Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2360. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Mar-2014 ****************************************** %chk=D:\Physical\Part 1 - Cope Rearrangement\boatTS.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 0.59253 0.31373 -0.40535 H 1.34349 -0.48693 -0.47166 H 0.21444 0.47578 -1.42334 C -0.52626 -0.04276 0.60359 H -0.35567 -1.02835 1.06066 H -1.52226 -0.07759 0.14283 C -0.36847 1.09067 1.57983 H 0.60144 1.15648 2.07694 C -1.30077 2.00236 1.85896 H -2.28163 1.97913 1.38757 H -1.12424 2.80423 2.57105 C 1.12785 1.56745 0.23044 C 1.12884 2.77652 -0.33208 H 1.53102 1.45268 1.23863 H 0.73619 2.94072 -1.33394 H 1.52486 3.64832 0.18208 ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.2871 2.00671 1.84664 H -2.26797 1.98348 1.37524 H -1.11057 2.80858 2.55873 C 1.14251 2.78087 -0.3444 H 0.74986 2.94507 -1.34626 H 1.53852 3.65268 0.16975 C 1.14151 1.5718 0.21811 H 1.54469 1.45703 1.2263 C 0.6062 0.31808 -0.41767 H 1.35715 -0.48258 -0.48399 H 0.2281 0.48013 -1.43567 C -0.3548 1.09502 1.5675 C -0.51259 -0.0384 0.59127 H 0.61511 1.16084 2.06461 H -0.34201 -1.02399 1.04833 H -1.50859 -0.07324 0.1305 Iteration 1 RMS(Cart)= 0.08517971 RMS(Int)= 1.05937003 Iteration 2 RMS(Cart)= 0.04774289 RMS(Int)= 1.05076829 Iteration 3 RMS(Cart)= 0.04765989 RMS(Int)= 1.04428201 Iteration 4 RMS(Cart)= 0.04420660 RMS(Int)= 1.03980214 Iteration 5 RMS(Cart)= 0.03962584 RMS(Int)= 1.03707768 Iteration 6 RMS(Cart)= 0.03573567 RMS(Int)= 1.03572934 Iteration 7 RMS(Cart)= 0.03242947 RMS(Int)= 1.03545517 Iteration 8 RMS(Cart)= 0.01336852 RMS(Int)= 1.03586637 Iteration 9 RMS(Cart)= 0.00899210 RMS(Int)= 1.03632154 Iteration 10 RMS(Cart)= 0.00674072 RMS(Int)= 1.03671968 Iteration 11 RMS(Cart)= 0.00508524 RMS(Int)= 1.03705202 Iteration 12 RMS(Cart)= 0.00383784 RMS(Int)= 1.03732193 Iteration 13 RMS(Cart)= 0.00289756 RMS(Int)= 1.03753737 Iteration 14 RMS(Cart)= 0.00218876 RMS(Int)= 1.03770738 Iteration 15 RMS(Cart)= 0.00165442 RMS(Int)= 1.03784053 Iteration 16 RMS(Cart)= 0.00125153 RMS(Int)= 1.03794428 Iteration 17 RMS(Cart)= 0.00094766 RMS(Int)= 1.03802484 Iteration 18 RMS(Cart)= 0.00071838 RMS(Int)= 1.03808724 Iteration 19 RMS(Cart)= 0.00054527 RMS(Int)= 1.03813550 Iteration 20 RMS(Cart)= 0.00041447 RMS(Int)= 1.03817278 Iteration 21 RMS(Cart)= 0.00031556 RMS(Int)= 1.03820155 Iteration 22 RMS(Cart)= 0.00024067 RMS(Int)= 1.03822375 Iteration 23 RMS(Cart)= 0.00018391 RMS(Int)= 1.03824087 Iteration 24 RMS(Cart)= 0.00014083 RMS(Int)= 1.03825407 Iteration 25 RMS(Cart)= 0.00010808 RMS(Int)= 1.03826425 Iteration 26 RMS(Cart)= 0.00008314 RMS(Int)= 1.03827210 Iteration 27 RMS(Cart)= 0.00006412 RMS(Int)= 1.03827815 Iteration 28 RMS(Cart)= 0.00004958 RMS(Int)= 1.03828282 Iteration 29 RMS(Cart)= 0.00003845 RMS(Int)= 1.03828642 Iteration 30 RMS(Cart)= 0.00002990 RMS(Int)= 1.03828920 Iteration 31 RMS(Cart)= 0.00002332 RMS(Int)= 1.03829134 Iteration 32 RMS(Cart)= 0.00001824 RMS(Int)= 1.03829299 Iteration 33 RMS(Cart)= 0.00001431 RMS(Int)= 1.03829427 Iteration 34 RMS(Cart)= 0.00001126 RMS(Int)= 1.03829526 Iteration 35 RMS(Cart)= 0.00000889 RMS(Int)= 1.03829603 Iteration 36 RMS(Cart)= 0.00000704 RMS(Int)= 1.03829662 Iteration 37 RMS(Cart)= 0.00000559 RMS(Int)= 1.03829707 Iteration 38 RMS(Cart)= 0.00000445 RMS(Int)= 1.03829743 Iteration 39 RMS(Cart)= 0.00000355 RMS(Int)= 1.03829770 Iteration 40 RMS(Cart)= 0.00000284 RMS(Int)= 1.03829792 Iteration 41 RMS(Cart)= 0.00000228 RMS(Int)= 1.03829808 Iteration 42 RMS(Cart)= 0.00000183 RMS(Int)= 1.03829821 Iteration 43 RMS(Cart)= 0.00000147 RMS(Int)= 1.03829831 Iteration 44 RMS(Cart)= 0.00000119 RMS(Int)= 1.03829839 Iteration 45 RMS(Cart)= 0.00000096 RMS(Int)= 1.03829845 Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 1.03829850 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 1.03829853 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 1.03829856 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 1.03829859 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 1.03829860 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 1.03829862 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 1.03829863 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 1.03829864 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 1.03829864 Var Old X New X DQ Goal DQ Act. Rel. Err. Overall 1 2.0782 2.0676 -0.0106 -0.0106 1.0000 2 2.0749 2.0643 -0.0105 -0.0105 1.0000 3 2.9256 4.6394 1.7138 1.7138 1.0000 4 2.8425 2.6812 -0.1613 -0.1613 1.0000 5 2.0782 2.0676 -0.0106 -0.0106 1.0000 6 2.0749 2.0643 -0.0105 -0.0105 1.0000 7 2.8425 2.6812 -0.1613 -0.1613 1.0000 8 2.0633 2.0633 0.0000 0.0000 9 2.5200 2.6812 0.1613 0.1613 1.0000 10 2.0570 2.0676 0.0106 0.0106 1.0000 11 2.0538 2.0643 0.0105 0.0105 1.0000 12 6.3532 4.6394 -1.7138 -1.7138 1.0000 13 2.5200 2.6812 0.1613 0.1613 1.0000 14 2.0633 2.0633 0.0000 0.0000 15 2.0570 2.0676 0.0106 0.0106 1.0000 16 2.0538 2.0643 0.0105 0.0105 1.0000 17 1.8616 1.9788 0.0857 0.1172 1.3678 18 1.9446 1.9664 0.0047 0.0218 19 1.9707 2.0740 0.0763 0.1033 1.3543 20 1.9707 1.8580 -0.1299 -0.1127 0.8681 21 1.9730 2.0760 0.0770 0.1030 1.3375 22 1.7453 1.4110 -0.3400 -0.3343 0.9832 23 1.9446 1.9664 0.0047 0.0218 24 1.9707 1.8580 -0.1299 -0.1127 0.8681 25 1.7453 1.4110 -0.3400 -0.3343 0.9832 26 1.8616 1.9788 0.0857 0.1172 1.3678 27 1.9707 2.0740 0.0763 0.1033 1.3543 28 1.9730 2.0760 0.0770 0.1030 1.3375 29 2.0198 2.0426 0.0284 0.0228 0.8032 30 2.1867 2.1892 0.0000 0.0025 31 2.0766 2.0512 -0.0284 -0.0255 0.8962 32 2.1232 2.0740 -0.0763 -0.0493 0.6457 33 2.1270 2.0760 -0.0770 -0.0510 0.6625 34 1.0653 1.4110 0.3400 0.3457 1.0167 35 2.0329 1.9788 -0.0857 -0.0542 0.6322 36 1.9540 1.9664 -0.0047 0.0124 37 1.7110 1.8580 0.1299 0.1470 1.1319 38 2.1867 2.1892 0.0000 0.0025 39 2.0198 2.0426 0.0284 0.0228 0.8032 40 2.0766 2.0512 -0.0284 -0.0255 0.8962 41 1.0653 1.4110 0.3400 0.3457 1.0167 42 1.9540 1.9664 -0.0047 0.0124 43 1.7110 1.8580 0.1299 0.1470 1.1319 44 2.1232 2.0740 -0.0763 -0.0493 0.6457 45 2.1270 2.0760 -0.0770 -0.0510 0.6625 46 2.0329 1.9788 -0.0857 -0.0542 0.6322 47 0.0000 0.0000 0.0000 0.0000 48 -2.0946 -2.1793 2.1193 -0.0848 -0.0400 49 2.0872 2.0511 -2.0477 -0.0362 0.0177 50 2.0946 2.1793 -2.1193 0.0848 -0.0400 51 0.0000 0.0000 0.0000 0.0000 52 -2.1014 -2.0528 2.1162 0.0486 0.0230 53 -2.0872 -2.0511 2.0477 0.0362 0.0177 54 2.1014 2.0528 -2.1162 -0.0486 0.0230 55 0.0000 0.0000 0.0000 0.0000 56 2.1464 2.4589 -1.0670 0.3125 -0.2929 57 -1.0091 -0.7033 2.0744 0.3058 0.1474 58 0.0311 -0.0767 -1.5825 -0.1078 0.0681 59 -3.1244 3.0443 1.5589 6.1687 3.9572 60 -2.0687 -1.8886 0.1744 0.1801 1.0328 61 1.0590 1.2324 0.1742 0.1734 0.9953 62 -1.0590 -1.2324 -0.1742 -0.1734 0.9953 63 2.0687 1.8886 -0.1744 -0.1801 1.0328 64 1.0091 0.7033 -2.0744 -0.3058 0.1474 65 -2.1464 -2.4589 1.0670 -0.3125 -0.2929 66 3.1244 -3.0443 -1.5589 -6.1687 3.9572 67 -0.0311 0.0767 1.5825 0.1078 0.0681 68 0.0125 0.0471 1.0670 0.0347 0.0325 69 -3.1340 2.5828 1.5825 5.7167 3.6124 70 -1.7199 -1.8886 -0.1744 -0.1687 0.9672 71 3.1397 -3.1152 -2.0744 -6.2549 3.0153 72 -0.0067 -0.5796 -1.5589 -0.5729 0.3675 73 1.4074 1.2323 -0.1742 -0.1751 1.0052 74 0.0000 0.0000 0.0000 0.0000 75 2.0082 2.0511 -2.0477 0.0429 -0.0209 76 -2.1310 -2.0528 2.1162 0.0782 0.0369 77 -2.0082 -2.0511 2.0477 -0.0429 -0.0209 78 0.0000 0.0000 0.0000 0.0000 79 2.1440 2.1793 -2.1193 0.0353 -0.0166 80 2.1310 2.0528 -2.1162 -0.0782 0.0369 81 -2.1440 -2.1793 2.1193 -0.0353 -0.0166 82 0.0000 0.0000 0.0000 0.0000 83 1.7199 1.8886 0.1744 0.1687 0.9672 84 -0.0125 -0.0471 -1.0670 -0.0347 0.0325 85 3.1340 -2.5828 -1.5825 -5.7167 3.6124 86 -1.4074 -1.2323 0.1742 0.1751 1.0052 87 -3.1397 3.1152 2.0744 6.2549 3.0153 88 0.0067 0.5796 1.5589 0.5729 0.3675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0941 1.0997 1.0885 estimate D2E/DX2 ! ! R2 R(1,3) 1.0924 1.098 1.0868 estimate D2E/DX2 ! ! R3 R(1,4) 2.4551 1.5481 3.362 estimate D2E/DX2 ! ! R4 R(1,12) 1.4189 1.5042 1.3335 estimate D2E/DX2 ! ! R5 R(4,5) 1.0941 1.0997 1.0885 estimate D2E/DX2 ! ! R6 R(4,6) 1.0924 1.098 1.0868 estimate D2E/DX2 ! ! R7 R(4,7) 1.4189 1.5042 1.3335 estimate D2E/DX2 ! ! R8 R(7,8) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R9 R(7,9) 1.4189 1.3335 1.5042 estimate D2E/DX2 ! ! R10 R(9,10) 1.0941 1.0885 1.0997 estimate D2E/DX2 ! ! R11 R(9,11) 1.0924 1.0868 1.098 estimate D2E/DX2 ! ! R12 R(9,13) 2.4551 3.362 1.5481 estimate D2E/DX2 ! ! R13 R(12,13) 1.4189 1.3335 1.5042 estimate D2E/DX2 ! ! R14 R(12,14) 1.0919 1.0919 1.0919 estimate D2E/DX2 ! ! R15 R(13,15) 1.0941 1.0885 1.0997 estimate D2E/DX2 ! ! R16 R(13,16) 1.0924 1.0868 1.098 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.3741 106.6601 116.4776 estimate D2E/DX2 ! ! A2 A(2,1,4) 112.6662 111.4156 111.9555 estimate D2E/DX2 ! ! A3 A(2,1,12) 118.8296 112.9109 121.6516 estimate D2E/DX2 ! ! A4 A(3,1,4) 106.4552 112.9152 98.0318 estimate D2E/DX2 ! ! A5 A(3,1,12) 118.9462 113.0432 121.8702 estimate D2E/DX2 ! ! A6 A(4,1,12) 80.8454 100.0 61.0382 estimate D2E/DX2 ! ! A7 A(1,4,5) 112.6662 111.4156 111.9555 estimate D2E/DX2 ! ! A8 A(1,4,6) 106.4552 112.9152 98.0318 estimate D2E/DX2 ! ! A9 A(1,4,7) 80.8454 100.0 61.0382 estimate D2E/DX2 ! ! A10 A(5,4,6) 113.3741 106.6601 116.4776 estimate D2E/DX2 ! ! A11 A(5,4,7) 118.8296 112.9109 121.6516 estimate D2E/DX2 ! ! A12 A(6,4,7) 118.9462 113.0432 121.8702 estimate D2E/DX2 ! ! A13 A(4,7,8) 117.034 115.7269 118.9818 estimate D2E/DX2 ! ! A14 A(4,7,9) 125.4328 125.2867 125.2867 estimate D2E/DX2 ! ! A15 A(8,7,9) 117.5232 118.9818 115.7269 estimate D2E/DX2 ! ! A16 A(7,9,10) 118.8297 121.6516 112.9109 estimate D2E/DX2 ! ! A17 A(7,9,11) 118.9462 121.8702 113.0432 estimate D2E/DX2 ! ! A18 A(7,9,13) 80.8453 61.0382 100.0 estimate D2E/DX2 ! ! A19 A(10,9,11) 113.3742 116.4776 106.6601 estimate D2E/DX2 ! ! A20 A(10,9,13) 112.6663 111.9555 111.4156 estimate D2E/DX2 ! ! A21 A(11,9,13) 106.4551 98.0318 112.9152 estimate D2E/DX2 ! ! A22 A(1,12,13) 125.4328 125.2867 125.2867 estimate D2E/DX2 ! ! A23 A(1,12,14) 117.034 115.7269 118.9818 estimate D2E/DX2 ! ! A24 A(13,12,14) 117.5232 118.9818 115.7269 estimate D2E/DX2 ! ! A25 A(9,13,12) 80.8453 61.0382 100.0 estimate D2E/DX2 ! ! A26 A(9,13,15) 112.6663 111.9555 111.4156 estimate D2E/DX2 ! ! A27 A(9,13,16) 106.4551 98.0318 112.9152 estimate D2E/DX2 ! ! A28 A(12,13,15) 118.8297 121.6516 112.9109 estimate D2E/DX2 ! ! A29 A(12,13,16) 118.9462 121.8702 113.0432 estimate D2E/DX2 ! ! A30 A(15,13,16) 113.3742 116.4776 106.6601 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -124.8654 -120.0093 122.8443 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 117.5169 119.5893 -115.0591 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 124.8654 120.0093 -122.8443 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -117.6178 -120.4014 122.0966 estimate D2E/DX2 ! ! D7 D(12,1,4,5) -117.5169 -119.5893 115.0591 estimate D2E/DX2 ! ! D8 D(12,1,4,6) 117.6178 120.4014 -122.0966 estimate D2E/DX2 ! ! D9 D(12,1,4,7) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) 140.886 122.9801 0.7139 estimate D2E/DX2 ! ! D11 D(2,1,12,14) -40.2972 -57.8163 179.8937 estimate D2E/DX2 ! ! D12 D(3,1,12,13) -4.3939 1.7811 -179.564 estimate D2E/DX2 ! ! D13 D(3,1,12,14) 174.4229 -179.0153 -0.3842 estimate D2E/DX2 ! ! D14 D(4,1,12,13) -108.2068 -118.5276 -98.5413 estimate D2E/DX2 ! ! D15 D(4,1,12,14) 70.6101 60.676 80.6385 estimate D2E/DX2 ! ! D16 D(1,4,7,8) -70.6101 -60.676 -80.6385 estimate D2E/DX2 ! ! D17 D(1,4,7,9) 108.2068 118.5276 98.5413 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 40.2972 57.8163 -179.8937 estimate D2E/DX2 ! ! D19 D(5,4,7,9) -140.886 -122.9801 -0.7139 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -174.4229 179.0153 0.3842 estimate D2E/DX2 ! ! D21 D(6,4,7,9) 4.3939 -1.7811 179.564 estimate D2E/DX2 ! ! D22 D(4,7,9,10) 2.7006 0.7139 122.9801 estimate D2E/DX2 ! ! D23 D(4,7,9,11) 147.9807 -179.564 1.7811 estimate D2E/DX2 ! ! D24 D(4,7,9,13) -108.2067 -98.5413 -118.5276 estimate D2E/DX2 ! ! D25 D(8,7,9,10) -178.4879 179.8937 -57.8163 estimate D2E/DX2 ! ! D26 D(8,7,9,11) -33.2077 -0.3842 -179.0153 estimate D2E/DX2 ! ! D27 D(8,7,9,13) 70.6049 80.6385 60.676 estimate D2E/DX2 ! ! D28 D(7,9,13,12) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D29 D(7,9,13,15) 117.5168 115.0591 -119.5893 estimate D2E/DX2 ! ! D30 D(7,9,13,16) -117.6178 -122.0966 120.4014 estimate D2E/DX2 ! ! D31 D(10,9,13,12) -117.5168 -115.0591 119.5893 estimate D2E/DX2 ! ! D32 D(10,9,13,15) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D33 D(10,9,13,16) 124.8654 122.8443 -120.0093 estimate D2E/DX2 ! ! D34 D(11,9,13,12) 117.6178 122.0966 -120.4014 estimate D2E/DX2 ! ! D35 D(11,9,13,15) -124.8654 -122.8443 120.0093 estimate D2E/DX2 ! ! D36 D(11,9,13,16) 0.0 0.0 0.0 estimate D2E/DX2 ! ! D37 D(1,12,13,9) 108.2067 98.5413 118.5276 estimate D2E/DX2 ! ! D38 D(1,12,13,15) -2.7006 -0.7139 -122.9801 estimate D2E/DX2 ! ! D39 D(1,12,13,16) -147.9807 179.564 -1.7811 estimate D2E/DX2 ! ! D40 D(14,12,13,9) -70.6049 -80.6385 -60.676 estimate D2E/DX2 ! ! D41 D(14,12,13,15) 178.4879 -179.8937 57.8163 estimate D2E/DX2 ! ! D42 D(14,12,13,16) 33.2077 0.3842 179.0153 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 0.965225 0.366717 -0.669152 2 1 0 1.757343 -0.387214 -0.704133 3 1 0 0.474514 0.524785 -1.632257 4 6 0 -0.808974 -0.198605 0.930836 5 1 0 -0.626255 -1.146712 1.445416 6 1 0 -1.746931 -0.183046 0.371063 7 6 0 -0.343776 1.003003 1.524872 8 1 0 0.640682 0.974826 1.996275 9 6 0 -1.040580 2.238924 1.535268 10 1 0 -2.039380 2.285224 1.091038 11 1 0 -0.913867 2.910161 2.387756 12 6 0 1.104156 1.464365 0.219114 13 6 0 0.733625 2.804248 -0.064725 14 1 0 1.513757 1.253019 1.208928 15 1 0 0.344226 3.044725 -1.058519 16 1 0 1.307582 3.617993 0.384434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094114 0.000000 3 H 1.092406 1.827239 0.000000 4 C 2.455062 3.048717 2.956362 0.000000 5 H 3.048717 3.298323 3.671194 1.094114 0.000000 6 H 2.956362 3.671194 3.073944 1.092406 1.827239 7 C 2.632885 3.363906 3.296324 1.418855 2.169650 8 H 2.753112 3.224017 3.660108 2.147930 2.531698 9 C 3.519642 4.442959 3.907300 2.522009 3.412077 10 H 3.975750 4.977918 4.103065 2.776503 3.728363 11 H 4.398271 5.250507 4.876282 3.434829 4.174799 12 C 1.418855 2.169650 2.169523 2.632885 3.363906 13 C 2.522009 3.412077 2.778533 3.519642 4.442959 14 H 2.147930 2.531698 3.111700 2.753112 3.224017 15 H 2.776503 3.728363 2.587711 3.975750 4.977918 16 H 3.434829 4.174799 3.785364 4.398271 5.250507 6 7 8 9 10 6 H 0.000000 7 C 2.169523 0.000000 8 H 3.111700 