -0.02515 -0.65285 D31 0.76887 0.00318 0.00000 0.00115 0.00116 0.77003 D32 -1.99920 0.00225 0.00000 -0.02729 -0.02736 -2.02655 D33 -0.67957 0.00043 0.00000 0.06998 0.07023 -0.60933 D34 2.83554 -0.00049 0.00000 0.04155 0.04172 2.87727 D35 3.10188 0.00227 0.00000 0.00775 0.00773 3.10961 D36 0.33381 0.00134 0.00000 -0.02069 -0.02078 0.31303 D37 -0.73333 0.00127 0.00000 -0.03500 -0.03495 -0.76828 D38 0.60111 -0.00073 0.00000 0.00997 0.00992 0.61103 D39 -3.09017 0.00168 0.00000 -0.02913 -0.02923 -3.11939 D40 2.03443 0.00189 0.00000 -0.00640 -0.00629 2.02813 D41 -2.91432 -0.00011 0.00000 0.03857 0.03857 -2.87574 D42 -0.32241 0.00230 0.00000 -0.00053 -0.00057 -0.32298 Item Value Threshold Converged? Maximum Force 0.009701 0.000450 NO RMS Force 0.002204 0.000300 NO Maximum Displacement 0.088485 0.001800 NO RMS Displacement 0.028394 0.001200 NO Predicted change in Energy=-1.814963D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.859032 1.025554 0.624326 2 6 0 -1.226581 0.460638 -0.589325 3 6 0 -2.182894 1.075104 -1.381703 4 6 0 -2.528320 0.794056 1.749504 5 6 0 -3.485557 1.404165 0.946317 6 6 0 -3.866494 0.834288 -0.262591 7 1 0 -0.159394 0.509050 1.258634 8 1 0 -0.813208 2.094872 0.717012 9 1 0 -1.031991 -0.586151 -0.744212 10 1 0 -2.487513 0.600125 -2.297805 11 1 0 -2.216812 2.147201 -1.416515 12 1 0 -2.485534 -0.278906 1.788330 13 1 0 -2.231997 1.273994 2.665782 14 1 0 -3.684688 2.450499 1.100041 15 1 0 -3.905398 -0.236012 -0.341347 16 1 0 -4.594582 1.342895 -0.869407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388225 0.000000 3 C 2.404000 1.385629 0.000000 4 C 2.026361 2.697371 3.162715 0.000000 5 C 2.673137 2.889881 2.687916 1.390556 0.000000 6 C 3.141342 2.686170 2.035906 2.416786 1.389723 7 H 1.076391 2.134522 3.374367 2.435978 3.458632 8 H 1.074306 2.132631 2.705656 2.387419 2.769677 9 H 2.121415 1.075929 2.119137 3.219098 3.583188 10 H 3.372208 2.127983 1.075937 4.052157 3.488108 11 H 2.695680 2.123510 1.073198 3.457125 2.782946 12 H 2.387892 2.790185 3.460354 1.074516 2.131141 13 H 2.472711 3.502589 4.052666 1.075971 2.131881 14 H 3.200172 3.585498 3.210320 2.121979 1.076150 15 H 3.435756 2.779006 2.401747 2.707221 2.127094 16 H 4.035625 3.492886 2.479999 3.380733 2.128507 6 7 8 9 10 6 C 0.000000 7 H 4.020260 0.000000 8 H 3.445468 1.798794 0.000000 9 H 3.206870 2.443826 3.061197 0.000000 10 H 2.469517 4.251669 3.758549 2.437098 0.000000 11 H 2.403483 3.751391 2.554365 3.054015 1.800943 12 H 2.711555 2.512445 3.095032 2.936147 4.179617 13 H 3.382349 2.619330 2.546470 4.065491 5.015634 14 H 2.121782 4.027663 2.918660 4.433883 4.049996 15 H 1.073899 4.140966 4.014323 2.922562 2.556804 16 H 1.075648 4.989463 4.169051 4.053264 2.651747 11 12 13 14 15 11 H 0.000000 12 H 4.028553 0.000000 13 H 4.174670 1.801582 0.000000 14 H 2.929113 3.059634 2.438446 0.000000 15 H 3.112397 2.559957 3.758087 3.056740 0.000000 16 H 2.569051 3.760570 4.252542 2.435862 1.801880 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 0.857079 -1.286030 0.255033 2 6 0 1.416123 -0.132001 -0.276809 3 6 0 1.098726 1.105791 0.259004 4 6 0 -1.096686 -1.112339 -0.253663 5 6 0 -1.407399 0.134271 0.278378 6 6 0 -0.860908 1.292908 -0.260357 7 1 0 1.064076 -2.236120 -0.206592 8 1 0 0.688020 -1.351655 1.313922 9 1 0 1.805243 -0.169136 -1.279221 10 1 0 1.506528 1.992446 -0.193964 11 1 0 0.948443 1.189397 1.318334 12 1 0 -0.942023 -1.204680 -1.312973 13 1 0 -1.511626 -1.993732 0.203156 14 1 0 -1.799200 0.175156 1.279837 15 1 0 -0.695179 1.343338 -1.320193 16 1 0 -1.105894 2.239384 0.188180 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5963212 4.0028285 2.4614568 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 231.4992529270 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_QST2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998519 0.000195 -0.001417 0.054380 Ang= 6.24 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.619125921 A.U. after 13 cycles NFock= 13 Conv=0.47D-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 0.001234917 0.000345707 0.005590883 2 6 -0.000724927 -0.001085406 0.002770244 3 6 -0.001977712 0.000556217 -0.002380726 4 6 -0.000219615 -0.000324394 -0.003290371 5 6 -0.000075080 -0.001479971 -0.000397374 6 6 0.000459120 0.000576795 0.002011383 7 1 0.001339236 0.000118007 -0.001797435 8 1 0.000250611 -0.000062159 -0.001369108 9 1 0.000106930 0.000133150 0.000099098 10 1 -0.000159427 0.000079603 -0.000014924 11 1 -0.000438818 0.000699800 0.000113647 12 1 -0.000980663 0.000253437 0.000103102 13 1 0.000555753 0.000318592 -0.000453650 14 1 -0.000061451 -0.000239158 0.000035074 15 1 0.000074235 -0.000133476 -0.000133258 16 1 0.000616890 0.000243253 -0.000886587 ------------------------------------------------------------------- Cartesian Forces: Max 0.005590883 RMS 0.001297588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004451452 RMS 0.000846299 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 16 17 18 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.10137 0.00270 0.00923 0.01679 0.02196 Eigenvalues --- 0.02263 0.02323 0.02559 0.02817 0.03133 Eigenvalues --- 0.03468 0.04109 0.05582 0.06649 0.07550 Eigenvalues --- 0.08512 0.08946 0.09279 0.10765 0.11912 Eigenvalues --- 0.12539 0.12857 0.14968 0.15120 0.15179 Eigenvalues --- 0.16311 0.18887 0.30263 0.36032 0.36034 Eigenvalues --- 0.36046 0.36060 0.36065 0.36069 0.36072 Eigenvalues --- 0.36105 0.36368 0.36423 0.43497 0.43616 Eigenvalues --- 0.45281 0.492381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D3 A10 D18 D1 D20 1 0.28853 -0.25811 -0.24795 0.21963 0.21479 A16 A25 D4 D38 D41 1 0.20775 -0.20429 0.19891 -0.18867 -0.18085 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03217 0.11253 0.00079 -0.10137 2 R2 -0.65742 -0.02515 -0.00069 0.00270 3 R3 0.00172 0.00262 -0.00031 0.00923 4 R4 0.00144 0.00159 -0.00064 0.01679 5 R5 -0.03254 -0.12040 -0.00038 0.02196 6 R6 0.00000 -0.00282 -0.00067 0.02263 7 R7 0.65984 -0.02223 0.00046 0.02323 8 R8 -0.00171 -0.00397 0.00012 0.02559 9 R9 -0.00141 -0.00204 -0.00026 0.02817 10 R10 -0.03259 0.10152 0.00097 0.03133 11 R11 -0.00142 0.00023 0.00086 0.03468 12 R12 -0.00171 0.00142 -0.00131 0.04109 13 R13 0.03287 -0.12081 -0.00119 0.05582 14 R14 0.00000 -0.00300 0.00042 0.06649 15 R15 0.00144 -0.00190 0.00029 0.07550 16 R16 0.00172 -0.00240 0.00104 0.08512 17 A1 0.07434 0.15440 -0.00106 0.08946 18 A2 -0.00097 -0.12545 -0.00033 0.09279 19 A3 -0.01432 -0.01209 0.00025 0.10765 20 A4 -0.01868 -0.00175 0.00021 0.11912 21 A5 0.00833 0.05264 -0.00160 0.12539 22 A6 -0.01583 0.00591 0.00055 0.12857 23 A7 -0.00009 0.01018 -0.00019 0.14968 24 A8 0.00885 0.00176 0.00031 0.15120 25 A9 -0.00862 0.01633 -0.00179 0.15179 26 A10 -0.07360 -0.25811 -0.00036 0.16311 27 A11 0.00227 0.12408 -0.00264 0.18887 28 A12 0.01442 0.04204 0.00148 0.30263 29 A13 0.01739 -0.02221 -0.00022 0.36032 30 A14 -0.00870 -0.04232 0.00011 0.36034 31 A15 0.01569 0.03102 0.00068 0.36046 32 A16 -0.07317 0.20775 0.00025 0.36060 33 A17 -0.00837 0.03438 0.00005 0.36065 34 A18 0.01680 -0.03804 -0.00031 0.36069 35 A19 0.01418 -0.01983 0.00013 0.36072 36 A20 0.00232 -0.10357 -0.00008 0.36105 37 A21 0.01556 0.00105 0.00003 0.36368 38 A22 -0.00014 -0.04339 -0.00024 0.36423 39 A23 -0.00794 0.00061 -0.00051 0.43497 40 A24 0.00823 0.04502 -0.00160 0.43616 41 A25 0.07370 -0.20429 0.00548 0.45281 42 A26 0.00879 -0.08466 -0.00197 0.49238 43 A27 -0.01701 0.02592 0.000001000.00000 44 A28 -0.01395 0.03279 0.000001000.00000 45 A29 -0.00355 0.13892 0.000001000.00000 46 A30 -0.01543 0.00711 0.000001000.00000 47 D1 0.06229 0.21963 0.000001000.00000 48 D2 0.06361 0.13002 0.000001000.00000 49 D3 0.05526 0.28853 0.000001000.00000 50 D4 0.05658 0.19891 0.000001000.00000 51 D5 -0.01050 0.03326 0.000001000.00000 52 D6 -0.00917 -0.05635 0.000001000.00000 53 D7 -0.00107 0.05969 0.000001000.00000 54 D8 0.03840 -0.08247 0.000001000.00000 55 D9 0.08735 0.03936 0.000001000.00000 56 D10 -0.08769 0.09249 0.000001000.00000 57 D11 -0.04821 -0.04967 0.000001000.00000 58 D12 0.00073 0.07216 0.000001000.00000 59 D13 -0.03937 -0.02140 0.000001000.00000 60 D14 0.00010 -0.16356 0.000001000.00000 61 D15 0.04904 -0.04173 0.000001000.00000 62 D16 0.06106 0.01668 0.000001000.00000 63 D17 0.05361 0.12816 0.000001000.00000 64 D18 -0.01163 -0.24795 0.000001000.00000 65 D19 0.06330 0.10332 0.000001000.00000 66 D20 0.05585 0.21479 0.000001000.00000 67 D21 -0.00938 -0.16132 0.000001000.00000 68 D22 0.00005 0.10395 0.000001000.00000 69 D23 0.03950 0.00954 0.000001000.00000 70 D24 0.08803 0.01853 0.000001000.00000 71 D25 -0.08807 0.02334 0.000001000.00000 72 D26 -0.04862 -0.07107 0.000001000.00000 73 D27 -0.00009 -0.06209 0.000001000.00000 74 D28 -0.03949 -0.03216 0.000001000.00000 75 D29 -0.00004 -0.12657 0.000001000.00000 76 D30 0.04850 -0.11758 0.000001000.00000 77 D31 -0.06094 0.14343 0.000001000.00000 78 D32 -0.06303 0.12706 0.000001000.00000 79 D33 0.01171 -0.06198 0.000001000.00000 80 D34 0.00962 -0.07835 0.000001000.00000 81 D35 -0.05334 0.16685 0.000001000.00000 82 D36 -0.05543 0.15048 0.000001000.00000 83 D37 -0.06259 0.09100 0.000001000.00000 84 D38 0.01019 -0.18867 0.000001000.00000 85 D39 -0.05467 0.13843 0.000001000.00000 86 D40 -0.06360 0.09882 0.000001000.00000 87 D41 0.00918 -0.18085 0.000001000.00000 88 D42 -0.05569 0.14625 0.000001000.00000 RFO step: Lambda0=6.204318140D-06 Lambda=-5.38312583D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03070321 RMS(Int)= 0.00041675 Iteration 2 RMS(Cart)= 0.00047883 RMS(Int)= 0.00014445 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00014445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62337 0.00221 0.00000 0.00276 0.00294 2.62631 R2 5.93628 0.00028 0.00000 0.03010 0.02989 5.96617 R3 2.03408 -0.00025 0.00000 -0.00073 -0.00073 2.03336 R4 2.03014 -0.00017 0.00000 -0.00099 -0.00099 2.02915 R5 2.61846 0.00445 0.00000 0.01476 0.01494 2.63340 R6 2.03321 -0.00012 0.00000 -0.00054 -0.00054 2.03267 R7 5.97666 -0.00220 0.00000 -0.04305 -0.04316 5.93351 R8 2.03323 0.00002 0.00000 0.00053 0.00053 2.03375 R9 2.02805 0.00071 0.00000 0.00260 0.00260 2.03065 R10 2.62777 -0.00186 0.00000 -0.00705 -0.00688 2.62089 R11 2.03054 -0.00029 0.00000 -0.00081 -0.00081 2.02973 R12 2.03329 -0.00009 0.00000 -0.00081 -0.00081 2.03248 R13 2.62620 -0.00228 0.00000 -0.00233 -0.00215 2.62405 R14 2.03363 -0.00022 0.00000 -0.00098 -0.00098 2.03265 R15 2.02938 0.00014 0.00000 0.00066 0.00066 2.03004 R16 2.03268 0.00020 0.00000 0.00087 0.00087 2.03355 A1 1.01798 -0.00171 0.00000 -0.01679 -0.01647 1.00150 A2 2.08519 0.00097 0.00000 0.00730 0.00749 2.09268 A3 2.08491 -0.00091 0.00000 -0.01084 -0.01109 2.07382 A4 2.43326 0.00111 0.00000 0.02929 0.02911 2.46236 A5 1.69693 0.00026 0.00000 -0.01726 -0.01742 1.67951 A6 1.98128 -0.00028 0.00000 0.00212 0.00209 1.98337 A7 2.09695 0.00129 0.00000 0.01353 0.01381 2.11077 A8 2.06449 -0.00060 0.00000 -0.00592 -0.00609 2.05840 A9 2.06456 -0.00041 0.00000 -0.00248 -0.00269 2.06187 A10 1.01198 -0.00113 0.00000 -0.01504 -0.01514 0.99683 A11 2.07892 0.00092 0.00000 -0.01088 -0.01131 2.06761 A12 2.07529 -0.00027 0.00000 0.00390 0.00403 2.07932 A13 2.45406 -0.00028 0.00000 -0.01866 -0.01895 2.43510 A14 1.68850 0.00056 0.00000 0.03361 0.03363 1.72213 A15 1.98716 -0.00027 0.00000 0.00069 0.00077 1.98793 A16 1.00552 -0.00060 0.00000 0.00698 0.00714 1.01265 A17 1.69125 0.00027 0.00000 -0.02801 -0.02815 1.66309 A18 2.45496 -0.00023 0.00000 0.00710 0.00672 2.46168 A19 2.07876 -0.00016 0.00000 -0.00429 -0.00439 2.07437 A20 2.07802 0.00020 0.00000 0.01864 0.01840 2.09642 A21 1.98632 0.00013 0.00000 0.00013 -0.00004 1.98628 A22 2.10741 -0.00055 0.00000 -0.00315 -0.00288 2.10452 A23 2.06175 0.00022 0.00000 0.00008 -0.00005 2.06170 A24 2.06263 0.00018 0.00000 0.00114 0.00102 2.06365 A25 1.00866 -0.00020 0.00000 -0.00770 -0.00777 1.00089 A26 1.68713 0.00005 0.00000 0.02467 0.02471 1.71184 A27 2.46311 -0.00034 0.00000 -0.02056 -0.02058 2.44252 A28 2.07421 0.00010 0.00000 0.00389 0.00394 2.07815 A29 2.07417 0.00013 0.00000 -0.00451 -0.00473 2.06944 A30 1.98817 0.00010 0.00000 -0.00012 -0.00002 1.98815 D1 0.76381 0.00037 0.00000 -0.00490 -0.00485 0.75895 D2 -2.01506 -0.00040 0.00000 -0.01997 -0.01998 -2.03504 D3 3.07736 0.00104 0.00000 0.02432 0.02439 3.10176 D4 0.29850 0.00028 0.00000 0.00925 0.00927 0.30777 D5 -0.62733 0.00053 0.00000 0.02219 0.02206 -0.60527 D6 2.87699 -0.00024 0.00000 0.00712 0.00694 2.88393 D7 -3.13522 0.00011 0.00000 -0.04386 -0.04402 3.10394 D8 1.05309 -0.00002 0.00000 -0.03403 -0.03418 1.01891 D9 -1.43709 0.00025 0.00000 -0.05058 -0.05065 -1.48774 D10 1.40797 0.00089 0.00000 -0.02490 -0.02490 1.38307 D11 -0.68691 0.00075 0.00000 -0.01507 -0.01505 -0.70197 D12 3.10610 0.00103 0.00000 -0.03162 -0.03153 3.07457 D13 -1.03594 -0.00077 0.00000 -0.04218 -0.04208 -1.07802 D14 -3.13082 -0.00091 0.00000 -0.03235 -0.03224 3.12013 D15 0.66219 -0.00063 0.00000 -0.04890 -0.04871 0.61348 D16 -0.75456 -0.00109 0.00000 -0.03380 -0.03387 -0.78843 D17 -3.09383 -0.00026 0.00000 -0.01262 -0.01290 -3.10672 D18 0.62808 -0.00090 0.00000 -0.00116 -0.00122 0.62687 D19 2.02430 -0.00037 0.00000 -0.01943 -0.01941 2.00489 D20 -0.31497 0.00046 0.00000 0.00175 0.00157 -0.31340 D21 -2.87625 -0.00018 0.00000 0.01321 0.01325 -2.86300 D22 -3.13678 -0.00052 0.00000 -0.03426 -0.03430 3.11211 D23 -1.03842 -0.00075 0.00000 -0.02245 -0.02256 -1.06098 D24 1.44167 -0.00027 0.00000 -0.06960 -0.06976 1.37191 D25 -1.42276 -0.00017 0.00000 -0.06075 -0.06055 -1.48331 D26 0.67560 -0.00040 0.00000 -0.04894 -0.04881 0.62679 D27 -3.12750 0.00008 0.00000 -0.09608 -0.09601 3.05968 D28 1.05188 -0.00009 0.00000 -0.02034 -0.02025 1.03164 D29 -3.13294 -0.00032 0.00000 -0.00853 -0.00851 -3.14145 D30 -0.65285 0.00016 0.00000 -0.05568 -0.05571 -0.70856 D31 0.77003 -0.00035 0.00000 -0.01943 -0.01941 0.75062 D32 -2.02655 0.00011 0.00000 -0.01344 -0.01349 -2.04004 D33 -0.60933 -0.00043 0.00000 0.01091 0.01092 -0.59842 D34 2.87727 0.00003 0.00000 0.01690 0.01684 2.89410 D35 3.10961 -0.00079 0.00000 -0.01627 -0.01608 3.09353 D36 0.31303 -0.00033 0.00000 -0.01027 -0.01016 0.30286 D37 -0.76828 0.00032 0.00000 -0.00559 -0.00563 -0.77391 D38 0.61103 0.00017 0.00000 0.01991 0.01989 0.63091 D39 -3.11939 0.00080 0.00000 0.01853 0.01841 -3.10098 D40 2.02813 -0.00012 0.00000 -0.01179 -0.01177 2.01637 D41 -2.87574 -0.00027 0.00000 0.01371 0.01375 -2.86199 D42 -0.32298 0.00036 0.00000 0.01232 0.01228 -0.31070 Item Value Threshold Converged? Maximum Force 0.004451 0.000450 NO RMS Force 0.000846 0.000300 NO Maximum Displacement 0.092711 0.001800 NO RMS Displacement 0.030700 0.001200 NO Predicted change in Energy=-2.781822D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.850219 1.048676 0.638076 2 6 0 -1.235139 0.462241 -0.561685 3 6 0 -2.197431 1.058532 -1.374317 4 6 0 -2.531196 0.772630 1.734652 5 6 0 -3.485609 1.400274 0.948080 6 6 0 -3.867698 0.853839 -0.269947 7 1 0 -0.132671 0.555499 1.270288 8 1 0 -0.817176 2.119955 0.703469 9 1 0 -1.036012 -0.586124 -0.696907 10 1 0 -2.489272 0.553639 -2.278835 11 1 0 -2.232812 2.130315 -1.443167 12 1 0 -2.488608 -0.300598 1.740507 13 1 0 -2.208513 1.224933 2.655573 14 1 0 -3.677190 2.444678 1.119822 15 1 0 -3.927527 -0.214345 -0.366995 16 1 0 -4.582921 1.387229 -0.871574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389783 0.000000 3 C 2.421735 1.393535 0.000000 4 C 2.025923 2.655045 3.139877 0.000000 5 C 2.676753 2.867736 2.677632 1.386916 0.000000 6 C 3.157159 2.677466 2.012790 2.410653 1.388586 7 H 1.076007 2.140154 3.392670 2.452693 3.472702 8 H 1.073781 2.126810 2.710888 2.411739 2.774583 9 H 2.118790 1.075642 2.124305 3.161371 3.557005 10 H 3.382296 2.128335 1.076216 4.019676 3.481732 11 H 2.722697 2.134205 1.074575 3.468555 2.796520 12 H 2.391698 2.730054 3.410887 1.074089 2.124833 13 H 2.438509 3.446723 4.033339 1.075545 2.139451 14 H 3.189462 3.566670 3.214314 2.118269 1.075629 15 H 3.474942 2.782916 2.372371 2.709388 2.128781 16 H 4.040635 3.487016 2.459950 3.373385 2.124948 6 7 8 9 10 6 C 0.000000 7 H 4.051143 0.000000 8 H 3.443294 1.799264 0.000000 9 H 3.205345 2.447281 3.054800 0.000000 10 H 2.454753 4.260264 3.760769 2.431773 0.000000 11 H 2.383001 3.775377 2.571415 3.060764 1.802781 12 H 2.697506 2.550383 3.119008 2.851762 4.109116 13 H 3.383677 2.583850 2.558827 3.986704 4.987769 14 H 2.120971 4.019360 2.908346 4.411585 4.066700 15 H 1.074250 4.204080 4.033501 2.933926 2.512669 16 H 1.076106 5.008401 4.147105 4.062659 2.656807 11 12 13 14 15 11 H 0.000000 12 H 4.013795 0.000000 13 H 4.197615 1.800845 0.000000 14 H 2.958710 3.055244 2.450167 0.000000 15 H 3.086687 2.553330 3.763303 3.056746 0.000000 16 H 2.530200 3.749383 4.254987 2.429857 1.802548 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 1.110650 -1.091405 0.275118 2 6 0 1.394627 0.150635 -0.280028 3 6 0 0.831023 1.313886 0.240683 4 6 0 -0.827969 -1.301708 -0.274332 5 6 0 -1.400745 -0.165176 0.276811 6 6 0 -1.111562 1.091919 -0.237250 7 1 0 1.525772 -1.982279 -0.162841 8 1 0 0.961823 -1.162345 1.336167 9 1 0 1.776441 0.177938 -1.285253 10 1 0 1.052365 2.250893 -0.240219 11 1 0 0.682467 1.393621 1.301948 12 1 0 -0.644404 -1.328663 -1.332276 13 1 0 -1.022254 -2.267488 0.157315 14 1 0 -1.791858 -0.228431 1.276815 15 1 0 -0.972472 1.203252 -1.296623 16 1 0 -1.544022 1.954599 0.238951 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5779114 4.0518008 2.4755995 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 231.8356944734 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_QST2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994454 -0.000803 -0.000471 -0.105164 Ang= -12.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.619044833 A.U. after 13 cycles NFock= 13 Conv=0.80D-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 -0.001718379 -0.001232840 -0.004246548 2 6 0.002809179 0.001891889 -0.000093681 3 6 0.000450831 -0.000433150 0.002653420 4 6 0.000627512 0.000144685 0.000451744 5 6 0.000742126 0.001439497 0.004059723 6 6 0.000908803 -0.001569572 -0.002742797 7 1 0.000049318 -0.001042606 -0.001348945 8 1 -0.000959394 0.000389031 0.000543170 9 1 -0.000191991 -0.000221607 -0.000318535 10 1 -0.000287874 0.000494359 0.000003430 11 1 0.000992366 -0.000208637 -0.000084909 12 1 -0.000202948 0.000017100 0.000495972 13 1 -0.002186257 0.000698506 0.000484524 14 1 -0.000122717 0.000179069 -0.000099162 15 1 -0.001076695 -0.000021476 0.000835890 16 1 0.000166121 -0.000524247 -0.000593295 ------------------------------------------------------------------- Cartesian Forces: Max 0.004246548 RMS 0.001339607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005296254 RMS 0.001105257 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 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 --- -0.10741 0.00661 0.00952 0.01640 0.02183 Eigenvalues --- 0.02251 0.02316 0.02548 0.02828 0.03166 Eigenvalues --- 0.03547 0.04182 0.05555 0.06597 0.07633 Eigenvalues --- 0.08502 0.09064 0.09356 0.10821 0.11952 Eigenvalues --- 0.12591 0.12908 0.15050 0.15116 0.15439 Eigenvalues --- 0.16329 0.18836 0.30429 0.36032 0.36035 Eigenvalues --- 0.36049 0.36060 0.36065 0.36069 0.36073 Eigenvalues --- 0.36105 0.36369 0.36426 0.43604 0.43686 Eigenvalues --- 0.45915 0.491951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D3 A10 D18 D1 A25 1 0.26440 -0.24759 -0.23687 0.21309 -0.20002 D20 A16 D41 D38 D4 1 0.19719 0.19622 -0.19301 -0.18936 0.18626 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03355 0.12099 -0.00370 -0.10741 2 R2 -0.65989 -0.04855 0.00131 0.00661 3 R3 0.00171 0.00396 0.00051 0.00952 4 R4 0.00142 0.00140 0.00079 0.01640 5 R5 -0.03223 -0.11489 -0.00010 0.02183 6 R6 0.00000 -0.00304 0.00009 0.02251 7 R7 0.65790 -0.02107 -0.00035 0.02316 8 R8 -0.00172 -0.00324 -0.00024 0.02548 9 R9 -0.00144 -0.00209 0.00030 0.02828 10 R10 -0.03300 0.10517 -0.00030 0.03166 11 R11 -0.00144 0.00095 -0.00108 0.03547 12 R12 -0.00172 0.00213 0.00089 0.04182 13 R13 0.03174 -0.12362 -0.00051 0.05555 14 R14 0.00000 -0.00302 -0.00033 0.06597 15 R15 0.00142 -0.00201 0.00044 0.07633 16 R16 0.00171 -0.00212 -0.00057 0.08502 17 A1 0.07314 0.15211 -0.00036 0.09064 18 A2 -0.00228 -0.13411 -0.00070 0.09356 19 A3 -0.01356 -0.00465 0.00119 0.10821 20 A4 -0.01749 -0.01723 -0.00051 0.11952 21 A5 0.00824 0.07754 -0.00014 0.12591 22 A6 -0.01549 0.00033 -0.00075 0.12908 23 A7 -0.00095 0.01093 -0.00047 0.15050 24 A8 0.00855 -0.00151 -0.00062 0.15116 25 A9 -0.00766 0.01402 0.00322 0.15439 26 A10 -0.07348 -0.24759 -0.00038 0.16329 27 A11 0.00214 0.12572 0.00001 0.18836 28 A12 0.01493 0.04133 -0.00328 0.30429 29 A13 0.01671 0.00337 -0.00008 0.36032 30 A14 -0.00944 -0.06235 -0.00028 0.36035 31 A15 0.01555 0.02690 -0.00032 0.36049 32 A16 -0.07317 0.19622 0.00026 0.36060 33 A17 -0.00813 0.05857 0.00002 0.36065 34 A18 0.01845 -0.04228 -0.00007 0.36069 35 A19 0.01274 -0.01617 -0.00020 0.36073 36 A20 0.00192 -0.11536 -0.00020 0.36105 37 A21 0.01576 0.00321 0.00007 0.36369 38 A22 0.00112 -0.04355 0.00037 0.36426 39 A23 -0.00889 0.00018 0.00031 0.43604 40 A24 0.00759 0.04209 0.00274 0.43686 41 A25 0.07252 -0.20002 -0.00736 0.45915 42 A26 0.00943 -0.09874 -0.00105 0.49195 43 A27 -0.01652 0.04752 0.000001000.00000 44 A28 -0.01492 0.02886 0.000001000.00000 45 A29 -0.00177 0.13610 0.000001000.00000 46 A30 -0.01578 0.00634 0.000001000.00000 47 D1 0.06134 0.21309 0.000001000.00000 48 D2 0.06301 0.13495 0.000001000.00000 49 D3 0.05423 0.26440 0.000001000.00000 50 D4 0.05590 0.18626 0.000001000.00000 51 D5 -0.01136 -0.00312 0.000001000.00000 52 D6 -0.00969 -0.08126 0.000001000.00000 53 D7 0.00135 0.10042 0.000001000.00000 54 D8 0.03993 -0.03888 0.000001000.00000 55 D9 0.08800 0.07471 0.000001000.00000 56 D10 -0.08747 0.13888 0.000001000.00000 57 D11 -0.04888 -0.00042 0.000001000.00000 58 D12 -0.00081 0.11318 0.000001000.00000 59 D13 -0.03888 0.00437 0.000001000.00000 60 D14 -0.00030 -0.13493 0.000001000.00000 61 D15 0.04777 -0.02133 0.000001000.00000 62 D16 0.06254 0.04364 0.000001000.00000 63 D17 0.05360 0.12190 0.000001000.00000 64 D18 -0.01032 -0.23687 0.000001000.00000 65 D19 0.06400 0.11893 0.000001000.00000 66 D20 0.05506 0.19719 0.000001000.00000 67 D21 -0.00886 -0.16158 0.000001000.00000 68 D22 -0.00171 0.11652 0.000001000.00000 69 D23 0.03860 0.00546 0.000001000.00000 70 D24 0.08691 0.06325 0.000001000.00000 71 D25 -0.08792 0.04563 0.000001000.00000 72 D26 -0.04761 -0.06543 0.000001000.00000 73 D27 0.00071 -0.00764 0.000001000.00000 74 D28 -0.03960 -0.02039 0.000001000.00000 75 D29 0.00070 -0.13145 0.000001000.00000 76 D30 0.04902 -0.07366 0.000001000.00000 77 D31 -0.06241 0.14834 0.000001000.00000 78 D32 -0.06332 0.14374 