1.091866 0.000000 9 C 2.778533 1.418853 2.153395 0.000000 10 H 2.587711 2.169649 3.117584 1.094114 0.000000 11 H 3.785364 2.169522 2.513046 1.092406 1.827240 12 C 3.296324 2.003588 1.900726 2.632887 3.363908 13 C 3.907300 2.632887 2.757380 2.455071 3.048726 14 H 3.660108 1.900726 1.208126 2.757380 3.701909 15 H 4.103065 3.363908 3.701909 3.048726 3.298334 16 H 4.876282 3.296324 3.166878 2.956368 3.671201 11 12 13 14 15 11 H 0.000000 12 C 3.296324 0.000000 13 C 2.956368 1.418853 0.000000 14 H 3.166878 1.091866 2.153395 0.000000 15 H 3.671201 2.169649 1.094114 3.117584 0.000000 16 H 3.073949 2.169522 1.092406 2.513046 1.827240 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.375091 -1.220504 1.227531 2 1 0 -1.270490 -1.686953 1.649161 3 1 0 0.553201 -1.706170 1.536972 4 6 0 -0.375091 -1.220504 -1.227531 5 1 0 -1.270490 -1.686953 -1.649161 6 1 0 0.553201 -1.706170 -1.536972 7 6 0 -0.375091 0.180279 -1.001794 8 1 0 -1.292494 0.618861 -0.604063 9 6 0 0.723106 1.049846 -1.227535 10 1 0 1.644637 0.637423 -1.649167 11 1 0 0.527605 2.079107 -1.536974 12 6 0 -0.375091 0.180279 1.001794 13 6 0 0.723106 1.049846 1.227535 14 1 0 -1.292494 0.618861 0.604063 15 1 0 1.644637 0.637423 1.649167 16 1 0 0.527605 2.079107 1.536974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3031907 3.7584326 2.3155792 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 226.3985789862 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 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. Initial guess 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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.404506594 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0024 ********************************************************************** 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 -- -11.17957 -11.17852 -11.17693 -11.17610 -11.17549 Alpha occ. eigenvalues -- -11.17469 -1.10895 -1.01718 -0.92289 -0.87998 Alpha occ. eigenvalues -- -0.82494 -0.70828 -0.66077 -0.60738 -0.60102 Alpha occ. eigenvalues -- -0.56702 -0.54526 -0.53448 -0.51056 -0.48069 Alpha occ. eigenvalues -- -0.44218 -0.26431 -0.25219 Alpha virt. eigenvalues -- 0.09473 0.10315 0.23952 0.29176 0.29854 Alpha virt. eigenvalues -- 0.31820 0.34541 0.35026 0.35505 0.35965 Alpha virt. eigenvalues -- 0.36677 0.39151 0.49089 0.50095 0.54159 Alpha virt. eigenvalues -- 0.57852 0.62114 0.83267 0.86628 0.95394 Alpha virt. eigenvalues -- 0.97597 0.98505 1.02479 1.03643 1.04302 Alpha virt. eigenvalues -- 1.05247 1.05539 1.10986 1.15123 1.21593 Alpha virt. eigenvalues -- 1.21994 1.23872 1.24709 1.31265 1.31319 Alpha virt. eigenvalues -- 1.34832 1.35556 1.35639 1.35817 1.36575 Alpha virt. eigenvalues -- 1.43089 1.45321 1.58365 1.60179 1.70300 Alpha virt. eigenvalues -- 1.74082 1.77879 2.05884 2.11394 2.31508 Alpha virt. eigenvalues -- 2.96684 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.263757 0.389300 0.391533 0.046121 -0.000524 -0.001676 2 H 0.389300 0.472082 -0.026128 -0.000524 -0.000083 0.000003 3 H 0.391533 -0.026128 0.478540 -0.001676 0.000003 -0.000167 4 C 0.046121 -0.000524 -0.001676 5.263757 0.389300 0.391533 5 H -0.000524 -0.000083 0.000003 0.389300 0.472082 -0.026128 6 H -0.001676 0.000003 -0.000167 0.391533 -0.026128 0.478540 7 C -0.053900 0.000456 0.001312 0.454513 -0.049523 -0.054058 8 H 0.002036 0.000127 -0.000112 -0.048003 -0.001848 0.002287 9 C -0.002212 -0.000020 0.000179 -0.072608 0.001915 0.000128 10 H 0.000097 0.000001 -0.000019 -0.000023 -0.000003 0.001688 11 H -0.000025 0.000000 0.000001 0.002124 -0.000062 0.000005 12 C 0.454513 -0.049523 -0.054058 -0.053900 0.000456 0.001312 13 C -0.072608 0.001915 0.000128 -0.002212 -0.000020 0.000179 14 H -0.048003 -0.001848 0.002287 0.002036 0.000127 -0.000112 15 H -0.000023 -0.000003 0.001688 0.000097 0.000001 -0.000019 16 H 0.002124 -0.000062 0.000005 -0.000025 0.000000 0.000001 7 8 9 10 11 12 1 C -0.053900 0.002036 -0.002212 0.000097 -0.000025 0.454513 2 H 0.000456 0.000127 -0.000020 0.000001 0.000000 -0.049523 3 H 0.001312 -0.000112 0.000179 -0.000019 0.000001 -0.054058 4 C 0.454513 -0.048003 -0.072608 -0.000023 0.002124 -0.053900 5 H -0.049523 -0.001848 0.001915 -0.000003 -0.000062 0.000456 6 H -0.054058 0.002287 0.000128 0.001688 0.000005 0.001312 7 C 5.857136 0.417309 0.472555 -0.052578 -0.050182 -0.500533 8 H 0.417309 0.512967 -0.047508 0.002176 -0.001644 -0.047471 9 C 0.472555 -0.047508 5.270113 0.392088 0.388876 -0.057715 10 H -0.052578 0.002176 0.392088 0.476579 -0.026269 0.001216 11 H -0.050182 -0.001644 0.388876 -0.026269 0.472712 0.000776 12 C -0.500533 -0.047471 -0.057715 0.001216 0.000776 5.857136 13 C -0.057715 0.003261 0.018047 -0.000134 -0.000230 0.472555 14 H -0.047471 -0.030105 0.003261 -0.000114 0.000165 0.417309 15 H 0.001216 -0.000114 -0.000134 -0.000147 -0.000001 -0.052578 16 H 0.000776 0.000165 -0.000230 -0.000001 -0.000098 -0.050182 13 14 15 16 1 C -0.072608 -0.048003 -0.000023 0.002124 2 H 0.001915 -0.001848 -0.000003 -0.000062 3 H 0.000128 0.002287 0.001688 0.000005 4 C -0.002212 0.002036 0.000097 -0.000025 5 H -0.000020 0.000127 0.000001 0.000000 6 H 0.000179 -0.000112 -0.000019 0.000001 7 C -0.057715 -0.047471 0.001216 0.000776 8 H 0.003261 -0.030105 -0.000114 0.000165 9 C 0.018047 0.003261 -0.000134 -0.000230 10 H -0.000134 -0.000114 -0.000147 -0.000001 11 H -0.000230 0.000165 -0.000001 -0.000098 12 C 0.472555 0.417309 -0.052578 -0.050182 13 C 5.270113 -0.047508 0.392088 0.388876 14 H -0.047508 0.512967 0.002176 -0.001644 15 H 0.392088 0.002176 0.476579 -0.026269 16 H 0.388876 -0.001644 -0.026269 0.472712 Mulliken charges: 1 1 C -0.370510 2 H 0.214306 3 H 0.206485 4 C -0.370510 5 H 0.214306 6 H 0.206485 7 C -0.339313 8 H 0.236478 9 C -0.366737 10 H 0.205442 11 H 0.213850 12 C -0.339313 13 C -0.366737 14 H 0.236478 15 H 0.205442 16 H 0.213850 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050280 4 C 0.050280 7 C -0.102836 9 C 0.052555 12 C -0.102836 13 C 0.052555 Electronic spatial extent (au): = 605.7361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3387 Y= 0.2157 Z= 0.0000 Tot= 0.4016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1546 YY= -37.6797 ZZ= -42.0272 XY= -0.5288 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.7992 YY= 1.2742 ZZ= -3.0734 XY= -0.5288 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3994 YYY= 4.1747 ZZZ= 0.0000 XYY= -0.6761 XXY= -2.1623 XXZ= 0.0000 XZZ= 4.3643 YZZ= -2.8663 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -139.3299 YYYY= -293.4970 ZZZZ= -426.6048 XXXY= -48.9460 XXXZ= 0.0000 YYYX= -49.3103 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -72.5511 XXZZ= -81.3851 YYZZ= -99.4861 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.8662 N-N= 2.263985789862D+02 E-N=-9.904696322275D+02 KE= 2.308421764595D+02 Symmetry A' KE= 1.149234774749D+02 Symmetry A" KE= 1.159186989846D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.008588745 0.037651186 0.009910911 2 1 -0.020263098 -0.001281758 0.014962295 3 1 0.002210607 0.000320722 0.013190778 4 6 -0.003577610 0.033774556 0.020882637 5 1 0.015421947 0.010088756 -0.017218795 6 1 0.012219822 0.003510011 0.004164380 7 6 -0.132960615 -0.026415886 0.089535562 8 1 -0.065659057 -0.015622246 0.040378398 9 6 0.002612549 -0.050135124 0.011632467 10 1 0.015747672 -0.000731492 -0.001470223 11 1 0.013093562 -0.000065834 -0.018854016 12 6 0.099045905 0.047509575 -0.119689975 13 6 0.027526572 -0.042196638 -0.010835220 14 1 0.046155380 0.020005778 -0.060456853 15 1 -0.001842219 -0.006336252 0.014392496 16 1 -0.018320160 -0.010075354 0.009475157 ------------------------------------------------------------------- Cartesian Forces: Max 0.132960615 RMS 0.040008590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.102434763 RMS 0.035615453 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 --- 0.00739 0.01715 0.01840 0.01918 0.03230 Eigenvalues --- 0.03297 0.03861 0.03912 0.04934 0.04950 Eigenvalues --- 0.04961 0.04963 0.05373 0.05872 0.07306 Eigenvalues --- 0.07532 0.07619 0.08011 0.08138 0.08824 Eigenvalues --- 0.08827 0.10305 0.10387 0.12499 0.15994 Eigenvalues --- 0.15997 0.17524 0.21948 0.34340 0.34341 Eigenvalues --- 0.34341 0.34341 0.34535 0.34536 0.34536 Eigenvalues --- 0.34536 0.34598 0.34598 0.38247 0.40552 Eigenvalues --- 0.41983 0.426331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: D32 D5 D35 D33 D2 1 0.22648 0.22475 0.22095 0.22095 0.21826 D4 D36 D1 D29 D31 1 0.21826 0.21541 0.21177 0.19882 0.19882 QST in optimization variable space. Eigenvectors 1 and 13 swapped, overlap= 1.0000 Tangent TS vect // Eig F Eigenval 1 R1 -0.00341 -0.00341 -0.02373 0.05373 2 R2 -0.00338 -0.00338 0.00000 0.01715 3 R3 0.55451 0.55451 0.00000 0.01840 4 R4 -0.05236 -0.05236 0.03115 0.01918 5 R5 -0.00341 -0.00341 0.07112 0.03230 6 R6 -0.00338 -0.00338 0.00000 0.03297 7 R7 -0.05236 -0.05236 0.07001 0.03861 8 R8 0.00000 0.00000 0.00000 0.03912 9 R9 0.05236 0.05236 0.01017 0.04934 10 R10 0.00341 0.00341 0.00000 0.04950 11 R11 0.00338 0.00338 -0.00967 0.04961 12 R12 -0.55451 -0.55451 0.00000 0.04963 13 R13 0.05236 0.05236 0.00000 0.00739 14 R14 0.00000 0.00000 0.00032 0.05872 15 R15 0.00341 0.00341 0.00000 0.07306 16 R16 0.00338 0.00338 0.00614 0.07532 17 A1 0.03075 0.03075 -0.00395 0.07619 18 A2 0.05273 0.05273 0.00000 0.08011 19 A3 0.02849 0.02849 -0.01354 0.08138 20 A4 -0.07854 -0.07854 0.00000 0.08824 21 A5 0.01744 0.01744 0.00400 0.08827 22 A6 -0.11036 -0.11036 0.00000 0.10305 23 A7 0.05273 0.05273 -0.07775 0.10387 24 A8 -0.07854 -0.07854 0.00000 0.12499 25 A9 -0.11036 -0.11036 -0.00051 0.15994 26 A10 0.03075 0.03075 0.00000 0.15997 27 A11 0.02849 0.02849 0.00000 0.17524 28 A12 0.01744 0.01744 0.06338 0.21948 29 A13 0.00445 0.00445 0.00027 0.34340 30 A14 0.00743 0.00743 0.00000 0.34341 31 A15 -0.01197 -0.01197 -0.01404 0.34341 32 A16 -0.03308 -0.03308 0.00000 0.34341 33 A17 -0.04411 -0.04411 0.00029 0.34535 34 A18 0.10541 0.10541 -0.00014 0.34536 35 A19 -0.05917 -0.05917 -0.00221 0.34536 36 A20 0.04677 0.04677 -0.01271 0.34536 37 A21 0.08368 0.08368 -0.02925 0.34598 38 A22 0.00743 0.00743 -0.00014 0.34598 39 A23 0.00445 0.00445 0.00000 0.38247 40 A24 -0.01197 -0.01197 0.00000 0.40552 41 A25 0.10541 0.10541 0.00386 0.41983 42 A26 0.04677 0.04677 -0.07133 0.42633 43 A27 0.08368 0.08368 0.000001000.00000 44 A28 -0.03308 -0.03308 0.000001000.00000 45 A29 -0.04411 -0.04411 0.000001000.00000 46 A30 -0.05917 -0.05917 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 -0.01706 -0.01706 0.000001000.00000 49 D3 -0.00992 -0.00992 0.000001000.00000 50 D4 0.01706 0.01706 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 0.00714 0.00714 0.000001000.00000 53 D7 0.00992 0.00992 0.000001000.00000 54 D8 -0.00714 -0.00714 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.04161 0.04161 0.000001000.00000 57 D11 0.03565 0.03565 0.000001000.00000 58 D12 -0.10412 -0.10412 0.000001000.00000 59 D13 -0.11008 -0.11008 0.000001000.00000 60 D14 0.04467 0.04467 0.000001000.00000 61 D15 0.03872 0.03872 0.000001000.00000 62 D16 -0.03872 -0.03872 0.000001000.00000 63 D17 -0.04467 -0.04467 0.000001000.00000 64 D18 -0.03565 -0.03565 0.000001000.00000 65 D19 -0.04161 -0.04161 0.000001000.00000 66 D20 0.11008 0.11008 0.000001000.00000 67 D21 0.10412 0.10412 0.000001000.00000 68 D22 0.04674 0.04674 0.000001000.00000 69 D23 -0.21389 -0.21389 0.000001000.00000 70 D24 -0.06105 -0.06105 0.000001000.00000 71 D25 0.04093 0.04093 0.000001000.00000 72 D26 -0.21970 -0.21970 0.000001000.00000 73 D27 -0.06685 -0.06685 0.000001000.00000 74 D28 0.00000 0.00000 0.000001000.00000 75 D29 0.00659 0.00659 0.000001000.00000 76 D30 0.02204 0.02204 0.000001000.00000 77 D31 -0.00659 -0.00659 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.01545 0.01545 0.000001000.00000 80 D34 -0.02204 -0.02204 0.000001000.00000 81 D35 -0.01545 -0.01545 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 0.06105 0.06105 0.000001000.00000 84 D38 -0.04674 -0.04674 0.000001000.00000 85 D39 0.21389 0.21389 0.000001000.00000 86 D40 0.06685 0.06685 0.000001000.00000 87 D41 -0.04093 -0.04093 0.000001000.00000 88 D42 0.21970 0.21970 0.000001000.00000 RFO step: Lambda0=6.271069330D-02 Lambda=-1.22618791D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.125 Iteration 1 RMS(Cart)= 0.03433739 RMS(Int)= 0.00286790 Iteration 2 RMS(Cart)= 0.00389981 RMS(Int)= 0.00045197 Iteration 3 RMS(Cart)= 0.00000335 RMS(Int)= 0.00045197 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045197 ClnCor: largest displacement from symmetrization is 9.82D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06758 -0.01427 0.00000 -0.00305 -0.00305 2.06452 R2 2.06435 -0.01258 0.00000 -0.00281 -0.00281 2.06154 R3 4.63940 0.09558 0.00000 0.22661 0.22674 4.86613 R4 2.68125 -0.06649 0.00000 -0.02503 -0.02505 2.65619 R5 2.06758 -0.01427 0.00000 -0.00305 -0.00305 2.06452 R6 2.06435 -0.01258 0.00000 -0.00281 -0.00281 2.06154 R7 2.68125 -0.06649 0.00000 -0.02503 -0.02505 2.65619 R8 2.06333 -0.04136 0.00000 -0.00552 -0.00552 2.05781 R9 2.68124 -0.07617 0.00000 0.00879 0.00881 2.69005 R10 2.06758 -0.01381 0.00000 -0.00071 -0.00071 2.06687 R11 2.06435 -0.01323 0.00000 -0.00064 -0.00064 2.06371 R12 4.63941 0.10243 0.00000 -0.14987 -0.15000 4.48941 R13 2.68124 -0.07617 0.00000 0.00879 0.00881 2.69005 R14 2.06333 -0.04136 0.00000 -0.00552 -0.00552 2.05781 R15 2.06758 -0.01381 0.00000 -0.00071 -0.00071 2.06687 R16 2.06435 -0.01323 0.00000 -0.00064 -0.00064 2.06371 A1 1.97875 0.01380 0.00000 0.01283 0.01279 1.99154 A2 1.96640 0.01064 0.00000 0.02028 0.02024 1.98663 A3 2.07397 -0.00862 0.00000 0.00804 0.00805 2.08202 A4 1.85799 -0.05041 0.00000 -0.03977 -0.03950 1.81850 A5 2.07600 -0.00889 0.00000 0.00394 0.00292 2.07892 A6 1.41102 0.04484 0.00000 -0.02460 -0.02473 1.38629 A7 1.96640 0.01064 0.00000 0.02028 0.02024 1.98663 A8 1.85799 -0.05041 0.00000 -0.03977 -0.03950 1.81850 A9 1.41102 0.04484 0.00000 -0.02460 -0.02473 1.38629 A10 1.97875 0.01380 0.00000 0.01283 0.01279 1.99154 A11 2.07397 -0.00862 0.00000 0.00804 0.00805 2.08202 A12 2.07600 -0.00889 0.00000 0.00394 0.00292 2.07892 A13 2.04263 -0.02901 0.00000 -0.00299 -0.00301 2.03962 A14 2.18921 0.05855 0.00000 0.01155 0.01153 2.20075 A15 2.05117 -0.02993 0.00000 -0.00873 -0.00873 2.04243 A16 2.07397 -0.00973 0.00000 -0.01356 -0.01445 2.05952 A17 2.07600 -0.00511 0.00000 -0.01611 -0.01797 2.05803 A18 1.41102 0.04296 0.00000 0.04855 0.04841 1.45943 A19 1.97875 0.01260 0.00000 -0.01791 -0.01886 1.95989 A20 1.96640 -0.05266 0.00000 0.00211 0.00222 1.96862 A21 1.85799 0.01278 0.00000 0.03174 0.03237 1.89036 A22 2.18921 0.05855 0.00000 0.01155 0.01153 2.20075 A23 2.04263 -0.02901 0.00000 -0.00299 -0.00301 2.03962 A24 2.05117 -0.02993 0.00000 -0.00873 -0.00873 2.04243 A25 1.41102 0.04296 0.00000 0.04855 0.04841 1.45943 A26 1.96640 -0.05266 0.00000 0.00211 0.00222 1.96862 A27 1.85799 0.01278 0.00000 0.03174 0.03237 1.89036 A28 2.07397 -0.00973 0.00000 -0.01356 -0.01445 2.05952 A29 2.07600 -0.00511 0.00000 -0.01611 -0.01797 2.05803 A30 1.97875 0.01260 0.00000 -0.01791 -0.01886 1.95989 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.17931 0.01166 0.00000 -0.00099 -0.00069 -2.18000 D3 2.05106 0.00838 0.00000 -0.00007 -0.00041 2.05065 D4 2.17931 -0.01166 0.00000 0.00099 0.00069 2.18000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.05282 -0.00328 0.00000 0.00092 0.00028 -2.05254 D7 -2.05106 -0.00838 0.00000 0.00007 0.00041 -2.05065 D8 2.05282 0.00328 0.00000 -0.00092 -0.00028 2.05254 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 2.45893 0.03235 0.00000 0.02785 0.02785 2.48677 D11 -0.70332 0.00870 0.00000 0.01772 0.01769 -0.68563 D12 -0.07669 0.03424 0.00000 -0.02028 -0.02036 -0.09705 D13 3.04425 0.01059 0.00000 -0.03041 -0.03052 3.01373 D14 -1.88856 0.06784 0.00000 0.03834 0.03816 -1.85040 D15 1.23238 0.04419 0.00000 0.02821 0.02801 1.26039 D16 -1.23238 -0.04419 0.00000 -0.02821 -0.02801 -1.26039 D17 1.88856 -0.06784 0.00000 -0.03834 -0.03816 1.85040 D18 0.70332 -0.00870 0.00000 -0.01772 -0.01769 0.68563 D19 -2.45893 -0.03235 0.00000 -0.02785 -0.02785 -2.48677 D20 -3.04425 -0.01059 0.00000 0.03041 0.03052 -3.01373 D21 0.07669 -0.03424 0.00000 0.02028 0.02036 0.09705 D22 0.04713 0.03092 0.00000 0.03001 0.02970 0.07683 D23 2.58275 0.03123 0.00000 -0.06000 -0.05945 2.52330 D24 -1.88856 0.06876 0.00000 0.00250 0.00258 -1.88598 D25 -3.11520 0.00719 0.00000 0.01990 0.01959 -3.09561 D26 -0.57958 0.00749 0.00000 -0.07011 -0.06956 -0.64914 D27 1.23229 0.04502 0.00000 -0.00761 -0.00753 1.22476 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.05106 0.00419 0.00000 0.00416 0.00388 2.05494 D30 -2.05282 -0.00502 0.00000 0.00558 0.00491 -2.04791 D31 -2.05106 -0.00419 0.00000 -0.00416 -0.00388 -2.05494 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.17931 -0.00921 0.00000 0.00143 0.00102 2.18033 D34 2.05282 0.00502 0.00000 -0.00558 -0.00491 2.04791 D35 -2.17931 0.00921 0.00000 -0.00143 -0.00102 -2.18033 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 1.88856 -0.06876 0.00000 -0.00250 -0.00258 1.88598 D38 -0.04713 -0.03092 0.00000 -0.03001 -0.02970 -0.07683 D39 -2.58275 -0.03123 0.00000 0.06000 0.05945 -2.52330 D40 -1.23229 -0.04502 0.00000 0.00761 0.00753 -1.22476 D41 3.11520 -0.00719 0.00000 -0.01990 -0.01959 3.09561 D42 0.57958 -0.00749 0.00000 0.07011 0.06956 0.64914 Item Value Threshold Converged? Maximum Force 0.102435 0.000450 NO RMS Force 0.035615 0.000300 NO Maximum Displacement 0.113289 0.001800 NO RMS Displacement 0.037293 0.001200 NO Predicted change in Energy=-1.934057D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.014605 0.385195 -0.699920 2 1 0 1.817292 -0.354335 -0.748304 3 1 0 0.486997 0.532489 -1.643339 4 6 0 -0.846302 -0.207755 0.978263 5 1 0 -0.681472 -1.150529 1.505104 6 1 0 -1.760490 -0.183639 0.383465 7 6 0 -0.363950 0.987186 1.539646 8 1 0 0.611921 0.945855 2.021076 9 6 0 -1.015772 2.252266 1.506594 10 1 0 -2.015603 2.303424 1.066158 11 1 0 -0.912802 2.903387 2.377258 12 6 0 1.124235 1.461375 0.197588 13 6 0 0.701071 2.799313 -0.041670 14 1 0 1.548040 1.244136 1.176875 15 1 0 0.313675 3.045614 -1.034405 16 1 0 1.299900 3.608432 0.381824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092498 0.000000 3 H 1.090919 1.832275 0.000000 4 C 2.575047 3.177618 3.032894 0.000000 5 H 3.177618 3.457686 3.756402 1.092498 0.000000 6 H 3.032894 3.756402 3.109979 1.090919 1.832275 7 C 2.697863 3.433979 3.325997 1.405596 2.161444 8 H 2.807189 3.288294 3.689771 2.131828 2.516728 9 C 3.532292 4.461523 3.890761 2.521817 3.419178 10 H 3.997598 5.004702 4.091526 2.771464 3.728589 11 H 4.418734 5.275917 4.872965 3.411864 4.153120 12 C 1.405596 2.161444 2.158220 2.697863 3.433979 13 C 2.521817 3.419178 2.783821 3.532292 4.461523 14 H 2.131828 2.516728 3.096104 2.807189 3.288294 15 H 2.771464 3.728589 2.591648 3.997598 5.004702 16 H 3.411864 4.153120 3.771408 4.418734 5.275917 6 7 8 9 10 6 H 0.000000 7 C 2.158220 0.000000 8 H 3.096104 1.088947 0.000000 9 C 2.783821 1.423514 2.149601 0.000000 10 H 2.591648 2.164401 3.107852 1.093738 0.000000 11 H 3.771408 2.162096 2.506706 1.092070 1.815243 12 C 3.325997 2.059288 1.962991 2.630329 3.364824 13 C 3.890761 2.630329 2.774558 2.375696 2.975484 14 H 3.689771 1.962991 1.295363 2.774558 3.719395 15 H 4.091526 3.364824 3.719395 2.975484 3.223158 16 H 4.872965 3.313590 3.201527 2.909747 3.628211 11 12 13 14 15 11 H 0.000000 12 C 3.313590 0.000000 13 C 2.909747 1.423514 0.000000 14 H 3.201527 1.088947 2.149601 0.000000 15 H 3.628211 2.164401 1.093738 3.107852 0.000000 16 H 3.061844 2.162096 1.092070 2.506706 1.815243 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377897 -1.212041 1.287523 2 1 0 -1.264424 -1.673406 1.728843 3 1 0 0.559359 -1.702060 1.554989 4 6 0 -0.377897 -1.212041 -1.287523 5 1 0 -1.264424 -1.673406 -1.728843 6 1 0 0.559359 -1.702060 -1.554989 7 6 0 -0.377897 0.169697 -1.029644 8 1 0 -1.302919 0.598934 -0.647681 9 6 0 0.727711 1.052304 -1.187848 10 1 0 1.651276 0.647653 -1.611579 11 1 0 0.525201 2.069116 -1.530922 12 6 0 -0.377897 0.169697 1.029644 13 6 0 0.727711 1.052304 1.187848 14 1 0 -1.302919 0.598934 0.647681 15 1 0 1.651276 0.647653 1.611579 16 1 0 0.525201 2.069116 1.530922 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3159408 3.6733230 2.2856788 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6071853370 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.38D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "D:\Physical\Part 1 - Cope Rearrangement\boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000254 Ang= -0.03 deg. Initial guess 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") 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 symmetry-blocked form, NReq=5820854. 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) = -231.431194856 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.026211073 0.060362401 0.005560571 2 1 -0.022191141 -0.005633802 0.016657554 3 1 0.003227425 -0.000114440 0.010999184 4 6 -0.016018247 0.046906650 0.043643347 5 1 0.018553010 0.007348721 -0.020085882 6 1 0.010255046 0.002124808 0.004661613 7 6 -0.107341430 -0.060507280 0.066462803 8 1 -0.053478628 -0.011884023 0.034280150 9 6 0.010883357 -0.016683450 -0.011925766 10 1 0.015370994 -0.000679799 -0.002061055 11 1 0.012073299 -0.001580744 -0.016044432 12 6 0.087518743 0.001582044 -0.109263829 13 6 -0.006165200 -0.022115721 0.003448773 14 1 0.038624994 0.017463439 -0.048779713 15 1 -0.002399189 -0.006342006 0.013964254 16 1 -0.015124108 -0.010246798 0.008482430 ------------------------------------------------------------------- Cartesian Forces: Max 0.109263829 RMS 0.035506599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094779662 RMS 0.029378879 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 --- -0.14499 0.00725 0.01702 0.01746 0.01840 Eigenvalues --- 0.03066 0.03283 0.04021 0.04782 0.04821 Eigenvalues --- 0.04840 0.05202 0.05664 0.05978 0.07233 Eigenvalues --- 0.07498 0.07641 0.07908 0.07939 0.08666 Eigenvalues --- 0.08741 0.10433 0.11847 0.12406 0.15985 Eigenvalues --- 0.15993 0.17614 0.22070 0.34335 0.34340 Eigenvalues --- 0.34341 0.34341 0.34525 0.34535 0.34536 Eigenvalues --- 0.34536 0.34595 0.34598 0.38248 0.38310 Eigenvalues --- 0.40582 0.427531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R3 R12 D26 D42 D39 1 0.55347 -0.53632 -0.22062 0.22062 0.21251 D23 D13 D20 D12 D21 1 -0.21251 -0.12330 0.12330 -0.11495 0.11495 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00377 -0.00377 0.01617 -0.14499 2 R2 -0.00369 -0.00369 0.00000 0.00725 3 R3 0.55347 0.55347 0.00000 0.01702 4 R4 -0.05314 -0.05314 0.01309 0.01746 5 R5 -0.00377 -0.00377 0.00000 0.01840 6 R6 -0.00369 -0.00369 -0.01477 0.03066 7 R7 -0.05314 -0.05314 0.00000 0.03283 8 R8 -0.00123 -0.00123 0.00000 0.04021 9 R9 0.04932 0.04932 0.00004 0.04782 10 R10 0.00293 0.00293 0.00000 0.04821 11 R11 0.00292 0.00292 -0.00440 0.04840 12 R12 -0.53632 -0.53632 0.00000 0.05202 13 R13 0.04932 0.04932 0.01813 0.05664 14 R14 -0.00123 -0.00123 0.05147 0.05978 15 R15 0.00293 0.00293 0.00000 0.07233 16 R16 0.00292 0.00292 0.00930 0.07498 17 A1 0.02992 0.02992 -0.01399 0.07641 18 A2 0.06286 0.06286 0.00000 0.07908 19 A3 0.02788 0.02788 -0.00996 0.07939 20 A4 -0.08953 -0.08953 -0.00913 0.08666 21 A5 0.01144 0.01144 0.00000 0.08741 22 A6 -0.10682 -0.10682 0.00000 0.10433 23 A7 0.06286 0.06286 -0.08087 0.11847 24 A8 -0.08953 -0.08953 0.00000 0.12406 25 A9 -0.10682 -0.10682 -0.00024 0.15985 26 A10 0.02992 0.02992 0.00000 0.15993 27 A11 0.02788 0.02788 0.00000 0.17614 28 A12 0.01144 0.01144 0.05651 0.22070 29 A13 0.00255 0.00255 -0.01025 0.34335 30 A14 0.01127 0.01127 -0.00285 0.34340 31 A15 -0.01402 -0.01402 0.00000 0.34341 32 A16 -0.03924 -0.03924 0.00000 0.34341 33 A17 -0.05295 -0.05295 0.00008 0.34525 34 A18 0.10519 0.10519 -0.00043 0.34535 35 A19 -0.07148 -0.07148 0.00000 0.34536 36 A20 0.05293 0.05293 0.00000 0.34536 37 A21 0.09122 0.09122 -0.02816 0.34595 38 A22 0.01127 0.01127 0.00000 0.34598 39 A23 0.00255 0.00255 0.01552 0.38248 40 A24 -0.01402 -0.01402 0.00000 0.38310 41 A25 0.10519 0.10519 0.00000 0.40582 42 A26 0.05293 0.05293 -0.06474 0.42753 43 A27 0.09122 0.09122 0.000001000.00000 44 A28 -0.03924 -0.03924 0.000001000.00000 45 A29 -0.05295 -0.05295 0.000001000.00000 46 A30 -0.07148 -0.07148 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 -0.01230 -0.01230 0.000001000.00000 49 D3 -0.01109 -0.01109 0.000001000.00000 50 D4 0.01230 0.01230 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 0.00121 0.00121 0.000001000.00000 53 D7 0.01109 0.01109 0.000001000.00000 54 D8 -0.00121 -0.00121 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.02952 0.02952 0.000001000.00000 57 D11 0.02117 0.02117 0.000001000.00000 58 D12 -0.11495 -0.11495 0.000001000.00000 59 D13 -0.12330 -0.12330 0.000001000.00000 60 D14 0.04563 0.04563 0.000001000.00000 61 D15 0.03728 0.03728 0.000001000.00000 62 D16 -0.03728 -0.03728 0.000001000.00000 63 D17 -0.04563 -0.04563 0.000001000.00000 64 D18 -0.02117 -0.02117 0.000001000.00000 65 D19 -0.02952 -0.02952 0.000001000.00000 66 D20 0.12330 0.12330 0.000001000.00000 67 D21 0.11495 0.11495 0.000001000.00000 68 D22 0.05493 0.05493 0.000001000.00000 69 D23 -0.21251 -0.21251 0.000001000.00000 70 D24 -0.05703 -0.05703 0.000001000.00000 71 D25 0.04683 0.04683 0.000001000.00000 72 D26 -0.22062 -0.22062 0.000001000.00000 73 D27 -0.06514 -0.06514 0.000001000.00000 74 D28 0.00000 0.00000 0.000001000.00000 75 D29 0.00604 0.00604 0.000001000.00000 76 D30 0.01860 0.01860 0.000001000.00000 77 D31 -0.00604 -0.00604 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.01256 0.01256 0.000001000.00000 80 D34 -0.01860 -0.01860 0.000001000.00000 81 D35 -0.01256 -0.01256 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 0.05703 0.05703 0.000001000.00000 84 D38 -0.05493 -0.05493 0.000001000.00000 85 D39 0.21251 0.21251 0.000001000.00000 86 D40 0.06514 0.06514 0.000001000.00000 87 D41 -0.04683 -0.04683 0.000001000.00000 88 D42 0.22062 0.22062 0.000001000.00000 RFO step: Lambda0=1.782035564D-03 Lambda=-8.18557437D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.717 Iteration 1 RMS(Cart)= 0.07567529 RMS(Int)= 0.00260859 Iteration 2 RMS(Cart)= 0.00358247 RMS(Int)= 0.00049386 Iteration 3 RMS(Cart)= 0.00001068 RMS(Int)= 0.00049379 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00049379 ClnCor: largest displacement from symmetrization is 1.28D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06452 -0.01323 0.00000 -0.01011 -0.01011 2.05441 R2 2.06154 -0.01109 0.00000 -0.00819 -0.00819 2.05335 R3 4.86613 0.09478 0.00000 0.14975 0.15010 5.01623 R4 2.65619 -0.08098 0.00000 -0.05635 -0.05639 2.59980 R5 2.06452 -0.01323 0.00000 -0.01011 -0.01011 2.05441 R6 2.06154 -0.01109 0.00000 -0.00819 -0.00819 2.05335 R7 2.65619 -0.08098 0.00000 -0.05635 -0.05639 2.59980 R8 2.05781 -0.03232 0.00000 -0.02283 -0.02283 2.03498 R9 2.69005 -0.04003 0.00000 -0.02008 -0.02006 2.66999 R10 2.06687 -0.01325 0.00000 -0.01074 -0.01074 2.05612 R11 2.06371 -0.01260 0.00000 -0.01014 -0.01014 2.05358 R12 4.48941 0.05702 0.00000 0.15791 0.15756 4.64697 R13 2.69005 -0.04003 0.00000 -0.02008 -0.02006 2.66999 R14 2.05781 -0.03232 0.00000 -0.02283 -0.02283 2.03498 R15 2.06687 -0.01325 0.00000 -0.01074 -0.01074 2.05612 R16 2.06371 -0.01260 0.00000 -0.01014 -0.01014 2.05358 A1 1.99154 0.01088 0.00000 0.00613 0.00562 1.99716 A2 1.98663 0.00788 0.00000 0.00064 0.00052 1.98715 A3 2.08202 -0.00458 0.00000 -0.00478 -0.00512 2.07690 A4 1.81850 -0.03994 0.00000 -0.04990 -0.04993 1.76857 A5 2.07892 -0.00535 0.00000 -0.00505 -0.00407 2.07485 A6 1.38629 0.02940 0.00000 0.05795 0.05751 1.44379 A7 1.98663 0.00788 0.00000 0.00064 0.00052 1.98715 A8 1.81850 -0.03994 0.00000 -0.04990 -0.04993 1.76857 A9 1.38629 0.02940 0.00000 0.05795 0.05751 1.44379 A10 1.99154 0.01088 0.00000 0.00613 0.00562 1.99716 A11 2.08202 -0.00458 0.00000 -0.00478 -0.00512 2.07690 A12 2.07892 -0.00535 0.00000 -0.00505 -0.00407 2.07485 A13 2.03962 -0.02245 0.00000 -0.01861 -0.01889 2.02073 A14 2.20075 0.04267 0.00000 0.03063 0.03061 2.23135 A15 2.04243 -0.02072 0.00000 -0.01298 -0.01324 2.02919 A16 2.05952 -0.00906 0.00000 -0.00966 -0.00815 2.05137 A17 2.05803 -0.00655 0.00000 -0.00045 -0.00050 2.05753 A18 1.45943 0.03967 0.00000 0.05811 0.05716 1.51659 A19 1.95989 0.01236 0.00000 0.02083 0.01979 1.97969 A20 1.96862 -0.04365 0.00000 -0.06964 -0.06986 1.89877 A21 1.89036 0.00813 0.00000 -0.00405 -0.00395 1.88640 A22 2.20075 0.04267 0.00000 0.03063 0.03061 2.23135 A23 2.03962 -0.02245 0.00000 -0.01861 -0.01889 2.02073 A24 2.04243 -0.02072 0.00000 -0.01298 -0.01324 2.02919 A25 1.45943 0.03967 0.00000 0.05811 0.05716 1.51659 A26 1.96862 -0.04365 0.00000 -0.06964 -0.06986 1.89877 A27 1.89036 0.00813 0.00000 -0.00405 -0.00395 1.88640 A28 2.05952 -0.00906 0.00000 -0.00966 -0.00815 2.05137 A29 2.05803 -0.00655 0.00000 -0.00045 -0.00050 2.05753 A30 1.95989 0.01236 0.00000 0.02083 0.01979 1.97969 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.18000 0.01004 0.00000 0.02758 0.02708 -2.15292 D3 2.05065 0.00693 0.00000 0.01801 