0.000001000.00000 79 D33 0.01012 -0.08293 0.000001000.00000 80 D34 0.00921 -0.08752 0.000001000.00000 81 D35 -0.05568 0.17270 0.000001000.00000 82 D36 -0.05659 0.16811 0.000001000.00000 83 D37 -0.06130 0.10099 0.000001000.00000 84 D38 0.01132 -0.18936 0.000001000.00000 85 D39 -0.05263 0.12294 0.000001000.00000 86 D40 -0.06362 0.09734 0.000001000.00000 87 D41 0.00899 -0.19301 0.000001000.00000 88 D42 -0.05495 0.11929 0.000001000.00000 RFO step: Lambda0=1.273781106D-04 Lambda=-6.46680090D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02684525 RMS(Int)= 0.00033584 Iteration 2 RMS(Cart)= 0.00036890 RMS(Int)= 0.00011883 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00011883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62631 -0.00530 0.00000 0.00115 0.00131 2.62762 R2 5.96617 0.00020 0.00000 -0.01504 -0.01521 5.95096 R3 2.03336 -0.00028 0.00000 0.00042 0.00042 2.03377 R4 2.02915 0.00039 0.00000 0.00072 0.00072 2.02987 R5 2.63340 -0.00303 0.00000 -0.00470 -0.00454 2.62886 R6 2.03267 0.00022 0.00000 0.00026 0.00026 2.03293 R7 5.93351 0.00217 0.00000 0.00673 0.00661 5.94012 R8 2.03375 -0.00016 0.00000 -0.00009 -0.00009 2.03366 R9 2.03065 -0.00024 0.00000 -0.00049 -0.00049 2.03017 R10 2.62089 -0.00142 0.00000 0.00435 0.00451 2.62540 R11 2.02973 -0.00002 0.00000 0.00048 0.00048 2.03022 R12 2.03248 0.00005 0.00000 0.00089 0.00089 2.03337 R13 2.62405 0.00362 0.00000 0.00092 0.00109 2.62513 R14 2.03265 0.00018 0.00000 0.00042 0.00042 2.03307 R15 2.03004 0.00001 0.00000 -0.00009 -0.00009 2.02994 R16 2.03355 -0.00004 0.00000 -0.00015 -0.00015 2.03340 A1 1.00150 0.00100 0.00000 0.00261 0.00269 1.00420 A2 2.09268 -0.00069 0.00000 -0.01200 -0.01217 2.08051 A3 2.07382 -0.00012 0.00000 0.00376 0.00364 2.07746 A4 2.46236 0.00010 0.00000 -0.01486 -0.01495 2.44741 A5 1.67951 -0.00094 0.00000 0.02171 0.02174 1.70125 A6 1.98337 0.00069 0.00000 0.00020 0.00027 1.98364 A7 2.11077 -0.00170 0.00000 -0.00568 -0.00542 2.10534 A8 2.05840 0.00115 0.00000 0.00215 0.00202 2.06042 A9 2.06187 0.00038 0.00000 0.00064 0.00051 2.06238 A10 0.99683 0.00334 0.00000 0.01440 0.01431 1.01114 A11 2.06761 -0.00199 0.00000 0.00801 0.00758 2.07519 A12 2.07932 0.00013 0.00000 -0.00674 -0.00664 2.07268 A13 2.43510 -0.00020 0.00000 0.02342 0.02328 2.45839 A14 1.72213 -0.00093 0.00000 -0.02658 -0.02654 1.69560 A15 1.98793 0.00072 0.00000 -0.00361 -0.00343 1.98450 A16 1.01265 0.00000 0.00000 -0.00811 -0.00806 1.00460 A17 1.66309 0.00019 0.00000 0.03022 0.03013 1.69322 A18 2.46168 0.00050 0.00000 -0.00840 -0.00872 2.45296 A19 2.07437 -0.00017 0.00000 0.00111 0.00104 2.07541 A20 2.09642 -0.00013 0.00000 -0.01509 -0.01533 2.08109 A21 1.98628 -0.00019 0.00000 0.00002 -0.00017 1.98611 A22 2.10452 -0.00021 0.00000 -0.00146 -0.00120 2.10333 A23 2.06170 0.00039 0.00000 0.00087 0.00073 2.06243 A24 2.06365 -0.00007 0.00000 -0.00110 -0.00121 2.06244 A25 1.00089 0.00238 0.00000 0.00834 0.00832 1.00921 A26 1.71184 0.00024 0.00000 -0.01765 -0.01765 1.69419 A27 2.44252 -0.00084 0.00000 0.01657 0.01654 2.45906 A28 2.07815 0.00033 0.00000 -0.00719 -0.00715 2.07100 A29 2.06944 -0.00154 0.00000 0.00529 0.00509 2.07453 A30 1.98815 0.00029 0.00000 -0.00118 -0.00109 1.98706 D1 0.75895 -0.00076 0.00000 -0.00124 -0.00117 0.75778 D2 -2.03504 -0.00029 0.00000 0.00787 0.00787 -2.02717 D3 3.10176 -0.00023 0.00000 -0.01462 -0.01449 3.08727 D4 0.30777 0.00023 0.00000 -0.00550 -0.00545 0.30232 D5 -0.60527 -0.00025 0.00000 -0.03006 -0.03007 -0.63533 D6 2.88393 0.00021 0.00000 -0.02094 -0.02103 2.86290 D7 3.10394 0.00015 0.00000 0.03982 0.03977 -3.13947 D8 1.01891 0.00038 0.00000 0.03856 0.03854 1.05745 D9 -1.48774 0.00073 0.00000 0.04950 0.04955 -1.43819 D10 1.38307 0.00020 0.00000 0.04985 0.04974 1.43281 D11 -0.70197 0.00043 0.00000 0.04858 0.04851 -0.65345 D12 3.07457 0.00077 0.00000 0.05952 0.05953 3.13409 D13 -1.07802 0.00039 0.00000 0.02901 0.02903 -1.04900 D14 3.12013 0.00062 0.00000 0.02775 0.02780 -3.13526 D15 0.61348 0.00097 0.00000 0.03869 0.03881 0.65229 D16 -0.78843 0.00032 0.00000 0.02689 0.02686 -0.76157 D17 -3.10672 -0.00067 0.00000 -0.00016 -0.00038 -3.10710 D18 0.62687 0.00117 0.00000 0.00522 0.00521 0.63208 D19 2.00489 0.00000 0.00000 0.01805 0.01810 2.02299 D20 -0.31340 -0.00099 0.00000 -0.00901 -0.00914 -0.32254 D21 -2.86300 0.00085 0.00000 -0.00363 -0.00355 -2.86655 D22 3.11211 0.00029 0.00000 0.02635 0.02625 3.13836 D23 -1.06098 -0.00004 0.00000 0.00952 0.00937 -1.05161 D24 1.37191 0.00070 0.00000 0.05694 0.05676 1.42867 D25 -1.48331 0.00083 0.00000 0.04322 0.04340 -1.43991 D26 0.62679 0.00050 0.00000 0.02640 0.02652 0.65331 D27 3.05968 0.00125 0.00000 0.07381 0.07392 3.13360 D28 1.03164 0.00014 0.00000 0.01973 0.01977 1.05140 D29 -3.14145 -0.00019 0.00000 0.00291 0.00289 -3.13856 D30 -0.70856 0.00056 0.00000 0.05033 0.05028 -0.65828 D31 0.75062 0.00014 0.00000 0.01055 0.01056 0.76118 D32 -2.04004 -0.00019 0.00000 0.01611 0.01606 -2.02398 D33 -0.59842 -0.00025 0.00000 -0.02440 -0.02436 -0.62278 D34 2.89410 -0.00057 0.00000 -0.01885 -0.01885 2.87525 D35 3.09353 0.00077 0.00000 0.00350 0.00364 3.09717 D36 0.30286 0.00045 0.00000 0.00906 0.00914 0.31201 D37 -0.77391 -0.00112 0.00000 0.01097 0.01099 -0.76293 D38 0.63091 0.00055 0.00000 -0.00217 -0.00216 0.62875 D39 -3.10098 -0.00102 0.00000 -0.00811 -0.00820 -3.10918 D40 2.01637 -0.00071 0.00000 0.00580 0.00586 2.02223 D41 -2.86199 0.00097 0.00000 -0.00734 -0.00729 -2.86928 D42 -0.31070 -0.00061 0.00000 -0.01328 -0.01332 -0.32402 Item Value Threshold Converged? Maximum Force 0.005296 0.000450 NO RMS Force 0.001105 0.000300 NO Maximum Displacement 0.084110 0.001800 NO RMS Displacement 0.026831 0.001200 NO Predicted change in Energy=-2.720235D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.851714 1.028021 0.634913 2 6 0 -1.232141 0.463749 -0.577645 3 6 0 -2.198352 1.073774 -1.371088 4 6 0 -2.530395 0.791243 1.741907 5 6 0 -3.488503 1.402265 0.942630 6 6 0 -3.862079 0.835009 -0.269157 7 1 0 -0.139242 0.511077 1.254120 8 1 0 -0.799201 2.097644 0.718412 9 1 0 -1.033046 -0.581865 -0.733694 10 1 0 -2.494945 0.596353 -2.288822 11 1 0 -2.231217 2.146800 -1.412241 12 1 0 -2.494040 -0.281780 1.780878 13 1 0 -2.226436 1.269442 2.656643 14 1 0 -3.684926 2.448940 1.095441 15 1 0 -3.909246 -0.235537 -0.344074 16 1 0 -4.584513 1.346237 -0.881182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390477 0.000000 3 C 2.416520 1.391131 0.000000 4 C 2.024715 2.678252 3.143376 0.000000 5 C 2.680934 2.878058 2.669398 1.389304 0.000000 6 C 3.149111 2.673868 2.009788 2.412401 1.389161 7 H 1.076227 2.133549 3.383530 2.456429 3.479769 8 H 1.074161 2.129979 2.715132 2.398178 2.786785 9 H 2.120778 1.075778 2.122581 3.202511 3.574368 10 H 3.381535 2.130818 1.076166 4.035594 3.475476 11 H 2.710265 2.127760 1.074318 3.446113 2.771375 12 H 2.392916 2.776838 3.443812 1.074345 2.127822 13 H 2.456733 3.478272 4.032578 1.076014 2.132673 14 H 3.202841 3.571604 3.191355 2.121043 1.075854 15 H 3.450145 2.776769 2.386673 2.703114 2.124859 16 H 4.041484 3.479844 2.451124 3.377575 2.128536 6 7 8 9 10 6 C 0.000000 7 H 4.035446 0.000000 8 H 3.456988 1.799923 0.000000 9 H 3.197930 2.438198 3.056642 0.000000 10 H 2.450522 4.255473 3.764688 2.437985 0.000000 11 H 2.384775 3.763168 2.567639 3.056412 1.800509 12 H 2.705807 2.539915 3.108532 2.923632 4.163361 13 H 3.379995 2.626512 2.545517 4.043006 4.998277 14 H 2.120916 4.043807 2.931377 4.423119 4.037496 15 H 1.074200 4.162281 4.030507 2.923059 2.544471 16 H 1.076029 5.001743 4.177547 4.043791 2.628702 11 12 13 14 15 11 H 0.000000 12 H 4.020334 0.000000 13 H 4.162403 1.801351 0.000000 14 H 2.914281 3.056937 2.440443 0.000000 15 H 3.103594 2.553501 3.755145 3.054331 0.000000 16 H 2.541836 3.755939 4.252367 2.435620 1.801799 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 1.019361 -1.176407 0.256172 2 6 0 1.412049 0.046829 -0.275726 3 6 0 0.929859 1.238455 0.256030 4 6 0 -0.938398 -1.236941 -0.256647 5 6 0 -1.410862 -0.044608 0.277471 6 6 0 -1.012401 1.174324 -0.256571 7 1 0 1.366390 -2.085042 -0.204499 8 1 0 0.871314 -1.260211 1.316776 9 1 0 1.806291 0.060175 -1.276573 10 1 0 1.226775 2.168134 -0.197481 11 1 0 0.774745 1.305611 1.316968 12 1 0 -0.779207 -1.304079 -1.317009 13 1 0 -1.227660 -2.167938 0.198742 14 1 0 -1.801310 -0.056593 1.279902 15 1 0 -0.864218 1.248006 -1.317947 16 1 0 -1.370770 2.082019 0.196750 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5852499 4.0406529 2.4718789 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 231.7604240739 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_QST2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999171 0.000240 0.000468 0.040713 Ang= 4.67 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.619314619 A.U. after 12 cycles NFock= 12 Conv=0.57D-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 0.000104404 -0.000672753 -0.002733809 2 6 0.001202287 0.000321694 0.002455249 3 6 -0.000566691 0.000515438 0.000397281 4 6 -0.001746150 0.000412139 -0.000233928 5 6 0.001780968 0.000500851 0.002951314 6 6 0.000502422 -0.000908955 -0.001629569 7 1 0.000088854 -0.000229940 -0.000640255 8 1 -0.000751431 0.000087451 0.000030555 9 1 -0.000207003 -0.000127772 -0.000040513 10 1 0.000063414 -0.000039674 0.000074068 11 1 0.000169240 0.000099760 -0.000130562 12 1 0.000020704 0.000123831 -0.000111093 13 1 -0.000370327 0.000180360 -0.000075879 14 1 -0.000041254 0.000010888 0.000091552 15 1 -0.000298707 -0.000140307 -0.000204587 16 1 0.000049268 -0.000133012 -0.000199823 ------------------------------------------------------------------- Cartesian Forces: Max 0.002951314 RMS 0.000877921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003141282 RMS 0.000576709 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 16 17 18 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.11045 0.00804 0.00905 0.01714 0.02025 Eigenvalues --- 0.02231 0.02317 0.02566 0.02832 0.03105 Eigenvalues --- 0.03720 0.04128 0.05404 0.06522 0.07499 Eigenvalues --- 0.08589 0.08945 0.09271 0.10826 0.11929 Eigenvalues --- 0.12478 0.12910 0.15007 0.15078 0.15762 Eigenvalues --- 0.16328 0.18618 0.30506 0.36032 0.36035 Eigenvalues --- 0.36046 0.36059 0.36065 0.36067 0.36072 Eigenvalues --- 0.36105 0.36368 0.36428 0.43569 0.43783 Eigenvalues --- 0.46548 0.491641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A10 D18 D3 D1 D38 1 0.25481 0.24604 -0.24586 -0.22130 0.21923 D20 A25 A16 D41 D35 1 -0.21840 0.20464 -0.19606 0.19537 -0.19042 QST in optimization variable space. Eigenvectors 1 and 12 swapped, overlap= 0.8493 Tangent TS vect // Eig F Eigenval 1 R1 0.03255 -0.01105 0.00008 0.04128 2 R2 -0.65930 0.54414 0.00007 0.00804 3 R3 0.00172 -0.00261 0.00020 0.00905 4 R4 0.00142 0.00118 0.00006 0.01714 5 R5 -0.03233 -0.02503 0.00031 0.02025 6 R6 0.00000 0.00186 0.00006 0.02231 7 R7 0.65863 -0.50553 0.00000 0.02317 8 R8 -0.00172 -0.00157 0.00027 0.02566 9 R9 -0.00143 0.00397 0.00008 0.02832 10 R10 -0.03277 0.01349 0.00015 0.03105 11 R11 -0.00143 0.00151 -0.00037 0.03720 12 R12 -0.00172 0.00257 0.00263 -0.11045 13 R13 0.03244 0.04820 0.00035 0.05404 14 R14 0.00000 0.00119 0.00026 0.06522 15 R15 0.00142 0.00449 0.00007 0.07499 16 R16 0.00172 -0.00044 0.00004 0.08589 17 A1 0.07323 -0.06344 -0.00023 0.08945 18 A2 -0.00169 -0.11009 -0.00016 0.09271 19 A3 -0.01477 0.04017 0.00086 0.10826 20 A4 -0.01707 0.04528 -0.00009 0.11929 21 A5 0.00869 -0.05185 -0.00019 0.12478 22 A6 -0.01567 0.08790 -0.00016 0.12910 23 A7 -0.00029 -0.03310 0.00017 0.15007 24 A8 0.00872 0.02191 0.00033 0.15078 25 A9 -0.00848 0.02968 -0.00108 0.15762 26 A10 -0.07319 0.06903 -0.00030 0.16328 27 A11 0.00284 0.06928 -0.00111 0.18618 28 A12 0.01466 -0.02660 -0.00063 0.30506 29 A13 0.01684 -0.02316 -0.00013 0.36032 30 A14 -0.00906 0.03559 0.00017 0.36035 31 A15 0.01573 -0.07093 0.00014 0.36046 32 A16 -0.07334 0.04275 -0.00012 0.36059 33 A17 -0.00876 0.05149 0.00000 0.36065 34 A18 0.01726 -0.04345 -0.00009 0.36067 35 A19 0.01415 -0.04143 -0.00001 0.36072 36 A20 0.00230 0.06205 -0.00014 0.36105 37 A21 0.01560 -0.04695 0.00005 0.36368 38 A22 0.00027 0.01647 0.00010 0.36428 39 A23 -0.00868 -0.01662 0.00150 0.43569 40 A24 0.00837 0.00280 0.00263 0.43783 41 A25 0.07315 -0.08223 -0.00289 0.46548 42 A26 0.00920 -0.00778 -0.00050 0.49164 43 A27 -0.01676 -0.00524 0.000001000.00000 44 A28 -0.01453 0.09372 0.000001000.00000 45 A29 -0.00296 -0.01926 0.000001000.00000 46 A30 -0.01572 0.00668 0.000001000.00000 47 D1 0.06128 -0.04230 0.000001000.00000 48 D2 0.06310 -0.10634 0.000001000.00000 49 D3 0.05368 0.03946 0.000001000.00000 50 D4 0.05550 -0.02458 0.000001000.00000 51 D5 -0.01127 0.10148 0.000001000.00000 52 D6 -0.00944 0.03745 0.000001000.00000 53 D7 0.00007 -0.04866 0.000001000.00000 54 D8 0.03917 -0.18386 0.000001000.00000 55 D9 0.08783 -0.17328 0.000001000.00000 56 D10 -0.08752 0.22382 0.000001000.00000 57 D11 -0.04842 0.08862 0.000001000.00000 58 D12 0.00024 0.09920 0.000001000.00000 59 D13 -0.03902 0.04732 0.000001000.00000 60 D14 0.00008 -0.08788 0.000001000.00000 61 D15 0.04874 -0.07730 0.000001000.00000 62 D16 0.06143 -0.07966 0.000001000.00000 63 D17 0.05399 -0.03977 0.000001000.00000 64 D18 -0.01066 0.03440 0.000001000.00000 65 D19 0.06303 -0.01712 0.000001000.00000 66 D20 0.05559 0.02277 0.000001000.00000 67 D21 -0.00906 0.09694 0.000001000.00000 68 D22 -0.00023 -0.01863 0.000001000.00000 69 D23 0.03907 -0.11228 0.000001000.00000 70 D24 0.08760 -0.18973 0.000001000.00000 71 D25 -0.08793 0.18630 0.000001000.00000 72 D26 -0.04864 0.09265 0.000001000.00000 73 D27 -0.00010 0.01520 0.000001000.00000 74 D28 -0.03915 0.05094 0.000001000.00000 75 D29 0.00014 -0.04271 0.000001000.00000 76 D30 0.04868 -0.12016 0.000001000.00000 77 D31 -0.06193 0.06788 0.000001000.00000 78 D32 -0.06345 0.05915 0.000001000.00000 79 D33 0.01071 -0.06281 0.000001000.00000 80 D34 0.00919 -0.07154 0.000001000.00000 81 D35 -0.05422 0.00164 0.000001000.00000 82 D36 -0.05574 -0.00708 0.000001000.00000 83 D37 -0.06126 -0.00826 0.000001000.00000 84 D38 0.01093 -0.14307 0.000001000.00000 85 D39 -0.05363 0.00417 0.000001000.00000 86 D40 -0.06314 -0.00341 0.000001000.00000 87 D41 0.00905 -0.13821 0.000001000.00000 88 D42 -0.05551 0.00902 0.000001000.00000 RFO step: Lambda0=4.127630236D-02 Lambda=-2.33874728D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.001 Iteration 1 RMS(Cart)= 0.04381470 RMS(Int)= 0.00093407 Iteration 2 RMS(Cart)= 0.00089319 RMS(Int)= 0.00041539 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00041539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62762 -0.00314 0.00000 0.00407 0.00425 2.63187 R2 5.95096 -0.00016 0.00000 -0.20418 -0.20434 5.74662 R3 2.03377 -0.00020 0.00000 0.00098 0.00098 2.03475 R4 2.02987 0.00005 0.00000 -0.00045 -0.00045 2.02942 R5 2.62886 0.00025 0.00000 0.00946 0.00951 2.63837 R6 2.03293 0.00009 0.00000 -0.00070 -0.00070 2.03223 R7 5.94012 0.00034 0.00000 0.18970 0.18965 6.12977 R8 2.03366 -0.00006 0.00000 0.00059 0.00059 2.03425 R9 2.03017 0.00010 0.00000 -0.00149 -0.00149 2.02868 R10 2.62540 -0.00205 0.00000 -0.00512 -0.00507 2.62033 R11 2.03022 -0.00013 0.00000 -0.00057 -0.00057 2.02965 R12 2.03337 -0.00009 0.00000 -0.00097 -0.00097 2.03241 R13 2.62513 0.00245 0.00000 -0.01801 -0.01783 2.60730 R14 2.03307 0.00003 0.00000 -0.00045 -0.00045 2.03262 R15 2.02994 0.00017 0.00000 -0.00168 -0.00168 2.02826 R16 2.03340 0.00002 0.00000 0.00017 0.00017 2.03357 A1 1.00420 -0.00031 0.00000 0.02371 0.02444 1.02864 A2 2.08051 0.00008 0.00000 0.04137 0.04240 2.12291 A3 2.07746 -0.00014 0.00000 -0.01508 -0.01581 2.06165 A4 2.44741 0.00026 0.00000 -0.01697 -0.01849 2.42892 A5 1.70125 -0.00039 0.00000 0.01943 0.01943 1.72068 A6 1.98364 0.00024 0.00000 -0.03298 -0.03328 1.95036 A7 2.10534 -0.00035 0.00000 0.01242 0.01272 2.11807 A8 2.06042 0.00035 0.00000 -0.00822 -0.00838 2.05204 A9 2.06238 0.00001 0.00000 -0.01115 -0.01146 2.05092 A10 1.01114 0.00129 0.00000 -0.02577 -0.02558 0.98556 A11 2.07519 -0.00091 0.00000 -0.02608 -0.02563 2.04956 A12 2.07268 0.00022 0.00000 0.00996 0.00946 2.08214 A13 2.45839 -0.00040 0.00000 0.00870 0.00748 2.46586 A14 1.69560 -0.00008 0.00000 -0.01333 -0.01296 1.68264 A15 1.98450 0.00028 0.00000 0.02660 0.02647 2.01097 A16 1.00460 -0.00041 0.00000 -0.01615 -0.01559 0.98901 A17 1.69322 -0.00009 0.00000 -0.01934 -0.01901 1.67421 A18 2.45296 0.00025 0.00000 0.01633 0.01560 2.46855 A19 2.07541 -0.00014 0.00000 0.01555 0.01501 2.09042 A20 2.08109 0.00023 0.00000 -0.02323 -0.02272 2.05836 A21 1.98611 -0.00001 0.00000 0.01762 0.01753 2.00363 A22 2.10333 -0.00008 0.00000 -0.00616 -0.00616 2.09717 A23 2.06243 0.00010 0.00000 0.00624 0.00622 2.06866 A24 2.06244 0.00002 0.00000 -0.00108 -0.00105 2.06139 A25 1.00921 0.00113 0.00000 0.03097 0.03140 1.04061 A26 1.69419 0.00016 0.00000 0.00297 0.00385 1.69804 A27 2.45906 -0.00049 0.00000 0.00194 0.00142 2.46048 A28 2.07100 0.00035 0.00000 -0.03519 -0.03606 2.03494 A29 2.07453 -0.00075 0.00000 0.00716 0.00683 2.08136 A30 1.98706 0.00007 0.00000 -0.00252 -0.00296 1.98410 D1 0.75778 -0.00021 0.00000 0.01576 0.01490 0.77269 D2 -2.02717 -0.00025 0.00000 0.03983 0.03899 -1.98818 D3 3.08727 0.00003 0.00000 -0.01493 -0.01447 3.07280 D4 0.30232 -0.00001 0.00000 0.00914 0.00962 0.31193 D5 -0.63533 0.00043 0.00000 -0.03810 -0.03816 -0.67349 D6 2.86290 0.00038 0.00000 -0.01403 -0.01407 2.84883 D7 -3.13947 -0.00017 0.00000 0.01822 0.01783 -3.12164 D8 1.05745 -0.00023 0.00000 0.06904 0.06862 1.12608 D9 -1.43819 0.00015 0.00000 0.06501 0.06464 -1.37355 D10 1.43281 0.00018 0.00000 -0.08402 -0.08380 1.34901 D11 -0.65345 0.00011 0.00000 -0.03320 -0.03301 -0.68646 D12 3.13409 0.00050 0.00000 -0.03722 -0.03699 3.09710 D13 -1.04900 -0.00002 0.00000 -0.01777 -0.01758 -1.06657 D14 -3.13526 -0.00009 0.00000 0.03305 0.03321 -3.10204 D15 0.65229 0.00030 0.00000 0.02903 0.02923 0.68152 D16 -0.76157 -0.00038 0.00000 0.02987 0.03003 -0.73154 D17 -3.10710 -0.00042 0.00000 0.01484 0.01436 -3.09274 D18 0.63208 0.00021 0.00000 -0.01278 -0.01290 0.61917 D19 2.02299 -0.00027 0.00000 0.00637 0.00657 2.02956 D20 -0.32254 -0.00031 0.00000 -0.00866 -0.00910 -0.33164 D21 -2.86655 0.00032 0.00000 -0.03628 -0.03637 -2.90291 D22 3.13836 0.00000 0.00000 0.00694 0.00714 -3.13769 D23 -1.05161 -0.00001 0.00000 0.04213 0.04245 -1.00916 D24 1.42867 0.00020 0.00000 0.07118 0.07147 1.50014 D25 -1.43991 0.00018 0.00000 -0.06995 -0.07005 -1.50995 D26 0.65331 0.00016 0.00000 -0.03476 -0.03473 0.61858 D27 3.13360 0.00037 0.00000 -0.00570 -0.00571 3.12788 D28 1.05140 -0.00004 0.00000 -0.01909 -0.01924 1.03217 D29 -3.13856 -0.00005 0.00000 0.01610 0.01607 -3.12249 D30 -0.65828 0.00015 0.00000 0.04515 0.04509 -0.61318 D31 0.76118 -0.00020 0.00000 -0.02556 -0.02557 0.73561 D32 -2.02398 -0.00034 0.00000 -0.02227 -0.02237 -2.04635 D33 -0.62278 0.00010 0.00000 0.02359 0.02369 -0.59908 D34 2.87525 -0.00004 0.00000 0.02688 0.02690 2.90215 D35 3.09717 -0.00006 0.00000 -0.00072 -0.00045 3.09672 D36 0.31201 -0.00019 0.00000 0.00257 0.00275 0.31476 D37 -0.76293 -0.00059 0.00000 0.00306 0.00351 -0.75941 D38 0.62875 0.00013 0.00000 0.05381 0.05332 0.68207 D39 -3.10918 -0.00043 0.00000 -0.00162 -0.00179 -3.11097 D40 2.02223 -0.00044 0.00000 0.00122 0.00178 2.02401 D41 -2.86928 0.00028 0.00000 0.05198 0.05159 -2.81769 D42 -0.32402 -0.00028 0.00000 -0.00345 -0.00352 -0.32754 Item Value Threshold Converged? Maximum Force 0.003141 0.000450 NO RMS Force 0.000577 0.000300 NO Maximum Displacement 0.144239 0.001800 NO RMS Displacement 0.044159 0.001200 NO Predicted change in Energy= 2.946216D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.898289 1.010183 0.621692 2 6 0 -1.249131 0.470388 -0.613306 3 6 0 -2.196247 1.087029 -1.433062 4 6 0 -2.528667 0.790883 1.779977 5 6 0 -3.474113 1.400205 0.969069 6 6 0 -3.807495 0.841277 -0.247524 7 1 0 -0.215570 0.506551 1.284735 8 1 0 -0.816871 2.077946 0.702738 9 1 0 -1.064197 -0.577466 -0.769207 10 1 0 -2.453524 0.591305 -2.353319 11 1 0 -2.248875 2.158915 -1.460672 12 1 0 -2.454783 -0.280415 1.800812 13 1 0 -2.265143 1.279251 2.701258 14 1 0 -3.687422 2.443146 1.123104 15 1 0 -3.877592 -0.229204 -0.281415 16 1 0 -4.522079 1.341376 -0.877841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392728 0.000000 3 C 2.431587 1.396164 0.000000 4 C 2.011927 2.732716 3.243736 0.000000 5 C 2.628242 2.884271 2.738841 1.386619 0.000000 6 C 3.040978 2.610859 2.015444 2.397644 1.379725 7 H 1.076743 2.161508 3.412691 2.382547 3.393577 8 H 1.073925 2.122043 2.728779 2.397336 2.755213 9 H 2.117252 1.075409 2.119619 3.242744 3.569381 10 H 3.383032 2.119629 1.076479 4.138793 3.568499 11 H 2.734942 2.137437 1.073532 3.528682 2.824976 12 H 2.340649 2.800941 3.520609 1.074046 2.134319 13 H 2.503054 3.559898 4.139359 1.075503 2.115825 14 H 3.175541 3.584991 3.255248 2.122302 1.075618 15 H 3.350810 2.740144 2.426043 2.666367 2.093199 16 H 3.935752 3.397174 2.404674 3.367599 2.124328 6 7 8 9 10 6 C 0.000000 7 H 3.919411 0.000000 8 H 3.372859 1.780327 0.000000 9 H 3.132199 2.472638 3.046146 0.000000 10 H 2.515969 4.272126 3.772031 2.409495 0.000000 11 H 2.374277 3.794983 2.595676 3.060942 1.815516 12 H 2.698834 2.428935 3.074149 2.937169 4.244608 13 H 3.356483 2.608515 2.594126 4.115069 5.104655 14 H 2.111639 3.978729 2.924063 4.425635 4.127631 15 H 1.073310 4.050255 3.957211 2.876529 2.644616 16 H 1.076118 4.890776 4.095037 3.956097 2.649257 11 12 13 14 15 11 H 0.000000 12 H 4.077990 0.000000 13 H 4.253908 1.810891 0.000000 14 H 2.970876 3.065367 2.422416 0.000000 15 H 3.121935 2.522434 3.711033 3.024945 0.000000 16 H 2.485059 3.752213 4.231733 2.431939 1.799392 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 0.188111 -1.494987 0.253753 2 6 0 1.220421 -0.718784 -0.267336 3 6 0 1.515696 0.542200 0.254208 4 6 0 -1.505575 -0.528921 -0.242223 5 6 0 -1.216907 0.726105 0.271870 6 6 0 -0.192243 1.476885 -0.266678 7 1 0 -0.084204 -2.440170 -0.184256 8 1 0 0.039655 -1.491821 1.317363 9 1 0 1.543394 -0.929143 -1.271298 10 1 0 2.296079 1.107163 -0.226027 11 1 0 1.410766 0.712157 1.308994 12 1 0 -1.385890 -0.715183 -1.293201 13 1 0 -2.283596 -1.100713 0.231533 14 1 0 -1.549260 0.962354 1.267200 15 1 0 -0.081687 1.443541 -1.333758 16 1 0 0.037738 2.436818 0.161886 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6701991 3.9840319 2.4692700 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 231.9232045553 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_QST2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.957679 0.006745 -0.000633 0.287759 Ang= 33.46 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.615330077 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007093403 0.007189239 0.002466501 