0.01841 2.06905 D4 2.18000 -0.01004 0.00000 -0.02758 -0.02708 2.15292 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.05254 -0.00312 0.00000 -0.00957 -0.00868 -2.06121 D7 -2.05065 -0.00693 0.00000 -0.01801 -0.01841 -2.06905 D8 2.05254 0.00312 0.00000 0.00957 0.00868 2.06121 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 2.48677 0.03378 0.00000 0.07902 0.07915 2.56592 D11 -0.68563 0.01347 0.00000 0.04066 0.04065 -0.64498 D12 -0.09705 0.02855 0.00000 0.08433 0.08427 -0.01278 D13 3.01373 0.00824 0.00000 0.04597 0.04577 3.05951 D14 -1.85040 0.05829 0.00000 0.11034 0.11040 -1.73999 D15 1.26039 0.03798 0.00000 0.07198 0.07190 1.33229 D16 -1.26039 -0.03798 0.00000 -0.07198 -0.07190 -1.33229 D17 1.85040 -0.05829 0.00000 -0.11034 -0.11040 1.73999 D18 0.68563 -0.01347 0.00000 -0.04066 -0.04065 0.64498 D19 -2.48677 -0.03378 0.00000 -0.07902 -0.07915 -2.56592 D20 -3.01373 -0.00824 0.00000 -0.04597 -0.04577 -3.05951 D21 0.09705 -0.02855 0.00000 -0.08433 -0.08427 0.01278 D22 0.07683 0.02502 0.00000 0.06104 0.06110 0.13793 D23 2.52330 0.02503 0.00000 0.08479 0.08519 2.60850 D24 -1.88598 0.05455 0.00000 0.11041 0.11096 -1.77502 D25 -3.09561 0.00466 0.00000 0.02253 0.02235 -3.07326 D26 -0.64914 0.00467 0.00000 0.04629 0.04645 -0.60269 D27 1.22476 0.03419 0.00000 0.07191 0.07222 1.29698 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.05494 0.00251 0.00000 0.00706 0.00580 2.06074 D30 -2.04791 -0.00594 0.00000 -0.01763 -0.01790 -2.06581 D31 -2.05494 -0.00251 0.00000 -0.00706 -0.00580 -2.06074 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.18033 -0.00844 0.00000 -0.02469 -0.02370 2.15664 D34 2.04791 0.00594 0.00000 0.01763 0.01790 2.06581 D35 -2.18033 0.00844 0.00000 0.02469 0.02370 -2.15664 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 1.88598 -0.05455 0.00000 -0.11041 -0.11096 1.77502 D38 -0.07683 -0.02502 0.00000 -0.06104 -0.06110 -0.13793 D39 -2.52330 -0.02503 0.00000 -0.08479 -0.08519 -2.60850 D40 -1.22476 -0.03419 0.00000 -0.07191 -0.07222 -1.29698 D41 3.09561 -0.00466 0.00000 -0.02253 -0.02235 3.07326 D42 0.64914 -0.00467 0.00000 -0.04629 -0.04645 0.60269 Item Value Threshold Converged? Maximum Force 0.094780 0.000450 NO RMS Force 0.029379 0.000300 NO Maximum Displacement 0.324085 0.001800 NO RMS Displacement 0.076126 0.001200 NO Predicted change in Energy=-1.083233D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.047581 0.403578 -0.717798 2 1 0 1.837416 -0.340886 -0.779650 3 1 0 0.476738 0.530256 -1.633637 4 6 0 -0.870728 -0.207663 1.012150 5 1 0 -0.716370 -1.154612 1.523376 6 1 0 -1.750151 -0.179309 0.374591 7 6 0 -0.452332 0.953897 1.619127 8 1 0 0.467279 0.886671 2.175400 9 6 0 -1.040956 2.235701 1.536781 10 1 0 -2.003413 2.315975 1.035688 11 1 0 -0.944191 2.895536 2.394794 12 6 0 1.214113 1.484886 0.116312 13 6 0 0.736140 2.801947 -0.065820 14 1 0 1.719538 1.285685 1.046101 15 1 0 0.280254 3.043632 -1.023744 16 1 0 1.320428 3.617123 0.352541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087149 0.000000 3 H 1.086586 1.827465 0.000000 4 C 2.654476 3.249975 3.059473 0.000000 5 H 3.249975 3.533823 3.772137 1.087149 0.000000 6 H 3.059473 3.772137 3.081477 1.086586 1.827465 7 C 2.830867 3.559992 3.409269 1.375754 2.127134 8 H 2.990104 3.480875 3.825687 2.083502 2.448060 9 C 3.577959 4.504408 3.906852 2.504844 3.405843 10 H 4.005064 5.010622 4.057738 2.766275 3.733537 11 H 4.457044 5.318728 4.882811 3.398080 4.149093 12 C 1.375754 2.127134 2.125408 2.830867 3.559992 13 C 2.504844 3.405843 2.772349 3.577959 4.504408 14 H 2.083502 2.448060 3.048971 2.990104 3.480875 15 H 2.766275 3.733537 2.593768 4.005064 5.010622 16 H 3.398080 4.149093 3.766359 4.457044 5.318728 6 7 8 9 10 6 H 0.000000 7 C 2.125408 0.000000 8 H 3.048971 1.076867 0.000000 9 C 2.772349 1.412898 2.121907 0.000000 10 H 2.593768 2.145113 3.073463 1.088054 0.000000 11 H 3.766359 2.147916 2.464938 1.086706 1.817970 12 C 3.409269 2.305958 2.270565 2.768898 3.447962 13 C 3.906852 2.768898 2.960343 2.459072 2.992430 14 H 3.825687 2.270565 1.732824 2.960343 3.862897 15 H 4.057738 3.447962 3.862897 2.992430 3.160045 16 H 4.882811 3.440885 3.392056 2.981089 3.634226 11 12 13 14 15 11 H 0.000000 12 C 3.440885 0.000000 13 C 2.981089 1.412898 0.000000 14 H 3.392056 1.076867 2.121907 0.000000 15 H 3.634226 2.145113 1.088054 3.073463 0.000000 16 H 3.133686 2.147916 1.086706 2.464938 1.817970 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377504 -1.200412 1.327238 2 1 0 -1.250891 -1.675571 1.766911 3 1 0 0.562328 -1.702211 1.540738 4 6 0 -0.377504 -1.200412 -1.327238 5 1 0 -1.250891 -1.675571 -1.766911 6 1 0 0.562328 -1.702211 -1.540738 7 6 0 -0.377504 0.164261 -1.152979 8 1 0 -1.319746 0.599810 -0.866412 9 6 0 0.722258 1.047970 -1.229536 10 1 0 1.669411 0.643095 -1.580022 11 1 0 0.535402 2.063962 -1.566843 12 6 0 -0.377504 0.164261 1.152979 13 6 0 0.722258 1.047970 1.229536 14 1 0 -1.319746 0.599810 0.866412 15 1 0 1.669411 0.643095 1.580022 16 1 0 0.535402 2.063962 1.566843 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3533652 3.3726369 2.1754179 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 222.6935630518 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.68D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "D:\Physical\Part 1 - Cope Rearrangement\boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000002 Ang= 0.00 deg. Initial guess 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") 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 symmetry-blocked form, NReq=5820854. 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) = -231.508027819 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.013667766 0.038252788 -0.007149850 2 1 -0.019110239 -0.007382255 0.015525979 3 1 0.002255138 -0.001868177 0.007304618 4 6 -0.020074097 0.027501441 0.023278861 5 1 0.017931938 0.004420689 -0.017878985 6 1 0.007401921 -0.000228230 0.002663203 7 6 -0.050179891 -0.025413520 0.032464456 8 1 -0.016938051 -0.003226879 0.016426495 9 6 0.011967295 -0.013529544 -0.016911132 10 1 0.011169304 0.001330740 -0.001466245 11 1 0.010953440 0.000297394 -0.013535097 12 6 0.041270739 0.003725876 -0.050006533 13 6 -0.011959028 -0.021153314 0.004665838 14 1 0.017300531 0.007682741 -0.014450162 15 1 -0.002321067 -0.002967768 0.010699491 16 1 -0.013335697 -0.007441982 0.008369063 ------------------------------------------------------------------- Cartesian Forces: Max 0.050179891 RMS 0.018543903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036314933 RMS 0.012527314 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 --- -0.09532 0.00661 0.01605 0.01744 0.01846 Eigenvalues --- 0.02726 0.03181 0.04450 0.04993 0.05004 Eigenvalues --- 0.05189 0.05631 0.05929 0.06585 0.06967 Eigenvalues --- 0.07597 0.07684 0.08016 0.08266 0.08426 Eigenvalues --- 0.08707 0.10485 0.12177 0.15834 0.15965 Eigenvalues --- 0.16475 0.17853 0.31534 0.34322 0.34340 Eigenvalues --- 0.34341 0.34341 0.34524 0.34535 0.34536 Eigenvalues --- 0.34536 0.34598 0.37323 0.38612 0.39440 Eigenvalues --- 0.40715 0.504231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R3 R12 D26 D42 D39 1 0.59735 -0.50920 -0.21155 0.21155 0.19456 D23 A25 A18 D13 D20 1 -0.19456 0.11869 0.11869 -0.11228 0.11228 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00616 -0.00616 0.02087 -0.09532 2 R2 -0.00564 -0.00564 0.00000 0.00661 3 R3 0.59735 0.59735 -0.01448 0.01605 4 R4 -0.06686 -0.06686 0.00000 0.01744 5 R5 -0.00616 -0.00616 0.00000 0.01846 6 R6 -0.00564 -0.00564 -0.01943 0.02726 7 R7 -0.06686 -0.06686 0.00000 0.03181 8 R8 -0.00650 -0.00650 0.00000 0.04450 9 R9 0.04537 0.04537 0.01456 0.04993 10 R10 0.00051 0.00051 0.00279 0.05004 11 R11 0.00064 0.00064 0.00000 0.05189 12 R12 -0.50920 -0.50920 0.00000 0.05631 13 R13 0.04537 0.04537 0.00176 0.05929 14 R14 -0.00650 -0.00650 0.00386 0.06585 15 R15 0.00051 0.00051 0.00000 0.06967 16 R16 0.00064 0.00064 0.00229 0.07597 17 A1 0.03230 0.03230 0.00000 0.07684 18 A2 0.06169 0.06169 -0.00580 0.08016 19 A3 0.02806 0.02806 -0.00325 0.08266 20 A4 -0.09996 -0.09996 0.00000 0.08426 21 A5 0.01040 0.01040 0.00603 0.08707 22 A6 -0.09608 -0.09608 0.00000 0.10485 23 A7 0.06169 0.06169 0.00000 0.12177 24 A8 -0.09996 -0.09996 0.01039 0.15834 25 A9 -0.09608 -0.09608 0.00000 0.15965 26 A10 0.03230 0.03230 0.01540 0.16475 27 A11 0.02806 0.02806 0.00000 0.17853 28 A12 0.01040 0.01040 0.00693 0.31534 29 A13 -0.00022 -0.00022 -0.00953 0.34322 30 A14 0.01559 0.01559 -0.00060 0.34340 31 A15 -0.01629 -0.01629 0.00000 0.34341 32 A16 -0.03898 -0.03898 0.00000 0.34341 33 A17 -0.05714 -0.05714 -0.00757 0.34524 34 A18 0.11869 0.11869 0.00036 0.34535 35 A19 -0.06312 -0.06312 0.00000 0.34536 36 A20 0.03697 0.03697 0.00000 0.34536 37 A21 0.09327 0.09327 0.00000 0.34598 38 A22 0.01559 0.01559 0.00074 0.37323 39 A23 -0.00022 -0.00022 0.00000 0.38612 40 A24 -0.01629 -0.01629 -0.00486 0.39440 41 A25 0.11869 0.11869 0.00000 0.40715 42 A26 0.03697 0.03697 -0.04321 0.50423 43 A27 0.09327 0.09327 0.000001000.00000 44 A28 -0.03898 -0.03898 0.000001000.00000 45 A29 -0.05714 -0.05714 0.000001000.00000 46 A30 -0.06312 -0.06312 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 -0.00591 -0.00591 0.000001000.00000 49 D3 -0.00502 -0.00502 0.000001000.00000 50 D4 0.00591 0.00591 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 0.00089 0.00089 0.000001000.00000 53 D7 0.00502 0.00502 0.000001000.00000 54 D8 -0.00089 -0.00089 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.05068 0.05068 0.000001000.00000 57 D11 0.03322 0.03322 0.000001000.00000 58 D12 -0.09481 -0.09481 0.000001000.00000 59 D13 -0.11228 -0.11228 0.000001000.00000 60 D14 0.07158 0.07158 0.000001000.00000 61 D15 0.05411 0.05411 0.000001000.00000 62 D16 -0.05411 -0.05411 0.000001000.00000 63 D17 -0.07158 -0.07158 0.000001000.00000 64 D18 -0.03322 -0.03322 0.000001000.00000 65 D19 -0.05068 -0.05068 0.000001000.00000 66 D20 0.11228 0.11228 0.000001000.00000 67 D21 0.09481 0.09481 0.000001000.00000 68 D22 0.06907 0.06907 0.000001000.00000 69 D23 -0.19456 -0.19456 0.000001000.00000 70 D24 -0.03129 -0.03129 0.000001000.00000 71 D25 0.05208 0.05208 0.000001000.00000 72 D26 -0.21155 -0.21155 0.000001000.00000 73 D27 -0.04828 -0.04828 0.000001000.00000 74 D28 0.00000 0.00000 0.000001000.00000 75 D29 0.00533 0.00533 0.000001000.00000 76 D30 0.00921 0.00921 0.000001000.00000 77 D31 -0.00533 -0.00533 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 0.00389 0.00389 0.000001000.00000 80 D34 -0.00921 -0.00921 0.000001000.00000 81 D35 -0.00389 -0.00389 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 0.03129 0.03129 0.000001000.00000 84 D38 -0.06907 -0.06907 0.000001000.00000 85 D39 0.19456 0.19456 0.000001000.00000 86 D40 0.04828 0.04828 0.000001000.00000 87 D41 -0.05208 -0.05208 0.000001000.00000 88 D42 0.21155 0.21155 0.000001000.00000 RFO step: Lambda0=4.368175603D-03 Lambda=-2.29358674D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.961 Iteration 1 RMS(Cart)= 0.07222455 RMS(Int)= 0.00403440 Iteration 2 RMS(Cart)= 0.00395588 RMS(Int)= 0.00157429 Iteration 3 RMS(Cart)= 0.00001419 RMS(Int)= 0.00157425 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00157425 ClnCor: largest displacement from symmetrization is 1.78D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05441 -0.00971 0.00000 -0.01253 -0.01253 2.04189 R2 2.05335 -0.00756 0.00000 -0.00867 -0.00867 2.04468 R3 5.01623 0.03473 0.00000 -0.11839 -0.11793 4.89830 R4 2.59980 -0.03631 0.00000 -0.02317 -0.02321 2.57659 R5 2.05441 -0.00971 0.00000 -0.01253 -0.01253 2.04189 R6 2.05335 -0.00756 0.00000 -0.00867 -0.00867 2.04468 R7 2.59980 -0.03631 0.00000 -0.02317 -0.02321 2.57659 R8 2.03498 -0.00578 0.00000 0.01198 0.01198 2.04696 R9 2.66999 -0.02334 0.00000 -0.01553 -0.01553 2.65446 R10 2.05612 -0.00911 0.00000 -0.01276 -0.01276 2.04336 R11 2.05358 -0.00953 0.00000 -0.01400 -0.01400 2.03958 R12 4.64697 0.00370 0.00000 -0.06973 -0.07019 4.57679 R13 2.66999 -0.02334 0.00000 -0.01553 -0.01553 2.65446 R14 2.03498 -0.00578 0.00000 0.01198 0.01198 2.04696 R15 2.05612 -0.00911 0.00000 -0.01276 -0.01276 2.04336 R16 2.05358 -0.00953 0.00000 -0.01400 -0.01400 2.03958 A1 1.99716 0.00542 0.00000 0.00018 -0.00164 1.99552 A2 1.98715 -0.00299 0.00000 -0.09656 -0.09859 1.88856 A3 2.07690 0.00104 0.00000 0.01927 0.01974 2.09665 A4 1.76857 -0.01630 0.00000 0.00366 0.00241 1.77098 A5 2.07485 -0.00083 0.00000 0.01136 0.01041 2.08526 A6 1.44379 0.00870 0.00000 0.04254 0.04563 1.48942 A7 1.98715 -0.00299 0.00000 -0.09656 -0.09859 1.88856 A8 1.76857 -0.01630 0.00000 0.00366 0.00241 1.77098 A9 1.44379 0.00870 0.00000 0.04254 0.04563 1.48942 A10 1.99716 0.00542 0.00000 0.00018 -0.00164 1.99552 A11 2.07690 0.00104 0.00000 0.01927 0.01974 2.09665 A12 2.07485 -0.00083 0.00000 0.01136 0.01041 2.08526 A13 2.02073 0.00002 0.00000 0.03135 0.03106 2.05179 A14 2.23135 0.00261 0.00000 -0.05673 -0.05742 2.17393 A15 2.02919 -0.00328 0.00000 0.02243 0.02222 2.05141 A16 2.05137 -0.00167 0.00000 0.01879 0.01790 2.06927 A17 2.05753 -0.00154 0.00000 0.02670 0.02592 2.08344 A18 1.51659 0.01549 0.00000 0.03281 0.03587 1.55246 A19 1.97969 0.00651 0.00000 0.03714 0.03032 2.01001 A20 1.89877 -0.01900 0.00000 -0.06652 -0.06817 1.83060 A21 1.88640 -0.00184 0.00000 -0.09129 -0.09319 1.79321 A22 2.23135 0.00261 0.00000 -0.05673 -0.05742 2.17393 A23 2.02073 0.00002 0.00000 0.03135 0.03106 2.05179 A24 2.02919 -0.00328 0.00000 0.02243 0.02222 2.05141 A25 1.51659 0.01549 0.00000 0.03281 0.03587 1.55246 A26 1.89877 -0.01900 0.00000 -0.06652 -0.06817 1.83060 A27 1.88640 -0.00184 0.00000 -0.09129 -0.09319 1.79321 A28 2.05137 -0.00167 0.00000 0.01879 0.01790 2.06927 A29 2.05753 -0.00154 0.00000 0.02670 0.02592 2.08344 A30 1.97969 0.00651 0.00000 0.03714 0.03032 2.01001 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.15292 0.00579 0.00000 0.04863 0.04768 -2.10524 D3 2.06905 0.00464 0.00000 0.03041 0.02919 2.09825 D4 2.15292 -0.00579 0.00000 -0.04863 -0.04768 2.10524 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.06121 -0.00115 0.00000 -0.01822 -0.01849 -2.07970 D7 -2.06905 -0.00464 0.00000 -0.03041 -0.02919 -2.09825 D8 2.06121 0.00115 0.00000 0.01822 0.01849 2.07970 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 2.56592 0.02495 0.00000 0.17734 0.17650 2.74242 D11 -0.64498 0.01306 0.00000 0.12499 0.12462 -0.52036 D12 -0.01278 0.01249 0.00000 0.11836 0.11831 0.10553 D13 3.05951 0.00059 0.00000 0.06601 0.06643 3.12593 D14 -1.73999 0.02639 0.00000 0.09176 0.09061 -1.64938 D15 1.33229 0.01450 0.00000 0.03942 0.03872 1.37102 D16 -1.33229 -0.01450 0.00000 -0.03942 -0.03872 -1.37102 D17 1.73999 -0.02639 0.00000 -0.09176 -0.09061 1.64938 D18 0.64498 -0.01306 0.00000 -0.12499 -0.12462 0.52036 D19 -2.56592 -0.02495 0.00000 -0.17734 -0.17650 -2.74242 D20 -3.05951 -0.00059 0.00000 -0.06601 -0.06643 -3.12593 D21 0.01278 -0.01249 0.00000 -0.11836 -0.11831 -0.10553 D22 0.13793 0.00957 0.00000 0.03775 0.03694 0.17487 D23 2.60850 0.01699 0.00000 0.17619 0.17622 2.78472 D24 -1.77502 0.02308 0.00000 0.09332 0.09265 -1.68237 D25 -3.07326 -0.00226 0.00000 -0.01453 -0.01463 -3.08789 D26 -0.60269 0.00516 0.00000 0.12391 0.12465 -0.47804 D27 1.29698 0.01125 0.00000 0.04104 0.04107 1.33805 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.06074 0.00147 0.00000 0.02370 0.02203 2.08277 D30 -2.06581 -0.00345 0.00000 -0.02900 -0.02721 -2.09302 D31 -2.06074 -0.00147 0.00000 -0.02370 -0.02203 -2.08277 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.15664 -0.00492 0.00000 -0.05270 -0.04924 2.10739 D34 2.06581 0.00345 0.00000 0.02900 0.02721 2.09302 D35 -2.15664 0.00492 0.00000 0.05270 0.04924 -2.10739 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 1.77502 -0.02308 0.00000 -0.09332 -0.09265 1.68237 D38 -0.13793 -0.00957 0.00000 -0.03775 -0.03694 -0.17487 D39 -2.60850 -0.01699 0.00000 -0.17619 -0.17622 -2.78472 D40 -1.29698 -0.01125 0.00000 -0.04104 -0.04107 -1.33805 D41 3.07326 0.00226 0.00000 0.01453 0.01463 3.08789 D42 0.60269 -0.00516 0.00000 -0.12391 -0.12465 0.47804 Item Value Threshold Converged? Maximum Force 0.036315 0.000450 NO RMS Force 0.012527 0.000300 NO Maximum Displacement 0.237658 0.001800 NO RMS Displacement 0.073462 0.001200 NO Predicted change in Energy=-3.057828D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.019889 0.422873 -0.693807 2 1 0 1.715939 -0.402719 -0.731698 3 1 0 0.451394 0.568825 -1.602778 4 6 0 -0.853319 -0.173997 0.995469 5 1 0 -0.645216 -1.155067 1.397613 6 1 0 -1.732792 -0.127134 0.366941 7 6 0 -0.448966 0.941137 1.667805 8 1 0 0.443786 0.863312 2.276303 9 6 0 -1.024458 2.213832 1.518853 10 1 0 -1.943966 2.302844 0.956900 11 1 0 -0.888165 2.950656 2.295641 12 6 0 1.264062 1.486968 0.122981 13 6 0 0.725797 2.771525 -0.059542 14 1 0 1.823404 1.302906 1.032152 15 1 0 0.207765 2.988461 -0.983550 16 1 0 1.206194 3.617993 0.406930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080520 0.000000 3 H 1.081996 1.817073 0.000000 4 C 2.592069 3.104273 3.000825 0.000000 5 H 3.104273 3.267269 3.629973 1.080520 0.000000 6 H 3.000825 3.629973 3.022386 1.081996 1.817073 7 C 2.829018 3.500054 3.412620 1.363473 2.122637 8 H 3.057358 3.502753 3.890250 2.097386 2.455987 9 C 3.504676 4.406938 3.824757 2.450499 3.392345 10 H 3.878603 4.854517 3.911076 2.706610 3.719963 11 H 4.355130 5.214525 4.760799 3.384541 4.209803 12 C 1.363473 2.122637 2.116992 2.829018 3.500054 13 C 2.450499 3.392345 2.703472 3.504676 4.406938 14 H 2.097386 2.455987 3.060088 3.057358 3.502753 15 H 2.706610 3.719963 2.509470 3.878603 4.854517 16 H 3.384541 4.209803 3.729085 4.355130 5.214525 6 7 8 9 10 6 H 0.000000 7 C 2.116992 0.000000 8 H 3.060088 1.083205 0.000000 9 C 2.703472 1.404682 2.133864 0.000000 10 H 2.509470 2.143515 3.084548 1.081300 0.000000 11 H 3.729085 2.150638 2.476181 1.079299 1.823898 12 C 3.412620 2.370417 2.387173 2.777430 3.413578 13 C 3.824757 2.777430 3.029353 2.421930 2.894900 14 H 3.890250 2.387173 1.909058 3.029353 3.898539 15 H 3.911076 3.413578 3.898539 2.894900 2.977475 16 H 4.760799 3.390415 3.415273 2.860743 3.457685 11 12 13 14 15 11 H 0.000000 12 C 3.390415 0.000000 13 C 2.860743 1.404682 0.000000 14 H 3.415273 1.083205 2.133864 0.000000 15 H 3.457685 2.143515 1.081300 3.084548 0.000000 16 H 2.898086 2.150638 1.079299 2.476181 1.823898 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.398907 -1.166969 1.296034 2 1 0 -1.285834 -1.683603 1.633635 3 1 0 0.527109 -1.683610 1.511193 4 6 0 -0.398907 -1.166969 -1.296034 5 1 0 -1.285834 -1.683603 -1.633635 6 1 0 0.527109 -1.683610 -1.511193 7 6 0 -0.398907 0.191993 -1.185209 8 1 0 -1.340106 0.676003 -0.954529 9 6 0 0.754365 0.993511 -1.210965 10 1 0 1.694676 0.537588 -1.488738 11 1 0 0.664853 2.042412 -1.449043 12 6 0 -0.398907 0.191993 1.185209 13 6 0 0.754365 0.993511 1.210965 14 1 0 -1.340106 0.676003 0.954529 15 1 0 1.694676 0.537588 1.488738 16 1 0 0.664853 2.042412 1.449043 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4300174 3.4225849 2.2371886 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.2491567041 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.36D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "D:\Physical\Part 1 - Cope Rearrangement\boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999833 0.000000 0.000000 0.018251 Ang= 2.09 deg. Initial guess 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") 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 symmetry-blocked form, NReq=5820854. 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) = -231.542656698 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.014001806 0.018499558 -0.006197643 2 1 -0.013562046 -0.005212276 0.012239935 3 1 -0.000761575 -0.001266952 0.006120638 4 6 -0.012617863 0.010017592 0.017808210 5 1 0.013867567 0.003527766 -0.012496334 6 1 0.006220835 0.000957890 -0.000176161 7 6 -0.042736981 -0.012666433 0.026314435 8 1 -0.015814013 -0.001565645 0.006964666 9 6 0.021625627 -0.005678819 -0.015537249 10 1 0.006419895 0.000357327 -0.000059298 11 1 0.006228566 -0.000304780 -0.007662140 12 6 0.030904128 0.010798221 -0.040095770 13 6 -0.013707569 -0.016937221 0.016326541 14 1 0.007785136 0.005953876 -0.014317256 15 1 -0.000460479 -0.001835002 0.006145484 16 1 -0.007393036 -0.004645103 0.004621942 ------------------------------------------------------------------- Cartesian Forces: Max 0.042736981 RMS 0.014197856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024583663 RMS 0.009339555 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 --- -0.09322 0.00640 0.01452 0.01572 0.01796 Eigenvalues --- 0.01879 0.03311 0.04477 0.04496 0.05474 Eigenvalues --- 0.05545 0.05881 0.06151 0.06883 0.07195 Eigenvalues --- 0.07602 0.07759 0.07896 0.08172 0.08239 Eigenvalues --- 0.08622 0.10201 0.12402 0.15716 0.15875 Eigenvalues --- 0.16513 0.17599 0.31311 0.34325 0.34340 Eigenvalues --- 0.34341 0.34341 0.34527 0.34536 0.34536 Eigenvalues --- 0.34536 0.34598 0.37116 0.38625 0.39342 Eigenvalues --- 0.40556 0.497521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R3 R12 D26 D42 D39 1 0.58302 -0.53923 -0.22981 0.22981 0.15691 D23 A25 A18 D17 D14 1 -0.15691 0.14541 0.14541 -0.12845 0.12845 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00898 -0.00898 0.02914 -0.09322 2 R2 -0.00761 -0.00761 0.00000 0.00640 3 R3 0.58302 0.58302 -0.01791 0.01452 4 R4 -0.07278 -0.07278 0.00912 0.01572 5 R5 -0.00898 -0.00898 0.00000 0.01796 6 R6 -0.00761 -0.00761 0.00000 0.01879 7 R7 -0.07278 -0.07278 0.00000 0.03311 8 R8 -0.00365 -0.00365 0.00973 0.04477 9 R9 0.04352 0.04352 0.00000 0.04496 10 R10 -0.00215 -0.00215 0.00000 0.05474 11 R11 -0.00230 -0.00230 -0.00145 0.05545 12 R12 -0.53923 -0.53923 0.00000 0.05881 13 R13 0.04352 0.04352 0.00005 0.06151 14 R14 -0.00365 -0.00365 0.00073 0.06883 15 R15 -0.00215 -0.00215 0.00000 0.07195 16 R16 -0.00230 -0.00230 0.00000 0.07602 17 A1 0.00475 0.00475 0.00273 0.07759 18 A2 0.05503 0.05503 0.00048 0.07896 19 A3 0.01987 0.01987 0.00000 0.08172 20 A4 -0.04959 -0.04959 -0.00139 0.08239 21 A5 0.00714 0.00714 0.00249 0.08622 22 A6 -0.07084 -0.07084 0.00000 0.10201 23 A7 0.05503 0.05503 0.00000 0.12402 24 A8 -0.04959 -0.04959 0.00737 0.15716 25 A9 -0.07084 -0.07084 0.00000 0.15875 26 A10 0.00475 0.00475 0.01040 0.16513 27 A11 0.01987 0.01987 0.00000 0.17599 28 A12 0.00714 0.00714 0.00715 0.31311 29 A13 0.01064 0.01064 -0.00485 0.34325 30 A14 -0.00139 -0.00139 -0.00094 0.34340 31 A15 -0.01662 -0.01662 0.00000 0.34341 32 A16 -0.03282 -0.03282 0.00000 0.34341 33 A17 -0.04736 -0.04736 -0.00403 0.34527 34 A18 0.14541 0.14541 -0.00126 0.34536 35 A19 -0.04894 -0.04894 0.00000 0.34536 36 A20 0.02455 0.02455 0.00000 0.34536 37 A21 0.08138 0.08138 0.00000 0.34598 38 A22 -0.00139 -0.00139 0.00773 0.37116 39 A23 0.01064 0.01064 0.00000 0.38625 40 A24 -0.01662 -0.01662 -0.00161 0.39342 41 A25 0.14541 0.14541 0.00000 0.40556 42 A26 0.02455 0.02455 -0.02952 0.49752 43 A27 0.08138 0.08138 0.000001000.00000 44 A28 -0.03282 -0.03282 0.000001000.00000 45 A29 -0.04736 -0.04736 0.000001000.00000 46 A30 -0.04894 -0.04894 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 -0.00418 -0.00418 0.000001000.00000 49 D3 0.00276 0.00276 0.000001000.00000 50 D4 0.00418 0.00418 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 0.00693 0.00693 0.000001000.00000 53 D7 -0.00276 -0.00276 0.000001000.00000 54 D8 -0.00693 -0.00693 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.10384 0.10384 0.000001000.00000 57 D11 0.02920 0.02920 0.000001000.00000 58 D12 0.03199 0.03199 0.000001000.00000 59 D13 -0.04265 -0.04265 0.000001000.00000 60 D14 0.12845 0.12845 0.000001000.00000 61 D15 0.05381 0.05381 0.000001000.00000 62 D16 -0.05381 -0.05381 0.000001000.00000 63 D17 -0.12845 -0.12845 0.000001000.00000 64 D18 -0.02920 -0.02920 0.000001000.00000 65 D19 -0.10384 -0.10384 0.000001000.00000 66 D20 0.04265 0.04265 0.000001000.00000 67 D21 -0.03199 -0.03199 0.000001000.00000 68 D22 0.12017 0.12017 0.000001000.00000 69 D23 -0.15691 -0.15691 0.000001000.00000 70 D24 0.01492 0.01492 0.000001000.00000 71 D25 0.04728 0.04728 0.000001000.00000 72 D26 -0.22981 -0.22981 0.000001000.00000 73 D27 -0.05797 -0.05797 0.000001000.00000 74 D28 0.00000 0.00000 0.000001000.00000 75 D29 0.01177 0.01177 0.000001000.00000 76 D30 0.00355 0.00355 0.000001000.00000 77 D31 -0.01177 -0.01177 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.00822 -0.00822 0.000001000.00000 80 D34 -0.00355 -0.00355 0.000001000.00000 81 D35 0.00822 0.00822 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.01492 -0.01492 0.000001000.00000 84 D38 -0.12017 -0.12017 0.000001000.00000 85 D39 0.15691 0.15691 0.000001000.00000 86 D40 0.05797 0.05797 0.000001000.00000 87 D41 -0.04728 -0.04728 0.000001000.00000 88 D42 0.22981 0.22981 0.000001000.00000 RFO step: Lambda0=8.358217257D-03 Lambda=-1.73324275D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.681 Iteration 1 RMS(Cart)= 0.06019431 RMS(Int)= 0.00272218 Iteration 2 RMS(Cart)= 0.00311527 RMS(Int)= 0.00105513 Iteration 3 RMS(Cart)= 0.00000426 RMS(Int)= 0.00105512 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105512 ClnCor: largest displacement from symmetrization is 1.21D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04189 -0.00518 0.00000 -0.00254 -0.00254 2.03935 R2 2.04468 -0.00491 0.00000 -0.00348 -0.00348 2.04120 R3 4.89830 0.02458 0.00000 -0.21444 -0.21417 4.68413 R4 2.57659 -0.01861 0.00000 0.00202 0.00201 2.57860 R5 2.04189 -0.00518 0.00000 -0.00254 -0.00254 2.03935 R6 2.04468 -0.00491 0.00000 -0.00348 -0.00348 2.04120 R7 2.57659 -0.01861 0.00000 0.00202 0.00201 2.57860 R8 2.04696 -0.00901 0.00000 -0.00443 -0.00443 2.04254 R9 2.65446 -0.01665 0.00000 -0.00716 -0.00716 2.64731 R10 2.04336 -0.00540 0.00000 -0.00599 -0.00599 2.03737 R11 2.03958 -0.00494 0.00000 -0.00448 -0.00448 2.03510 R12 4.57679 -0.00133 0.00000 -0.01255 -0.01282 4.56396 R13 2.65446 -0.01665 0.00000 -0.00716 -0.00716 2.64731 R14 2.04696 -0.00901 0.00000 -0.00443 -0.00443 2.04254 R15 2.04336 -0.00540 0.00000 -0.00599 -0.00599 2.03737 R16 2.03958 -0.00494 0.00000 -0.00448 -0.00448 2.03510 A1 1.99552 0.00441 0.00000 0.00710 0.00511 2.00063 A2 1.88856 -0.00257 0.00000 -0.07977 -0.08091 1.80765 A3 2.09665 0.00059 0.00000 0.00935 0.01046 2.10711 A4 1.77098 -0.01510 0.00000 -0.01660 -0.01717 1.75381 A5 2.08526 -0.00086 0.00000 0.00417 0.00404 2.08930 A6 1.48942 0.00863 0.00000 0.05493 0.05588 1.54530 A7 1.88856 -0.00257 0.00000 -0.07977 -0.08091 1.80765 A8 1.77098 -0.01510 0.00000 -0.01660 -0.01717 1.75381 A9 1.48942 0.00863 0.00000 0.05493 0.05588 1.54530 A10 1.99552 0.00441 0.00000 0.00710 0.00511 2.00063 A11 2.09665 0.00059 0.00000 0.00935 0.01046 2.10711 A12 2.08526 -0.00086 0.00000 0.00417 0.00404 2.08930 A13 2.05179 -0.00219 0.00000 0.00920 0.00879 2.06058 A14 2.17393 0.00599 0.00000 -0.02456 -0.02497 2.14897 A15 2.05141 -0.00486 0.00000 0.01024 0.00993 2.06134 A16 2.06927 -0.00150 0.00000 0.00817 0.00697 2.07624 A17 2.08344 -0.00112 0.00000 0.02213 0.02088 2.10432 A18 1.55246 0.01368 0.00000 0.01500 0.01620 1.56866 A19 2.01001 0.00348 0.00000 0.02948 0.02470 2.03471 A20 1.83060 -0.01523 0.00000 -0.05695 -0.05770 1.77290 A21 1.79321 -0.00047 0.00000 -0.07443 -0.07481 1.71840 A22 2.17393 0.00599 0.00000 -0.02456 -0.02497 2.14897 A23 2.05179 -0.00219 0.00000 0.00920 0.00879 2.06058 A24 2.05141 -0.00486 0.00000 0.01024 0.00993 2.06134 A25 1.55246 0.01368 0.00000 0.01500 0.01620 1.56866 A26 1.83060 -0.01523 0.00000 -0.05695 -0.05770 1.77290 A27 1.79321 -0.00047 0.00000 -0.07443 -0.07481 1.71840 A28 2.06927 -0.00150 0.00000 0.00817 0.00697 2.07624 A29 2.08344 -0.00112 0.00000 0.02213 0.02088 2.10432 A30 2.01001 0.00348 0.00000 0.02948 0.02470 2.03471 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.10524 0.00368 0.00000 0.03461 0.03305 -2.07219 D3 2.09825 0.00324 0.00000 0.02042 0.01900 2.11725 D4 2.10524 -0.00368 0.00000 -0.03461 -0.03305 2.07219 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.07970 -0.00043 0.00000 -0.01419 -0.01405 -2.09375 D7 -2.09825 -0.00324 0.00000 -0.02042 -0.01900 -2.11725 D8 2.07970 0.00043 0.00000 0.01419 0.01405 2.09375 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 2.74242 0.01980 0.00000 0.11950 0.11913 2.86155 D11 -0.52036 0.00888 0.00000 0.06922 0.06904 -0.45132 D12 0.10553 0.00938 0.00000 0.07174 0.07158 0.17712 D13 3.12593 -0.00154 0.00000 0.02146 0.02150 -3.13575 D14 -1.64938 0.02192 0.00000 0.05997 0.05939 -1.58999 D15 1.37102 0.01100 0.00000 0.00969 0.00931 1.38033 D16 -1.37102 -0.01100 0.00000 -0.00969 -0.00931 -1.38033 D17 1.64938 -0.02192 0.00000 -0.05997 -0.05939 1.58999 D18 0.52036 -0.00888 0.00000 -0.06922 -0.06904 0.45132 D19 -2.74242 -0.01980 0.00000 -0.11950 -0.11913 -2.86155 D20 -3.12593 0.00154 0.00000 -0.02146 -0.02150 3.13575 D21 -0.10553 -0.00938 0.00000 -0.07174 -0.07158 -0.17712 D22 0.17487 0.00946 0.00000 0.02392 0.02355 0.19842 D23 2.78472 0.01225 0.00000 0.15423 0.15466 2.93938 D24 -1.68237 0.01945 0.00000 0.07968 0.07973 -1.60264 D25 -3.08789 -0.00129 0.00000 -0.02641 -0.02663 -3.11452 D26 -0.47804 0.00150 0.00000 0.10390 0.10448 -0.37356 D27 1.33805 0.00870 0.00000 0.02934 0.02956 