2 6 0.001652774 -0.001187522 0.006257551 3 6 0.007021499 -0.004089055 0.014840686 4 6 -0.001032547 0.000453727 -0.005709185 5 6 0.001366559 0.006665839 0.001186599 6 6 -0.014921052 -0.005599872 -0.010938761 7 1 0.002921023 -0.003434337 -0.006507575 8 1 -0.002184419 0.001484413 0.000096949 9 1 0.000085038 -0.000640791 -0.001042400 10 1 -0.004414546 0.001793608 0.001195454 11 1 0.001012240 0.000139782 -0.001581862 12 1 -0.003498263 0.000123178 0.002098707 13 1 0.004156296 -0.001250938 -0.000193702 14 1 0.001078540 0.000347674 0.001422666 15 1 0.002050131 -0.001457855 -0.005344017 16 1 -0.002386677 -0.000537090 0.001752389 ------------------------------------------------------------------- Cartesian Forces: Max 0.014921052 RMS 0.004731347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011916128 RMS 0.002888557 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 17 18 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.10717 0.00331 0.00936 0.01618 0.01948 Eigenvalues --- 0.02252 0.02370 0.02428 0.02835 0.03058 Eigenvalues --- 0.03590 0.05086 0.05468 0.06377 0.07521 Eigenvalues --- 0.08596 0.08962 0.09464 0.10746 0.12021 Eigenvalues --- 0.12517 0.12895 0.14930 0.15049 0.15945 Eigenvalues --- 0.16431 0.18571 0.30611 0.36032 0.36041 Eigenvalues --- 0.36047 0.36063 0.36066 0.36071 0.36075 Eigenvalues --- 0.36106 0.36369 0.36431 0.43640 0.43826 Eigenvalues --- 0.46805 0.498961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A10 D3 D18 D1 D38 1 0.25076 -0.24745 0.24252 -0.21325 0.20872 A25 D20 A16 D35 D41 1 0.20817 -0.20617 -0.19642 -0.19544 0.19252 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03196 -0.12206 0.00277 -0.10717 2 R2 -0.64631 0.07977 0.00005 0.00331 3 R3 0.00178 -0.00464 0.00018 0.00936 4 R4 0.00156 -0.00112 -0.00012 0.01618 5 R5 -0.03310 0.12096 0.00040 0.01948 6 R6 0.00003 0.00335 0.00019 0.02252 7 R7 0.67141 -0.03168 0.00041 0.02370 8 R8 -0.00166 0.00307 0.00040 0.02428 9 R9 -0.00130 0.00470 -0.00038 0.02835 10 R10 -0.03256 -0.10345 0.00156 0.03058 11 R11 -0.00131 -0.00162 0.00380 0.03590 12 R12 -0.00164 -0.00190 -0.01507 0.05086 13 R13 0.03273 0.13266 0.00719 0.05468 14 R14 0.00003 0.00272 0.00437 0.06377 15 R15 0.00157 0.00404 -0.00010 0.07521 16 R16 0.00180 0.00283 0.00750 0.08596 17 A1 0.07753 -0.17437 0.00296 0.08962 18 A2 -0.00228 0.11120 -0.00155 0.09464 19 A3 -0.01560 0.00387 -0.00023 0.10746 20 A4 -0.02157 0.03709 -0.00509 0.12021 21 A5 0.00901 -0.06577 0.00161 0.12517 22 A6 -0.01555 0.00910 -0.00195 0.12895 23 A7 -0.00095 -0.00203 -0.00170 0.14930 24 A8 0.01084 -0.00436 0.00125 0.15049 25 A9 -0.00822 -0.01597 -0.00346 0.15945 26 A10 -0.06976 0.25076 -0.00446 0.16431 27 A11 0.00189 -0.13225 -0.00005 0.18571 28 A12 0.01447 -0.04003 -0.00509 0.30611 29 A13 0.01212 0.01389 0.00033 0.36032 30 A14 -0.00733 0.05668 -0.00119 0.36041 31 A15 0.01539 -0.02959 -0.00010 0.36047 32 A16 -0.07012 -0.19642 -0.00067 0.36063 33 A17 -0.00684 -0.04193 0.00051 0.36066 34 A18 0.01320 0.02815 0.00070 0.36071 35 A19 0.01349 0.00895 -0.00145 0.36075 36 A20 0.00193 0.11745 -0.00082 0.36106 37 A21 0.01528 -0.00082 0.00044 0.36369 38 A22 -0.00096 0.03991 0.00089 0.36431 39 A23 -0.00757 -0.00304 -0.00040 0.43640 40 A24 0.01009 -0.04181 -0.00263 0.43826 41 A25 0.07706 0.20817 -0.00983 0.46805 42 A26 0.01180 0.10489 0.01178 0.49896 43 A27 -0.02010 -0.04537 0.000001000.00000 44 A28 -0.01502 -0.04616 0.000001000.00000 45 A29 -0.00567 -0.12733 0.000001000.00000 46 A30 -0.01612 -0.02059 0.000001000.00000 47 D1 0.06583 -0.21325 0.000001000.00000 48 D2 0.06262 -0.14412 0.000001000.00000 49 D3 0.06279 -0.24745 0.000001000.00000 50 D4 0.05958 -0.17833 0.000001000.00000 51 D5 -0.00418 -0.01680 0.000001000.00000 52 D6 -0.00739 0.05232 0.000001000.00000 53 D7 -0.00102 -0.08922 0.000001000.00000 54 D8 0.03513 0.05817 0.000001000.00000 55 D9 0.08576 -0.04092 0.000001000.00000 56 D10 -0.08556 -0.06897 0.000001000.00000 57 D11 -0.04941 0.07842 0.000001000.00000 58 D12 0.00121 -0.02067 0.000001000.00000 59 D13 -0.03612 -0.01963 0.000001000.00000 60 D14 0.00002 0.12775 0.000001000.00000 61 D15 0.05065 0.02866 0.000001000.00000 62 D16 0.05418 -0.05044 0.000001000.00000 63 D17 0.04518 -0.13951 0.000001000.00000 64 D18 -0.01819 0.24252 0.000001000.00000 65 D19 0.06137 -0.11710 0.000001000.00000 66 D20 0.05237 -0.20617 0.000001000.00000 67 D21 -0.01100 0.17585 0.000001000.00000 68 D22 -0.00008 -0.12105 0.000001000.00000 69 D23 0.04158 -0.02369 0.000001000.00000 70 D24 0.08887 -0.06751 0.000001000.00000 71 D25 -0.08858 -0.05094 0.000001000.00000 72 D26 -0.04692 0.04642 0.000001000.00000 73 D27 0.00037 0.00260 0.000001000.00000 74 D28 -0.04176 0.03546 0.000001000.00000 75 D29 -0.00011 0.13283 0.000001000.00000 76 D30 0.04718 0.08901 0.000001000.00000 77 D31 -0.05504 -0.16478 0.000001000.00000 78 D32 -0.06189 -0.14073 0.000001000.00000 79 D33 0.01795 0.04831 0.000001000.00000 80 D34 0.01109 0.07235 0.000001000.00000 81 D35 -0.04623 -0.19544 0.000001000.00000 82 D36 -0.05309 -0.17140 0.000001000.00000 83 D37 -0.06750 -0.07854 0.000001000.00000 84 D38 0.00243 0.20872 0.000001000.00000 85 D39 -0.06137 -0.10275 0.000001000.00000 86 D40 -0.06423 -0.09474 0.000001000.00000 87 D41 0.00569 0.19252 0.000001000.00000 88 D42 -0.05810 -0.11895 0.000001000.00000 RFO step: Lambda0=7.139133519D-05 Lambda=-7.21868419D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03852394 RMS(Int)= 0.00074935 Iteration 2 RMS(Cart)= 0.00071085 RMS(Int)= 0.00034686 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00034686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63187 -0.00772 0.00000 -0.00878 -0.00870 2.62317 R2 5.74662 0.01192 0.00000 0.17488 0.17478 5.92139 R3 2.03475 -0.00055 0.00000 -0.00154 -0.00154 2.03321 R4 2.02942 0.00132 0.00000 0.00098 0.00098 2.03040 R5 2.63837 -0.00477 0.00000 -0.01282 -0.01287 2.62550 R6 2.03223 0.00079 0.00000 0.00100 0.00100 2.03323 R7 6.12977 -0.00929 0.00000 -0.15365 -0.15357 5.97620 R8 2.03425 -0.00079 0.00000 -0.00126 -0.00126 2.03299 R9 2.02868 0.00013 0.00000 0.00125 0.00125 2.02993 R10 2.62033 0.00493 0.00000 0.00543 0.00538 2.62571 R11 2.02965 -0.00032 0.00000 -0.00006 -0.00006 2.02959 R12 2.03241 0.00028 0.00000 0.00065 0.00065 2.03305 R13 2.60730 0.01148 0.00000 0.01969 0.01976 2.62707 R14 2.03262 0.00033 0.00000 0.00048 0.00048 2.03311 R15 2.02826 0.00149 0.00000 0.00221 0.00221 2.03047 R16 2.03357 0.00031 0.00000 -0.00012 -0.00012 2.03345 A1 1.02864 -0.00097 0.00000 -0.01842 -0.01781 1.01083 A2 2.12291 -0.00270 0.00000 -0.04101 -0.03996 2.08295 A3 2.06165 0.00169 0.00000 0.01445 0.01387 2.07552 A4 2.42892 0.00193 0.00000 0.02238 0.02131 2.45023 A5 1.72068 -0.00108 0.00000 -0.02208 -0.02213 1.69855 A6 1.95036 0.00102 0.00000 0.03047 0.03014 1.98050 A7 2.11807 -0.00374 0.00000 -0.01291 -0.01286 2.10520 A8 2.05204 0.00241 0.00000 0.00970 0.00967 2.06171 A9 2.05092 0.00129 0.00000 0.00977 0.00960 2.06052 A10 0.98556 0.00351 0.00000 0.01701 0.01717 1.00273 A11 2.04956 -0.00070 0.00000 0.02027 0.02079 2.07034 A12 2.08214 -0.00041 0.00000 -0.00592 -0.00619 2.07595 A13 2.46586 -0.00181 0.00000 -0.01279 -0.01353 2.45234 A14 1.68264 0.00028 0.00000 0.01199 0.01217 1.69481 A15 2.01097 0.00020 0.00000 -0.01746 -0.01767 1.99330 A16 0.98901 -0.00028 0.00000 0.01543 0.01594 1.00495 A17 1.67421 0.00172 0.00000 0.01575 0.01612 1.69033 A18 2.46855 -0.00143 0.00000 -0.01459 -0.01523 2.45332 A19 2.09042 -0.00145 0.00000 -0.01618 -0.01665 2.07377 A20 2.05836 0.00157 0.00000 0.01925 0.01967 2.07804 A21 2.00363 -0.00058 0.00000 -0.01300 -0.01310 1.99053 A22 2.09717 0.00052 0.00000 0.00610 0.00603 2.10320 A23 2.06866 -0.00109 0.00000 -0.00630 -0.00632 2.06234 A24 2.06139 0.00100 0.00000 0.00324 0.00330 2.06469 A25 1.04061 -0.00151 0.00000 -0.03101 -0.03055 1.01005 A26 1.69804 0.00117 0.00000 -0.00507 -0.00426 1.69378 A27 2.46048 0.00031 0.00000 -0.00224 -0.00254 2.45794 A28 2.03494 0.00287 0.00000 0.03723 0.03631 2.07125 A29 2.08136 -0.00003 0.00000 -0.00116 -0.00160 2.07976 A30 1.98410 -0.00170 0.00000 0.00040 -0.00020 1.98390 D1 0.77269 -0.00134 0.00000 -0.00431 -0.00500 0.76768 D2 -1.98818 -0.00156 0.00000 -0.02588 -0.02652 -2.01469 D3 3.07280 0.00140 0.00000 0.02784 0.02806 3.10086 D4 0.31193 0.00118 0.00000 0.00628 0.00655 0.31848 D5 -0.67349 0.00183 0.00000 0.04588 0.04582 -0.62767 D6 2.84883 0.00161 0.00000 0.02431 0.02431 2.87314 D7 -3.12164 -0.00174 0.00000 -0.01744 -0.01779 -3.13943 D8 1.12608 -0.00463 0.00000 -0.06863 -0.06897 1.05711 D9 -1.37355 -0.00365 0.00000 -0.05411 -0.05446 -1.42800 D10 1.34901 0.00414 0.00000 0.07349 0.07371 1.42272 D11 -0.68646 0.00125 0.00000 0.02230 0.02253 -0.66393 D12 3.09710 0.00223 0.00000 0.03681 0.03704 3.13414 D13 -1.06657 0.00104 0.00000 0.01554 0.01565 -1.05092 D14 -3.10204 -0.00184 0.00000 -0.03565 -0.03552 -3.13757 D15 0.68152 -0.00086 0.00000 -0.02114 -0.02101 0.66051 D16 -0.73154 -0.00159 0.00000 -0.02956 -0.02954 -0.76107 D17 -3.09274 0.00004 0.00000 -0.00689 -0.00707 -3.09981 D18 0.61917 0.00166 0.00000 0.00430 0.00420 0.62338 D19 2.02956 -0.00114 0.00000 -0.00802 -0.00802 2.02154 D20 -0.33164 0.00050 0.00000 0.01465 0.01444 -0.31720 D21 -2.90291 0.00212 0.00000 0.02585 0.02572 -2.87720 D22 -3.13769 -0.00002 0.00000 -0.00351 -0.00337 -3.14106 D23 -1.00916 -0.00294 0.00000 -0.03907 -0.03882 -1.04798 D24 1.50014 -0.00316 0.00000 -0.06316 -0.06291 1.43723 D25 -1.50995 0.00411 0.00000 0.05924 0.05907 -1.45089 D26 0.61858 0.00119 0.00000 0.02368 0.02362 0.64219 D27 3.12788 0.00097 0.00000 -0.00040 -0.00048 3.12740 D28 1.03217 0.00162 0.00000 0.01680 0.01673 1.04890 D29 -3.12249 -0.00130 0.00000 -0.01876 -0.01872 -3.14121 D30 -0.61318 -0.00152 0.00000 -0.04285 -0.04281 -0.65600 D31 0.73561 0.00226 0.00000 0.02684 0.02682 0.76242 D32 -2.04635 0.00070 0.00000 0.01681 0.01675 -2.02959 D33 -0.59908 -0.00114 0.00000 -0.02008 -0.01996 -0.61905 D34 2.90215 -0.00270 0.00000 -0.03011 -0.03003 2.87212 D35 3.09672 -0.00011 0.00000 0.00302 0.00324 3.09996 D36 0.31476 -0.00167 0.00000 -0.00701 -0.00682 0.30794 D37 -0.75941 -0.00207 0.00000 -0.00654 -0.00606 -0.76548 D38 0.68207 -0.00331 0.00000 -0.05556 -0.05604 0.62603 D39 -3.11097 -0.00213 0.00000 0.00223 0.00220 -3.10877 D40 2.02401 -0.00094 0.00000 0.00151 0.00207 2.02608 D41 -2.81769 -0.00217 0.00000 -0.04751 -0.04791 -2.86560 D42 -0.32754 -0.00099 0.00000 0.01028 0.01033 -0.31722 Item Value Threshold Converged? Maximum Force 0.011916 0.000450 NO RMS Force 0.002889 0.000300 NO Maximum Displacement 0.126102 0.001800 NO RMS Displacement 0.038584 0.001200 NO Predicted change in Energy=-3.962267D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.862398 1.027508 0.631230 2 6 0 -1.235177 0.463785 -0.581261 3 6 0 -2.190072 1.076892 -1.382873 4 6 0 -2.527640 0.789564 1.748372 5 6 0 -3.484636 1.402700 0.949095 6 6 0 -3.859195 0.836056 -0.263847 7 1 0 -0.148839 0.516094 1.253253 8 1 0 -0.812064 2.097648 0.713037 9 1 0 -1.043367 -0.583864 -0.733856 10 1 0 -2.483305 0.592217 -2.297464 11 1 0 -2.224434 2.149811 -1.422320 12 1 0 -2.492340 -0.283308 1.783078 13 1 0 -2.226985 1.267969 2.663893 14 1 0 -3.683737 2.448173 1.106726 15 1 0 -3.905831 -0.234695 -0.340120 16 1 0 -4.579976 1.344824 -0.879902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388122 0.000000 3 C 2.412833 1.389354 0.000000 4 C 2.019320 2.683986 3.162468 0.000000 5 C 2.667947 2.878127 2.687029 1.389468 0.000000 6 C 3.133467 2.669233 2.023906 2.413344 1.390183 7 H 1.075929 2.132676 3.380870 2.445122 3.464985 8 H 1.074442 2.126909 2.708078 2.392949 2.771520 9 H 2.119605 1.075939 2.119968 3.201691 3.569111 10 H 3.375510 2.125951 1.075813 4.050889 3.492806 11 H 2.707725 2.128072 1.074193 3.463451 2.787453 12 H 2.387825 2.780055 3.459011 1.074014 2.126689 13 H 2.460009 3.487323 4.051443 1.075845 2.130815 14 H 3.194424 3.575268 3.210849 2.121145 1.075873 15 H 3.434992 2.770996 2.398213 2.703760 2.126157 16 H 4.025493 3.471757 2.456911 3.380565 2.132686 6 7 8 9 10 6 C 0.000000 7 H 4.021282 0.000000 8 H 3.439612 1.798058 0.000000 9 H 3.188412 2.441042 3.055733 0.000000 10 H 2.467414 4.250072 3.757990 2.429292 0.000000 11 H 2.395925 3.759762 2.560715 3.056449 1.805267 12 H 2.703918 2.532144 3.104396 2.919728 4.173422 13 H 3.379693 2.621815 2.548767 4.046595 5.013722 14 H 2.123248 4.031117 2.919652 4.421826 4.058833 15 H 1.074477 4.149399 4.015018 2.910438 2.557061 16 H 1.076055 4.987195 4.159491 4.030977 2.640441 11 12 13 14 15 11 H 0.000000 12 H 4.033165 0.000000 13 H 4.180286 1.803527 0.000000 14 H 2.935074 3.055793 2.437166 0.000000 15 H 3.111932 2.551136 3.755079 3.056219 0.000000 16 H 2.547704 3.755064 4.254522 2.442809 1.800199 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 0.799982 -1.321495 0.255950 2 6 0 1.399079 -0.188529 -0.277297 3 6 0 1.139519 1.067329 0.257262 4 6 0 -1.136903 -1.067218 -0.255395 5 6 0 -1.399563 0.188281 0.278790 6 6 0 -0.801094 1.322647 -0.257547 7 1 0 0.985878 -2.279276 -0.197615 8 1 0 0.640448 -1.374229 1.317173 9 1 0 1.781426 -0.241928 -1.281590 10 1 0 1.590449 1.927569 -0.205362 11 1 0 0.996926 1.161552 1.317772 12 1 0 -0.990496 -1.158506 -1.315460 13 1 0 -1.582119 -1.933306 0.201898 14 1 0 -1.790333 0.242640 1.279713 15 1 0 -0.642393 1.368766 -1.319238 16 1 0 -0.995915 2.280626 0.192136 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901228 4.0316807 2.4708671 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 231.7332449569 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_QST2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.978589 -0.006070 0.000591 -0.205732 Ang= -23.76 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.619249865 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001458040 0.001236954 0.001959826 2 6 0.000080198 -0.000690177 0.000021727 3 6 0.000559816 -0.000852216 0.001839298 4 6 -0.000268096 0.000205229 -0.002135753 5 6 -0.000793791 -0.000109188 -0.000692658 6 6 -0.000830087 0.000035968 0.000359279 7 1 0.000469766 -0.000506726 -0.000790446 8 1 -0.000321481 0.000018511 -0.000240952 9 1 0.000176421 0.000040601 -0.000143121 10 1 -0.000839065 0.000585391 -0.000125271 11 1 -0.000130202 -0.000113132 -0.000286372 12 1 -0.000093882 -0.000116955 0.000443226 13 1 0.000107865 -0.000125436 0.000001295 14 1 0.000076094 0.000013768 -0.000225198 15 1 0.000364798 0.000098911 -0.000311443 16 1 -0.000016393 0.000278497 0.000326563 ------------------------------------------------------------------- Cartesian Forces: Max 0.002135753 RMS 0.000680659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001436608 RMS 0.000339429 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 20 21 22 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 --- -0.10631 0.00819 0.01149 0.01650 0.01794 Eigenvalues --- 0.02263 0.02330 0.02749 0.02825 0.03086 Eigenvalues --- 0.03610 0.04937 0.05243 0.06471 0.07577 Eigenvalues --- 0.08440 0.08975 0.09357 0.10808 0.12032 Eigenvalues --- 0.12464 0.12902 0.15010 0.15142 0.15923 Eigenvalues --- 0.16463 0.18494 0.30563 0.36033 0.36044 Eigenvalues --- 0.36057 0.36065 0.36069 0.36073 0.36078 Eigenvalues --- 0.36106 0.36369 0.36433 0.43593 0.44398 Eigenvalues --- 0.47406 0.506531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A10 D18 D3 D38 D20 1 0.24446 0.23220 -0.22609 0.21875 -0.21097 D35 D41 D1 A25 A16 1 -0.21057 0.20707 -0.20665 0.20388 -0.19741 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03250 -0.12950 0.00034 -0.10631 2 R2 -0.65703 0.07546 0.00025 0.00819 3 R3 0.00173 -0.00647 0.00000 0.01149 4 R4 0.00144 -0.00133 -0.00002 0.01650 5 R5 -0.03260 0.12069 0.00014 0.01794 6 R6 0.00000 0.00328 -0.00001 0.02263 7 R7 0.66060 -0.02171 0.00007 0.02330 8 R8 -0.00171 0.00202 -0.00032 0.02749 9 R9 -0.00141 0.00678 -0.00016 0.02825 10 R10 -0.03248 -0.10553 0.00017 0.03086 11 R11 -0.00141 -0.00354 0.00080 0.03610 12 R12 -0.00171 -0.00225 -0.00155 0.04937 13 R13 0.03263 0.14383 0.00168 0.05243 14 R14 0.00000 0.00284 0.00027 0.06471 15 R15 0.00144 0.00542 -0.00001 0.07577 16 R16 0.00173 0.00311 0.00086 0.08440 17 A1 0.07390 -0.17995 0.00022 0.08975 18 A2 -0.00239 0.10792 0.00024 0.09357 19 A3 -0.01452 -0.00311 0.00008 0.10808 20 A4 -0.01783 0.04048 0.00007 0.12032 21 A5 0.00892 -0.06281 -0.00011 0.12464 22 A6 -0.01565 0.01396 -0.00025 0.12902 23 A7 -0.00009 0.00374 0.00015 0.15010 24 A8 0.00874 -0.00570 -0.00018 0.15142 25 A9 -0.00843 -0.01647 -0.00042 0.15923 26 A10 -0.07293 0.24446 -0.00022 0.16463 27 A11 0.00230 -0.13170 -0.00032 0.18494 28 A12 0.01444 -0.04811 -0.00024 0.30563 29 A13 0.01637 0.01329 0.00003 0.36033 30 A14 -0.00883 0.06092 0.00003 0.36044 31 A15 0.01561 -0.02526 -0.00010 0.36057 32 A16 -0.07287 -0.19741 -0.00002 0.36065 33 A17 -0.00881 -0.04691 -0.00006 0.36069 34 A18 0.01682 0.02112 0.00012 0.36073 35 A19 0.01427 0.00833 0.00008 0.36078 36 A20 0.00202 0.12069 -0.00002 0.36106 37 A21 0.01573 0.00596 0.00004 0.36369 38 A22 -0.00007 0.04454 0.00001 0.36433 39 A23 -0.00810 -0.00812 -0.00020 0.43593 40 A24 0.00839 -0.03946 0.00072 0.44398 41 A25 0.07361 0.20388 0.00067 0.47406 42 A26 0.00929 0.09822 -0.00120 0.50653 43 A27 -0.01758 -0.04846 0.000001000.00000 44 A28 -0.01430 -0.03994 0.000001000.00000 45 A29 -0.00304 -0.10973 0.000001000.00000 46 A30 -0.01564 -0.01951 0.000001000.00000 47 D1 0.06248 -0.20665 0.000001000.00000 48 D2 0.06349 -0.14603 0.000001000.00000 49 D3 0.05519 -0.22609 0.000001000.00000 50 D4 0.05621 -0.16548 0.000001000.00000 51 D5 -0.00998 -0.00265 0.000001000.00000 52 D6 -0.00896 0.05796 0.000001000.00000 53 D7 -0.00020 -0.09818 0.000001000.00000 54 D8 0.03877 0.05741 0.000001000.00000 55 D9 0.08760 -0.02218 0.000001000.00000 56 D10 -0.08764 -0.05323 0.000001000.00000 57 D11 -0.04868 0.10236 0.000001000.00000 58 D12 0.00015 0.02278 0.000001000.00000 59 D13 -0.03885 -0.02353 0.000001000.00000 60 D14 0.00012 0.13205 0.000001000.00000 61 D15 0.04894 0.05247 0.000001000.00000 62 D16 0.06091 -0.05444 0.000001000.00000 63 D17 0.05256 -0.15255 0.000001000.00000 64 D18 -0.01188 0.23220 0.000001000.00000 65 D19 0.06334 -0.11286 0.000001000.00000 66 D20 0.05499 -0.21097 0.000001000.00000 67 D21 -0.00945 0.17378 0.000001000.00000 68 D22 0.00007 -0.10337 0.000001000.00000 69 D23 0.03968 -0.01738 0.000001000.00000 70 D24 0.08793 -0.06654 0.000001000.00000 71 D25 -0.08782 -0.04713 0.000001000.00000 72 D26 -0.04822 0.03886 0.000001000.00000 73 D27 0.00003 -0.01029 0.000001000.00000 74 D28 -0.03954 0.04988 0.000001000.00000 75 D29 0.00006 0.13587 0.000001000.00000 76 D30 0.04832 0.08672 0.000001000.00000 77 D31 -0.06073 -0.16244 0.000001000.00000 78 D32 -0.06307 -0.14461 0.000001000.00000 79 D33 0.01174 0.04255 0.000001000.00000 80 D34 0.00940 0.06038 0.000001000.00000 81 D35 -0.05297 -0.21057 0.000001000.00000 82 D36 -0.05531 -0.19275 0.000001000.00000 83 D37 -0.06279 -0.08055 0.000001000.00000 84 D38 0.00966 0.21875 0.000001000.00000 85 D39 -0.05514 -0.09339 0.000001000.00000 86 D40 -0.06368 -0.09224 0.000001000.00000 87 D41 0.00877 0.20707 0.000001000.00000 88 D42 -0.05603 -0.10507 0.000001000.00000 RFO step: Lambda0=1.071974115D-06 Lambda=-1.53007575D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00676567 RMS(Int)= 0.00002255 Iteration 2 RMS(Cart)= 0.00002034 RMS(Int)= 0.00001293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62317 0.00063 0.00000 0.00267 0.00268 2.62585 R2 5.92139 0.00135 0.00000 0.02433 0.02432 5.94572 R3 2.03321 0.00010 0.00000 0.00033 0.00033 2.03354 R4 2.03040 -0.00001 0.00000 -0.00044 -0.00044 2.02996 R5 2.62550 0.00037 0.00000 0.00027 0.00028 2.62578 R6 2.03323 0.00001 0.00000 -0.00012 -0.00012 2.03311 R7 5.97620 -0.00144 0.00000 -0.03211 -0.03211 5.94408 R8 2.03299 0.00007 0.00000 0.00039 0.00039 2.03338 R9 2.02993 -0.00010 0.00000 -0.00003 -0.00003 2.02990 R10 2.62571 -0.00006 0.00000 -0.00093 -0.00092 2.62479 R11 2.02959 0.00013 0.00000 0.00056 0.00056 2.03015 R12 2.03305 -0.00002 0.00000 0.00009 0.00009 2.03314 R13 2.62707 -0.00129 0.00000 -0.00342 -0.00341 2.62365 R14 2.03311 -0.00003 0.00000 -0.00007 -0.00007 2.03304 R15 2.03047 -0.00009 0.00000 -0.00046 -0.00046 2.03000 R16 2.03345 -0.00004 0.00000 -0.00025 -0.00025 2.03320 A1 1.01083 -0.00026 0.00000 -0.00400 -0.00399 1.00684 A2 2.08295 -0.00013 0.00000 -0.00638 -0.00637 2.07658 A3 2.07552 -0.00005 0.00000 0.00052 0.00051 2.07603 A4 2.45023 0.00043 0.00000 0.00134 0.00130 2.45152 A5 1.69855 -0.00032 0.00000 -0.00087 -0.00087 1.69768 A6 1.98050 0.00018 0.00000 0.00555 0.00554 1.98604 A7 2.10520 -0.00004 0.00000 -0.00125 -0.00124 2.10396 A8 2.06171 0.00009 0.00000 0.00063 0.00063 2.06234 A9 2.06052 -0.00002 0.00000 0.00180 0.00179 2.06231 A10 1.00273 0.00051 0.00000 0.00538 0.00538 1.00811 A11 2.07034 0.00003 0.00000 0.00742 0.00740 2.07775 A12 2.07595 0.00001 0.00000 -0.00039 -0.00040 2.07555 A13 2.45234 -0.00018 0.00000 0.00281 0.00275 2.45508 A14 1.69481 0.00005 0.00000 -0.00266 -0.00266 1.69214 A15 1.99330 -0.00015 0.00000 -0.00680 -0.00680 1.98650 A16 1.00495 0.00002 0.00000 0.00280 0.00281 1.00776 A17 1.69033 0.00021 0.00000 0.00616 0.00616 1.69649 A18 2.45332 -0.00001 0.00000 -0.00180 -0.00181 2.45152 A19 2.07377 0.00012 0.00000 0.00159 0.00157 2.07534 A20 2.07804 0.00000 0.00000 -0.00138 -0.00139 2.07665 A21 1.99053 -0.00020 0.00000 -0.00380 -0.00380 1.98674 A22 2.10320 -0.00017 0.00000 -0.00184 -0.00183 2.10136 A23 2.06234 0.00026 0.00000 0.00180 0.00179 2.06413 A24 2.06469 -0.00014 0.00000 -0.00124 -0.00125 2.06344 A25 1.01005 0.00028 0.00000 -0.00124 -0.00125 1.00881 A26 1.69378 -0.00013 0.00000 -0.00321 -0.00320 1.69059 A27 2.45794 -0.00011 0.00000 0.00007 0.00007 2.45801 A28 2.07125 0.00025 0.00000 0.00314 0.00313 2.07438 A29 2.07976 -0.00038 0.00000 -0.00269 -0.00269 2.07707 A30 1.98390 0.00017 0.00000 0.00276 0.00276 1.98666 D1 0.76768 -0.00041 0.00000 -0.00333 -0.00334 0.76434 D2 -2.01469 -0.00048 0.00000 -0.00737 -0.00738 -2.02208 D3 3.10086 0.00009 0.00000 -0.00034 -0.00032 3.10054 D4 0.31848 0.00002 0.00000 -0.00438 -0.00436 0.31412 D5 -0.62767 0.00017 0.00000 0.00092 0.00092 -0.62676 D6 2.87314 0.00009 0.00000 -0.00312 -0.00313 2.87001 D7 -3.13943 -0.00013 0.00000 0.00193 0.00193 -3.13750 D8 1.05711 -0.00045 0.00000 -0.00420 -0.00420 1.05291 D9 -1.42800 -0.00037 0.00000 -0.00397 -0.00398 -1.43198 D10 1.42272 0.00057 0.00000 0.01746 0.01746 1.44018 D11 -0.66393 0.00025 0.00000 0.01133 0.01134 -0.65260 D12 3.13414 0.00033 0.00000 0.01156 0.01156 -3.13749 D13 -1.05092 0.00008 0.00000 0.00395 0.00396 -1.04696 D14 -3.13757 -0.00024 0.00000 -0.00217 -0.00217 -3.13974 D15 0.66051 -0.00016 0.00000 -0.00195 -0.00195 0.65856 D16 -0.76107 -0.00027 0.00000 -0.00140 -0.00139 -0.76246 D17 -3.09981 -0.00012 0.00000 -0.00286 -0.00290 -3.10271 D18 0.62338 0.00014 0.00000 -0.00107 -0.00107 0.62231 D19 2.02154 -0.00017 0.00000 0.00240 0.00242 2.02396 D20 -0.31720 -0.00002 0.00000 0.00095 0.00092 -0.31628 D21 -2.87720 0.00024 0.00000 0.00274 0.00274 -2.87445 D22 -3.14106 -0.00029 0.00000 0.00112 0.00111 -3.13995 D23 -1.04798 -0.00028 0.00000 -0.00169 -0.00169 -1.04967 D24 1.43723 -0.00032 0.00000 -0.00066 -0.00067 1.43656 D25 -1.45089 0.00044 0.00000 0.01813 0.01813 -1.43275 D26 0.64219 0.00044 0.00000 0.01532 0.01534 0.65753 D27 3.12740 0.00040 0.00000 0.01635 0.01635 -3.13943 D28 1.04890 -0.00015 0.00000 0.00103 0.00102 1.04992 D29 -3.14121 -0.00015 0.00000 -0.00178 -0.00177 3.14020 D30 -0.65600 -0.00019 0.00000 -0.00075 -0.00076 -0.65675 D31 0.76242 -0.00010 0.00000 0.00179 0.00180 0.76422 D32 -2.02959 0.00005 0.00000 0.00611 0.00612 -2.02348 D33 -0.61905 -0.00031 0.00000 -0.00734 -0.00735 -0.62640 D34 2.87212 -0.00016 0.00000 -0.00303 -0.00303 2.86909 D35 3.09996 -0.00011 0.00000 0.00057 0.00057 3.10052 D36 0.30794 0.00004 0.00000 0.00488 0.00489 0.31283 D37 -0.76548 0.00001 0.00000 0.00352 0.00353 -0.76195 D38 0.62603 -0.00016 0.00000 -0.00397 -0.00398 0.62205 D39 -3.10877 -0.00003 0.00000 0.00275 0.00275 -3.10602 D40 2.02608 -0.00007 0.00000 -0.00020 -0.00020 2.02588 D41 -2.86560 -0.00024 0.00000 -0.00770 -0.00770 -2.87330 D42 -0.31722 -0.00011 0.00000 -0.00098 -0.00098 -0.31819 Item Value Threshold Converged? Maximum Force 0.001437 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.021527 0.001800 NO RMS Displacement 0.006766 0.001200 NO Predicted change in Energy=-7.628858D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.854839 1.026876 0.634772 2 6 0 -1.232752 0.462205 -0.577314 3 6 0 -2.192019 1.075686 -1.373657 4 6 0 -2.528639 0.791597 1.740823 5 6 0 -3.488150 1.403064 0.944134 6 6 0 -3.863488 0.834063 -0.265391 7 1 0 -0.137747 0.510930 1.249244 8 1 0 -0.805893 2.096807 0.717118 9 1 0 -1.037413 -0.584295 -0.732828 10 1 0 -2.492786 0.598915 -2.290197 11 1 0 -2.227340 2.148637 -1.410929 12 1 0 -2.495308 -0.281382 1.782570 13 1 0 -2.227160 1.271791 2.655189 14 1 0 -3.686227 2.449332 1.097467 15 1 0 -3.905695 -0.236478 -0.343718 16 1 0 -4.584539 1.343625 -0.880241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389540 0.000000 3 C 2.413342 1.389501 0.000000 4 C 2.019978 2.676113 3.145474 0.000000 5 C 2.677975 2.878687 2.675684 1.388980 0.000000 6 C 3.146337 2.675135 2.020011 2.410087 1.388377 7 H 1.076103 2.130194 3.379141 2.456988 3.480545 8 H 1.074211 2.128305 2.708389 2.391526 2.779805 9 H 2.121210 1.075874 2.121159 3.199341 3.573221 10 H 3.379565 2.130808 1.076019 4.035781 3.478261 11 H 2.706842 2.127950 1.074179 3.444688 2.773417 12 H 2.391677 2.777773 3.448969 1.074308 2.127455 13 H 2.454656 3.477550 4.033769 1.075891 2.129563 14 H 3.202222 3.573948 3.197814 2.121792 1.075836 15 H 3.444013 2.772607 2.391492 2.701580 2.126265 16 H 4.038101 3.478957 2.457520 3.376602 2.129307 6 7 8 9 10 6 C 0.000000 7 H 4.034809 0.000000 8 H 3.450903 1.801273 0.000000 9 H 3.196394 2.436704 3.056837 0.000000 10 H 2.456412 4.252246 3.759419 2.437928 0.000000 11 H 2.391097 3.758324 2.559644 3.056905 1.801448 12 H 2.703752 2.543677 3.105655 2.923088 4.166816 13 H 3.376235 2.630825 2.541018 4.042179 4.998016 14 H 2.120825 4.046251 2.926647 4.423697 4.040373 15 H 1.074231 4.158555 4.022233 2.915378 2.546168 16 H 1.075923 5.000205 4.170972 4.039890 2.630210 11 12 13 14 15 11 H 0.000000 12 H 4.021844 0.000000 13 H 4.159588 1.801586 0.000000 14 H 2.917331 3.056870 2.437617 0.000000 15 H 3.105574 2.551923 3.753105 3.055938 0.000000 16 H 2.546775 3.754477 4.249902 2.437393 1.801502 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 0.986243 -1.199913 0.255298 2 6 0 1.412142 0.010823 -0.277198 3 6 0 0.967508 1.213354 0.258463 4 6 0 -0.968035 -1.212234 -0.255541 5 6 0 -1.412404 -0.009316 0.278116 6 6 0 -0.985170 1.197790 -0.258501 7 1 0 1.316127 -2.115915 -0.203085 8 1 0 0.833630 -1.276501 1.315851 9 1 0 1.803413 0.015198 -1.279393 10 1 0 1.284049 2.136203 -0.195376 11 1 0 0.809936 1.283032 1.318735 12 1 0 -0.814543 -1.284565 -1.316364 13 1 0 -1.283278 -2.133593 0.201908 14 1 0 -1.804719 -0.010371 1.279870 15 1 0 -0.829088 1.267315 -1.319056 16 1 0 -1.317239 2.116163 0.193087 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5922442 4.0352581 2.4728026 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 231.7958164004 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_QST2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997421 -0.000623 0.000368 -0.071770 Ang= -8.23 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.619318300 A.U. after 11 cycles NFock= 11 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 -0.000195480 -0.000135890 -0.000125233 2 6 -0.000019019 0.000230647 -0.000149385 3 6 0.000111218 -0.000103982 0.000242132 4 6 0.000447561 0.000092655 0.000457175 5 6 0.000120967 0.000093290 0.000351895 6 6 -0.000528351 -0.000243220 -0.000575985 7 1 -0.000037248 0.000029612 -0.000060305 8 1 -0.000038308 0.000027460 -0.000135816 9 1 0.000028315 0.000020407 -0.000024213 10 1 0.000083994 -0.000031961 0.000033597 11 1 0.000160771 0.000029213 -0.000050927 12 1 -0.000052740 0.000071826 -0.000019810 13 1 -0.000072444 -0.000078856 0.000185002 14 1 0.000051880 -0.000019666 0.000043703 15 1 -0.000096647 0.000003618 -0.000018666 16 1 0.000035532 0.000014847 -0.000153162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000575985 RMS 0.000184036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000859435 RMS 0.000148864 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 20 21 22 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 --- -0.11043 0.00856 0.01119 0.01564 0.01680 Eigenvalues --- 0.02262 0.02344 0.02761 0.02814 0.03038 Eigenvalues --- 0.03556 0.04858 0.05078 0.06402 0.07542 Eigenvalues --- 0.08555 0.08918 0.09353 0.10765 0.12005 Eigenvalues --- 0.12411 0.12885 0.14996 0.15119 0.15855 Eigenvalues --- 0.16597 0.18644 0.30574 0.36034 0.36044 Eigenvalues --- 0.36056 0.36065 0.36068 0.36072 0.36081 Eigenvalues --- 0.36111 0.36368 0.36436 0.43623 0.44492 Eigenvalues --- 0.47814 0.513771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A10 D35 D3 D18 D38 1 0.23707 -0.22352 -0.22021 0.21555 0.21348 D36 D41 A25 D20 A16 1 -0.21156 0.20761 0.20715 -0.20631 -0.19730 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03248 -0.13286 -0.00001 -0.11043 2 R2 -0.65885 0.06700 0.00004 0.00856 3 R3 0.00172 -0.00632 -0.00003 0.01119 4 R4 0.00143 -0.00159 0.00012 0.01564 5 R5 -0.03256 0.13021 -0.00007 0.01680 6 R6 0.00000 0.00378 0.00007 0.02262 7 R7 0.65874 -0.02479 -0.00003 0.02344 8 R8 -0.00172 0.00183 -0.00010 0.02761 9 R9 -0.00143 0.00774 0.00007 0.02814 10 R10 -0.03250 -0.11718 0.00005 0.03038 11 R11 -0.00143 -0.00349 -0.00001 0.03556 12 R12 -0.00172 -0.00516 0.00020 0.04858 13 R13 0.03260 0.14032 0.00007 0.05078 14 R14 0.00000 0.00375 -0.00002 0.06402 15 R15 0.00143 0.00717 0.00020 0.07542 16 R16 0.00172 0.00165 -0.00011 0.08555 17 A1 0.07331 -0.18816 -0.00007 0.08918 18 A2 -0.00231 0.11048 0.00027 0.09353 19 A3 -0.01454 0.00251 -0.00009 0.10765 20 A4 -0.01706 0.03580 -0.00009 0.12005 21 A5 0.00891 -0.05813 0.00006 0.12411 22 A6 -0.01565 0.01232 -0.00002 0.12885 23 A7 0.00002 0.01130 0.00000 0.14996 24 A8 0.00845 -0.00828 0.00005 0.15119 25 A9 -0.00849 -0.01811 0.00011 0.15855 26 A10 -0.07333 0.23707 0.00030 0.16597 27 A11 0.00251 -0.12795 0.00033 0.18644 28 A12 0.01428 -0.04679 -0.00013 0.30574 29 A13 0.01713 0.00943 0.00003 0.36034 30 A14 -0.00880 0.06094 0.00001 0.36044 31 A15 0.01563 -0.02322 0.00001 0.36056 32 A16 -0.07339 -0.19730 0.00003 0.36065 33 A17 -0.00901 -0.05079 0.00004 0.36068 34 A18 0.01721 0.01064 -0.00006 0.36072 35 A19 0.01446 0.01242 -0.00008 0.36081 36 A20 0.00237 0.12215 0.00008 0.36111 37 A21 0.01567 0.01201 0.00000 0.36368 38 A22 0.00002 0.03844 -0.00005 0.36436 39 A23 -0.00842 -0.00461 0.00021 0.43623 40 A24 0.00841 -0.03530 0.00007 0.44492 41 A25 0.07329 0.20715 -0.00051 0.47814 42 A26 0.00893 0.09169 0.00107 0.51377 43 A27 -0.01712 -0.04487 0.000001000.00000 44 A28 -0.01423 -0.03745 0.000001000.00000 45 A29 -0.00276 -0.10866 0.000001000.00000 46 A30 -0.01563 -0.01981 0.000001000.00000 47 D1 0.06166 -0.19467 0.000001000.00000 48 D2 0.06339 -0.14356 0.000001000.00000 49 D3 0.05384 -0.22021 0.000001000.00000 50 D4 0.05557 -0.16910 0.000001000.00000 51 D5 -0.01094 0.01384 0.000001000.00000 52 D6 -0.00921 0.06495 0.000001000.00000 53 D7 -0.00018 -0.09724 0.000001000.00000 54 D8 0.03918 0.05433 0.000001000.00000 55 D9 0.08782 -0.01670 0.000001000.00000 56 D10 -0.08783 -0.04765 0.000001000.00000 57 D11 -0.04847 0.10392 0.000001000.00000 58 D12 0.00017 0.03289 0.000001000.00000 59 D13 -0.03927 -0.01566 0.000001000.00000 60 D14 0.00009 0.13591 0.000001000.00000 61 D15 0.04873 0.06488 0.000001000.00000 62 D16 0.06172 -0.06391 0.000001000.00000 63 D17 0.05403 -0.15715 0.000001000.00000 64 D18 -0.01086 0.21555 0.000001000.00000 65 D19 0.06335 -0.11307 0.000001000.00000 66 D20 0.05567 -0.20631 0.000001000.00000 67 D21 -0.00922 0.16639 0.000001000.00000 68 D22 0.00017 -0.09903 0.000001000.00000 69 D23 0.03925 -0.00833 0.000001000.00000 70 D24 0.08779 -0.07014 0.000001000.00000 71 D25 -0.08771 -0.04256 0.000001000.00000 72 D26 -0.04863 0.04813 0.000001000.00000 73 D27 -0.00009 -0.01368 0.000001000.00000 74 D28 -0.03911 0.05009 0.000001000.00000 75 D29 -0.00002 0.14078 0.000001000.00000 76 D30 0.04851 0.07898 0.000001000.00000 77 D31 -0.06182 -0.16241 0.000001000.00000 78 D32 -0.06351 -0.15045 0.000001000.00000 79 D33 0.01081 0.04943 0.000001000.00000 80 D34 0.00912 0.06139 0.000001000.00000 81 D35 -0.05397 -0.22352 0.000001000.00000 82 D36 -0.05565 -0.21156 0.000001000.00000 83 D37 -0.06178 -0.08023 0.000001000.00000 84 D38 0.01082 0.21348 0.000001000.00000 85 D39 -0.05403 -0.09671 0.000001000.00000 86 D40 -0.06344 -0.08610 0.000001000.00000 87 D41 0.00916 0.20761 0.000001000.00000 88 D42 -0.05569 -0.10258 0.000001000.00000 RFO step: Lambda0=1.677663723D-09 Lambda=-8.99909514D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00168125 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62585 -0.00043 0.00000 -0.00101 -0.00101 2.62484 R2 5.94572 0.00009 0.00000 0.00027 0.00027 5.94599 R3 2.03354 -0.00007 0.00000 -0.00021 -0.00021 2.03333 R4 2.02996 0.00002 0.00000 0.00010 0.00010 2.03006 R5 2.62578 -0.00058 0.00000 -0.00121 -0.00121 2.62457 R6 2.03311 -0.00001 0.00000 0.00000 0.00000 2.03311 R7 5.94408 0.00026 0.00000 0.00168 0.00168 5.94576 R8 2.03338 -0.00004 0.00000 -0.00011 -0.00011 2.03327 R9 2.02990 0.00003 0.00000 0.00008 0.00008 2.02998 R10 2.62479 0.00039 0.00000 0.00121 0.00121 2.62600 R11 2.03015 -0.00007 0.00000 -0.00019 -0.00019 2.02996 R12 2.03314 0.00010 0.00000 0.00033 0.00033 2.03347 R13 2.62365 0.00086 0.00000 0.00236 0.00236 2.62601 R14 2.03304 -0.00002 0.00000 -0.00006 -0.00006 2.03297 R15 2.03000 0.00000 0.00000 0.00002 0.00002 2.03003 R16 2.03320 0.00007 0.00000 0.00020 0.00020 2.03340 A1 1.00684 0.00013 0.00000 0.00060 0.00060 1.00745 A2 2.07658 -0.00009 0.00000 -0.00122 -0.00122 2.07536 A3 2.07603 -0.00005 0.00000 -0.00190 -0.00190 2.07413 A4 2.45152 0.00001 0.00000 0.00173 0.00173 2.45325 A5 1.69768 -0.00009 0.00000 -0.00045 -0.00045 1.69723 A6 1.98604 0.00008 0.00000 0.00089 0.00089 1.98693 A7 2.10396 -0.00018 0.00000 -0.00108 -0.00109 2.10288 A8 2.06234 0.00006 0.00000 0.00057 0.00057 2.06290 A9 2.06231 0.00009 0.00000 0.00038 0.00038 2.06269 A10 1.00811 0.00005 0.00000 0.00034 0.00034 1.00845 A11 2.07775 -0.00006 0.00000 -0.00103 -0.00103 2.07671 A12 2.07555 -0.00002 0.00000 -0.00061 -0.00061 2.07494 A13 2.45508 0.00005 0.00000 0.00048 0.00048 2.45556 A14 1.69214 -0.00003 0.00000 0.00040 0.00040 1.69255 A15 1.98650 0.00002 0.00000 0.00037 0.00037 1.98687 A16 1.00776 -0.00002 0.00000 0.00000 -0.00001 1.00775 A17 1.69649 0.00000 0.00000 0.00022 0.00022 1.69671 A18 2.45152 0.00007 0.00000 0.00145 0.00145 2.45296 A19 2.07534 -0.00008 0.00000 -0.00103 -0.00103 2.07430 A20 2.07665 0.00008 0.00000 0.00008 0.00008 2.07673 A21 1.98674 -0.00004 0.00000 -0.00047 -0.00048 1.98626 A22 2.10136 0.00019 0.00000 0.00190 0.00190 2.10327 A23 2.06413 -0.00017 0.00000 -0.00142 -0.00142 2.06271 A24 2.06344 0.00000 0.00000 -0.00062 -0.00062 2.06282 A25 1.00881 -0.00016 0.00000 -0.00015 -0.00015 1.00865 A26 1.69059 0.00013 0.00000 0.00090 0.00089 1.69148 A27 2.45801 -0.00007 0.00000 -0.00180 -0.00180 2.45621 A28 2.07438 -0.00004 0.00000 -0.00025 -0.00025 2.07413 A29 2.07707 0.00015 0.00000 0.00192 0.00193 2.07900 A30 1.98666 -0.00007 0.00000 -0.00071 -0.00072 1.98594 D1 0.76434 -0.00003 0.00000 -0.00074 -0.00074 0.76361 D2 -2.02208 0.00001 0.00000 -0.00039 -0.00039 -2.02246 D3 3.10054 0.00002 0.00000 0.00184 0.00184 3.10238 D4 0.31412 0.00007 0.00000 0.00219 0.00219 0.31631 D5 -0.62676 -0.00004 0.00000 -0.00195 -0.00195 -0.62871 D6 2.87001 0.00001 0.00000 -0.00160 -0.00160 2.86841 D7 -3.13750 -0.00009 0.00000 -0.00249 -0.00248 -3.13998 D8 1.05291 0.00001 0.00000 -0.00163 -0.00163 1.05128 D9 -1.43198 0.00001 0.00000 0.00136 0.00136 -1.43062 D10 1.44018 -0.00009 0.00000 -0.00036 -0.00035 1.43983 D11 -0.65260 0.00000 0.00000 0.00050 0.00050 -0.65209 D12 -3.13749 0.00001 0.00000 0.00349 0.00349 -3.13400 D13 -1.04696 -0.00011 0.00000 -0.00461 -0.00461 -1.05157 D14 -3.13974 -0.00002 0.00000 -0.00375 -0.00375 3.13970 D15 0.65856 -0.00002 0.00000 -0.00076 -0.00077 0.65779 D16 -0.76246 0.00012 0.00000 0.00047 0.00047 -0.76199 D17 -3.10271 0.00003 0.00000 -0.00051 -0.00051 -3.10322 D18 0.62231 0.00013 0.00000 0.00170 0.00170 0.62401 D19 2.02396 0.00007 0.00000 0.00016 0.00016 2.02412 D20 -0.31628 -0.00002 0.00000 -0.00082 -0.00082 -0.31710 D21 -2.87445 0.00008 0.00000 0.00139 0.00139 -2.87306 D22 -3.13995 0.00009 0.00000 0.00127 0.00127 -3.13868 D23 -1.04967 -0.00001 0.00000 -0.00012 -0.00012 -1.04979 D24 1.43656 0.00002 0.00000 0.00182 0.00182 1.43838 D25 -1.43275 0.00003 0.00000 -0.00027 -0.00027 -1.43302 D26 0.65753 -0.00007 0.00000 -0.00165 -0.00165 0.65588 D27 -3.13943 -0.00004 0.00000 0.00029 0.00029 -3.13914 D28 1.04992 0.00011 0.00000 0.00234 0.00234 1.05225 D29 3.14020 0.00001 0.00000 0.00095 0.00095 3.14115 D30 -0.65675 0.00004 0.00000 0.00289 0.00289 -0.65387 D31 0.76422 0.00009 0.00000 -0.00126 -0.00127 0.76296 D32 -2.02348 0.00002 0.00000 -0.00068 -0.00068 -2.02416 D33 -0.62640 0.00004 0.00000 -0.00233 -0.00233 -0.62873 D34 2.86909 -0.00003 0.00000 -0.00175 -0.00175 2.86734 D35 3.10052 0.00015 0.00000 0.00044 0.00044 3.10096 D36 0.31283 0.00008 0.00000 0.00102 0.00102 0.31384 D37 -0.76195 -0.00009 0.00000 0.00062 0.00062 -0.76133 D38 0.62205 0.00000 0.00000 0.00192 0.00192 0.62397 D39 -3.10602 0.00006 0.00000 0.00344 0.00344 -3.10258 D40 2.02588 -0.00006 0.00000 -0.00012 -0.00012 2.02576 D41 -2.87330 0.00004 0.00000 0.00118 0.00118 -2.87212 D42 -0.31819 0.00010 0.00000 0.00270 0.00270 -0.31549 Item Value Threshold Converged? Maximum Force 0.000859 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.006927 0.001800 NO RMS Displacement 0.001681 0.001200 NO Predicted change in Energy=-4.498526D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.855582 1.027142 0.634044 2 6 0 -1.232662 0.461917 -0.577429 3 6 0 -2.191785 1.075269 -1.372926 4 6 0 -2.527954 0.791619 1.742540 5 6 0 -3.488613 1.402128 0.945382 6 6 0 -3.864392 0.834647 -0.266154 7 1 0 -0.137050 0.511858 1.247193 8 1 0 -0.806149 2.097326 0.713452 9 1 0 -1.037174 -0.584569 -0.732852 10 1 0 -2.491693 0.598195 -2.289520 11 1 0 -2.225723 2.148289 -1.410650 12 1 0 -2.494983 -0.281257 1.784654 13 1 0 -2.227963 1.271618 2.657700 14 1 0 -3.687184 2.448081 1.099979 15 1 0 -3.907335 -0.235781 -0.345773 16 1 0 -4.583755 1.344890 -0.882600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389005 0.000000 3 C 2.411573 1.388861 0.000000 4 C 2.020165 2.677450 3.146362 0.000000 5 C 2.677760 2.879629 2.676406 1.389621 0.000000 6 C 3.146482 2.676158 2.020014 2.413041 1.389627 7 H 1.075992 2.128874 3.377039 2.457653 3.480897 8 H 1.074264 2.126700 2.705099 2.393430 2.780774 9 H 2.121083 1.075874 2.120822 3.200607 3.573931 10 H 3.377585 2.129551 1.075960 4.036859 3.479188 11 H 2.704631 2.127035 1.074219 3.445940 2.775344 12 H 2.392374 2.779424 3.449986 1.074208 2.127313 13 H 2.457312 3.480273 4.035568 1.076064 2.130330 14 H 3.202208 3.575363 3.199389 2.121453 1.075802 15 H 3.445027 2.773864 2.391026 2.705418 2.127241 16 H 4.037381 3.478878 2.456549 3.379909 2.131696 6 7 8 9 10 6 C 0.000000 7 H 4.035776 0.000000 8 H 3.450629 1.801744 0.000000 9 H 3.197677 2.435765 3.055770 0.000000 10 H 2.456465 4.249722 3.755835 2.436754 0.000000 11 H 2.391811 3.755608 2.555308 3.056235 1.801650 12 H 2.706720 2.545141 3.107619 2.924901 4.168015 13 H 3.379019 2.634138 2.546262 4.044657 4.999804 14 H 2.121531 4.046490 2.927934 4.424793 4.042275 15 H 1.074243 4.160715 4.022773 2.917072 2.545135 16 H 1.076029 5.000314 4.169395 4.040232 2.629392 11 12 13 14 15 11 H 0.000000 12 H 4.023079 0.000000 13 H 4.161734 1.801369 0.000000 14 H 2.920446 3.056045 2.437188 0.000000 15 H 3.105732 2.556467 3.756780 3.056433 0.000000 16 H 2.546488 3.757867 4.253099 2.439568 1.801180 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 0.977707 -1.205729 0.255500 2 6 0 1.412546 0.000990 -0.277490 3 6 0 0.976164 1.205841 0.258082 4 6 0 -0.976796 -1.207022 -0.255362 5 6 0 -1.413134 0.000008 0.277303 6 6 0 -0.976877 1.206017 -0.257753 7 1 0 1.302871 -2.123717 -0.202021 8 1 0 0.826641 -1.279081 1.316556 9 1 0 1.803811 0.002460 -1.279695 10 1 0 1.299971 2.126000 -0.195953 11 1 0 0.820571 1.276219 1.318640 12 1 0 -0.824436 -1.280517 -1.316168 13 1 0 -1.300149 -2.125978 0.201667 14 1 0 -1.806409 0.000923 1.278644 15 1 0 -0.820318 1.275946 -1.318223 16 1 0 -1.300213 2.127115 0.194873 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912229 4.0334797 2.4715165 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 231.7606550693 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_QST2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000007 -0.000028 0.003501 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) = -231.619319872 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000268522 0.000043067 0.000212050 2 6 -0.000136635 -0.000247980 -0.000055371 3 6 -0.000095644 0.000089242 -0.000319409 4 6 -0.000102900 0.000047102 -0.000154059 5 6 -0.000014521 -0.000043217 -0.000295138 6 6 0.000158655 -0.000135032 0.000352184 7 1 -0.000017706 0.000104047 0.000160819 8 1 -0.000104504 -0.000009185 0.000142691 9 1 0.000021788 0.000014173 -0.000013172 10 1 -0.000052461 0.000039762 -0.000045551 11 1 0.000027899 0.000006725 -0.000047262 12 1 0.000095997 -0.000043395 -0.000054938 13 1 -0.000035232 -0.000020001 -0.000037406 14 1 0.000030518 0.000051949 -0.000040953 15 1 -0.000062492 -0.000015722 0.000020982 16 1 0.000018717 0.000118464 0.000174533 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352184 RMS 0.000126247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000553088 RMS 0.000110230 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 20 21 22 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 --- -0.12169 0.00725 0.01061 0.01447 0.01714 Eigenvalues --- 0.02216 0.02364 0.02644 0.02913 0.03172 Eigenvalues --- 0.03612 0.04671 0.05269 0.06812 0.07544 Eigenvalues --- 0.08530 0.08872 0.09464 0.10752 0.11995 Eigenvalues --- 0.12424 0.12876 0.15036 0.15116 0.16304 Eigenvalues --- 0.16712 0.18664 0.30677 0.36035 0.36044 Eigenvalues --- 0.36054 0.36064 0.36068 0.36075 0.36091 Eigenvalues --- 0.36136 0.36371 0.36447 0.43628 0.44565 Eigenvalues --- 0.48802 0.540811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D3 A10 D36 D35 A25 1 0.24647 -0.23524 0.22060 0.21902 -0.20273 A16 D4 D18 D20 A1 1 0.20091 0.19807 -0.19141 0.18978 0.18799 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03252 0.13984 0.00028 -0.12169 2 R2 -0.65883 -0.06648 -0.00005 0.00725 3 R3 0.00172 0.00628 -0.00002 0.01061 4 R4 0.00143 0.00264 0.00004 0.01447 5 R5 -0.03258 -0.12640 -0.00002 0.01714 6 R6 0.00000 -0.00359 0.00002 0.02216 7 R7 0.65883 0.02030 -0.00002 0.02364 8 R8 -0.00172 -0.00132 0.00004 0.02644 9 R9 -0.00143 -0.00730 0.00000 0.02913 10 R10 -0.03247 0.12050 -0.00011 0.03172 11 R11 -0.00143 0.00435 0.00009 0.03612 12 R12 -0.00172 0.00561 0.00000 0.04671 13 R13 0.03255 -0.13812 -0.00005 0.05269 14 R14 0.00000 -0.00264 0.00022 0.06812 15 R15 0.00143 -0.00644 -0.00005 0.07544 16 R16 0.00172 -0.00249 0.00006 0.08530 17 A1 0.07338 0.18799 0.00011 0.08872 18 A2 -0.00254 -0.12646 -0.00010 0.09464 19 A3 -0.01458 -0.02235 0.00005 0.10752 20 A4 -0.01700 -0.01114 0.00003 0.11995 21 A5 0.00904 0.05325 -0.00009 0.12424 22 A6 -0.01566 -0.00248 0.00003 0.12876 23 A7 0.00003 -0.01691 -0.00007 0.15036 24 A8 0.00848 0.01161 0.00003 0.15116 25 A9 -0.00851 0.01946 0.00023 0.16304 26 A10 -0.07336 -0.23524 0.00015 0.16712 27 A11 0.00261 0.12123 0.00015 0.18664 28 A12 0.01433 0.03495 0.00008 0.30677 29 A13 0.01708 0.00274 -0.00001 0.36035 30 A14 -0.00886 -0.05344 -0.00001 0.36044 31 A15 0.01563 0.02220 0.00001 0.36054 32 A16 -0.07331 0.20091 0.00001 0.36064 33 A17 -0.00901 0.05790 0.00000 0.36068 34 A18 0.01707 0.00093 0.00001 0.36075 35 A19 0.01456 -0.02018 0.00002 0.36091 36 A20 0.00241 -0.13024 -0.00007 0.36136 37 A21 0.01569 -0.01529 -0.00003 0.36371 38 A22 -0.00002 -0.02836 0.00005 0.36447 39 A23 -0.00844 -0.00365 0.00003 0.43628 40 A24 0.00847 0.02955 0.00009 0.44565 41 A25 0.07330 -0.20273 0.00032 0.48802 42 A26 0.00886 -0.08004 -0.00080 0.54081 43 A27 -0.01716 0.02478 0.000001000.00000 44 A28 -0.01431 0.03840 0.000001000.00000 45 A29 -0.00252 0.12256 0.000001000.00000 46 A30 -0.01567 0.01127 0.000001000.00000 47 D1 0.06168 0.18651 0.000001000.00000 48 D2 0.06339 0.13811 0.000001000.00000 49 D3 0.05384 0.24647 0.000001000.00000 50 D4 0.05556 0.19807 0.000001000.00000 51 D5 -0.01085 -0.02913 0.000001000.00000 52 D6 -0.00914 -0.07753 0.000001000.00000 53 D7 -0.00012 0.07473 0.000001000.00000 54 D8 0.03917 -0.06898 0.000001000.00000 55 D9 0.08779 0.03251 0.000001000.00000 56 D10 -0.08783 0.06264 0.000001000.00000 57 D11 -0.04855 -0.08106 0.000001000.00000 58 D12 0.00007 0.02042 0.000001000.00000 59 D13 -0.03922 -0.02709 0.000001000.00000 60 D14 0.00006 -0.17080 0.000001000.00000 61 D15 0.04869 -0.06931 0.000001000.00000 62 D16 0.06169 0.06719 0.000001000.00000 63 D17 0.05398 0.14294 0.000001000.00000 64 D18 -0.01087 -0.19141 0.000001000.00000 65 D19 0.06336 0.11403 0.000001000.00000 66 D20 0.05565 0.18978 0.000001000.00000 67 D21 -0.00920 -0.14457 0.000001000.00000 68 D22 0.00013 0.11131 0.000001000.00000 69 D23 0.03922 0.00615 0.000001000.00000 70 D24 0.08780 0.09660 0.000001000.00000 