1.36761 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.08277 0.00051 0.00000 0.00563 0.00451 2.08728 D30 -2.09302 -0.00222 0.00000 -0.01846 -0.01744 -2.11046 D31 -2.08277 -0.00051 0.00000 -0.00563 -0.00451 -2.08728 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.10739 -0.00273 0.00000 -0.02409 -0.02194 2.08545 D34 2.09302 0.00222 0.00000 0.01846 0.01744 2.11046 D35 -2.10739 0.00273 0.00000 0.02409 0.02194 -2.08545 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 1.68237 -0.01945 0.00000 -0.07968 -0.07973 1.60264 D38 -0.17487 -0.00946 0.00000 -0.02392 -0.02355 -0.19842 D39 -2.78472 -0.01225 0.00000 -0.15423 -0.15466 -2.93938 D40 -1.33805 -0.00870 0.00000 -0.02934 -0.02956 -1.36761 D41 3.08789 0.00129 0.00000 0.02641 0.02663 3.11452 D42 0.47804 -0.00150 0.00000 -0.10390 -0.10448 0.37356 Item Value Threshold Converged? Maximum Force 0.024584 0.000450 NO RMS Force 0.009340 0.000300 NO Maximum Displacement 0.215446 0.001800 NO RMS Displacement 0.061789 0.001200 NO Predicted change in Energy=-1.724491D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976743 0.419456 -0.655909 2 1 0 1.602024 -0.460096 -0.661868 3 1 0 0.393438 0.563143 -1.553596 4 6 0 -0.814564 -0.151317 0.959508 5 1 0 -0.555275 -1.147487 1.283604 6 1 0 -1.681996 -0.098163 0.318048 7 6 0 -0.449948 0.938359 1.695460 8 1 0 0.419143 0.854034 2.332511 9 6 0 -1.017887 2.206665 1.518402 10 1 0 -1.900090 2.302752 0.906155 11 1 0 -0.840816 2.990930 2.234886 12 6 0 1.291080 1.493111 0.125385 13 6 0 0.727464 2.762796 -0.055571 14 1 0 1.880533 1.319684 1.014617 15 1 0 0.158044 2.958546 -0.949889 16 1 0 1.133455 3.620002 0.454471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079177 0.000000 3 H 1.080154 1.817382 0.000000 4 C 2.478736 2.926449 2.878439 0.000000 5 H 2.926449 2.985181 3.446160 1.079177 0.000000 6 H 2.878439 3.446160 2.871899 1.080154 1.817382 7 C 2.798864 3.423924 3.377640 1.364538 2.128725 8 H 3.070900 3.477420 3.897064 2.101881 2.460851 9 C 3.449680 4.327716 3.759013 2.431827 3.394036 10 H 3.776640 4.728301 3.786408 2.683965 3.722250 11 H 4.274656 5.125254 4.665847 3.391311 4.255933 12 C 1.364538 2.128725 2.118863 2.798864 3.423924 13 C 2.431827 3.394036 2.682187 3.449680 4.327716 14 H 2.101881 2.460851 3.062601 3.070900 3.477420 15 H 2.683965 3.722250 2.481497 3.776640 4.728301 16 H 3.391311 4.255933 3.731534 4.274656 5.125254 6 7 8 9 10 6 H 0.000000 7 C 2.118863 0.000000 8 H 3.062601 1.080863 0.000000 9 C 2.682187 1.400894 2.134816 0.000000 10 H 2.481497 2.141841 3.084173 1.078130 0.000000 11 H 3.731534 2.157964 2.482610 1.076928 1.833351 12 C 3.377640 2.409162 2.457661 2.789441 3.383590 13 C 3.759013 2.789441 3.072681 2.415144 2.835595 14 H 3.897064 2.457661 2.022210 3.072681 3.907851 15 H 3.786408 3.383590 3.907851 2.835595 2.847961 16 H 4.665847 3.352377 3.418750 2.785272 3.337898 11 12 13 14 15 11 H 0.000000 12 C 3.352377 0.000000 13 C 2.785272 1.400894 0.000000 14 H 3.418750 1.080863 2.134816 0.000000 15 H 3.337898 2.141841 1.078130 3.084173 0.000000 16 H 2.731914 2.157964 1.076928 2.482610 1.833351 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407337 -1.156404 1.239368 2 1 0 -1.303616 -1.701552 1.492591 3 1 0 0.512824 -1.686868 1.435950 4 6 0 -0.407337 -1.156404 -1.239368 5 1 0 -1.303616 -1.701552 -1.492591 6 1 0 0.512824 -1.686868 -1.435950 7 6 0 -0.407337 0.207690 -1.204581 8 1 0 -1.343878 0.711400 -1.011105 9 6 0 0.765647 0.973592 -1.207572 10 1 0 1.704486 0.489741 -1.423981 11 1 0 0.724344 2.038008 -1.365957 12 6 0 -0.407337 0.207690 1.204581 13 6 0 0.765647 0.973592 1.207572 14 1 0 -1.343878 0.711400 1.011105 15 1 0 1.704486 0.489741 1.423981 16 1 0 0.724344 2.038008 1.365957 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4384652 3.5169240 2.2904254 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.4799240728 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.23D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "D:\Physical\Part 1 - Cope Rearrangement\boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.000000 0.000000 0.007481 Ang= 0.86 deg. Initial guess 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") 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 symmetry-blocked form, NReq=5820854. 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) = -231.558973562 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.006165829 0.003927529 -0.002148304 2 1 -0.009587925 -0.001301135 0.008904741 3 1 -0.000613765 -0.000631589 0.005165920 4 6 -0.003605112 0.000814163 0.006663217 5 1 0.009247465 0.004700485 -0.008081181 6 1 0.005103510 0.001190137 0.000010030 7 6 -0.044276671 0.003413395 0.022850221 8 1 -0.012053557 -0.001004070 0.004850368 9 6 0.024661284 -0.012806808 -0.009625092 10 1 0.003612841 0.000699251 0.001223323 11 1 0.002721433 -0.001655061 -0.004734573 12 6 0.022357949 0.024645535 -0.037241470 13 6 -0.005901453 -0.022545174 0.017936656 14 1 0.005439342 0.004569785 -0.010924883 15 1 0.000758798 -0.000210148 0.003797125 16 1 -0.004029970 -0.003806296 0.001353903 ------------------------------------------------------------------- Cartesian Forces: Max 0.044276671 RMS 0.012640710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023374131 RMS 0.008097279 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 --- -0.15172 0.00630 0.01386 0.01789 0.01912 Eigenvalues --- 0.02365 0.03420 0.04477 0.05142 0.05632 Eigenvalues --- 0.05662 0.05919 0.06462 0.07024 0.07434 Eigenvalues --- 0.07709 0.07895 0.08040 0.08081 0.08241 Eigenvalues --- 0.08468 0.09892 0.12707 0.15742 0.15810 Eigenvalues --- 0.16839 0.17630 0.31740 0.34323 0.34341 Eigenvalues --- 0.34341 0.34344 0.34526 0.34536 0.34536 Eigenvalues --- 0.34536 0.34598 0.38585 0.38718 0.40489 Eigenvalues --- 0.41326 0.510271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R12 R3 R9 R13 R7 1 0.64556 -0.50252 -0.18254 -0.18254 0.15820 R4 D10 D19 D11 D18 1 0.15820 -0.14111 0.14111 -0.13138 0.13138 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01059 0.00224 -0.00655 -0.15172 2 R2 -0.00926 0.00072 0.00000 0.00630 3 R3 0.55803 -0.50252 -0.02913 0.01386 4 R4 -0.07770 0.15820 0.00000 0.01789 5 R5 -0.01059 0.00224 0.00000 0.01912 6 R6 -0.00926 0.00072 -0.00741 0.02365 7 R7 -0.07770 0.15820 0.00000 0.03420 8 R8 -0.00530 -0.00621 0.00000 0.04477 9 R9 0.04290 -0.18254 -0.01012 0.05142 10 R10 -0.00432 0.00212 0.00000 0.05632 11 R11 -0.00410 -0.00100 -0.00441 0.05662 12 R12 -0.56586 0.64556 0.00000 0.05919 13 R13 0.04290 -0.18254 -0.00026 0.06462 14 R14 -0.00530 -0.00621 -0.00044 0.07024 15 R15 -0.00432 0.00212 0.00000 0.07434 16 R16 -0.00410 -0.00100 0.00000 0.07709 17 A1 -0.00612 -0.00012 0.00315 0.07895 18 A2 0.02545 0.00433 0.00000 0.08040 19 A3 0.01737 -0.03183 -0.00016 0.08081 20 A4 -0.00442 0.02473 0.00340 0.08241 21 A5 0.00642 -0.02667 -0.00229 0.08468 22 A6 -0.05925 0.10100 0.00000 0.09892 23 A7 0.02545 0.00433 0.00000 0.12707 24 A8 -0.00442 0.02473 0.00000 0.15742 25 A9 -0.05925 0.10100 0.00706 0.15810 26 A10 -0.00612 -0.00012 -0.02075 0.16839 27 A11 0.01737 -0.03183 0.00000 0.17630 28 A12 0.00642 -0.02667 0.01264 0.31740 29 A13 0.01011 -0.00552 -0.00692 0.34323 30 A14 -0.00997 0.03202 0.00000 0.34341 31 A15 -0.00713 -0.02472 0.00000 0.34341 32 A16 -0.02089 0.02536 -0.00149 0.34344 33 A17 -0.03110 0.01628 -0.00596 0.34526 34 A18 0.15536 -0.12016 -0.00138 0.34536 35 A19 -0.02707 0.00682 0.00000 0.34536 36 A20 -0.01237 -0.01515 0.00000 0.34536 37 A21 0.05792 0.01260 0.00000 0.34598 38 A22 -0.00997 0.03202 0.00000 0.38585 39 A23 0.01011 -0.00552 -0.00847 0.38718 40 A24 -0.00713 -0.02472 0.00000 0.40489 41 A25 0.15536 -0.12016 -0.02301 0.41326 42 A26 -0.01237 -0.01515 -0.05784 0.51027 43 A27 0.05792 0.01260 0.000001000.00000 44 A28 -0.02089 0.02536 0.000001000.00000 45 A29 -0.03110 0.01628 0.000001000.00000 46 A30 -0.02707 0.00682 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 -0.00044 -0.01068 0.000001000.00000 49 D3 0.00514 -0.00548 0.000001000.00000 50 D4 0.00044 0.01068 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 0.00558 0.00520 0.000001000.00000 53 D7 -0.00514 0.00548 0.000001000.00000 54 D8 -0.00558 -0.00520 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.15124 -0.14111 0.000001000.00000 57 D11 0.10237 -0.13138 0.000001000.00000 58 D12 0.10858 0.00567 0.000001000.00000 59 D13 0.05971 0.01540 0.000001000.00000 60 D14 0.14729 -0.07880 0.000001000.00000 61 D15 0.09842 -0.06907 0.000001000.00000 62 D16 -0.09842 0.06907 0.000001000.00000 63 D17 -0.14729 0.07880 0.000001000.00000 64 D18 -0.10237 0.13138 0.000001000.00000 65 D19 -0.15124 0.14111 0.000001000.00000 66 D20 -0.05971 -0.01540 0.000001000.00000 67 D21 -0.10858 -0.00567 0.000001000.00000 68 D22 0.10226 -0.04099 0.000001000.00000 69 D23 -0.12656 0.09711 0.000001000.00000 70 D24 0.03092 0.04144 0.000001000.00000 71 D25 0.05496 -0.02948 0.000001000.00000 72 D26 -0.17386 0.10861 0.000001000.00000 73 D27 -0.01638 0.05294 0.000001000.00000 74 D28 0.00000 0.00000 0.000001000.00000 75 D29 0.01356 -0.00385 0.000001000.00000 76 D30 -0.00019 0.00307 0.000001000.00000 77 D31 -0.01356 0.00385 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01375 0.00691 0.000001000.00000 80 D34 0.00019 -0.00307 0.000001000.00000 81 D35 0.01375 -0.00691 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.03092 -0.04144 0.000001000.00000 84 D38 -0.10226 0.04099 0.000001000.00000 85 D39 0.12656 -0.09711 0.000001000.00000 86 D40 0.01638 -0.05294 0.000001000.00000 87 D41 -0.05496 0.02948 0.000001000.00000 88 D42 0.17386 -0.10861 0.000001000.00000 RFO step: Lambda0=2.824513800D-04 Lambda=-3.18668695D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.758 Iteration 1 RMS(Cart)= 0.06858695 RMS(Int)= 0.00304216 Iteration 2 RMS(Cart)= 0.00366595 RMS(Int)= 0.00113733 Iteration 3 RMS(Cart)= 0.00001486 RMS(Int)= 0.00113726 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00113726 ClnCor: largest displacement from symmetrization is 1.13D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03935 -0.00454 0.00000 -0.00962 -0.00962 2.02973 R2 2.04120 -0.00405 0.00000 -0.00835 -0.00835 2.03284 R3 4.68413 0.01624 0.00000 -0.18470 -0.18475 4.49938 R4 2.57860 -0.00788 0.00000 0.00177 0.00177 2.58037 R5 2.03935 -0.00454 0.00000 -0.00962 -0.00962 2.02973 R6 2.04120 -0.00405 0.00000 -0.00835 -0.00835 2.03284 R7 2.57860 -0.00788 0.00000 0.00177 0.00177 2.58037 R8 2.04254 -0.00675 0.00000 -0.00231 -0.00231 2.04023 R9 2.64731 -0.02337 0.00000 -0.03489 -0.03489 2.61242 R10 2.03737 -0.00359 0.00000 -0.00768 -0.00768 2.02969 R11 2.03510 -0.00391 0.00000 -0.00907 -0.00907 2.02603 R12 4.56396 0.00394 0.00000 -0.06812 -0.06807 4.49589 R13 2.64731 -0.02337 0.00000 -0.03489 -0.03489 2.61242 R14 2.04254 -0.00675 0.00000 -0.00231 -0.00231 2.04023 R15 2.03737 -0.00359 0.00000 -0.00768 -0.00768 2.02969 R16 2.03510 -0.00391 0.00000 -0.00907 -0.00907 2.02603 A1 2.00063 0.00327 0.00000 0.01281 0.00995 2.01058 A2 1.80765 -0.00106 0.00000 -0.07139 -0.07298 1.73467 A3 2.10711 -0.00024 0.00000 0.00560 0.00692 2.11403 A4 1.75381 -0.01377 0.00000 -0.04562 -0.04629 1.70752 A5 2.08930 -0.00080 0.00000 -0.00077 -0.00011 2.08919 A6 1.54530 0.00915 0.00000 0.07440 0.07603 1.62133 A7 1.80765 -0.00106 0.00000 -0.07139 -0.07298 1.73467 A8 1.75381 -0.01377 0.00000 -0.04562 -0.04629 1.70752 A9 1.54530 0.00915 0.00000 0.07440 0.07603 1.62133 A10 2.00063 0.00327 0.00000 0.01281 0.00995 2.01058 A11 2.10711 -0.00024 0.00000 0.00560 0.00692 2.11403 A12 2.08930 -0.00080 0.00000 -0.00077 -0.00011 2.08919 A13 2.06058 -0.00230 0.00000 0.01272 0.01106 2.07164 A14 2.14897 0.00598 0.00000 -0.03123 -0.03248 2.11649 A15 2.06134 -0.00504 0.00000 0.00407 0.00262 2.06395 A16 2.07624 -0.00056 0.00000 0.00423 0.00473 2.08097 A17 2.10432 -0.00112 0.00000 0.00516 0.00534 2.10966 A18 1.56866 0.01129 0.00000 0.05038 0.05272 1.62138 A19 2.03471 0.00143 0.00000 0.01345 0.01077 2.04548 A20 1.77290 -0.01299 0.00000 -0.06718 -0.06815 1.70474 A21 1.71840 0.00197 0.00000 -0.04287 -0.04421 1.67420 A22 2.14897 0.00598 0.00000 -0.03123 -0.03248 2.11649 A23 2.06058 -0.00230 0.00000 0.01272 0.01106 2.07164 A24 2.06134 -0.00504 0.00000 0.00407 0.00262 2.06395 A25 1.56866 0.01129 0.00000 0.05038 0.05272 1.62138 A26 1.77290 -0.01299 0.00000 -0.06718 -0.06815 1.70474 A27 1.71840 0.00197 0.00000 -0.04287 -0.04421 1.67420 A28 2.07624 -0.00056 0.00000 0.00423 0.00473 2.08097 A29 2.10432 -0.00112 0.00000 0.00516 0.00534 2.10966 A30 2.03471 0.00143 0.00000 0.01345 0.01077 2.04548 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.07219 0.00201 0.00000 0.02780 0.02526 -2.04692 D3 2.11725 0.00207 0.00000 0.01732 0.01564 2.13289 D4 2.07219 -0.00201 0.00000 -0.02780 -0.02526 2.04692 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.09375 0.00006 0.00000 -0.01049 -0.00962 -2.10337 D7 -2.11725 -0.00207 0.00000 -0.01732 -0.01564 -2.13289 D8 2.09375 -0.00006 0.00000 0.01049 0.00962 2.10337 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 2.86155 0.01495 0.00000 0.14755 0.14689 3.00844 D11 -0.45132 0.00497 0.00000 0.04851 0.04818 -0.40314 D12 0.17712 0.00855 0.00000 0.10013 0.10000 0.27712 D13 -3.13575 -0.00143 0.00000 0.00109 0.00129 -3.13447 D14 -1.58999 0.01924 0.00000 0.10997 0.10926 -1.48073 D15 1.38033 0.00926 0.00000 0.01093 0.01054 1.39087 D16 -1.38033 -0.00926 0.00000 -0.01093 -0.01054 -1.39087 D17 1.58999 -0.01924 0.00000 -0.10997 -0.10926 1.48073 D18 0.45132 -0.00497 0.00000 -0.04851 -0.04818 0.40314 D19 -2.86155 -0.01495 0.00000 -0.14755 -0.14689 -3.00844 D20 3.13575 0.00143 0.00000 -0.00109 -0.00129 3.13447 D21 -0.17712 -0.00855 0.00000 -0.10013 -0.10000 -0.27712 D22 0.19842 0.00958 0.00000 0.07435 0.07419 0.27261 D23 2.93938 0.00921 0.00000 0.14174 0.14099 3.08037 D24 -1.60264 0.01817 0.00000 0.12246 0.12188 -1.48076 D25 -3.11452 -0.00015 0.00000 -0.02393 -0.02330 -3.13782 D26 -0.37356 -0.00051 0.00000 0.04346 0.04350 -0.33006 D27 1.36761 0.00844 0.00000 0.02418 0.02439 1.39200 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.08728 0.00059 0.00000 0.00850 0.00735 2.09462 D30 -2.11046 -0.00098 0.00000 -0.01020 -0.00933 -2.11979 D31 -2.08728 -0.00059 0.00000 -0.00850 -0.00735 -2.09462 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.08545 -0.00157 0.00000 -0.01870 -0.01668 2.06877 D34 2.11046 0.00098 0.00000 0.01020 0.00933 2.11979 D35 -2.08545 0.00157 0.00000 0.01870 0.01668 -2.06877 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 1.60264 -0.01817 0.00000 -0.12246 -0.12188 1.48076 D38 -0.19842 -0.00958 0.00000 -0.07435 -0.07419 -0.27261 D39 -2.93938 -0.00921 0.00000 -0.14174 -0.14099 -3.08037 D40 -1.36761 -0.00844 0.00000 -0.02418 -0.02439 -1.39200 D41 3.11452 0.00015 0.00000 0.02393 0.02330 3.13782 D42 0.37356 0.00051 0.00000 -0.04346 -0.04350 0.33006 Item Value Threshold Converged? Maximum Force 0.023374 0.000450 NO RMS Force 0.008097 0.000300 NO Maximum Displacement 0.201410 0.001800 NO RMS Displacement 0.069218 0.001200 NO Predicted change in Energy=-1.915276D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.939220 0.424664 -0.620670 2 1 0 1.495443 -0.493888 -0.597315 3 1 0 0.316911 0.561330 -1.487422 4 6 0 -0.781434 -0.123598 0.931032 5 1 0 -0.478480 -1.122850 1.182786 6 1 0 -1.615654 -0.054454 0.255383 7 6 0 -0.479931 0.931299 1.743929 8 1 0 0.356670 0.841871 2.420487 9 6 0 -0.998236 2.190792 1.506947 10 1 0 -1.832794 2.297430 0.839296 11 1 0 -0.802601 3.001867 2.180260 12 6 0 1.340419 1.511327 0.102322 13 6 0 0.721083 2.738628 -0.043549 14 1 0 1.970229 1.356008 0.965365 15 1 0 0.093843 2.911324 -0.898163 16 1 0 1.076660 3.600666 0.485526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074089 0.000000 3 H 1.075735 1.815134 0.000000 4 C 2.380970 2.767151 2.743065 0.000000 5 H 2.767151 2.731433 3.255629 1.074089 0.000000 6 H 2.743065 3.255629 2.674203 1.075735 1.815134 7 C 2.803925 3.378562 3.348651 1.365472 2.129416 8 H 3.124430 3.491158 3.918167 2.108527 2.467693 9 C 3.376345 4.225383 3.653903 2.394803 3.369785 10 H 3.650043 4.575201 3.612324 2.641050 3.694653 11 H 4.185824 5.021577 4.545483 3.365939 4.255972 12 C 1.365472 2.129416 2.115974 2.803925 3.378562 13 C 2.394803 3.369785 2.643624 3.376345 4.225383 14 H 2.108527 2.467693 3.062864 3.124430 3.491158 15 H 2.641050 3.694653 2.432994 3.650043 4.575201 16 H 3.365939 4.255972 3.702337 4.185824 5.021577 6 7 8 9 10 6 H 0.000000 7 C 2.115974 0.000000 8 H 3.062864 1.079643 0.000000 9 C 2.643624 1.382434 2.118941 0.000000 10 H 2.432994 2.124833 3.067991 1.074066 0.000000 11 H 3.702337 2.140503 2.463169 1.072131 1.831861 12 C 3.348651 2.518924 2.605728 2.811397 3.351174 13 C 3.653903 2.811397 3.130808 2.379122 2.737948 14 H 3.918167 2.605728 2.232776 3.130808 3.919841 15 H 3.612324 3.351174 3.919841 2.737948 2.666001 16 H 4.545483 3.336476 3.445781 2.708549 3.207569 11 12 13 14 15 11 H 0.000000 12 C 3.336476 0.000000 13 C 2.708549 1.382434 0.000000 14 H 3.445781 1.079643 2.118941 0.000000 15 H 3.207569 2.124833 1.074066 3.067991 0.000000 16 H 2.600443 2.140503 1.072131 2.463169 1.831861 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410397 -1.139613 1.190485 2 1 0 -1.307051 -1.704390 1.365716 3 1 0 0.507704 -1.680723 1.337102 4 6 0 -0.410397 -1.139613 -1.190485 5 1 0 -1.307051 -1.704390 -1.365716 6 1 0 0.507704 -1.680723 -1.337102 7 6 0 -0.410397 0.224116 -1.259462 8 1 0 -1.342147 0.750424 -1.116388 9 6 0 0.766474 0.946066 -1.189561 10 1 0 1.702282 0.438811 -1.333001 11 1 0 0.765137 2.012469 -1.300222 12 6 0 -0.410397 0.224116 1.259462 13 6 0 0.766474 0.946066 1.189561 14 1 0 -1.342147 0.750424 1.116388 15 1 0 1.702282 0.438811 1.333001 16 1 0 0.765137 2.012469 1.300222 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5170019 3.5651576 2.3402758 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.0388474031 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.19D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "D:\Physical\Part 1 - Cope Rearrangement\boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000000 0.000000 0.006458 Ang= 0.74 deg. Initial guess 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") 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 symmetry-blocked form, NReq=5820854. 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) = -231.578681584 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002435883 -0.009448315 0.004204482 2 1 -0.003478341 -0.000878786 0.004300381 3 1 -0.000583777 -0.000138005 0.001820219 4 6 0.007213321 -0.006373739 -0.004497256 5 1 0.004497974 0.001662749 -0.002892730 6 1 0.001786450 0.000617233 -0.000317272 7 6 -0.028100449 0.007731417 0.011899956 8 1 -0.009201242 -0.001832268 0.003603419 9 6 0.019577046 -0.005117975 -0.004047047 10 1 0.000356625 0.001597685 0.000802769 11 1 -0.000030575 0.000471948 -0.001034018 12 6 0.009886460 0.019835386 -0.022356976 13 6 -0.002979963 -0.012305433 0.016295064 14 1 0.004413492 0.002505866 -0.008674469 15 1 0.000208557 0.001550506 0.000936298 16 1 -0.001129695 0.000121730 -0.000042821 ------------------------------------------------------------------- Cartesian Forces: Max 0.028100449 RMS 0.008342644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012919689 RMS 0.005073868 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 --- -0.15201 0.00607 0.01114 0.01720 0.01957 Eigenvalues --- 0.02688 0.03668 0.04632 0.05348 0.05736 Eigenvalues --- 0.05850 0.06064 0.06731 0.07102 0.07561 Eigenvalues --- 0.07758 0.07859 0.07888 0.07985 0.08467 Eigenvalues --- 0.08662 0.09426 0.13414 0.15367 0.15450 Eigenvalues --- 0.16935 0.17818 0.31502 0.34338 0.34341 Eigenvalues --- 0.34341 0.34345 0.34533 0.34536 0.34536 Eigenvalues --- 0.34544 0.34598 0.38598 0.38618 0.40428 Eigenvalues --- 0.41155 0.503681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R12 R3 R9 R13 R7 1 0.63917 -0.51696 -0.18279 -0.18279 0.16060 R4 D10 D19 D11 D18 1 0.16060 -0.13138 0.13138 -0.12907 0.12907 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01283 0.00218 0.00273 -0.15201 2 R2 -0.01122 0.00058 0.00000 0.00607 3 R3 0.50383 -0.51696 -0.02396 0.01114 4 R4 -0.07630 0.16060 0.00000 0.01720 5 R5 -0.01283 0.00218 0.00000 0.01957 6 R6 -0.01122 0.00058 -0.00910 0.02688 7 R7 -0.07630 0.16060 0.00000 0.03668 8 R8 -0.00579 -0.00665 0.00000 0.04632 9 R9 0.03374 -0.18279 -0.00393 0.05348 10 R10 -0.00616 0.00214 0.00000 0.05736 11 R11 -0.00629 -0.00087 -0.00693 0.05850 12 R12 -0.57494 0.63917 0.00000 0.06064 13 R13 0.03374 -0.18279 0.00069 0.06731 14 R14 -0.00579 -0.00665 -0.00125 0.07102 15 R15 -0.00616 0.00214 0.00000 0.07561 16 R16 -0.00629 -0.00087 0.00000 0.07758 17 A1 -0.00493 0.00251 0.00000 0.07859 18 A2 0.00782 0.00307 0.00118 0.07888 19 A3 0.01675 -0.02811 -0.00121 0.07985 20 A4 -0.01588 0.02141 -0.00188 0.08467 21 A5 0.00606 -0.02538 0.00051 0.08662 22 A6 -0.03621 0.10168 0.00000 0.09426 23 A7 0.00782 0.00307 0.00000 0.13414 24 A8 -0.01588 0.02141 0.00000 0.15367 25 A9 -0.03621 0.10168 0.00274 0.15450 26 A10 -0.00493 0.00251 -0.01033 0.16935 27 A11 0.01675 -0.02811 0.00000 0.17818 28 A12 0.00606 -0.02538 0.01460 0.31502 29 A13 0.01289 -0.00490 -0.00081 0.34338 30 A14 -0.02388 0.02923 0.00000 0.34341 31 A15 -0.00602 -0.02292 0.00000 0.34341 32 A16 -0.01384 0.02171 -0.00072 0.34345 33 A17 -0.02665 0.01432 -0.00080 0.34533 34 A18 0.16883 -0.11448 0.00000 0.34536 35 A19 -0.02075 0.00434 0.00000 0.34536 36 A20 -0.02863 -0.02054 -0.00065 0.34544 37 A21 0.04447 0.01291 0.00000 0.34598 38 A22 -0.02388 0.02923 0.00000 0.38598 39 A23 0.01289 -0.00490 -0.01852 0.38618 40 A24 -0.00602 -0.02292 0.00000 0.40428 41 A25 0.16883 -0.11448 -0.01367 0.41155 42 A26 -0.02863 -0.02054 -0.02588 0.50368 43 A27 0.04447 0.01291 0.000001000.00000 44 A28 -0.01384 0.02171 0.000001000.00000 45 A29 -0.02665 0.01432 0.000001000.00000 46 A30 -0.02075 0.00434 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 0.00734 -0.00885 0.000001000.00000 49 D3 0.01025 -0.00525 0.000001000.00000 50 D4 -0.00734 0.00885 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 0.00291 0.00360 0.000001000.00000 53 D7 -0.01025 0.00525 0.000001000.00000 54 D8 -0.00291 -0.00360 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.18397 -0.13138 0.000001000.00000 57 D11 0.11085 -0.12907 0.000001000.00000 58 D12 0.13470 0.01190 0.000001000.00000 59 D13 0.06157 0.01421 0.000001000.00000 60 D14 0.17356 -0.06894 0.000001000.00000 61 D15 0.10043 -0.06663 0.000001000.00000 62 D16 -0.10043 0.06663 0.000001000.00000 63 D17 -0.17356 0.06894 0.000001000.00000 64 D18 -0.11085 0.12907 0.000001000.00000 65 D19 -0.18397 0.13138 0.000001000.00000 66 D20 -0.06157 -0.01421 0.000001000.00000 67 D21 -0.13470 -0.01190 0.000001000.00000 68 D22 0.12104 -0.03439 0.000001000.00000 69 D23 -0.09318 0.10514 0.000001000.00000 70 D24 0.05864 0.05221 0.000001000.00000 71 D25 0.05108 -0.02945 0.000001000.00000 72 D26 -0.16314 0.11009 0.000001000.00000 73 D27 -0.01132 0.05715 0.000001000.00000 74 D28 0.00000 0.00000 0.000001000.00000 75 D29 0.01322 -0.00186 0.000001000.00000 76 D30 -0.00424 0.00138 0.000001000.00000 77 D31 -0.01322 0.00186 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.01746 0.00323 0.000001000.00000 80 D34 0.00424 -0.00138 0.000001000.00000 81 D35 0.01746 -0.00323 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.05864 -0.05221 0.000001000.00000 84 D38 -0.12104 0.03439 0.000001000.00000 85 D39 0.09318 -0.10514 0.000001000.00000 86 D40 0.01132 -0.05715 0.000001000.00000 87 D41 -0.05108 0.02945 0.000001000.00000 88 D42 0.16314 -0.11009 0.000001000.00000 RFO step: Lambda0=4.904891744D-05 Lambda=-2.30788546D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.616 Iteration 1 RMS(Cart)= 0.06256373 RMS(Int)= 0.00183652 Iteration 2 RMS(Cart)= 0.00285822 RMS(Int)= 0.00047048 Iteration 3 RMS(Cart)= 0.00000703 RMS(Int)= 0.00047047 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047047 ClnCor: largest displacement from symmetrization is 1.56D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02973 -0.00096 0.00000 -0.00120 -0.00120 2.02853 R2 2.03284 -0.00115 0.00000 -0.00195 -0.00195 2.03089 R3 4.49938 0.00310 0.00000 -0.19585 -0.19613 4.30325 R4 2.58037 0.00493 0.00000 0.02133 0.02130 2.60167 R5 2.02973 -0.00096 0.00000 -0.00120 -0.00120 2.02853 R6 2.03284 -0.00115 0.00000 -0.00195 -0.00195 2.03089 R7 2.58037 0.00493 0.00000 0.02133 0.02130 2.60167 R8 2.04023 -0.00472 0.00000 -0.00420 -0.00420 2.03602 R9 2.61242 -0.00939 0.00000 -0.00305 -0.00302 2.60940 R10 2.02969 -0.00062 0.00000 -0.00046 -0.00046 2.02923 R11 2.02603 -0.00030 0.00000 0.00054 0.00054 2.02657 R12 4.49589 0.00230 0.00000 -0.15112 -0.15084 4.34505 R13 2.61242 -0.00939 0.00000 -0.00305 -0.00302 2.60940 R14 2.04023 -0.00472 0.00000 -0.00420 -0.00420 2.03602 R15 2.02969 -0.00062 0.00000 -0.00046 -0.00046 2.02923 R16 2.02603 -0.00030 0.00000 0.00054 0.00054 2.02657 A1 2.01058 0.00148 0.00000 0.00578 0.00442 2.01500 A2 1.73467 0.00088 0.00000 -0.03236 -0.03222 1.70245 A3 2.11403 -0.00046 0.00000 0.00326 0.00376 2.11779 A4 1.70752 -0.00942 0.00000 -0.04781 -0.04784 1.65967 A5 2.08919 -0.00039 0.00000 -0.00304 -0.00215 2.08704 A6 1.62133 0.00650 0.00000 0.06182 0.06106 1.68239 A7 1.73467 0.00088 0.00000 -0.03236 -0.03222 1.70245 A8 1.70752 -0.00942 0.00000 -0.04781 -0.04784 1.65967 A9 1.62133 0.00650 0.00000 0.06182 0.06106 1.68239 A10 2.01058 0.00148 0.00000 0.00578 0.00442 2.01500 A11 2.11403 -0.00046 0.00000 0.00326 0.00376 2.11779 A12 2.08919 -0.00039 0.00000 -0.00304 -0.00215 2.08704 A13 2.07164 -0.00460 0.00000 -0.01003 -0.01030 2.06134 A14 2.11649 0.00827 0.00000 0.00231 0.00180 2.11829 A15 2.06395 -0.00481 0.00000 -0.00407 -0.00446 2.05949 A16 2.08097 0.00027 0.00000 0.00327 0.00415 2.08512 A17 2.10966 -0.00044 0.00000 0.00497 0.00462 2.11428 A18 1.62138 0.00685 0.00000 0.05297 0.05262 1.67400 A19 2.04548 -0.00033 0.00000 -0.00700 -0.00755 2.03793 A20 1.70474 -0.00875 0.00000 -0.05568 -0.05568 1.64906 A21 1.67420 0.00318 0.00000 -0.00241 -0.00271 1.67148 A22 2.11649 0.00827 0.00000 0.00231 0.00180 2.11829 A23 2.07164 -0.00460 0.00000 -0.01003 -0.01030 2.06134 A24 2.06395 -0.00481 0.00000 -0.00407 -0.00446 2.05949 A25 1.62138 0.00685 0.00000 0.05297 0.05262 1.67400 A26 1.70474 -0.00875 0.00000 -0.05568 -0.05568 1.64906 A27 1.67420 0.00318 0.00000 -0.00241 -0.00271 1.67148 A28 2.08097 0.00027 0.00000 0.00327 0.00415 2.08512 A29 2.10966 -0.00044 0.00000 0.00497 0.00462 2.11428 A30 2.04548 -0.00033 0.00000 -0.00700 -0.00755 2.03793 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.04692 0.00067 0.00000 0.01403 0.01271 -2.03421 D3 2.13289 0.00115 0.00000 0.01210 0.01166 2.14455 D4 2.04692 -0.00067 0.00000 -0.01403 -0.01271 2.03421 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.10337 0.00048 0.00000 -0.00193 -0.00106 -2.10443 D7 -2.13289 -0.00115 0.00000 -0.01210 -0.01166 -2.14455 D8 2.10337 -0.00048 0.00000 0.00193 0.00106 2.10443 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.00844 0.00786 0.00000 0.09912 0.09925 3.10769 D11 -0.40314 0.00224 0.00000 0.04831 0.04840 -0.35474 D12 0.27712 0.00574 0.00000 0.08087 0.08086 0.35797 D13 -3.13447 0.00012 0.00000 0.03005 0.03000 -3.10446 D14 -1.48073 0.01292 0.00000 0.10043 0.10083 -1.37990 D15 1.39087 0.00730 0.00000 0.04962 0.04998 1.44085 D16 -1.39087 -0.00730 0.00000 -0.04962 -0.04998 -1.44085 D17 1.48073 -0.01292 0.00000 -0.10043 -0.10083 1.37990 D18 0.40314 -0.00224 0.00000 -0.04831 -0.04840 0.35474 D19 -3.00844 -0.00786 0.00000 -0.09912 -0.09925 -3.10769 D20 3.13447 -0.00012 0.00000 -0.03005 -0.03000 3.10446 D21 -0.27712 -0.00574 0.00000 -0.08087 -0.08086 -0.35797 D22 0.27261 0.00661 0.00000 0.07215 0.07227 0.34488 D23 3.08037 0.00486 0.00000 0.07508 0.07510 -3.12772 D24 -1.48076 0.01272 0.00000 0.10540 0.10548 -1.37528 D25 -3.13782 0.00104 0.00000 0.02065 0.02059 -3.11723 D26 -0.33006 -0.00072 0.00000 0.02358 0.02342 -0.30664 D27 1.39200 0.00715 0.00000 0.05390 0.05380 1.44580 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.09462 0.00035 0.00000 0.00553 0.00465 2.09928 D30 -2.11979 -0.00099 0.00000 -0.01282 -0.01314 -2.13294 D31 -2.09462 -0.00035 0.00000 -0.00553 -0.00465 -2.09928 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.06877 -0.00135 0.00000 -0.01835 -0.01780 2.05097 D34 2.11979 0.00099 0.00000 0.01282 0.01314 2.13294 D35 -2.06877 0.00135 0.00000 0.01835 0.01780 -2.05097 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 1.48076 -0.01272 0.00000 -0.10540 -0.10548 1.37528 D38 -0.27261 -0.00661 0.00000 -0.07215 -0.07227 -0.34488 D39 -3.08037 -0.00486 0.00000 -0.07508 -0.07510 3.12772 D40 -1.39200 -0.00715 0.00000 -0.05390 -0.05380 -1.44580 D41 3.13782 -0.00104 0.00000 -0.02065 -0.02059 3.11723 D42 0.33006 0.00072 0.00000 -0.02358 -0.02342 0.30664 Item Value Threshold Converged? Maximum Force 0.012920 0.000450 NO RMS Force 0.005074 0.000300 NO Maximum Displacement 0.153096 0.001800 NO RMS Displacement 0.062489 0.001200 NO Predicted change in Energy=-1.220899D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.903676 0.406643 -0.586825 2 1 0 1.435822 -0.524543 -0.541977 3 1 0 0.242342 0.520681 -1.426241 4 6 0 -0.741975 -0.117719 0.897238 5 1 0 -0.413500 -1.113802 1.125758 6 1 0 -1.541179 -0.047612 0.182154 7 6 