71 D25 -0.08776 0.03985 0.000001000.00000 72 D26 -0.04867 -0.06531 0.000001000.00000 73 D27 -0.00009 0.02514 0.000001000.00000 74 D28 -0.03913 -0.01778 0.000001000.00000 75 D29 -0.00004 -0.12294 0.000001000.00000 76 D30 0.04855 -0.03249 0.000001000.00000 77 D31 -0.06163 0.14094 0.000001000.00000 78 D32 -0.06333 0.14252 0.000001000.00000 79 D33 0.01085 -0.08826 0.000001000.00000 80 D34 0.00915 -0.08668 0.000001000.00000 81 D35 -0.05389 0.21902 0.000001000.00000 82 D36 -0.05559 0.22060 0.000001000.00000 83 D37 -0.06160 0.09605 0.000001000.00000 84 D38 0.01085 -0.17915 0.000001000.00000 85 D39 -0.05406 0.14123 0.000001000.00000 86 D40 -0.06326 0.08788 0.000001000.00000 87 D41 0.00919 -0.18732 0.000001000.00000 88 D42 -0.05572 0.13306 0.000001000.00000 RFO step: Lambda0=6.339162291D-07 Lambda=-4.49704801D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00112683 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62484 0.00055 0.00000 0.00036 0.00036 2.62520 R2 5.94599 -0.00006 0.00000 0.00045 0.00045 5.94643 R3 2.03333 0.00003 0.00000 0.00002 0.00002 2.03335 R4 2.03006 0.00000 0.00000 -0.00004 -0.00004 2.03002 R5 2.62457 0.00037 0.00000 0.00064 0.00064 2.62520 R6 2.03311 -0.00001 0.00000 -0.00002 -0.00002 2.03309 R7 5.94576 -0.00003 0.00000 0.00080 0.00080 5.94656 R8 2.03327 0.00004 0.00000 0.00005 0.00005 2.03332 R9 2.02998 0.00001 0.00000 0.00001 0.00001 2.02999 R10 2.62600 -0.00017 0.00000 -0.00062 -0.00062 2.62539 R11 2.02996 0.00004 0.00000 0.00002 0.00002 2.02998 R12 2.03347 -0.00005 0.00000 -0.00013 -0.00013 2.03333 R13 2.62601 -0.00049 0.00000 -0.00059 -0.00059 2.62542 R14 2.03297 0.00004 0.00000 0.00004 0.00004 2.03301 R15 2.03003 0.00002 0.00000 0.00001 0.00001 2.03003 R16 2.03340 -0.00006 0.00000 -0.00007 -0.00007 2.03333 A1 1.00745 0.00003 0.00000 -0.00008 -0.00008 1.00737 A2 2.07536 0.00003 0.00000 0.00132 0.00132 2.07668 A3 2.07413 0.00003 0.00000 0.00091 0.00091 2.07503 A4 2.45325 -0.00004 0.00000 -0.00029 -0.00029 2.45296 A5 1.69723 -0.00001 0.00000 -0.00120 -0.00120 1.69603 A6 1.98693 -0.00003 0.00000 -0.00041 -0.00042 1.98651 A7 2.10288 0.00010 0.00000 0.00057 0.00057 2.10345 A8 2.06290 -0.00006 0.00000 -0.00021 -0.00021 2.06270 A9 2.06269 -0.00001 0.00000 -0.00010 -0.00010 2.06259 A10 1.00845 -0.00022 0.00000 -0.00062 -0.00062 1.00783 A11 2.07671 0.00017 0.00000 0.00025 0.00025 2.07697 A12 2.07494 -0.00004 0.00000 0.00007 0.00007 2.07501 A13 2.45556 0.00006 0.00000 -0.00083 -0.00083 2.45473 A14 1.69255 0.00006 0.00000 0.00090 0.00090 1.69345 A15 1.98687 -0.00008 0.00000 -0.00008 -0.00008 1.98679 A16 1.00775 0.00009 0.00000 -0.00009 -0.00009 1.00767 A17 1.69671 -0.00001 0.00000 -0.00131 -0.00131 1.69540 A18 2.45296 -0.00005 0.00000 0.00023 0.00023 2.45320 A19 2.07430 0.00006 0.00000 0.00027 0.00027 2.07457 A20 2.07673 -0.00008 0.00000 0.00051 0.00051 2.07725 A21 1.98626 0.00003 0.00000 0.00024 0.00024 1.98650 A22 2.10327 -0.00010 0.00000 -0.00038 -0.00038 2.10289 A23 2.06271 0.00003 0.00000 0.00034 0.00034 2.06304 A24 2.06282 0.00006 0.00000 0.00024 0.00024 2.06307 A25 1.00865 -0.00013 0.00000 -0.00050 -0.00050 1.00815 A26 1.69148 0.00006 0.00000 0.00086 0.00086 1.69234 A27 2.45621 0.00001 0.00000 -0.00019 -0.00019 2.45602 A28 2.07413 0.00005 0.00000 0.00025 0.00025 2.07438 A29 2.07900 -0.00001 0.00000 -0.00122 -0.00122 2.07778 A30 1.98594 -0.00001 0.00000 0.00048 0.00048 1.98642 D1 0.76361 0.00010 0.00000 0.00039 0.00039 0.76400 D2 -2.02246 0.00005 0.00000 -0.00042 -0.00042 -2.02288 D3 3.10238 0.00005 0.00000 -0.00042 -0.00042 3.10196 D4 0.31631 -0.00001 0.00000 -0.00123 -0.00123 0.31508 D5 -0.62871 0.00011 0.00000 0.00274 0.00275 -0.62596 D6 2.86841 0.00005 0.00000 0.00194 0.00194 2.87035 D7 -3.13998 0.00011 0.00000 -0.00005 -0.00005 -3.14004 D8 1.05128 0.00006 0.00000 0.00010 0.00010 1.05138 D9 -1.43062 -0.00007 0.00000 -0.00255 -0.00255 -1.43317 D10 1.43983 0.00000 0.00000 -0.00227 -0.00227 1.43755 D11 -0.65209 -0.00005 0.00000 -0.00212 -0.00212 -0.65422 D12 -3.13400 -0.00018 0.00000 -0.00477 -0.00477 -3.13877 D13 -1.05157 0.00014 0.00000 0.00184 0.00183 -1.04974 D14 3.13970 0.00009 0.00000 0.00199 0.00199 -3.14150 D15 0.65779 -0.00003 0.00000 -0.00066 -0.00066 0.65713 D16 -0.76199 0.00001 0.00000 -0.00089 -0.00089 -0.76289 D17 -3.10322 0.00003 0.00000 0.00028 0.00028 -3.10294 D18 0.62401 -0.00002 0.00000 -0.00013 -0.00013 0.62388 D19 2.02412 0.00006 0.00000 -0.00011 -0.00011 2.02401 D20 -0.31710 0.00008 0.00000 0.00107 0.00107 -0.31604 D21 -2.87306 0.00002 0.00000 0.00066 0.00066 -2.87241 D22 -3.13868 -0.00005 0.00000 -0.00156 -0.00156 -3.14024 D23 -1.04979 0.00001 0.00000 -0.00036 -0.00036 -1.05015 D24 1.43838 -0.00004 0.00000 -0.00219 -0.00219 1.43619 D25 -1.43302 -0.00005 0.00000 -0.00146 -0.00146 -1.43448 D26 0.65588 0.00001 0.00000 -0.00026 -0.00026 0.65562 D27 -3.13914 -0.00003 0.00000 -0.00209 -0.00209 -3.14123 D28 1.05225 -0.00001 0.00000 -0.00118 -0.00118 1.05107 D29 3.14115 0.00005 0.00000 0.00002 0.00002 3.14117 D30 -0.65387 0.00001 0.00000 -0.00181 -0.00181 -0.65568 D31 0.76296 0.00006 0.00000 0.00071 0.00071 0.76366 D32 -2.02416 0.00007 0.00000 0.00003 0.00003 -2.02413 D33 -0.62873 0.00006 0.00000 0.00275 0.00275 -0.62598 D34 2.86734 0.00007 0.00000 0.00207 0.00207 2.86941 D35 3.10096 0.00005 0.00000 0.00080 0.00080 3.10176 D36 0.31384 0.00006 0.00000 0.00012 0.00012 0.31396 D37 -0.76133 0.00006 0.00000 -0.00125 -0.00125 -0.76258 D38 0.62397 0.00002 0.00000 -0.00061 -0.00061 0.62336 D39 -3.10258 0.00006 0.00000 -0.00135 -0.00135 -3.10394 D40 2.02576 0.00004 0.00000 -0.00055 -0.00055 2.02521 D41 -2.87212 0.00000 0.00000 0.00009 0.00009 -2.87203 D42 -0.31549 0.00005 0.00000 -0.00066 -0.00066 -0.31614 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.003602 0.001800 NO RMS Displacement 0.001127 0.001200 YES Predicted change in Energy=-1.931633D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.855300 1.027725 0.634139 2 6 0 -1.232638 0.461988 -0.577235 3 6 0 -2.191710 1.074870 -1.373744 4 6 0 -2.528225 0.790948 1.742088 5 6 0 -3.487957 1.402433 0.945132 6 6 0 -3.864417 0.834813 -0.265768 7 1 0 -0.137315 0.513314 1.248682 8 1 0 -0.807688 2.097883 0.714718 9 1 0 -1.036743 -0.584470 -0.732261 10 1 0 -2.491761 0.597082 -2.289948 11 1 0 -2.225682 2.147861 -1.412372 12 1 0 -2.494938 -0.281987 1.782748 13 1 0 -2.227534 1.270012 2.657426 14 1 0 -3.685681 2.448590 1.099588 15 1 0 -3.908254 -0.235600 -0.345149 16 1 0 -4.584152 1.345911 -0.881005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389198 0.000000 3 C 2.412428 1.389198 0.000000 4 C 2.020468 2.676942 3.146786 0.000000 5 C 2.677313 2.878976 2.676703 1.389294 0.000000 6 C 3.146718 2.676242 2.020690 2.412222 1.389313 7 H 1.076004 2.129869 3.378314 2.457027 3.479867 8 H 1.074243 2.127411 2.706242 2.392449 2.778594 9 H 2.121119 1.075863 2.121052 3.199796 3.573497 10 H 3.378424 2.130030 1.075984 4.036859 3.479474 11 H 2.705708 2.127383 1.074223 3.447225 2.776117 12 H 2.392292 2.777845 3.449124 1.074221 2.127195 13 H 2.456709 3.479333 4.036050 1.075993 2.130294 14 H 3.201024 3.574317 3.199442 2.121388 1.075823 15 H 3.446088 2.774781 2.392042 2.704596 2.127117 16 H 4.037479 3.479402 2.457647 3.378673 2.130636 6 7 8 9 10 6 C 0.000000 7 H 4.035865 0.000000 8 H 3.449680 1.801492 0.000000 9 H 3.198081 2.436850 3.056343 0.000000 10 H 2.457236 4.251157 3.757196 2.437116 0.000000 11 H 2.392541 3.756891 2.556896 3.056430 1.801625 12 H 2.705389 2.544822 3.106651 2.922859 4.166489 13 H 3.378438 2.631761 2.544690 4.043151 4.999917 14 H 2.121419 4.044555 2.924716 4.424025 4.042584 15 H 1.074247 4.161868 4.022682 2.918414 2.545988 16 H 1.075991 5.000314 4.168149 4.041362 2.631343 11 12 13 14 15 11 H 0.000000 12 H 4.023115 0.000000 13 H 4.163398 1.801463 0.000000 14 H 2.920955 3.056244 2.437642 0.000000 15 H 3.106590 2.554909 3.755948 3.056416 0.000000 16 H 2.547126 3.756387 4.252047 2.438421 1.801433 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 0.977196 -1.206412 0.255961 2 6 0 1.412304 0.000180 -0.277599 3 6 0 0.977163 1.206016 0.257644 4 6 0 -0.977341 -1.206115 -0.255973 5 6 0 -1.412585 0.000432 0.277830 6 6 0 -0.976756 1.206107 -0.257513 7 1 0 1.300578 -2.125372 -0.200898 8 1 0 0.824070 -1.279682 1.316706 9 1 0 1.803577 0.000944 -1.279790 10 1 0 1.301085 2.125783 -0.197158 11 1 0 0.822185 1.277212 1.318242 12 1 0 -0.824054 -1.278623 -1.316726 13 1 0 -1.300435 -2.125493 0.200225 14 1 0 -1.805008 0.001150 1.279529 15 1 0 -0.821147 1.276284 -1.318111 16 1 0 -1.300737 2.126552 0.195889 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907069 4.0335988 2.4716415 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 231.7591499459 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_QST2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000056 0.000215 Ang= -0.03 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) = -231.619322042 A.U. after 10 cycles NFock= 10 Conv=0.18D-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 0.000005676 -0.000003372 0.000086726 2 6 -0.000004149 -0.000030873 -0.000080931 3 6 -0.000008969 -0.000031658 0.000014245 4 6 0.000062558 0.000018590 -0.000014601 5 6 -0.000059499 -0.000027601 -0.000060099 6 6 0.000021059 -0.000032409 0.000086836 7 1 0.000009503 0.000028455 0.000008259 8 1 -0.000032965 0.000000747 -0.000008127 9 1 0.000014418 0.000007325 -0.000007837 10 1 -0.000012150 0.000018551 -0.000008259 11 1 0.000020324 0.000001605 -0.000019257 12 1 0.000031835 -0.000016888 -0.000011767 13 1 -0.000053809 -0.000006611 0.000016935 14 1 0.000017542 0.000019480 -0.000022927 15 1 -0.000043609 0.000005101 -0.000001570 16 1 0.000032237 0.000049559 0.000022373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086836 RMS 0.000033349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102145 RMS 0.000021617 Search for a saddle point. Step number 29 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 20 21 22 23 24 25 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11718 0.00556 0.00875 0.01629 0.01779 Eigenvalues --- 0.02213 0.02361 0.02654 0.02916 0.03123 Eigenvalues --- 0.03554 0.04358 0.05336 0.06631 0.07616 Eigenvalues --- 0.08443 0.08764 0.09516 0.10727 0.11972 Eigenvalues --- 0.12429 0.12851 0.15041 0.15128 0.16427 Eigenvalues --- 0.16743 0.18364 0.30706 0.36035 0.36044 Eigenvalues --- 0.36054 0.36063 0.36069 0.36074 0.36090 Eigenvalues --- 0.36141 0.36371 0.36449 0.43608 0.44741 Eigenvalues --- 0.48896 0.555551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: A10 D3 D35 D36 A25 1 0.23076 -0.22877 -0.22601 -0.22519 0.20631 A16 D41 A1 D38 D20 1 -0.20241 0.19978 -0.19421 0.19401 -0.19148 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03252 -0.13322 -0.00006 -0.11718 2 R2 -0.65881 0.05235 -0.00005 0.00556 3 R3 0.00172 -0.00614 0.00003 0.00875 4 R4 0.00143 -0.00259 -0.00002 0.01629 5 R5 -0.03257 0.13594 0.00001 0.01779 6 R6 0.00000 0.00360 0.00002 0.02213 7 R7 0.65882 -0.02324 0.00000 0.02361 8 R8 -0.00172 0.00203 0.00003 0.02654 9 R9 -0.00143 0.00829 0.00002 0.02916 10 R10 -0.03251 -0.12573 0.00001 0.03123 11 R11 -0.00143 -0.00377 0.00002 0.03554 12 R12 -0.00172 -0.00668 0.00006 0.04358 13 R13 0.03257 0.13235 0.00003 0.05336 14 R14 0.00000 0.00324 0.00005 0.06631 15 R15 0.00143 0.00760 -0.00001 0.07616 16 R16 0.00172 0.00149 0.00002 0.08443 17 A1 0.07335 -0.19421 0.00005 0.08764 18 A2 -0.00244 0.12399 -0.00002 0.09516 19 A3 -0.01448 0.01731 0.00002 0.10727 20 A4 -0.01709 0.02202 -0.00001 0.11972 21 A5 0.00895 -0.05475 -0.00003 0.12429 22 A6 -0.01565 0.00349 0.00002 0.12851 23 A7 0.00001 0.02171 0.00000 0.15041 24 A8 0.00844 -0.01305 0.00000 0.15128 25 A9 -0.00846 -0.02146 0.00002 0.16427 26 A10 -0.07334 0.23076 -0.00001 0.16743 27 A11 0.00254 -0.11853 0.00006 0.18364 28 A12 0.01435 -0.03858 0.00000 0.30706 29 A13 0.01709 0.00195 0.00000 0.36035 30 A14 -0.00888 0.05320 0.00001 0.36044 31 A15 0.01564 -0.02284 0.00000 0.36054 32 A16 -0.07333 -0.20241 0.00000 0.36063 33 A17 -0.00898 -0.05033 0.00000 0.36069 34 A18 0.01713 -0.00660 0.00000 0.36074 35 A19 0.01445 0.02095 0.00000 0.36090 36 A20 0.00243 0.12223 -0.00001 0.36141 37 A21 0.01567 0.01902 -0.00001 0.36371 38 A22 0.00000 0.02185 0.00001 0.36449 39 A23 -0.00841 0.00646 0.00002 0.43608 40 A24 0.00842 -0.02681 0.00007 0.44741 41 A25 0.07329 0.20631 0.00002 0.48896 42 A26 0.00892 0.08504 -0.00010 0.55555 43 A27 -0.01713 -0.02822 0.000001000.00000 44 A28 -0.01431 -0.04020 0.000001000.00000 45 A29 -0.00259 -0.11958 0.000001000.00000 46 A30 -0.01565 -0.01531 0.000001000.00000 47 D1 0.06171 -0.18132 0.000001000.00000 48 D2 0.06339 -0.13660 0.000001000.00000 49 D3 0.05392 -0.22877 0.000001000.00000 50 D4 0.05560 -0.18406 0.000001000.00000 51 D5 -0.01086 0.03753 0.000001000.00000 52 D6 -0.00918 0.08224 0.000001000.00000 53 D7 -0.00009 -0.06822 0.000001000.00000 54 D8 0.03919 0.08161 0.000001000.00000 55 D9 0.08780 -0.01524 0.000001000.00000 56 D10 -0.08781 -0.04004 0.000001000.00000 57 D11 -0.04854 0.10979 0.000001000.00000 58 D12 0.00007 0.01295 0.000001000.00000 59 D13 -0.03923 0.03050 0.000001000.00000 60 D14 0.00005 0.18033 0.000001000.00000 61 D15 0.04866 0.08349 0.000001000.00000 62 D16 0.06171 -0.06856 0.000001000.00000 63 D17 0.05396 -0.14844 0.000001000.00000 64 D18 -0.01087 0.18933 0.000001000.00000 65 D19 0.06338 -0.11160 0.000001000.00000 66 D20 0.05563 -0.19148 0.000001000.00000 67 D21 -0.00920 0.14629 0.000001000.00000 68 D22 0.00008 -0.10834 0.000001000.00000 69 D23 0.03923 -0.00631 0.000001000.00000 70 D24 0.08780 -0.08142 0.000001000.00000 71 D25 -0.08776 -0.04016 0.000001000.00000 72 D26 -0.04861 0.06187 0.000001000.00000 73 D27 -0.00005 -0.01323 0.000001000.00000 74 D28 -0.03916 0.02380 0.000001000.00000 75 D29 -0.00001 0.12583 0.000001000.00000 76 D30 0.04855 0.05072 0.000001000.00000 77 D31 -0.06170 -0.14358 0.000001000.00000 78 D32 -0.06339 -0.14276 0.000001000.00000 79 D33 0.01084 0.07738 0.000001000.00000 80 D34 0.00915 0.07820 0.000001000.00000 81 D35 -0.05395 -0.22601 0.000001000.00000 82 D36 -0.05563 -0.22519 0.000001000.00000 83 D37 -0.06173 -0.09181 0.000001000.00000 84 D38 0.01081 0.19401 0.000001000.00000 85 D39 -0.05403 -0.13215 0.000001000.00000 86 D40 -0.06337 -0.08604 0.000001000.00000 87 D41 0.00917 0.19978 0.000001000.00000 88 D42 -0.05567 -0.12639 0.000001000.00000 RFO step: Lambda0=2.848434406D-08 Lambda=-9.11594762D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00158225 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62520 0.00008 0.00000 0.00005 0.00005 2.62525 R2 5.94643 0.00000 0.00000 -0.00021 -0.00021 5.94622 R3 2.03335 0.00000 0.00000 -0.00005 -0.00005 2.03331 R4 2.03002 0.00000 0.00000 0.00001 0.00001 2.03003 R5 2.62520 0.00000 0.00000 -0.00002 -0.00002 2.62518 R6 2.03309 0.00000 0.00000 -0.00001 -0.00001 2.03308 R7 5.94656 0.00001 0.00000 0.00005 0.00005 5.94661 R8 2.03332 0.00000 0.00000 0.00001 0.00001 2.03332 R9 2.02999 0.00000 0.00000 0.00001 0.00001 2.03000 R10 2.62539 0.00002 0.00000 -0.00009 -0.00009 2.62530 R11 2.02998 0.00002 0.00000 0.00009 0.00009 2.03007 R12 2.03333 0.00000 0.00000 -0.00003 -0.00003 2.03331 R13 2.62542 -0.00010 0.00000 -0.00026 -0.00026 2.62516 R14 2.03301 0.00001 0.00000 0.00007 0.00007 2.03309 R15 2.03003 0.00000 0.00000 -0.00002 -0.00002 2.03001 R16 2.03333 -0.00001 0.00000 -0.00005 -0.00005 2.03328 A1 1.00737 0.00004 0.00000 0.00059 0.00059 1.00796 A2 2.07668 -0.00001 0.00000 0.00041 0.00041 2.07709 A3 2.07503 -0.00001 0.00000 -0.00034 -0.00034 2.07469 A4 2.45296 0.00002 0.00000 0.00162 0.00162 2.45458 A5 1.69603 -0.00004 0.00000 -0.00208 -0.00208 1.69395 A6 1.98651 0.00001 0.00000 0.00008 0.00008 1.98659 A7 2.10345 -0.00001 0.00000 -0.00033 -0.00032 2.10313 A8 2.06270 0.00000 0.00000 0.00018 0.00018 2.06288 A9 2.06259 0.00001 0.00000 0.00017 0.00016 2.06275 A10 1.00783 -0.00001 0.00000 -0.00021 -0.00022 1.00762 A11 2.07697 0.00002 0.00000 -0.00017 -0.00017 2.07680 A12 2.07501 -0.00001 0.00000 -0.00005 -0.00005 2.07496 A13 2.45473 0.00002 0.00000 -0.00073 -0.00073 2.45400 A14 1.69345 0.00000 0.00000 0.00120 0.00120 1.69465 A15 1.98679 -0.00001 0.00000 -0.00013 -0.00013 1.98666 A16 1.00767 0.00002 0.00000 0.00041 0.00041 1.00807 A17 1.69540 0.00000 0.00000 -0.00135 -0.00135 1.69405 A18 2.45320 0.00001 0.00000 0.00143 0.00143 2.45463 A19 2.07457 0.00002 0.00000 0.00016 0.00016 2.07473 A20 2.07725 -0.00002 0.00000 -0.00004 -0.00004 2.07721 A21 1.98650 0.00000 0.00000 -0.00015 -0.00015 1.98635 A22 2.10289 0.00000 0.00000 0.00012 0.00012 2.10301 A23 2.06304 0.00000 0.00000 0.00001 0.00001 2.06305 A24 2.06307 0.00000 0.00000 -0.00016 -0.00016 2.06291 A25 1.00815 -0.00002 0.00000 -0.00032 -0.00032 1.00783 A26 1.69234 0.00004 0.00000 0.00192 0.00192 1.69426 A27 2.45602 -0.00003 0.00000 -0.00194 -0.00194 2.45408 A28 2.07438 0.00002 0.00000 0.00056 0.00056 2.07494 A29 2.07778 -0.00001 0.00000 -0.00071 -0.00072 2.07706 A30 1.98642 0.00000 0.00000 0.00019 0.00019 1.98661 D1 0.76400 -0.00001 0.00000 -0.00076 -0.00076 0.76324 D2 -2.02288 -0.00001 0.00000 -0.00086 -0.00086 -2.02374 D3 3.10196 0.00002 0.00000 0.00112 0.00112 3.10308 D4 0.31508 0.00002 0.00000 0.00102 0.00102 0.31610 D5 -0.62596 0.00001 0.00000 0.00142 0.00142 -0.62454 D6 2.87035 0.00001 0.00000 0.00132 0.00132 2.87166 D7 -3.14004 0.00001 0.00000 -0.00210 -0.00210 3.14105 D8 1.05138 0.00001 0.00000 -0.00159 -0.00159 1.04979 D9 -1.43317 -0.00002 0.00000 -0.00274 -0.00274 -1.43591 D10 1.43755 -0.00001 0.00000 -0.00268 -0.00268 1.43487 D11 -0.65422 -0.00001 0.00000 -0.00216 -0.00216 -0.65638 D12 -3.13877 -0.00003 0.00000 -0.00331 -0.00331 3.14110 D13 -1.04974 0.00001 0.00000 -0.00128 -0.00128 -1.05102 D14 -3.14150 0.00001 0.00000 -0.00076 -0.00076 3.14092 D15 0.65713 -0.00001 0.00000 -0.00191 -0.00191 0.65522 D16 -0.76289 0.00002 0.00000 -0.00059 -0.00059 -0.76348 D17 -3.10294 0.00001 0.00000 0.00026 0.00026 -3.10268 D18 0.62388 0.00002 0.00000 0.00093 0.00093 0.62481 D19 2.02401 0.00002 0.00000 -0.00049 -0.00049 2.02352 D20 -0.31604 0.00000 0.00000 0.00037 0.00037 -0.31567 D21 -2.87241 0.00002 0.00000 0.00104 0.00104 -2.87137 D22 -3.14024 -0.00002 0.00000 -0.00169 -0.00169 3.14126 D23 -1.05015 0.00000 0.00000 -0.00069 -0.00069 -1.05084 D24 1.43619 0.00000 0.00000 -0.00142 -0.00142 1.43477 D25 -1.43448 -0.00001 0.00000 -0.00186 -0.00186 -1.43634 D26 0.65562 0.00001 0.00000 -0.00087 -0.00087 0.65475 D27 -3.14123 0.00001 0.00000 -0.00159 -0.00159 3.14036 D28 1.05107 -0.00001 0.00000 -0.00089 -0.00089 1.05018 D29 3.14117 0.00001 0.00000 0.00011 0.00011 3.14127 D30 -0.65568 0.00001 0.00000 -0.00062 -0.00062 -0.65630 D31 0.76366 0.00001 0.00000 -0.00071 -0.00071 0.76295 D32 -2.02413 0.00002 0.00000 -0.00060 -0.00060 -2.02473 D33 -0.62598 0.00002 0.00000 0.00098 0.00098 -0.62500 D34 2.86941 0.00003 0.00000 0.00109 0.00109 2.87050 D35 3.10176 0.00003 0.00000 0.00107 0.00107 3.10283 D36 0.31396 0.00004 0.00000 0.00118 0.00118 0.31515 D37 -0.76258 0.00000 0.00000 -0.00068 -0.00068 -0.76326 D38 0.62336 0.00002 0.00000 0.00131 0.00131 0.62467 D39 -3.10394 0.00004 0.00000 0.00145 0.00145 -3.10249 D40 2.02521 -0.00001 0.00000 -0.00075 -0.00075 2.02446 D41 -2.87203 0.00002 0.00000 0.00123 0.00123 -2.87080 D42 -0.31614 0.00003 0.00000 0.00137 0.00137 -0.31477 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.005797 0.001800 NO RMS Displacement 0.001582 0.001200 NO Predicted change in Energy=-4.419357D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.855495 1.028730 0.634010 2 6 0 -1.232279 0.461679 -0.576950 3 6 0 -2.191610 1.073603 -1.373867 4 6 0 -2.528160 0.789863 1.742003 5 6 0 -3.487709 1.402271 0.945614 6 6 0 -3.864601 0.835847 -0.265551 7 1 0 -0.136569 0.516144 1.248935 8 1 0 -0.809923 2.099049 0.713680 9 1 0 -1.035719 -0.584761 -0.731226 10 1 0 -2.491497 0.594824 -2.289612 11 1 0 -2.225468 2.146555 -1.413840 12 1 0 -2.494568 -0.283160 1.781300 13 1 0 -2.227935 1.267691 2.658123 14 1 0 -3.684945 2.448458 1.100763 15 1 0 -3.910287 -0.234399 -0.346001 16 1 0 -4.583232 1.348979 -0.880340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389222 0.000000 3 C 2.412216 1.389187 0.000000 4 C 2.020523 2.676668 3.146811 0.000000 5 C 2.676786 2.879216 2.677292 1.389249 0.000000 6 C 3.146607 2.676955 2.020839 2.412149 1.389175 7 H 1.075979 2.130119 3.378319 2.457182 3.479564 8 H 1.074247 2.127226 2.705263 2.392437 2.776659 9 H 2.121250 1.075859 2.121142 3.199035 3.573842 10 H 3.378216 2.129922 1.075988 4.036496 3.480100 11 H 2.705560 2.127350 1.074231 3.448417 2.777452 12 H 2.392465 2.776599 3.447850 1.074267 2.127294 13 H 2.457178 3.479466 4.036822 1.075979 2.130218 14 H 3.199887 3.574575 3.200636 2.121386 1.075863 15 H 3.447850 2.776614 2.391909 2.705392 2.127329 16 H 4.036316 3.479689 2.457490 3.378256 2.130052 6 7 8 9 10 6 C 0.000000 7 H 4.036595 0.000000 8 H 3.447554 1.801525 0.000000 9 H 3.199617 2.437519 3.056398 0.000000 10 H 2.457707 4.251257 3.756347 2.437063 0.000000 11 H 2.392338 3.756609 2.555849 3.056396 1.801560 12 H 2.705322 2.546066 3.106889 2.920957 4.164516 13 H 3.378318 2.631433 2.546129 4.042355 5.000229 14 H 2.121228 4.043113 2.921930 4.424364 4.044121 15 H 1.074237 4.165103 4.022457 2.921351 2.545230 16 H 1.075965 5.000024 4.164297 4.043072 2.632518 11 12 13 14 15 11 H 0.000000 12 H 4.023040 0.000000 13 H 4.165728 1.801401 0.000000 14 H 2.923089 3.056447 2.437716 0.000000 15 H 3.106097 2.555787 3.756506 3.056407 0.000000 16 H 2.545546 3.756425 4.251441 2.437323 1.801516 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 0.975572 -1.207202 0.257095 2 6 0 1.412494 -0.001784 -0.277700 3 6 0 0.978833 1.205013 0.256549 4 6 0 -0.978451 -1.204908 -0.257008 5 6 0 -1.412651 0.001580 0.277661 6 6 0 -0.975790 1.207240 -0.256515 7 1 0 1.298250 -2.127337 -0.197835 8 1 0 0.821095 -1.278399 1.317790 9 1 0 1.803964 -0.002465 -1.279810 10 1 0 1.303848 2.123917 -0.199226 11 1 0 0.824708 1.277447 1.317195 12 1 0 -0.824161 -1.276634 -1.317715 13 1 0 -1.303263 -2.124330 0.197844 14 1 0 -1.805123 0.001905 1.279383 15 1 0 -0.820986 1.279151 -1.317104 16 1 0 -1.298377 2.127109 0.198985 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911770 4.0330777 2.4715714 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 231.7587700445 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_QST2_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 0.000021 0.000556 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322369 A.U. after 8 cycles NFock= 8 Conv=0.45D-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 -0.000025976 0.000006133 0.000098642 2 6 -0.000038029 -0.000003003 -0.000036325 3 6 0.000032770 0.000005677 -0.000031490 4 6 0.000097689 -0.000024189 0.000030500 5 6 -0.000032737 0.000001877 -0.000027891 6 6 -0.000031401 -0.000035992 -0.000036194 7 1 0.000004312 0.000000486 0.000011403 8 1 0.000012188 -0.000007568 0.000001969 9 1 0.000020085 0.000010394 -0.000002143 10 1 -0.000042698 0.000017936 0.000000168 11 1 0.000016032 -0.000000728 -0.000002033 12 1 0.000004561 0.000018453 -0.000014650 13 1 -0.000008806 0.000016668 0.000008948 14 1 0.000031501 -0.000008794 -0.000006681 15 1 -0.000025432 0.000005374 0.000023330 16 1 -0.000014057 -0.000002726 -0.000017553 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098642 RMS 0.000028489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086224 RMS 0.000023799 Search for a saddle point. Step number 30 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 16 17 18 20 21 22 23 24 25 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12004 0.00715 0.00967 0.01598 0.01826 Eigenvalues --- 0.02280 0.02362 0.02673 0.02764 0.03135 Eigenvalues --- 0.03463 0.03968 0.05345 0.06557 0.07638 Eigenvalues --- 0.08388 0.08691 0.09518 0.10698 0.11960 Eigenvalues --- 0.12389 0.12842 0.15039 0.15126 0.16507 Eigenvalues --- 0.16757 0.18283 0.30742 0.36036 0.36044 Eigenvalues --- 0.36052 0.36063 0.36069 0.36073 0.36091 Eigenvalues --- 0.36143 0.36370 0.36452 0.43606 0.44702 Eigenvalues --- 0.49013 0.561691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: D36 D35 D3 A10 A25 1 0.24003 0.23680 0.23151 -0.23113 -0.21124 A16 A1 D41 D20 D4 1 0.20562 0.20102 -0.19455 0.19337 0.18728 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 0.03255 0.13396 0.00009 -0.12004 2 R2 -0.65879 -0.04991 0.00001 0.00715 3 R3 0.00172 0.00600 0.00000 0.00967 4 R4 0.00143 0.00247 -0.00002 0.01598 5 R5 -0.03254 -0.13850 0.00002 0.01826 6 R6 0.00000 -0.00385 0.00001 0.02280 7 R7 0.65882 0.02188 -0.00001 0.02362 8 R8 -0.00172 -0.00210 0.00000 0.02673 9 R9 -0.00143 -0.00851 0.00002 0.02764 10 R10 -0.03254 0.12826 -0.00002 0.03135 11 R11 -0.00143 0.00418 0.00001 0.03463 12 R12 -0.00172 0.00696 -0.00002 0.03968 13 R13 0.03253 -0.13279 0.00001 0.05345 14 R14 0.00000 -0.00288 0.00003 0.06557 15 R15 0.00143 -0.00828 0.00003 0.07638 16 R16 0.00172 -0.00131 0.00000 0.08388 17 A1 0.07335 0.20102 0.00000 0.08691 18 A2 -0.00254 -0.12227 -0.00001 0.09518 19 A3 -0.01439 -0.01810 -0.00002 0.10698 20 A4 -0.01711 -0.01336 0.00001 0.11960 21 A5 0.00893 0.04084 0.00000 0.12389 22 A6 -0.01565 -0.00290 -0.00001 0.12842 23 A7 -0.00001 -0.02516 -0.00001 0.15039 24 A8 0.00845 0.01391 0.00002 0.15126 25 A9 -0.00844 0.02375 0.00008 0.16507 26 A10 -0.07334 -0.23113 0.00002 0.16757 27 A11 0.00250 0.11755 0.00007 0.18283 28 A12 0.01441 0.03808 0.00004 0.30742 29 A13 0.01709 -0.00437 0.00000 0.36036 30 A14 -0.00893 -0.04618 -0.00001 0.36044 31 A15 0.01565 0.02091 0.00000 0.36052 32 A16 -0.07333 0.20562 0.00000 0.36063 33 A17 -0.00893 0.03996 0.00000 0.36069 34 A18 0.01712 0.01795 0.00000 0.36073 35 A19 0.01440 -0.02014 0.00001 0.36091 36 A20 0.00252 -0.12223 0.00002 0.36143 37 A21 0.01565 -0.02045 0.00000 0.36370 38 A22 0.00001 -0.01873 -0.00002 0.36452 39 A23 -0.00843 -0.00845 0.00002 0.43606 40 A24 0.00842 0.02456 0.00002 0.44702 41 A25 0.07334 -0.21124 0.00014 0.49013 42 A26 0.00892 -0.07057 0.00002 0.56169 43 A27 -0.01711 0.01603 0.000001000.00000 44 A28 -0.01439 0.04415 0.000001000.00000 45 A29 -0.00249 0.11306 0.000001000.00000 46 A30 -0.01565 0.01727 0.000001000.00000 47 D1 0.06172 0.17335 0.000001000.00000 48 D2 0.06339 0.12912 0.000001000.00000 49 D3 0.05398 0.23151 0.000001000.00000 50 D4 0.05564 0.18728 0.000001000.00000 51 D5 -0.01084 -0.03196 0.000001000.00000 52 D6 -0.00917 -0.07619 0.000001000.00000 53 D7 0.00001 0.05544 0.000001000.00000 54 D8 0.03921 -0.09016 0.000001000.00000 55 D9 0.08780 -0.00762 0.000001000.00000 56 D10 -0.08780 0.02031 0.000001000.00000 57 D11 -0.04861 -0.12530 0.000001000.00000 58 D12 -0.00002 -0.04276 0.000001000.00000 59 D13 -0.03920 -0.03711 0.000001000.00000 60 D14 0.00000 -0.18271 0.000001000.00000 61 D15 0.04859 -0.10018 0.000001000.00000 62 D16 0.06172 0.06854 0.000001000.00000 63 D17 0.05394 0.15109 0.000001000.00000 64 D18 -0.01086 -0.17933 0.000001000.00000 65 D19 0.06340 0.11082 0.000001000.00000 66 D20 0.05562 0.19337 0.000001000.00000 67 D21 -0.00918 -0.13705 0.000001000.00000 68 D22 -0.00001 0.09672 0.000001000.00000 69 D23 0.03920 0.00134 0.000001000.00000 70 D24 0.08780 0.07097 0.000001000.00000 71 D25 -0.08780 0.02791 0.000001000.00000 72 D26 -0.04859 -0.06747 0.000001000.00000 73 D27 0.00002 0.00216 0.000001000.00000 74 D28 -0.03921 -0.02983 0.000001000.00000 75 D29 0.00000 -0.12521 0.000001000.00000 76 D30 0.04861 -0.05558 0.000001000.00000 77 D31 -0.06170 0.14052 0.000001000.00000 78 D32 -0.06337 0.14375 0.000001000.00000 79 D33 0.01085 -0.06819 0.000001000.00000 80 D34 0.00918 -0.06496 0.000001000.00000 81 D35 -0.05397 0.23680 0.000001000.00000 82 D36 -0.05564 0.24003 0.000001000.00000 83 D37 -0.06172 0.08741 0.000001000.00000 84 D38 0.01084 -0.18478 0.000001000.00000 85 D39 -0.05397 0.14096 0.000001000.00000 86 D40 -0.06339 0.07765 0.000001000.00000 87 D41 0.00918 -0.19455 0.000001000.00000 88 D42 -0.05563 0.13119 0.000001000.00000 RFO step: Lambda0=7.307612135D-08 Lambda=-2.74194747D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037517 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62525 0.00008 0.00000 0.00006 0.00006 2.62531 R2 5.94622 0.00000 0.00000 0.00043 0.00043 5.94666 R3 2.03331 0.00001 0.00000 0.00002 0.00002 2.03332 R4 2.03003 -0.00001 0.00000 -0.00002 -0.00002 2.03001 R5 2.62518 0.00002 0.00000 0.00022 0.00022 2.62540 R6 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R7 5.94661 -0.00002 0.00000 -0.00022 -0.00022 5.94639 R8 2.03332 0.00000 0.00000 0.00002 0.00002 2.03334 R9 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R10 2.62530 0.00007 0.00000 0.00000 0.00000 2.62530 R11 2.03007 -0.00002 0.00000 -0.00006 -0.00006 2.03001 R12 2.03331 0.00001 0.00000 0.00003 0.00003 2.03334 R13 2.62516 0.00004 0.00000 0.00025 0.00025 2.62541 R14 2.03309 -0.00002 0.00000 -0.00004 -0.00004 2.03305 R15 2.03001 -0.00001 0.00000 0.00000 0.00000 2.03001 R16 2.03328 0.00002 0.00000 0.00005 0.00005 2.03333 A1 1.00796 0.00001 0.00000 -0.00026 -0.00026 1.00770 A2 2.07709 0.00000 0.00000 0.00007 0.00007 2.07716 A3 2.07469 0.00000 0.00000 -0.00001 -0.00001 2.07468 A4 2.45458 -0.00001 0.00000 -0.00028 -0.00028 2.45429 A5 1.69395 0.00001 0.00000 0.00035 0.00035 1.69430 A6 1.98659 0.00000 0.00000 -0.00001 -0.00001 1.98658 A7 2.10313 0.00000 0.00000 0.00008 0.00008 2.10321 A8 2.06288 -0.00002 0.00000 -0.00006 -0.00006 2.06282 A9 2.06275 0.00001 0.00000 0.00007 0.00007 2.06283 A10 1.00762 -0.00007 0.00000 0.00009 0.00009 1.00770 A11 2.07680 0.00005 0.00000 0.00021 0.00021 2.07702 A12 2.07496 -0.00001 0.00000 -0.00021 -0.00021 2.07475 A13 2.45400 0.00002 0.00000 0.00030 0.00030 2.45430 A14 1.69465 0.00001 0.00000 -0.00015 -0.00015 1.69450 A15 1.98666 -0.00002 0.00000 -0.00014 -0.00014 1.98652 A16 1.00807 0.00000 0.00000 -0.00028 -0.00028 1.00779 A17 1.69405 0.00001 0.00000 0.00017 0.00017 1.69422 A18 2.45463 -0.00002 0.00000 -0.00019 -0.00019 2.45444 A19 2.07473 -0.00001 0.00000 0.00000 0.00000 2.07473 A20 2.07721 0.00000 0.00000 0.00003 0.00003 2.07724 A21 1.98635 0.00001 0.00000 0.00009 0.00009 1.98644 A22 2.10301 0.00002 0.00000 0.00018 0.00018 2.10319 A23 2.06305 -0.00003 0.00000 -0.00022 -0.00022 2.06283 A24 2.06291 0.00001 0.00000 -0.00006 -0.00006 2.06285 A25 1.00783 -0.00009 0.00000 -0.00011 -0.00011 1.00773 A26 1.69426 0.00003 0.00000 0.00008 0.00008 1.69434 A27 2.45408 0.00002 0.00000 0.00028 0.00028 2.45435 A28 2.07494 -0.00001 0.00000 -0.00027 -0.00027 2.07467 A29 2.07706 0.00005 0.00000 -0.00002 -0.00002 2.07704 A30 1.98661 -0.00003 0.00000 -0.00001 -0.00001 1.98660 D1 0.76324 0.00002 0.00000 0.00002 0.00002 0.76326 D2 -2.02374 0.00002 0.00000 -0.00027 -0.00027 -2.02401 D3 3.10308 0.00000 0.00000 -0.00038 -0.00038 3.10270 D4 0.31610 0.00000 0.00000 -0.00068 -0.00068 0.31542 D5 -0.62454 -0.00001 0.00000 -0.00028 -0.00028 -0.62483 D6 2.87166 -0.00001 0.00000 -0.00058 -0.00058 2.87108 D7 3.14105 0.00002 0.00000 0.00043 0.00043 3.14147 D8 1.04979 0.00003 0.00000 0.00078 0.00078 1.05057 D9 -1.43591 0.00000 0.00000 0.00014 0.00014 -1.43577 D10 1.43487 0.00000 0.00000 0.00047 0.00047 1.43534 D11 -0.65638 0.00001 0.00000 0.00082 0.00082 -0.65556 D12 3.14110 -0.00002 0.00000 0.00018 0.00018 3.14128 D13 -1.05102 0.00000 0.00000 0.00024 0.00024 -1.05077 D14 3.14092 0.00002 0.00000 0.00059 0.00059 3.14151 D15 0.65522 -0.00002 0.00000 -0.00004 -0.00004 0.65517 D16 -0.76348 0.00003 0.00000 0.00015 0.00015 -0.76333 D17 -3.10268 0.00003 0.00000 -0.00014 -0.00014 -3.10282 D18 0.62481 0.00000 0.00000 0.00017 0.00017 0.62498 D19 2.02352 0.00002 0.00000 0.00042 0.00042 2.02395 D20 -0.31567 0.00003 0.00000 0.00013 0.00013 -0.31554 D21 -2.87137 -0.00001 0.00000 0.00044 0.00044 -2.87093 D22 3.14126 0.00001 0.00000 0.00033 0.00033 3.14159 D23 -1.05084 0.00000 0.00000 0.00028 0.00028 -1.05056 D24 1.43477 0.00000 0.00000 0.00052 0.00052 1.43529 D25 -1.43634 0.00001 0.00000 0.00064 0.00064 -1.43569 D26 0.65475 0.00000 0.00000 0.00059 0.00059 0.65535 D27 3.14036 0.00000 0.00000 0.00083 0.00083 3.14119 D28 1.05018 0.00002 0.00000 0.00051 0.00051 1.05069 D29 3.14127 0.00000 0.00000 0.00046 0.00046 -3.14146 D30 -0.65630 0.00001 0.00000 0.00069 0.00069 -0.65561 D31 0.76295 0.00003 0.00000 0.00024 0.00024 0.76319 D32 -2.02473 0.00003 0.00000 0.00056 0.00056 -2.02417 D33 -0.62500 0.00001 0.00000 0.00020 0.00020 -0.62481 D34 2.87050 0.00002 0.00000 0.00052 0.00052 2.87102 D35 3.10283 0.00001 0.00000 -0.00004 -0.00004 3.10279 D36 0.31515 0.00001 0.00000 0.00028 0.00028 0.31543 D37 -0.76326 0.00002 0.00000 0.00005 0.00005 -0.76321 D38 0.62467 0.00000 0.00000 0.00028 0.00028 0.62495 D39 -3.10249 0.00002 0.00000 -0.00027 -0.00027 -3.10276 D40 2.02446 0.00001 0.00000 -0.00031 -0.00031 2.02415 D41 -2.87080 -0.00001 0.00000 -0.00007 -0.00007 -2.87088 D42 -0.31477 0.00001 0.00000 -0.00063 -0.00063 -0.31540 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001197 0.001800 YES RMS Displacement 0.000375 0.001200 YES Predicted change in Energy=-1.005576D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 1.3162 1.5088 -DE/DX = 0.0001 ! ! R2 R(1,6) 3.1466 5.9356 1.5532 -DE/DX = 0.0 ! ! R3 R(1,7) 1.076 1.0734 1.0855 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0742 1.0747 1.0847 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 1.5088 1.3162 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0759 1.0769 1.0769 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1468 1.5532 5.9356 -DE/DX = 0.0 ! ! R8 R(3,10) 1.076 1.0855 1.0734 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0742 1.0847 1.0747 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3892 1.5088 1.3162 -DE/DX = 0.0001 ! ! R11 R(4,12) 1.0743 1.0847 1.0747 -DE/DX = 0.0 ! ! R12 R(4,13) 1.076 1.0855 1.0734 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3892 1.3162 1.5088 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0759 1.0769 1.0769 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0742 1.0747 1.0847 -DE/DX = 0.0 ! ! R16 R(6,16) 1.076 1.0734 1.0855 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7518 29.3786 111.3427 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0082 121.8623 109.9689 -DE/DX = 0.0 ! ! A3 A(2,1,8) 118.8709 121.8246 109.9779 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.637 145.9652 108.3307 -DE/DX = 0.0 ! ! A5 A(6,1,8) 97.0563 95.2486 109.4043 -DE/DX = 0.0 ! ! A6 A(7,1,8) 113.8234 116.3127 107.7302 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5004 124.8019 124.8019 -DE/DX = 0.0 ! ! A8 A(1,2,9) 118.1942 119.6774 115.5122 -DE/DX = 0.0 ! ! A9 A(3,2,9) 118.1871 115.5122 119.6774 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7322 111.3427 29.3786 -DE/DX = -0.0001 ! ! A11 A(2,3,10) 118.992 109.9689 121.8623 -DE/DX = 0.0001 ! ! A12 A(2,3,11) 118.8866 109.9779 121.8246 -DE/DX = 0.0 ! ! A13 A(4,3,10) 140.6038 108.3307 145.9652 -DE/DX = 0.0 ! ! A14 A(4,3,11) 97.0961 109.4043 95.2486 -DE/DX = 0.0 ! ! A15 A(10,3,11) 113.8274 107.7302 116.3127 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7583 111.3427 29.3786 -DE/DX = 0.0 ! ! A17 A(3,4,12) 97.0618 109.4043 95.2486 -DE/DX = 0.0 ! ! A18 A(3,4,13) 140.6398 108.3307 145.9652 -DE/DX = 0.0 ! ! A19 A(5,4,12) 118.8735 109.9779 121.8246 -DE/DX = 0.0 ! ! A20 A(5,4,13) 119.0152 109.9689 121.8623 -DE/DX = 0.0 ! ! A21 A(12,4,13) 113.8097 107.7302 116.3127 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.4937 124.8019 124.8019 -DE/DX = 0.0 ! ! A23 A(4,5,14) 118.2043 115.5122 119.6774 -DE/DX = 0.0 ! ! A24 A(6,5,14) 118.1958 119.6774 115.5122 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7446 29.3786 111.3427 -DE/DX = -0.0001 ! ! A26 A(1,6,15) 97.074 95.2486 109.4043 -DE/DX = 0.0 ! ! A27 A(1,6,16) 140.6082 145.9652 108.3307 -DE/DX = 0.0 ! ! A28 A(5,6,15) 118.8854 121.8246 109.9779 -DE/DX = 0.0 ! ! A29 A(5,6,16) 119.007 121.8623 109.9689 -DE/DX = 0.0001 ! ! A30 A(15,6,16) 113.8245 116.3127 107.7302 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.7303 26.848 114.6261 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -115.952 -152.0407 -64.3041 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.7935 179.0888 -125.2923 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) 18.1112 0.2001 55.7775 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -35.7836 -1.1545 -6.8122 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) 164.5341 179.9568 174.2576 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 179.9687 -180.0 180.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) 60.1488 23.6161 58.2281 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) -82.2714 -135.0273 -58.955 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2121 135.0273 58.955 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) -37.6078 -21.3565 -62.8169 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) 179.972 -180.0 180.0 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) -60.2187 -23.6161 -58.2281 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) 179.9614 180.0 180.0 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) 37.5412 21.3565 62.8169 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7443 -114.6261 -26.848 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) -177.7703 125.2923 -179.0888 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) 35.7989 6.8122 1.1545 -DE/DX = 0.0 ! ! D19 D(9,2,3,4) 115.9394 64.3041 152.0407 -DE/DX = 0.0 ! ! D20 D(9,2,3,10) -18.0866 -55.7775 -0.2001 -DE/DX = 0.0 ! ! D21 D(9,2,3,11) -164.5174 -174.2576 -179.9568 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 179.9807 180.0 -180.0 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) -60.2087 -58.2281 -23.6161 -DE/DX = 0.0 ! ! D24 D(2,3,4,13) 82.2064 58.955 135.0273 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -82.2961 -58.955 -135.0273 -DE/DX = 0.0 ! ! D26 D(10,3,4,12) 37.5145 62.8169 21.3565 -DE/DX = 0.0 ! ! D27 D(10,3,4,13) 179.9296 180.0 180.0 -DE/DX = 0.0 ! ! D28 D(11,3,4,5) 60.171 58.2281 23.6161 -DE/DX = 0.0 ! ! D29 D(11,3,4,12) -180.0183 180.0 180.0 -DE/DX = 0.0 ! ! D30 D(11,3,4,13) -37.6032 -62.8169 -21.3565 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.7139 114.6261 26.848 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) -116.0086 -64.3041 -152.0407 -DE/DX = 0.0 ! ! D33 D(12,4,5,6) -35.81 -6.8122 -1.1545 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) 164.4675 174.2576 179.9568 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) 177.779 -125.2923 179.0888 -DE/DX = 0.0 ! ! D36 D(13,4,5,14) 18.0565 55.7775 0.2001 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.7314 -26.848 -114.6261 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) 35.791 1.1545 6.8122 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) -177.7595 -179.0888 125.2923 -DE/DX = 0.0 ! ! D40 D(14,5,6,1) 115.9928 152.0407 64.3041 -DE/DX = 0.0 ! ! D41 D(14,5,6,15) -164.4848 -179.9568 -174.2576 -DE/DX = 0.0 ! ! D42 D(14,5,6,16) -18.0353 -0.2001 -55.7775 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.855495 1.028730 0.634010 2 6 0 -1.232279 0.461679 -0.576950 3 6 0 -2.191610 1.073603 -1.373867 4 6 0 -2.528160 0.789863 1.742003 5 6 0 -3.487709 1.402271 0.945614 6 6 0 -3.864601 0.835847 -0.265551 7 1 0 -0.136569 0.516144 1.248935 8 1 0 -0.809923 2.099049 0.713680 9 1 0 -1.035719 -0.584761 -0.731226 10 1 0 -2.491497 0.594824 -2.289612 11 1 0 -2.225468 2.146555 -1.413840 12 1 0 -2.494568 -0.283160 1.781300 13 1 0 -2.227935 1.267691 2.658123 14 1 0 -3.684945 2.448458 1.100763 15 1 0 -3.910287 -0.234399 -0.346001 16 1 0 -4.583232 1.348979 -0.880340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389222 0.000000 3 C 2.412216 1.389187 0.000000 4 C 2.020523 2.676668 3.146811 0.000000 5 C 2.676786 2.879216 2.677292 1.389249 0.000000 6 C 3.146607 2.676955 2.020839 2.412149 1.389175 7 H 1.075979 2.130119 3.378319 2.457182 3.479564 8 H 1.074247 2.127226 2.705263 2.392437 2.776659 9 H 2.121250 1.075859 2.121142 3.199035 3.573842 10 H 3.378216 2.129922 1.075988 4.036496 3.480100 11 H 2.705560 2.127350 1.074231 3.448417 2.777452 12 H 2.392465 2.776599 3.447850 1.074267 2.127294 13 H 2.457178 3.479466 4.036822 1.075979 2.130218 14 H 3.199887 3.574575 3.200636 2.121386 1.075863 15 H 3.447850 2.776614 2.391909 2.705392 2.127329 16 H 4.036316 3.479689 2.457490 3.378256 2.130052 6 7 8 9 10 6 C 0.000000 7 H 4.036595 0.000000 8 H 3.447554 1.801525 0.000000 9 H 3.199617 2.437519 3.056398 0.000000 10 H 2.457707 4.251257 3.756347 2.437063 0.000000 11 H 2.392338 3.756609 2.555849 3.056396 1.801560 12 H 2.705322 2.546066 3.106889 2.920957 4.164516 13 H 3.378318 2.631433 2.546129 4.042355 5.000229 14 H 2.121228 4.043113 2.921930 4.424364 4.044121 15 H 1.074237 4.165103 4.022457 2.921351 2.545230 16 H 1.075965 5.000024 4.164297 4.043072 2.632518 11 12 13 14 15 11 H 0.000000 12 H 4.023040 0.000000 13 H 4.165728 1.801401 0.000000 14 H 2.923089 3.056447 2.437716 0.000000 15 H 3.106097 2.555787 3.756506 3.056407 0.000000 16 H 2.545546 3.756425 4.251441 2.437323 1.801516 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 0.975572 -1.207202 0.257095 2 6 0 1.412494 -0.001784 -0.277700 3 6 0 0.978833 1.205013 0.256549 4 6 0 -0.978451 -1.204908 -0.257008 5 6 0 -1.412651 0.001580 0.277661 6 6 0 -0.975790 1.207240 -0.256515 7 1 0 1.298250 -2.127337 -0.197835 8 1 0 0.821095 -1.278399 1.317790 9 1 0 1.803964 -0.002465 -1.279810 10 1 0 1.303848 2.123917 -0.199226 11 1 0 0.824708 1.277447 1.317195 12 1 0 -0.824161 -1.276634 -1.317715 13 1 0 -1.303263 -2.124330 0.197844 14 1 0 -1.805123 0.001905 1.279383 15 1 0 -0.820986 1.279151 -1.317104 16 1 0 -1.298377 2.127109 0.198985 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911770 4.0330777 2.4715714 ********************************************************************** 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 -- -11.17061 -11.16999 -11.16990 -11.16969 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03229 -0.95520 -0.87204 Alpha occ. eigenvalues -- -0.76458 -0.74765 -0.65472 -0.63084 -0.60683 Alpha occ. eigenvalues -- -0.57224 -0.52885 -0.50794 -0.50751 -0.50298 Alpha occ. eigenvalues -- -0.47904 -0.33704 -0.28110 Alpha virt. eigenvalues -- 0.14418 0.20670 0.28002 0.28801 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33094 0.34108 0.37757 0.38024 Alpha virt. eigenvalues -- 0.38457 0.38825 0.41868 0.53029 0.53985 Alpha virt. eigenvalues -- 0.57313 0.57358 0.88004 0.88843 0.89368 Alpha virt. eigenvalues -- 0.93595 0.97945 0.98267 1.06957 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09165 1.12135 1.14690 1.20025 Alpha virt. eigenvalues -- 1.26120 1.28957 1.29579 1.31547 1.33178 Alpha virt. eigenvalues -- 1.34294 1.38372 1.40628 1.41955 1.43381 Alpha virt. eigenvalues -- 1.45973 1.48861 1.61267 1.62738 1.67692 Alpha virt. eigenvalues -- 1.77721 1.95830 2.00051 2.28239 2.30801 Alpha virt. eigenvalues -- 2.75416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373108 0.438329 -0.112878 0.093472 -0.055802 -0.018456 2 C 0.438329 5.303743 0.438544 -0.055812 -0.052610 -0.055767 3 C -0.112878 0.438544 5.373083 -0.018450 -0.055716 0.093177 4 C 0.093472 -0.055812 -0.018450 5.373037 0.438345 -0.112900 5 C -0.055802 -0.052610 -0.055716 0.438345 5.303731 0.438550 6 C -0.018456 -0.055767 0.093177 -0.112900 0.438550 5.373024 7 H 0.387650 -0.044485 0.003387 -0.010557 0.001082 0.000187 8 H 0.397085 -0.049741 0.000552 -0.020987 -0.006381 0.000462 9 H -0.042375 0.407695 -0.042387 0.000215 0.000011 0.000218 10 H 0.003389 -0.044527 0.387662 0.000187 0.001081 -0.010524 11 H 0.000552 -0.049715 0.397089 0.000461 -0.006376 -0.020981 12 H -0.020998 -0.006394 0.000460 0.397093 -0.049739 0.000555 13 H -0.010553 0.001083 0.000187 0.387639 -0.044471 0.003386 14 H 0.000215 0.000009 0.000216 -0.042342 0.407694 -0.042363 15 H 0.000461 -0.006398 -0.021019 0.000559 -0.049730 0.397109 16 H 0.000187 0.001082 -0.010528 0.003387 -0.044501 0.387660 7 8 9 10 11 12 1 C 0.387650 0.397085 -0.042375 0.003389 0.000552 -0.020998 2 C -0.044485 -0.049741 0.407695 -0.044527 -0.049715 -0.006394 3 C 0.003387 0.000552 -0.042387 0.387662 0.397089 0.000460 4 C -0.010557 -0.020987 0.000215 0.000187 0.000461 0.397093 5 C 0.001082 -0.006381 0.000011 0.001081 -0.006376 -0.049739 6 C 0.000187 0.000462 0.000218 -0.010524 -0.020981 0.000555 7 H 0.471744 -0.024066 -0.002377 -0.000062 -0.000042 -0.000561 8 H -0.024066 0.474376 0.002274 -0.000042 0.001855 0.000958 9 H -0.002377 0.002274 0.468736 -0.002381 0.002274 0.000399 10 H -0.000062 -0.000042 -0.002381 0.471796 -0.024071 -0.000011 11 H -0.000042 0.001855 0.002274 -0.024071 0.474330 -0.000005 12 H -0.000561 0.000958 0.000399 -0.000011 -0.000005 0.474416 13 H -0.000292 -0.000561 -0.000016 0.000000 -0.000011 -0.024084 14 H -0.000016 0.000397 0.000004 -0.000016 0.000396 0.002273 15 H -0.000011 -0.000005 0.000398 -0.000564 0.000959 0.001855 16 H 0.000000 -0.000011 -0.000016 -0.000291 -0.000564 -0.000042 13 14 15 16 1 C -0.010553 0.000215 0.000461 0.000187 2 C 0.001083 0.000009 -0.006398 0.001082 3 C 0.000187 0.000216 -0.021019 -0.010528 4 C 0.387639 -0.042342 0.000559 0.003387 5 C -0.044471 0.407694 -0.049730 -0.044501 6 C 0.003386 -0.042363 0.397109 0.387660 7 H -0.000292 -0.000016 -0.000011 0.000000 8 H -0.000561 0.000397 -0.000005 -0.000011 9 H -0.000016 0.000004 0.000398 -0.000016 10 H 0.000000 -0.000016 -0.000564 -0.000291 11 H -0.000011 0.000396 0.000959 -0.000564 12 H -0.024084 0.002273 0.001855 -0.000042 13 H 0.471766 -0.002377 -0.000042 -0.000062 14 H -0.002377 0.468651 0.002273 -0.002378 15 H -0.000042 0.002273 0.474368 -0.024072 16 H -0.000062 -0.002378 -0.024072 0.471762 Mulliken charges: 1 1 C -0.433386 2 C -0.225038 3 C -0.433377 4 C -0.433347 5 C -0.225169 6 C -0.433337 7 H 0.218421 8 H 0.223835 9 H 0.207329 10 H 0.218375 11 H 0.223849 12 H 0.223826 13 H 0.218408 14 H 0.207364 15 H 0.223859 16 H 0.218387 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008870 2 C -0.017709 3 C 0.008847 4 C 0.008888 5 C -0.017804 6 C 0.008909 Electronic spatial extent (au): = 569.8986 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0005 Z= -0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3726 YY= -35.6435 ZZ= -36.8761 XY= 0.0112 XZ= -2.0270 YZ= 0.0029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4085 YY= 3.3205 ZZ= 2.0880 XY= 0.0112 XZ= -2.0270 YZ= 0.0029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0065 YYY= -0.0043 ZZZ= -0.0007 XYY= 0.0014 XXY= -0.0020 XXZ= 0.0052 XZZ= 0.0011 YZZ= 0.0024 YYZ= -0.0004 XYZ= -0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6859 YYYY= -308.1931 ZZZZ= -86.4971 XXXY= 0.0758 XXXZ= -13.2472 YYYX= 0.0229 YYYZ= 0.0163 ZZZX= -2.6581 ZZZY= 0.0049 XXYY= -111.4824 XXZZ= -73.4713 YYZZ= -68.8199 XXYZ= 0.0078 YYXZ= -4.0266 ZZXY= 0.0045 N-N= 2.317587700445D+02 E-N=-1.001858760250D+03 KE= 2.312271055069D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RHF|3-21G|C6H10|KK2311|28-Nov-2013| 0||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required||0, 1|C,-0.8554947158,1.0287295464,0.6340102835|C,-1.2322792006,0.46167907 7,-0.5769503941|C,-2.1916097377,1.0736026861,-1.3738669194|C,-2.528159 9592,0.7898628563,1.74200251|C,-3.4877094478,1.4022711664,0.9456144295 |C,-3.8646006403,0.835846555,-0.2655513812|H,-0.1365694659,0.516143869 8,1.2489353188|H,-0.8099229482,2.0990487374,0.7136795507|H,-1.03571901 99,-0.5847610121,-0.731225555|H,-2.4914970517,0.5948239413,-2.28961173 73|H,-2.2254676055,2.1465553598,-1.4138404372|H,-2.4945675948,-0.28315 96569,1.781300307|H,-2.2279346706,1.2676906558,2.6581225425|H,-3.68494 52285,2.4484581792,1.1007627292|H,-3.9102868666,-0.2343988802,-0.34600 09043|H,-4.5832321569,1.3489789986,-0.8803400725||Version=EM64W-G09Rev D.01|State=1-A|HF=-231.6193224|RMSD=4.464e-009|RMSF=2.849e-005|Dipole= 0.0000994,-0.000028,0.0001687|Quadrupole=-2.2533601,1.85884,0.3945201, -0.5773771,3.1294396,0.370196|PG=C01 [X(C6H10)]||@ You don't have to suffer to be a poet. Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 0 days 0 hours 2 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 13:44:06 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_QST2_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8554947158,1.0287295464,0.6340102835 C,0,-1.2322792006,0.461679077,-0.5769503941 C,0,-2.1916097377,1.0736026861,-1.3738669194 C,0,-2.5281599592,0.7898628563,1.74200251 C,0,-3.4877094478,1.4022711664,0.9456144295 C,0,-3.8646006403,0.835846555,-0.2655513812 H,0,-0.1365694659,0.5161438698,1.2489353188 H,0,-0.8099229482,2.0990487374,0.7136795507 H,0,-1.0357190199,-0.5847610121,-0.731225555 H,0,-2.4914970517,0.5948239413,-2.2896117373 H,0,-2.2254676055,2.1465553598,-1.4138404372 H,0,-2.4945675948,-0.2831596569,1.781300307 H,0,-2.2279346706,1.2676906558,2.6581225425 H,0,-3.6849452285,2.4484581792,1.1007627292 H,0,-3.9102868666,-0.2343988802,-0.3460009043 H,0,-4.5832321569,1.3489789986,-0.8803400725 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(1,8) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3892 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(3,4) 3.1468 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.076 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3892 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.076 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0759 calculate D2E/DX2 analytically ! ! R15 R(6,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 57.7518 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.0082 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 118.8709 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 140.637 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 97.0563 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 113.8234 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.5004 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 118.1942 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 118.1871 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 57.7322 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 118.992 calculate D2E/DX2 analytically ! ! A12 A(2,3,11) 118.8866 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 140.6038 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 97.0961 calculate D2E/DX2 analytically ! ! A15 A(10,3,11) 113.8274 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 57.7583 calculate D2E/DX2 analytically ! ! A17 A(3,4,12) 97.0618 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 140.6398 calculate D2E/DX2 analytically ! ! A19 A(5,4,12) 118.8735 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 119.0152 calculate D2E/DX2 analytically ! ! A21 A(12,4,13) 113.8097 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 120.4937 calculate D2E/DX2 analytically ! ! A23 A(4,5,14) 118.2043 calculate D2E/DX2 analytically ! ! A24 A(6,5,14) 118.1958 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 57.7446 calculate D2E/DX2 analytically ! ! A26 A(1,6,15) 97.074 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 140.6082 calculate D2E/DX2 analytically ! ! A28 A(5,6,15) 118.8854 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 119.007 calculate D2E/DX2 analytically ! ! A30 A(15,6,16) 113.8245 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 43.7303 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -115.952 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 177.7935 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,9) 18.1112 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) -35.7836 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,9) 164.5341 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 179.9687 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,15) 60.1488 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) -82.2714 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 82.2121 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,15) -37.6078 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,16) 179.972 calculate D2E/DX2 analytically ! ! D13 D(8,1,6,5) -60.2187 calculate D2E/DX2 analytically ! ! D14 D(8,1,6,15) 179.9614 calculate D2E/DX2 analytically ! ! D15 D(8,1,6,16) 37.5412 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -43.7443 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,10) -177.7703 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,11) 35.7989 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,4) 115.9394 calculate D2E/DX2 analytically ! ! D20 D(9,2,3,10) -18.0866 calculate D2E/DX2 analytically ! ! D21 D(9,2,3,11) -164.5174 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 179.9807 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,12) -60.2087 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,13) 82.2064 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) -82.2961 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,12) 37.5145 calculate D2E/DX2 analytically ! ! D27 D(10,3,4,13) 179.9296 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,5) 60.171 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,12) 179.9817 calculate D2E/DX2 analytically ! ! D30 D(11,3,4,13) -37.6032 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) 43.7139 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,14) -116.0086 calculate D2E/DX2 analytically ! ! D33 D(12,4,5,6) -35.81 calculate D2E/DX2 analytically ! ! D34 D(12,4,5,14) 164.4675 calculate D2E/DX2 analytically ! ! D35 D(13,4,5,6) 177.779 calculate D2E/DX2 analytically ! ! D36 D(13,4,5,14) 18.0565 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,1) -43.7314 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,15) 35.791 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,16) -177.7595 calculate D2E/DX2 analytically ! ! D40 D(14,5,6,1) 115.9928 calculate D2E/DX2 analytically ! ! D41 D(14,5,6,15) -164.4848 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,16) -18.0353 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.855495 1.028730 0.634010 2 6 0 -1.232279 0.461679 -0.576950 3 6 0 -2.191610 1.073603 -1.373867 4 6 0 -2.528160 0.789863 1.742003 5 6 0 -3.487709 1.402271 0.945614 6 6 0 -3.864601 0.835847 -0.265551 7 1 0 -0.136569 0.516144 1.248935 8 1 0 -0.809923 2.099049 0.713680 9 1 0 -1.035719 -0.584761 -0.731226 10 1 0 -2.491497 0.594824 -2.289612 11 1 0 -2.225468 2.146555 -1.413840 12 1 0 -2.494568 -0.283160 1.781300 13 1 0 -2.227935 1.267691 2.658123 14 1 0 -3.684945 2.448458 1.100763 15 1 0 -3.910287 -0.234399 -0.346001 16 1 0 -4.583232 1.348979 -0.880340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389222 0.000000 3 C 2.412216 1.389187 0.000000 4 C 2.020523 2.676668 3.146811 0.000000 5 C 2.676786 2.879216 2.677292 1.389249 0.000000 6 C 3.146607 2.676955 2.020839 2.412149 1.389175 7 H 1.075979 2.130119 3.378319 2.457182 3.479564 8 H 1.074247 2.127226 2.705263 2.392437 2.776659 9 H 2.121250 1.075859 2.121142 3.199035 3.573842 10 H 3.378216 2.129922 1.075988 4.036496 3.480100 11 H 2.705560 2.127350 1.074231 3.448417 2.777452 12 H 2.392465 2.776599 3.447850 1.074267 2.127294 13 H 2.457178 3.479466 4.036822 1.075979 2.130218 14 H 3.199887 3.574575 3.200636 2.121386 1.075863 15 H 3.447850 2.776614 2.391909 2.705392 2.127329 16 H 4.036316 3.479689 2.457490 3.378256 2.130052 6 7 8 9 10 6 C 0.000000 7 H 4.036595 0.000000 8 H 3.447554 1.801525 0.000000 9 H 3.199617 2.437519 3.056398 0.000000 10 H 2.457707 4.251257 3.756347 2.437063 0.000000 11 H 2.392338 3.756609 2.555849 3.056396 1.801560 12 H 2.705322 2.546066 3.106889 2.920957 4.164516 13 H 3.378318 2.631433 2.546129 4.042355 5.000229 14 H 2.121228 4.043113 2.921930 4.424364 4.044121 15 H 1.074237 4.165103 4.022457 2.921351 2.545230 16 H 1.075965 5.000024 4.164297 4.043072 2.632518 11 12 13 14 15 11 H 0.000000 12 H 4.023040 0.000000 13 H 4.165728 1.801401 0.000000 14 H 2.923089 3.056447 2.437716 0.000000 15 H 3.106097 2.555787 3.756506 3.056407 0.000000 16 H 2.545546 3.756425 4.251441 2.437323 1.801516 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 0.975572 -1.207202 0.257095 2 6 0 1.412494 -0.001784 -0.277700 3 6 0 0.978833 1.205013 0.256549 4 6 0 -0.978451 -1.204908 -0.257008 5 6 0 -1.412651 0.001580 0.277661 6 6 0 -0.975790 1.207240 -0.256515 7 1 0 1.298250 -2.127337 -0.197835 8 1 0 0.821095 -1.278399 1.317790 9 1 0 1.803964 -0.002465 -1.279810 10 1 0 1.303848 2.123917 -0.199226 11 1 0 0.824708 1.277447 1.317195 12 1 0 -0.824161 -1.276634 -1.317715 13 1 0 -1.303263 -2.124330 0.197844 14 1 0 -1.805123 0.001905 1.279383 15 1 0 -0.820986 1.279151 -1.317104 16 1 0 -1.298377 2.127109 0.198985 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911770 4.0330777 2.4715714 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 231.7587700445 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: "\\ic.ac.uk\homes\kk2311\Desktop\Physical computational\chair and boat TS\Boat\KK_QST2_TS.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) = -231.619322369 A.U. after 1 cycles NFock= 1 Conv=0.17D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.15D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.77D-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= 4.78D-08 6.72D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 1.02D-09 9.77D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.46D-10 2.93D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.63D-12 5.42D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.19D-14 8.30D-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= 1.26D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.09D-12 5.58D-07. 25 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= 4.44D-16 Solved reduced A of dimension 295 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 -- -11.17061 -11.16999 -11.16990 -11.16969 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03229 -0.95520 -0.87204 Alpha occ. eigenvalues -- -0.76458 -0.74765 -0.65472 -0.63084 -0.60683 Alpha occ. eigenvalues -- -0.57224 -0.52885 -0.50794 -0.50751 -0.50298 Alpha occ. eigenvalues -- -0.47904 -0.33704 -0.28110 Alpha virt. eigenvalues -- 0.14418 0.20670 0.28002 0.28801 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33094 0.34108 0.37757 0.38024 Alpha virt. eigenvalues -- 0.38457 0.38825 0.41868 0.53029 0.53985 Alpha virt. eigenvalues -- 0.57313 0.57358 0.88004 0.88843 0.89368 Alpha virt. eigenvalues -- 0.93595 0.97945 0.98267 1.06957 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09165 1.12135 1.14690 1.20025 Alpha virt. eigenvalues -- 1.26120 1.28957 1.29579 1.31547 1.33178 Alpha virt. eigenvalues -- 1.34294 1.38372 1.40628 1.41955 1.43381 Alpha virt. eigenvalues -- 1.45973 1.48861 1.61267 1.62738 1.67692 Alpha virt. eigenvalues -- 1.77721 1.95830 2.00051 2.28239 2.30801 Alpha virt. eigenvalues -- 2.75416 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373108 0.438329 -0.112878 0.093472 -0.055802 -0.018456 2 C 0.438329 5.303743 0.438544 -0.055811 -0.052610 -0.055767 3 C -0.112878 0.438544 5.373083 -0.018450 -0.055716 0.093177 4 C 0.093472 -0.055811 -0.018450 5.373037 0.438345 -0.112900 5 C -0.055802 -0.052610 -0.055716 0.438345 5.303731 0.438550 6 C -0.018456 -0.055767 0.093177 -0.112900 0.438550 5.373024 7 H 0.387650 -0.044485 0.003387 -0.010557 0.001082 0.000187 8 H 0.397085 -0.049741 0.000552 -0.020987 -0.006381 0.000462 9 H -0.042375 0.407695 -0.042387 0.000215 0.000011 0.000218 10 H 0.003389 -0.044527 0.387662 0.000187 0.001081 -0.010524 11 H 0.000552 -0.049715 0.397089 0.000461 -0.006376 -0.020981 12 H -0.020998 -0.006394 0.000460 0.397093 -0.049739 0.000555 13 H -0.010553 0.001083 0.000187 0.387639 -0.044471 0.003386 14 H 0.000215 0.000009 0.000216 -0.042342 0.407694 -0.042363 15 H 0.000461 -0.006398 -0.021019 0.000559 -0.049730 0.397109 16 H 0.000187 0.001082 -0.010528 0.003387 -0.044501 0.387660 7 8 9 10 11 12 1 C 0.387650 0.397085 -0.042375 0.003389 0.000552 -0.020998 2 C -0.044485 -0.049741 0.407695 -0.044527 -0.049715 -0.006394 3 C 0.003387 0.000552 -0.042387 0.387662 0.397089 0.000460 4 C -0.010557 -0.020987 0.000215 0.000187 0.000461 0.397093 5 C 0.001082 -0.006381 0.000011 0.001081 -0.006376 -0.049739 6 C 0.000187 0.000462 0.000218 -0.010524 -0.020981 0.000555 7 H 0.471744 -0.024066 -0.002377 -0.000062 -0.000042 -0.000561 8 H -0.024066 0.474376 0.002274 -0.000042 0.001855 0.000958 9 H -0.002377 0.002274 0.468736 -0.002381 0.002274 0.000399 10 H -0.000062 -0.000042 -0.002381 0.471796 -0.024071 -0.000011 11 H -0.000042 0.001855 0.002274 -0.024071 0.474330 -0.000005 12 H -0.000561 0.000958 0.000399 -0.000011 -0.000005 0.474416 13 H -0.000292 -0.000561 -0.000016 0.000000 -0.000011 -0.024084 14 H -0.000016 0.000397 0.000004 -0.000016 0.000396 0.002273 15 H -0.000011 -0.000005 0.000398 -0.000564 0.000959 0.001855 16 H 0.000000 -0.000011 -0.000016 -0.000291 -0.000564 -0.000042 13 14 15 16 1 C -0.010553 0.000215 0.000461 0.000187 2 C 0.001083 0.000009 -0.006398 0.001082 3 C 0.000187 0.000216 -0.021019 -0.010528 4 C 0.387639 -0.042342 0.000559 0.003387 5 C -0.044471 0.407694 -0.049730 -0.044501 6 C 0.003386 -0.042363 0.397109 0.387660 7 H -0.000292 -0.000016 -0.000011 0.000000 8 H -0.000561 0.000397 -0.000005 -0.000011 9 H -0.000016 0.000004 0.000398 -0.000016 10 H 0.000000 -0.000016 -0.000564 -0.000291 11 H -0.000011 0.000396 0.000959 -0.000564 12 H -0.024084 0.002273 0.001855 -0.000042 13 H 0.471766 -0.002377 -0.000042 -0.000062 14 H -0.002377 0.468651 0.002273 -0.002378 15 H -0.000042 0.002273 0.474368 -0.024072 16 H -0.000062 -0.002378 -0.024072 0.471762 Mulliken charges: 1 1 C -0.433386 2 C -0.225038 3 C -0.433377 4 C -0.433347 5 C -0.225169 6 C -0.433338 7 H 0.218421 8 H 0.223835 9 H 0.207329 10 H 0.218375 11 H 0.223849 12 H 0.223826 13 H 0.218408 14 H 0.207364 15 H 0.223859 16 H 0.218387 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008870 2 C -0.017709 3 C 0.008846 4 C 0.008888 5 C -0.017804 6 C 0.008909 APT charges: 1 1 C 0.084099 2 C -0.212322 3 C 0.084107 4 C 0.084273 5 C -0.212321 6 C 0.084111 7 H 0.018009 8 H -0.009712 9 H 0.027448 10 H 0.017984 11 H -0.009671 12 H -0.009757 13 H 0.017966 14 H 0.027460 15 H -0.009685 16 H 0.018010 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092396 2 C -0.184874 3 C 0.092420 4 C 0.092482 5 C -0.184860 6 C 0.092436 Electronic spatial extent (au): = 569.8986 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0005 Z= -0.0001 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3726 YY= -35.6435 ZZ= -36.8761 XY= 0.0112 XZ= -2.0270 YZ= 0.0029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4085 YY= 3.3205 ZZ= 2.0880 XY= 0.0112 XZ= -2.0270 YZ= 0.0029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0065 YYY= -0.0043 ZZZ= -0.0007 XYY= 0.0014 XXY= -0.0020 XXZ= 0.0052 XZZ= 0.0011 YZZ= 0.0024 YYZ= -0.0004 XYZ= -0.0023 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6859 YYYY= -308.1931 ZZZZ= -86.4971 XXXY= 0.0758 XXXZ= -13.2472 YYYX= 0.0229 YYYZ= 0.0163 ZZZX= -2.6581 ZZZY= 0.0049 XXYY= -111.4824 XXZZ= -73.4713 YYZZ= -68.8199 XXYZ= 0.0078 YYXZ= -4.0266 ZZXY= 0.0045 N-N= 2.317587700445D+02 E-N=-1.001858760727D+03 KE= 2.312271056641D+02 Exact polarizability: 64.162 0.012 70.939 -5.800 0.008 49.762 Approx polarizability: 63.864 0.009 69.192 -7.399 0.010 45.874 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 --- -817.9324 -6.4443 -3.9699 -0.0009 -0.0007 -0.0007 Low frequencies --- 4.1971 209.4648 395.8601 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0372810 2.5571993 0.4525805 Diagonal vibrational hyperpolarizability: -0.0348637 -0.0433827 0.0147424 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 -- -817.9324 209.4648 395.8601 Red. masses -- 9.8842 2.2191 6.7630 Frc consts -- 3.8961 0.0574 0.6244 IR Inten -- 5.8483 1.5741 0.0000 Raman Activ -- 0.0003 0.0000 16.9315 Depolar (P) -- 0.3006 0.4907 0.3827 Depolar (U) -- 0.4623 0.6584 0.5536 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 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 9 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 10 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 11 1 0.20 0.04 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 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 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 15 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.15 -0.02 -0.01 16 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 4 5 6 A A A Frequencies -- 419.1449 422.0558 497.0978 Red. masses -- 4.3763 1.9982 1.8039 Frc consts -- 0.4530 0.2097 0.2626 IR Inten -- 0.0000 6.3588 0.0000 Raman Activ -- 17.2294 0.0000 3.8799 Depolar (P) -- 0.7500 0.6504 0.5429 Depolar (U) -- 0.8571 0.7882 0.7038 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 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 9 1 0.00 0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 10 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 11 1 0.26 0.23 0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 12 1 -0.26 -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 0.00 -0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 15 1 0.26 -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 -- 528.1053 574.7613 876.1691 Red. masses -- 1.5777 2.6382 1.6023 Frc consts -- 0.2592 0.5135 0.7247 IR Inten -- 1.2903 0.0000 171.3941 Raman Activ -- 0.0000 36.1810 0.0055 Depolar (P) -- 0.7342 0.7495 0.7289 Depolar (U) -- 0.8467 0.8568 0.8432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 2 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.01 3 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 4 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 5 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 6 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 7 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.35 -0.03 -0.11 8 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 9 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.32 0.00 -0.17 10 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.35 0.03 -0.11 11 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 12 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 13 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.37 0.03 -0.12 14 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.34 0.00 -0.18 15 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.15 -0.03 0.03 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.37 -0.03 -0.12 10 11 12 A A A Frequencies -- 876.6325 905.1476 909.6383 Red. masses -- 1.3910 1.1813 1.1446 Frc consts -- 0.6298 0.5703 0.5580 IR Inten -- 0.0975 30.2193 0.0016 Raman Activ -- 9.7572 0.0001 0.7413 Depolar (P) -- 0.7224 0.6119 0.7500 Depolar (U) -- 0.8388 0.7592 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 2 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 3 6 -0.01 -0.04 0.02 0.02 0.04 0.01 0.02 0.03 -0.04 4 6 0.01 0.03 -0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 5 6 -0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 6 6 0.01 -0.03 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 7 1 -0.32 0.02 -0.16 -0.42 -0.02 -0.17 -0.21 0.11 -0.25 8 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 9 1 -0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 10 1 -0.32 -0.02 -0.16 0.42 -0.02 0.17 0.20 0.11 0.25 11 1 0.14 0.06 0.04 0.18 -0.03 0.05 -0.29 -0.19 -0.07 12 1 -0.13 -0.06 -0.04 0.18 -0.03 0.05 0.29 0.20 0.07 13 1 0.30 0.02 0.15 0.42 -0.02 0.17 -0.21 -0.11 -0.26 14 1 0.41 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 15 1 -0.13 0.06 -0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 16 1 0.30 -0.02 0.15 -0.42 -0.02 -0.17 0.21 -0.11 0.26 13 14 15 A A A Frequencies -- 1019.1532 1087.2924 1097.1944 Red. masses -- 1.2973 1.9455 1.2728 Frc consts -- 0.7939 1.3551 0.9027 IR Inten -- 3.4817 0.0000 38.4958 Raman Activ -- 0.0001 36.3180 0.0000 Depolar (P) -- 0.2115 0.1283 0.0825 Depolar (U) -- 0.3491 0.2275 0.1525 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 -0.02 0.15 -0.23 -0.14 0.22 -0.28 0.11 -0.14 0.20 8 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 -0.24 0.08 -0.05 9 1 0.00 -0.20 0.00 0.33 0.00 0.18 -0.42 0.00 -0.16 10 1 0.02 0.15 0.22 -0.14 -0.22 -0.28 0.12 0.14 0.20 11 1 -0.24 -0.29 -0.10 -0.02 0.09 -0.01 -0.25 -0.08 -0.05 12 1 -0.24 -0.29 -0.10 0.02 -0.09 0.01 -0.25 -0.08 -0.05 13 1 0.02 0.15 0.23 0.14 0.22 0.28 0.12 0.14 0.20 14 1 0.00 -0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 15 1 0.24 -0.29 0.10 0.03 0.09 0.01 -0.24 0.08 -0.05 16 1 -0.01 0.15 -0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.4273 1135.4560 1137.2475 Red. masses -- 1.0525 1.7032 1.0262 Frc consts -- 0.7605 1.2938 0.7819 IR Inten -- 0.0000 4.2604 2.7712 Raman Activ -- 3.5582 0.0000 0.0000 Depolar (P) -- 0.7500 0.3461 0.5231 Depolar (U) -- 0.8571 0.5143 0.6869 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 0.23 0.25 0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 9 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 10 1 0.26 -0.16 -0.10 0.31 -0.27 -0.10 -0.23 0.12 0.05 11 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 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 0.32 -0.27 -0.10 -0.23 0.12 0.06 14 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 15 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 16 1 0.26 0.16 -0.10 0.31 0.26 -0.09 0.24 0.12 -0.06 19 20 21 A A A Frequencies -- 1164.9112 1221.9583 1247.2712 Red. masses -- 1.2576 1.1709 1.2330 Frc consts -- 1.0055 1.0301 1.1302 IR Inten -- 0.0000 0.0001 0.0003 Raman Activ -- 20.9563 12.5672 7.7147 Depolar (P) -- 0.6636 0.0859 0.7500 Depolar (U) -- 0.7978 0.1582 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 0.16 0.00 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 9 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 10 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.07 0.09 11 1 0.16 -0.01 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 12 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 13 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.07 -0.09 14 1 0.19 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 15 1 -0.16 0.00 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 16 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 22 23 24 A A A Frequencies -- 1267.0880 1367.8970 1391.5987 Red. masses -- 1.3423 1.4592 1.8725 Frc consts -- 1.2697 1.6087 2.1365 IR Inten -- 6.2011 2.9325 0.0000 Raman Activ -- 0.0002 0.0000 23.8858 Depolar (P) -- 0.6464 0.6669 0.2105 Depolar (U) -- 0.7852 0.8001 0.3477 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 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 9 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 10 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 11 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 12 1 -0.40 0.08 -0.07 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 -0.03 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 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 -- 1411.9245 1414.4598 1575.2877 Red. masses -- 1.3651 1.9623 1.4005 Frc consts -- 1.6033 2.3131 2.0477 IR Inten -- 0.0000 1.1733 4.9189 Raman Activ -- 26.1137 0.0003 0.0000 Depolar (P) -- 0.7500 0.7495 0.5392 Depolar (U) -- 0.8571 0.8568 0.7006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.05 0.04 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 -0.03 -0.08 -0.02 -0.01 0.02 4 6 -0.03 0.05 0.05 0.04 -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 0.03 -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 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 9 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 10 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 11 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 12 1 -0.07 0.20 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 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 15 1 0.07 0.20 -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 -- 1605.9976 1677.7687 1679.4912 Red. masses -- 1.2438 1.4328 1.2233 Frc consts -- 1.8901 2.3764 2.0330 IR Inten -- 0.0000 0.1979 11.5174 Raman Activ -- 18.3339 0.0001 0.0077 Depolar (P) -- 0.7500 0.5935 0.7466 Depolar (U) -- 0.8571 0.7449 0.8549 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 0.33 8 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 0.07 -0.33 -0.05 9 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 10 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.33 11 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 0.08 0.33 -0.05 12 1 -0.08 -0.26 0.01 -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 0.32 14 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 15 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 0.07 -0.32 -0.04 16 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 -0.07 -0.15 0.31 31 32 33 A A A Frequencies -- 1680.7311 1732.1527 3299.2429 Red. masses -- 1.2187 2.5194 1.0605 Frc consts -- 2.0283 4.4536 6.8010 IR Inten -- 0.0048 0.0000 18.9696 Raman Activ -- 18.7422 3.3451 0.1715 Depolar (P) -- 0.7470 0.7500 0.7438 Depolar (U) -- 0.8552 0.8571 0.8531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.03 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 0.05 0.03 -0.02 0.12 0.03 0.00 -0.03 -0.01 4 6 0.01 -0.06 -0.04 0.02 -0.12 -0.03 -0.01 -0.03 -0.01 5 6 -0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 -0.02 6 6 0.01 0.06 -0.03 -0.02 -0.12 0.03 0.00 0.03 -0.01 7 1 0.06 0.15 -0.32 -0.03 -0.02 0.22 0.11 -0.34 -0.17 8 1 -0.07 0.32 0.05 0.04 -0.32 -0.06 -0.05 -0.01 0.27 9 1 0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 0.26 10 1 0.05 -0.15 -0.32 0.03 -0.02 -0.22 0.10 0.30 -0.16 11 1 -0.07 -0.32 0.05 -0.04 -0.32 0.06 -0.04 0.01 0.24 12 1 0.08 0.33 -0.05 0.04 0.32 -0.06 -0.05 0.01 0.28 13 1 -0.06 0.15 0.33 -0.03 0.02 0.22 0.12 0.34 -0.18 14 1 -0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 0.26 15 1 0.07 -0.33 -0.05 -0.04 0.32 0.06 -0.04 -0.01 0.23 16 1 -0.06 -0.15 0.33 0.03 0.02 -0.22 0.10 -0.30 -0.15 34 35 36 A A A Frequencies -- 3299.7438 3304.0152 3306.0962 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7928 6.8401 6.8075 IR Inten -- 0.0638 0.0090 42.0999 Raman Activ -- 48.3975 147.9764 0.0265 Depolar (P) -- 0.7498 0.2718 0.4708 Depolar (U) -- 0.8570 0.4274 0.6402 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 3 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 4 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 5 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 6 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 7 1 0.10 -0.30 -0.16 -0.10 0.30 0.15 -0.11 0.31 0.16 8 1 -0.05 -0.01 0.30 0.04 0.01 -0.24 0.05 0.01 -0.33 9 1 0.01 0.00 -0.02 0.14 0.00 -0.36 0.00 0.00 0.00 10 1 -0.12 -0.34 0.18 -0.10 -0.29 0.15 0.11 0.31 -0.16 11 1 0.06 -0.01 -0.34 0.04 -0.01 -0.22 -0.06 0.02 0.33 12 1 -0.05 0.01 0.31 -0.04 0.01 0.23 -0.05 0.02 0.33 13 1 0.10 0.30 -0.16 0.10 0.30 -0.15 0.11 0.30 -0.16 14 1 0.01 0.00 -0.01 -0.14 0.00 0.36 0.00 0.00 -0.01 15 1 0.06 0.01 -0.33 -0.04 -0.01 0.23 0.06 0.02 -0.34 16 1 -0.11 0.34 0.18 0.10 -0.29 -0.15 -0.11 0.32 0.17 37 38 39 A A A Frequencies -- 3316.8020 3319.3995 3372.5391 Red. masses -- 1.0877 1.0835 1.1146 Frc consts -- 7.0501 7.0340 7.4695 IR Inten -- 26.5913 0.0017 6.2980 Raman Activ -- 0.0146 320.8732 0.0278 Depolar (P) -- 0.1516 0.1406 0.5888 Depolar (U) -- 0.2632 0.2466 0.7412 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 -0.05 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 4 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 5 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 7 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 8 1 0.04 0.01 -0.21 0.04 0.01 -0.26 -0.06 -0.03 0.36 9 1 -0.23 0.00 0.57 -0.21 0.00 0.52 0.00 0.00 0.00 10 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 11 1 0.04 -0.01 -0.21 0.04 -0.02 -0.26 0.06 -0.03 -0.36 12 1 0.04 -0.01 -0.22 -0.04 0.01 0.26 0.06 -0.03 -0.37 13 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.30 -0.14 14 1 -0.23 0.00 0.58 0.21 0.00 -0.51 0.00 0.00 0.00 15 1 0.04 0.01 -0.22 -0.04 -0.02 0.26 -0.06 -0.03 0.36 16 1 -0.02 0.08 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 40 41 42 A A A Frequencies -- 3378.1595 3378.5250 3383.0334 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4940 7.4892 7.4998 IR Inten -- 0.0044 0.0142 43.2184 Raman Activ -- 124.3498 93.9228 0.0402 Depolar (P) -- 0.6441 0.7470 0.7484 Depolar (U) -- 0.7835 0.8552 0.8561 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.03 0.01 -0.02 -0.05 -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 0.03 -0.05 -0.01 -0.02 0.04 -0.01 -0.02 0.04 4 6 -0.01 -0.02 0.05 0.01 0.02 -0.04 -0.01 -0.02 0.04 5 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 6 6 -0.01 0.02 0.04 -0.01 0.02 0.05 -0.01 0.02 0.04 7 1 -0.08 0.24 0.11 -0.11 0.32 0.15 0.09 -0.27 -0.13 8 1 -0.05 -0.02 0.28 -0.06 -0.03 0.43 0.06 0.03 -0.36 9 1 -0.06 0.00 0.15 -0.01 0.00 0.03 0.06 0.00 -0.16 10 1 -0.11 -0.32 0.16 0.08 0.23 -0.11 0.09 0.27 -0.13 11 1 -0.07 0.03 0.40 0.05 -0.02 -0.32 0.06 -0.03 -0.37 12 1 0.06 -0.03 -0.39 -0.05 0.02 0.33 0.05 -0.03 -0.35 13 1 0.11 0.32 -0.15 -0.08 -0.24 0.11 0.09 0.26 -0.13 14 1 0.06 0.00 -0.16 0.01 0.00 -0.02 0.06 0.00 -0.16 15 1 0.05 0.02 -0.30 0.06 0.03 -0.41 0.06 0.03 -0.37 16 1 0.08 -0.25 -0.12 0.10 -0.31 -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 -- 393.08900 447.48485 730.19992 X 0.99990 0.00079 -0.01383 Y -0.00079 1.00000 0.00002 Z 0.01383 -0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22034 0.19356 0.11862 Rotational constants (GHZ): 4.59118 4.03308 2.47157 1 imaginary frequencies ignored. Zero-point vibrational energy 400712.8 (Joules/Mol) 95.77265 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.37 569.55 603.06 607.24 715.21 (Kelvin) 759.82 826.95 1260.61 1261.28 1302.30 1308.77 1466.33 1564.37 1578.62 1593.34 1633.67 1636.24 1676.05 1758.12 1794.54 1823.05 1968.10 2002.20 2031.44 2035.09 2266.48 2310.67 2413.93 2416.41 2418.19 2492.18 4746.87 4747.59 4753.73 4756.73 4772.13 4775.87 4852.33 4860.41 4860.94 4867.42 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157983 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= -231.461339 Sum of electronic and thermal Enthalpies= -231.460395 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.849 73.264 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 7.780 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 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 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813189D-57 -57.089809 -131.454142 Total V=0 0.129404D+14 13.111946 30.191373 Vib (Bot) 0.216866D-69 -69.663808 -160.406845 Vib (Bot) 1 0.948412D+00 -0.023003 -0.052967 Vib (Bot) 2 0.451611D+00 -0.345235 -0.794934 Vib (Bot) 3 0.419196D+00 -0.377582 -0.869416 Vib (Bot) 4 0.415379D+00 -0.381555 -0.878564 Vib (Bot) 5 0.331476D+00 -0.479548 -1.104200 Vib (Bot) 6 0.303370D+00 -0.518028 -1.192804 Vib (Bot) 7 0.266512D+00 -0.574283 -1.322335 Vib (V=0) 0.345102D+01 0.537947 1.238669 Vib (V=0) 1 0.157214D+01 0.196491 0.452438 Vib (V=0) 2 0.117376D+01 0.069579 0.160212 Vib (V=0) 3 0.115248D+01 0.061632 0.141913 Vib (V=0) 4 0.115003D+01 0.060709 0.139789 Vib (V=0) 5 0.109990D+01 0.041352 0.095216 Vib (V=0) 6 0.108484D+01 0.035364 0.081429 Vib (V=0) 7 0.106659D+01 0.027999 0.064470 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128293D+06 5.108202 11.762070 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025988 0.000006136 0.000098660 2 6 -0.000038037 -0.000003005 -0.000036334 3 6 0.000032788 0.000005669 -0.000031489 4 6 0.000097709 -0.000024194 0.000030495 5 6 -0.000032744 0.000001878 -0.000027904 6 6 -0.000031406 -0.000035986 -0.000036174 7 1 0.000004311 0.000000487 0.000011401 8 1 0.000012190 -0.000007567 0.000001967 9 1 0.000020085 0.000010396 -0.000002144 10 1 -0.000042700 0.000017934 0.000000166 11 1 0.000016029 -0.000000723 -0.000002031 12 1 0.000004558 0.000018453 -0.000014649 13 1 -0.000008808 0.000016668 0.000008947 14 1 0.000031501 -0.000008794 -0.000006682 15 1 -0.000025429 0.000005371 0.000023328 16 1 -0.000014058 -0.000002724 -0.000017557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098660 RMS 0.000028493 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000086236 RMS 0.000023802 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 --- -0.27710 0.00750 0.00888 0.01580 0.01603 Eigenvalues --- 0.01703 0.02539 0.02690 0.02835 0.02950 Eigenvalues --- 0.03103 0.03643 0.03928 0.04882 0.05160 Eigenvalues --- 0.05727 0.07220 0.07923 0.08184 0.08289 Eigenvalues --- 0.08512 0.08843 0.09573 0.14241 0.14940 Eigenvalues --- 0.15547 0.16609 0.29215 0.38963 0.39050 Eigenvalues --- 0.39059 0.39125 0.39260 0.39442 0.39646 Eigenvalues --- 0.39760 0.39762 0.39919 0.46507 0.47707 Eigenvalues --- 0.53287 0.59848 Eigenvectors required to have negative eigenvalues: A16 A10 A1 A25 R1 1 -0.25440 0.25438 -0.25438 0.25432 -0.24265 R10 R13 R5 A20 A2 1 -0.24265 0.24264 0.24261 0.15548 0.15547 Angle between quadratic step and forces= 74.28 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044551 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62525 0.00008 0.00000 0.00009 0.00009 2.62534 R2 5.94622 0.00000 0.00000 0.00011 0.00011 5.94634 R3 2.03331 0.00001 0.00000 0.00003 0.00003 2.03333 R4 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R5 2.62518 0.00002 0.00000 0.00015 0.00015 2.62534 R6 2.03308 -0.00001 0.00000 -0.00002 -0.00002 2.03306 R7 5.94661 -0.00002 0.00000 -0.00027 -0.00027 5.94634 R8 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R9 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R10 2.62530 0.00007 0.00000 0.00004 0.00004 2.62534 R11 2.03007 -0.00002 0.00000 -0.00005 -0.00005 2.03002 R12 2.03331 0.00001 0.00000 0.00003 0.00003 2.03333 R13 2.62516 0.00004 0.00000 0.00018 0.00018 2.62534 R14 2.03309 -0.00002 0.00000 -0.00002 -0.00002 2.03306 R15 2.03001 -0.00001 0.00000 0.00001 0.00001 2.03002 R16 2.03328 0.00002 0.00000 0.00005 0.00005 2.03333 A1 1.00796 0.00001 0.00000 -0.00018 -0.00018 1.00778 A2 2.07709 0.00000 0.00000 -0.00001 -0.00001 2.07707 A3 2.07469 0.00000 0.00000 0.00006 0.00006 2.07474 A4 2.45458 -0.00001 0.00000 -0.00025 -0.00025 2.45433 A5 1.69395 0.00001 0.00000 0.00042 0.00042 1.69437 A6 1.98659 0.00000 0.00000 -0.00008 -0.00008 1.98651 A7 2.10313 0.00000 0.00000 0.00001 0.00001 2.10314 A8 2.06288 -0.00002 0.00000 -0.00005 -0.00005 2.06283 A9 2.06275 0.00001 0.00000 0.00007 0.00007 2.06283 A10 1.00762 -0.00007 0.00000 0.00017 0.00017 1.00778 A11 2.07680 0.00005 0.00000 0.00027 0.00027 2.07707 A12 2.07496 -0.00001 0.00000 -0.00022 -0.00022 2.07474 A13 2.45400 0.00002 0.00000 0.00033 0.00033 2.45433 A14 1.69465 0.00001 0.00000 -0.00028 -0.00028 1.69437 A15 1.98666 -0.00002 0.00000 -0.00015 -0.00015 1.98651 A16 1.00807 0.00000 0.00000 -0.00029 -0.00029 1.00778 A17 1.69405 0.00001 0.00000 0.00032 0.00032 1.69437 A18 2.45463 -0.00002 0.00000 -0.00030 -0.00030 2.45433 A19 2.07473 -0.00001 0.00000 0.00001 0.00001 2.07474 A20 2.07721 0.00000 0.00000 -0.00013 -0.00013 2.07707 A21 1.98635 0.00001 0.00000 0.00016 0.00016 1.98651 A22 2.10301 0.00002 0.00000 0.00013 0.00013 2.10314 A23 2.06305 -0.00003 0.00000 -0.00023 -0.00023 2.06283 A24 2.06291 0.00001 0.00000 -0.00008 -0.00008 2.06283 A25 1.00783 -0.00009 0.00000 -0.00005 -0.00005 1.00778 A26 1.69426 0.00003 0.00000 0.00011 0.00011 1.69437 A27 2.45408 0.00002 0.00000 0.00026 0.00026 2.45433 A28 2.07494 -0.00001 0.00000 -0.00020 -0.00020 2.07474 A29 2.07706 0.00005 0.00000 0.00001 0.00001 2.07708 A30 1.98661 -0.00003 0.00000 -0.00010 -0.00010 1.98651 D1 0.76324 0.00002 0.00000 -0.00008 -0.00008 0.76316 D2 -2.02374 0.00002 0.00000 -0.00022 -0.00022 -2.02396 D3 3.10308 0.00000 0.00000 -0.00040 -0.00040 3.10268 D4 0.31610 0.00000 0.00000 -0.00053 -0.00053 0.31556 D5 -0.62454 -0.00001 0.00000 -0.00049 -0.00049 -0.62503 D6 2.87166 -0.00001 0.00000 -0.00063 -0.00063 2.87103 D7 3.14105 0.00002 0.00000 0.00055 0.00055 -3.14159 D8 1.04979 0.00003 0.00000 0.00085 0.00085 1.05064 D9 -1.43591 0.00000 0.00000 0.00039 0.00039 -1.43552 D10 1.43487 0.00000 0.00000 0.00065 0.00065 1.43552 D11 -0.65638 0.00001 0.00000 0.00095 0.00095 -0.65543 D12 3.14110 -0.00002 0.00000 0.00049 0.00049 -3.14159 D13 -1.05102 0.00000 0.00000 0.00038 0.00038 -1.05064 D14 3.14092 0.00002 0.00000 0.00067 0.00067 3.14159 D15 0.65522 -0.00002 0.00000 0.00022 0.00022 0.65543 D16 -0.76348 0.00003 0.00000 0.00032 0.00032 -0.76316 D17 -3.10268 0.00003 0.00000 -0.00001 -0.00001 -3.10268 D18 0.62481 0.00000 0.00000 0.00022 0.00022 0.62503 D19 2.02352 0.00002 0.00000 0.00044 0.00044 2.02396 D20 -0.31567 0.00003 0.00000 0.00011 0.00011 -0.31556 D21 -2.87137 -0.00001 0.00000 0.00034 0.00034 -2.87103 D22 3.14126 0.00001 0.00000 0.00034 0.00034 -3.14159 D23 -1.05084 0.00000 0.00000 0.00020 0.00020 -1.05064 D24 1.43477 0.00000 0.00000 0.00075 0.00075 1.43552 D25 -1.43634 0.00001 0.00000 0.00082 0.00082 -1.43552 D26 0.65475 0.00000 0.00000 0.00068 0.00068 0.65543 D27 3.14036 0.00000 0.00000 0.00123 0.00123 -3.14159 D28 1.05018 0.00002 0.00000 0.00046 0.00046 1.05064 D29 3.14127 0.00000 0.00000 0.00032 0.00032 -3.14159 D30 -0.65630 0.00001 0.00000 0.00087 0.00087 -0.65543 D31 0.76295 0.00003 0.00000 0.00021 0.00021 0.76316 D32 -2.02473 0.00003 0.00000 0.00077 0.00077 -2.02396 D33 -0.62500 0.00001 0.00000 -0.00003 -0.00003 -0.62503 D34 2.87050 0.00002 0.00000 0.00054 0.00054 2.87103 D35 3.10283 0.00001 0.00000 -0.00015 -0.00015 3.10268 D36 0.31515 0.00001 0.00000 0.00042 0.00042 0.31556 D37 -0.76326 0.00002 0.00000 0.00010 0.00010 -0.76316 D38 0.62467 0.00000 0.00000 0.00036 0.00036 0.62503 D39 -3.10249 0.00002 0.00000 -0.00020 -0.00020 -3.10268 D40 2.02446 0.00001 0.00000 -0.00050 -0.00050 2.02396 D41 -2.87080 -0.00001 0.00000 -0.00023 -0.00023 -2.87103 D42 -0.31477 0.00001 0.00000 -0.00079 -0.00079 -0.31556 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001381 0.001800 YES RMS Displacement 0.000446 0.001200 YES Predicted change in Energy=-1.088301D-07 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(1,8) 1.0742 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3892 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0759 -DE/DX = 0.0 ! ! R7 R(3,4) 3.1468 -DE/DX = 0.0 ! ! R8 R(3,10) 1.076 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0742 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3892 -DE/DX = 0.0001 ! ! R11 R(4,12) 1.0743 -DE/DX = 0.0 ! ! R12 R(4,13) 1.076 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3892 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0759 -DE/DX = 0.0 ! ! R15 R(6,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(6,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,6) 57.7518 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.0082 -DE/DX = 0.0 ! ! A3 A(2,1,8) 118.8709 -DE/DX = 0.0 ! ! A4 A(6,1,7) 140.637 -DE/DX = 0.0 ! ! A5 A(6,1,8) 97.0563 -DE/DX = 0.0 ! ! A6 A(7,1,8) 113.8234 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.5004 -DE/DX = 0.0 ! ! A8 A(1,2,9) 118.1942 -DE/DX = 0.0 ! ! A9 A(3,2,9) 118.1871 -DE/DX = 0.0 ! ! A10 A(2,3,4) 57.7322 -DE/DX = -0.0001 ! ! A11 A(2,3,10) 118.992 -DE/DX = 0.0001 ! ! A12 A(2,3,11) 118.8866 -DE/DX = 0.0 ! ! A13 A(4,3,10) 140.6038 -DE/DX = 0.0 ! ! A14 A(4,3,11) 97.0961 -DE/DX = 0.0 ! ! A15 A(10,3,11) 113.8274 -DE/DX = 0.0 ! ! A16 A(3,4,5) 57.7583 -DE/DX = 0.0 ! ! A17 A(3,4,12) 97.0618 -DE/DX = 0.0 ! ! A18 A(3,4,13) 140.6398 -DE/DX = 0.0 ! ! A19 A(5,4,12) 118.8735 -DE/DX = 0.0 ! ! A20 A(5,4,13) 119.0152 -DE/DX = 0.0 ! ! A21 A(12,4,13) 113.8097 -DE/DX = 0.0 ! ! A22 A(4,5,6) 120.4937 -DE/DX = 0.0 ! ! A23 A(4,5,14) 118.2043 -DE/DX = 0.0 ! ! A24 A(6,5,14) 118.1958 -DE/DX = 0.0 ! ! A25 A(1,6,5) 57.7446 -DE/DX = -0.0001 ! ! A26 A(1,6,15) 97.074 -DE/DX = 0.0 ! ! A27 A(1,6,16) 140.6082 -DE/DX = 0.0 ! ! A28 A(5,6,15) 118.8854 -DE/DX = 0.0 ! ! A29 A(5,6,16) 119.007 -DE/DX = 0.0001 ! ! A30 A(15,6,16) 113.8245 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 43.7303 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -115.952 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 177.7935 -DE/DX = 0.0 ! ! D4 D(7,1,2,9) 18.1112 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -35.7836 -DE/DX = 0.0 ! ! D6 D(8,1,2,9) 164.5341 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -180.0313 -DE/DX = 0.0 ! ! D8 D(2,1,6,15) 60.1488 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) -82.2714 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 82.2121 -DE/DX = 0.0 ! ! D11 D(7,1,6,15) -37.6078 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) -180.028 -DE/DX = 0.0 ! ! D13 D(8,1,6,5) -60.2187 -DE/DX = 0.0 ! ! D14 D(8,1,6,15) 179.9614 -DE/DX = 0.0 ! ! D15 D(8,1,6,16) 37.5412 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -43.7443 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) -177.7703 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) 35.7989 -DE/DX = 0.0 ! ! D19 D(9,2,3,4) 115.9394 -DE/DX = 0.0 ! ! D20 D(9,2,3,10) -18.0866 -DE/DX = 0.0 ! ! D21 D(9,2,3,11) -164.5174 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -180.0193 -DE/DX = 0.0 ! ! D23 D(2,3,4,12) -60.2087 -DE/DX = 0.0 ! ! D24 D(2,3,4,13) 82.2064 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -82.2961 -DE/DX = 0.0 ! ! D26 D(10,3,4,12) 37.5145 -DE/DX = 0.0 ! ! D27 D(10,3,4,13) -180.0704 -DE/DX = 0.0 ! ! D28 D(11,3,4,5) 60.171 -DE/DX = 0.0 ! ! D29 D(11,3,4,12) -180.0183 -DE/DX = 0.0 ! ! D30 D(11,3,4,13) -37.6032 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) 43.7139 -DE/DX = 0.0 ! ! D32 D(3,4,5,14) -116.0086 -DE/DX = 0.0 ! ! D33 D(12,4,5,6) -35.81 -DE/DX = 0.0 ! ! D34 D(12,4,5,14) 164.4675 -DE/DX = 0.0 ! ! D35 D(13,4,5,6) 177.779 -DE/DX = 0.0 ! ! D36 D(13,4,5,14) 18.0565 -DE/DX = 0.0 ! ! D37 D(4,5,6,1) -43.7314 -DE/DX = 0.0 ! ! D38 D(4,5,6,15) 35.791 -DE/DX = 0.0 ! ! D39 D(4,5,6,16) -177.7595 -DE/DX = 0.0 ! ! D40 D(14,5,6,1) 115.9928 -DE/DX = 0.0 ! ! D41 D(14,5,6,15) -164.4848 -DE/DX = 0.0 ! ! D42 D(14,5,6,16) -18.0353 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-272|Freq|RHF|3-21G|C6H10|KK2311|28-Nov-2013 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-0.8554947158,1.0287295464,0.6340102835|C,-1. 2322792006,0.461679077,-0.5769503941|C,-2.1916097377,1.0736026861,-1.3 738669194|C,-2.5281599592,0.7898628563,1.74200251|C,-3.4877094478,1.40 22711664,0.9456144295|C,-3.8646006403,0.835846555,-0.2655513812|H,-0.1 365694659,0.5161438698,1.2489353188|H,-0.8099229482,2.0990487374,0.713 6795507|H,-1.0357190199,-0.5847610121,-0.731225555|H,-2.4914970517,0.5 948239413,-2.2896117373|H,-2.2254676055,2.1465553598,-1.4138404372|H,- 2.4945675948,-0.2831596569,1.781300307|H,-2.2279346706,1.2676906558,2. 6581225425|H,-3.6849452285,2.4484581792,1.1007627292|H,-3.9102868666,- 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 28 13:44:16 2013.