0 -0.508922 0.928932 1.760735 8 1 0 0.275655 0.819426 2.490992 9 6 0 -0.965682 2.202753 1.486034 10 1 0 -1.762467 2.337181 0.778816 11 1 0 -0.771185 3.017948 2.155142 12 6 0 1.358327 1.523903 0.076833 13 6 0 0.695954 2.732209 -0.012445 14 1 0 2.047716 1.384067 0.892932 15 1 0 0.020515 2.905302 -0.829093 16 1 0 1.046250 3.597047 0.516163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073452 0.000000 3 H 1.074703 1.816263 0.000000 4 C 2.277184 2.641902 2.602881 0.000000 5 H 2.641902 2.559015 3.100703 1.073452 0.000000 6 H 2.602881 3.100703 2.467962 1.074703 1.816263 7 C 2.789132 3.346207 3.299679 1.376743 2.141276 8 H 3.168242 3.514419 3.928750 2.110419 2.464989 9 C 3.319225 4.161514 3.573519 2.404438 3.381456 10 H 3.563744 4.490325 3.490159 2.661196 3.721474 11 H 4.140345 4.969364 4.482174 3.378696 4.273047 12 C 1.376743 2.141276 2.123937 2.789132 3.346207 13 C 2.404438 3.381456 2.663727 3.319225 4.161514 14 H 2.110419 2.464989 3.063229 3.168242 3.514419 15 H 2.661196 3.721474 2.468241 3.563744 4.490325 16 H 3.378696 4.273047 3.726020 4.140345 4.969364 6 7 8 9 10 6 H 0.000000 7 C 2.123937 0.000000 8 H 3.063229 1.077418 0.000000 9 C 2.663727 1.380838 2.112926 0.000000 10 H 2.468241 2.125725 3.064159 1.073822 0.000000 11 H 3.726020 2.142038 2.458083 1.072416 1.827664 12 C 3.299679 2.583822 2.737997 2.801375 3.300539 13 C 3.573519 2.801375 3.178457 2.299303 2.612657 14 H 3.928750 2.737997 2.452105 3.178457 3.929243 15 H 3.490159 3.300539 3.929243 2.612657 2.467217 16 H 4.482174 3.329618 3.494130 2.632978 3.089521 11 12 13 14 15 11 H 0.000000 12 C 3.329618 0.000000 13 C 2.632978 1.380838 0.000000 14 H 3.494130 1.077418 2.112926 0.000000 15 H 3.089521 2.125725 1.073822 3.064159 0.000000 16 H 2.514891 2.142038 1.072416 2.458083 1.827664 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.750353 -0.958533 1.138592 2 1 0 0.756133 -2.022679 1.279507 3 1 0 1.705300 -0.474836 1.233981 4 6 0 0.750353 -0.958533 -1.138592 5 1 0 0.756133 -2.022679 -1.279507 6 1 0 1.705300 -0.474836 -1.233981 7 6 0 -0.402758 -0.222157 -1.291911 8 1 0 -1.346636 -0.737505 -1.226052 9 6 0 -0.402758 1.151333 -1.149652 10 1 0 0.521728 1.691122 -1.233608 11 1 0 -1.305552 1.720033 -1.257445 12 6 0 -0.402758 -0.222157 1.291911 13 6 0 -0.402758 1.151333 1.149652 14 1 0 -1.346636 -0.737505 1.226052 15 1 0 0.521728 1.691122 1.233608 16 1 0 -1.305552 1.720033 1.257445 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4914637 3.6848935 2.3787011 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.9920656067 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.25D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "D:\Physical\Part 1 - Cope Rearrangement\boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.874545 0.000000 0.000000 -0.484944 Ang= -58.02 deg. Initial guess 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") 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 symmetry-blocked form, NReq=5820854. 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) = -231.590416175 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.005590638 -0.004333655 0.010149595 2 1 0.000120878 0.000994911 0.001266659 3 1 0.000683188 0.000213510 0.000039825 4 6 0.011251426 0.001032821 -0.005038728 5 1 0.000856617 0.001229344 0.000603163 6 1 -0.000063950 -0.000024554 0.000713601 7 6 -0.023398419 0.004578568 0.004773040 8 1 -0.005937082 -0.001315521 0.002999508 9 6 0.014940576 -0.007018463 -0.002014219 10 1 -0.000603163 0.000894913 0.001240428 11 1 -0.001187839 -0.000696839 0.000458348 12 6 0.004013388 0.013312936 -0.019947171 13 6 -0.000226313 -0.011851169 0.011663417 14 1 0.003527400 0.001700196 -0.005535645 15 1 0.000897412 0.001373049 -0.000112803 16 1 0.000716517 -0.000090044 -0.001259017 ------------------------------------------------------------------- Cartesian Forces: Max 0.023398419 RMS 0.006691809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010116948 RMS 0.003707124 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 --- -0.15152 0.00602 0.01550 0.01635 0.01975 Eigenvalues --- 0.02621 0.03814 0.04846 0.05239 0.05774 Eigenvalues --- 0.06109 0.06296 0.06643 0.07056 0.07279 Eigenvalues --- 0.07908 0.07923 0.07979 0.08005 0.08746 Eigenvalues --- 0.08872 0.08989 0.14123 0.15167 0.15227 Eigenvalues --- 0.17160 0.18249 0.31314 0.34338 0.34341 Eigenvalues --- 0.34341 0.34345 0.34534 0.34536 0.34536 Eigenvalues --- 0.34544 0.34598 0.38504 0.38586 0.40433 Eigenvalues --- 0.41120 0.503601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R12 R3 R9 R13 R7 1 0.62717 -0.54171 -0.18199 -0.18199 0.16187 R4 D11 D18 D10 D19 1 0.16187 -0.12286 0.12286 -0.11965 0.11965 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.01246 0.00217 0.00543 -0.15152 2 R2 -0.01111 0.00049 0.00000 0.00602 3 R3 0.44081 -0.54171 -0.01848 0.01550 4 R4 -0.06800 0.16187 0.00000 0.01635 5 R5 -0.01246 0.00217 0.00000 0.01975 6 R6 -0.01111 0.00049 -0.00448 0.02621 7 R7 -0.06800 0.16187 0.00000 0.03814 8 R8 -0.00646 -0.00690 0.00000 0.04846 9 R9 0.03218 -0.18199 -0.00120 0.05239 10 R10 -0.00585 0.00216 0.00000 0.05774 11 R11 -0.00574 -0.00076 0.00000 0.06109 12 R12 -0.58997 0.62717 0.00430 0.06296 13 R13 0.03218 -0.18199 0.00004 0.06643 14 R14 -0.00646 -0.00690 -0.00170 0.07056 15 R15 -0.00585 0.00216 0.00000 0.07279 16 R16 -0.00574 -0.00076 0.00000 0.07908 17 A1 -0.00717 0.00341 -0.00020 0.07923 18 A2 0.00442 0.00227 0.00000 0.07979 19 A3 0.01622 -0.02628 -0.00080 0.08005 20 A4 -0.02023 0.01728 0.00092 0.08746 21 A5 0.00454 -0.02462 -0.00030 0.08872 22 A6 -0.02040 0.10356 0.00000 0.08989 23 A7 0.00442 0.00227 0.00000 0.14123 24 A8 -0.02023 0.01728 0.00000 0.15167 25 A9 -0.02040 0.10356 0.00182 0.15227 26 A10 -0.00717 0.00341 -0.01023 0.17160 27 A11 0.01622 -0.02628 0.00000 0.18249 28 A12 0.00454 -0.02462 0.00856 0.31314 29 A13 0.01010 -0.00389 -0.00037 0.34338 30 A14 -0.02732 0.02564 0.00000 0.34341 31 A15 -0.00563 -0.02149 0.00000 0.34341 32 A16 -0.00972 0.02041 -0.00060 0.34345 33 A17 -0.02812 0.01641 -0.00010 0.34534 34 A18 0.17405 -0.10784 0.00000 0.34536 35 A19 -0.02256 0.00295 0.00000 0.34536 36 A20 -0.03764 -0.02442 -0.00056 0.34544 37 A21 0.04623 0.01083 0.00000 0.34598 38 A22 -0.02732 0.02564 0.00000 0.38504 39 A23 0.01010 -0.00389 -0.00691 0.38586 40 A24 -0.00563 -0.02149 0.00000 0.40433 41 A25 0.17405 -0.10784 -0.00881 0.41120 42 A26 -0.03764 -0.02442 -0.02206 0.50360 43 A27 0.04623 0.01083 0.000001000.00000 44 A28 -0.00972 0.02041 0.000001000.00000 45 A29 -0.02812 0.01641 0.000001000.00000 46 A30 -0.02256 0.00295 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 0.01049 -0.00719 0.000001000.00000 49 D3 0.01302 -0.00280 0.000001000.00000 50 D4 -0.01049 0.00719 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 0.00253 0.00439 0.000001000.00000 53 D7 -0.01302 0.00280 0.000001000.00000 54 D8 -0.00253 -0.00439 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.19220 -0.11965 0.000001000.00000 57 D11 0.11062 -0.12286 0.000001000.00000 58 D12 0.15354 0.02035 0.000001000.00000 59 D13 0.07196 0.01714 0.000001000.00000 60 D14 0.18836 -0.05626 0.000001000.00000 61 D15 0.10678 -0.05947 0.000001000.00000 62 D16 -0.10678 0.05947 0.000001000.00000 63 D17 -0.18836 0.05626 0.000001000.00000 64 D18 -0.11062 0.12286 0.000001000.00000 65 D19 -0.19220 0.11965 0.000001000.00000 66 D20 -0.07196 -0.01714 0.000001000.00000 67 D21 -0.15354 -0.02035 0.000001000.00000 68 D22 0.13773 -0.02775 0.000001000.00000 69 D23 -0.07785 0.11198 0.000001000.00000 70 D24 0.08122 0.06011 0.000001000.00000 71 D25 0.05902 -0.02786 0.000001000.00000 72 D26 -0.15655 0.11187 0.000001000.00000 73 D27 0.00252 0.06000 0.000001000.00000 74 D28 0.00000 0.00000 0.000001000.00000 75 D29 0.01021 0.00039 0.000001000.00000 76 D30 -0.01199 0.00113 0.000001000.00000 77 D31 -0.01021 -0.00039 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.02221 0.00074 0.000001000.00000 80 D34 0.01199 -0.00113 0.000001000.00000 81 D35 0.02221 -0.00074 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.08122 -0.06011 0.000001000.00000 84 D38 -0.13773 0.02775 0.000001000.00000 85 D39 0.07785 -0.11198 0.000001000.00000 86 D40 -0.00252 -0.06000 0.000001000.00000 87 D41 -0.05902 0.02786 0.000001000.00000 88 D42 0.15655 -0.11187 0.000001000.00000 RFO step: Lambda0=1.940435909D-04 Lambda=-1.43069270D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.05887122 RMS(Int)= 0.00232735 Iteration 2 RMS(Cart)= 0.00344503 RMS(Int)= 0.00049012 Iteration 3 RMS(Cart)= 0.00001116 RMS(Int)= 0.00049006 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049006 ClnCor: largest displacement from symmetrization is 1.73D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02853 -0.00075 0.00000 -0.00224 -0.00224 2.02629 R2 2.03089 -0.00043 0.00000 -0.00066 -0.00066 2.03024 R3 4.30325 0.00125 0.00000 -0.17645 -0.17660 4.12665 R4 2.60167 -0.00127 0.00000 -0.00215 -0.00217 2.59949 R5 2.02853 -0.00075 0.00000 -0.00224 -0.00224 2.02629 R6 2.03089 -0.00043 0.00000 -0.00066 -0.00066 2.03024 R7 2.60167 -0.00127 0.00000 -0.00215 -0.00217 2.59949 R8 2.03602 -0.00216 0.00000 0.00231 0.00231 2.03834 R9 2.60940 -0.01012 0.00000 -0.01004 -0.01001 2.59939 R10 2.02923 -0.00026 0.00000 -0.00004 -0.00004 2.02919 R11 2.02657 -0.00046 0.00000 -0.00090 -0.00090 2.02568 R12 4.34505 0.00448 0.00000 -0.17555 -0.17540 4.16965 R13 2.60940 -0.01012 0.00000 -0.01004 -0.01001 2.59939 R14 2.03602 -0.00216 0.00000 0.00231 0.00231 2.03834 R15 2.02923 -0.00026 0.00000 -0.00004 -0.00004 2.02919 R16 2.02657 -0.00046 0.00000 -0.00090 -0.00090 2.02568 A1 2.01500 0.00087 0.00000 0.00220 0.00191 2.01690 A2 1.70245 0.00256 0.00000 0.00062 0.00071 1.70316 A3 2.11779 -0.00134 0.00000 -0.00997 -0.01075 2.10704 A4 1.65967 -0.00607 0.00000 -0.03686 -0.03674 1.62294 A5 2.08704 -0.00017 0.00000 -0.00441 -0.00395 2.08310 A6 1.68239 0.00490 0.00000 0.06541 0.06532 1.74772 A7 1.70245 0.00256 0.00000 0.00062 0.00071 1.70316 A8 1.65967 -0.00607 0.00000 -0.03686 -0.03674 1.62294 A9 1.68239 0.00490 0.00000 0.06541 0.06532 1.74772 A10 2.01500 0.00087 0.00000 0.00220 0.00191 2.01690 A11 2.11779 -0.00134 0.00000 -0.00997 -0.01075 2.10704 A12 2.08704 -0.00017 0.00000 -0.00441 -0.00395 2.08310 A13 2.06134 -0.00205 0.00000 -0.00133 -0.00186 2.05948 A14 2.11829 0.00326 0.00000 -0.01869 -0.01920 2.09909 A15 2.05949 -0.00219 0.00000 0.00348 0.00286 2.06235 A16 2.08512 0.00031 0.00000 0.00060 0.00118 2.08630 A17 2.11428 -0.00095 0.00000 -0.00527 -0.00721 2.10707 A18 1.67400 0.00460 0.00000 0.06529 0.06532 1.73933 A19 2.03793 -0.00022 0.00000 -0.01042 -0.01034 2.02759 A20 1.64906 -0.00586 0.00000 -0.04567 -0.04560 1.60346 A21 1.67148 0.00371 0.00000 0.02463 0.02427 1.69575 A22 2.11829 0.00326 0.00000 -0.01869 -0.01920 2.09909 A23 2.06134 -0.00205 0.00000 -0.00133 -0.00186 2.05948 A24 2.05949 -0.00219 0.00000 0.00348 0.00286 2.06235 A25 1.67400 0.00460 0.00000 0.06529 0.06532 1.73933 A26 1.64906 -0.00586 0.00000 -0.04567 -0.04560 1.60346 A27 1.67148 0.00371 0.00000 0.02463 0.02427 1.69575 A28 2.08512 0.00031 0.00000 0.00060 0.00118 2.08630 A29 2.11428 -0.00095 0.00000 -0.00527 -0.00721 2.10707 A30 2.03793 -0.00022 0.00000 -0.01042 -0.01034 2.02759 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.03421 -0.00015 0.00000 0.00475 0.00469 -2.02952 D3 2.14455 0.00030 0.00000 0.00489 0.00550 2.15005 D4 2.03421 0.00015 0.00000 -0.00475 -0.00469 2.02952 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.10443 0.00045 0.00000 0.00014 0.00081 -2.10361 D7 -2.14455 -0.00030 0.00000 -0.00489 -0.00550 -2.15005 D8 2.10443 -0.00045 0.00000 -0.00014 -0.00081 2.10361 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.10769 0.00349 0.00000 0.07490 0.07498 -3.10051 D11 -0.35474 -0.00040 0.00000 0.01721 0.01745 -0.33729 D12 0.35797 0.00518 0.00000 0.11054 0.11043 0.46840 D13 -3.10446 0.00130 0.00000 0.05285 0.05290 -3.05156 D14 -1.37990 0.00940 0.00000 0.11565 0.11551 -1.26439 D15 1.44085 0.00551 0.00000 0.05796 0.05798 1.49883 D16 -1.44085 -0.00551 0.00000 -0.05796 -0.05798 -1.49883 D17 1.37990 -0.00940 0.00000 -0.11565 -0.11551 1.26439 D18 0.35474 0.00040 0.00000 -0.01721 -0.01745 0.33729 D19 -3.10769 -0.00349 0.00000 -0.07490 -0.07498 3.10051 D20 3.10446 -0.00130 0.00000 -0.05285 -0.05290 3.05156 D21 -0.35797 -0.00518 0.00000 -0.11054 -0.11043 -0.46840 D22 0.34488 0.00547 0.00000 0.10098 0.10101 0.44588 D23 -3.12772 0.00242 0.00000 0.04624 0.04631 -3.08141 D24 -1.37528 0.00954 0.00000 0.11571 0.11548 -1.25980 D25 -3.11723 0.00161 0.00000 0.04251 0.04254 -3.07469 D26 -0.30664 -0.00144 0.00000 -0.01223 -0.01216 -0.31880 D27 1.44580 0.00568 0.00000 0.05724 0.05702 1.50281 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.09928 0.00004 0.00000 0.00292 0.00193 2.10121 D30 -2.13294 -0.00057 0.00000 -0.01125 -0.01273 -2.14567 D31 -2.09928 -0.00004 0.00000 -0.00292 -0.00193 -2.10121 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.05097 -0.00061 0.00000 -0.01417 -0.01466 2.03631 D34 2.13294 0.00057 0.00000 0.01125 0.01273 2.14567 D35 -2.05097 0.00061 0.00000 0.01417 0.01466 -2.03631 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 1.37528 -0.00954 0.00000 -0.11571 -0.11548 1.25980 D38 -0.34488 -0.00547 0.00000 -0.10098 -0.10101 -0.44588 D39 3.12772 -0.00242 0.00000 -0.04624 -0.04631 3.08141 D40 -1.44580 -0.00568 0.00000 -0.05724 -0.05702 -1.50281 D41 3.11723 -0.00161 0.00000 -0.04251 -0.04254 3.07469 D42 0.30664 0.00144 0.00000 0.01223 0.01216 0.31880 Item Value Threshold Converged? Maximum Force 0.010117 0.000450 NO RMS Force 0.003707 0.000300 NO Maximum Displacement 0.186795 0.001800 NO RMS Displacement 0.058817 0.001200 NO Predicted change in Energy=-8.208264D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.871763 0.403890 -0.551486 2 1 0 1.404536 -0.525552 -0.506252 3 1 0 0.181010 0.502953 -1.368361 4 6 0 -0.706351 -0.098953 0.871672 5 1 0 -0.378121 -1.093570 1.101363 6 1 0 -1.478030 -0.025676 0.127775 7 6 0 -0.546829 0.921249 1.780516 8 1 0 0.176807 0.788233 2.569264 9 6 0 -0.927123 2.203158 1.457723 10 1 0 -1.691081 2.358608 0.719315 11 1 0 -0.755952 3.013114 2.138700 12 6 0 1.381203 1.535588 0.041799 13 6 0 0.667436 2.711241 0.019735 14 1 0 2.136224 1.412572 0.802245 15 1 0 -0.045839 2.882840 -0.764379 16 1 0 1.031694 3.582721 0.526586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072267 0.000000 3 H 1.074355 1.816059 0.000000 4 C 2.183730 2.556659 2.483435 0.000000 5 H 2.556659 2.466766 2.993501 1.072267 0.000000 6 H 2.483435 2.993501 2.295710 1.074355 1.816059 7 C 2.778182 3.336220 3.258857 1.375592 2.132886 8 H 3.220211 3.562604 3.947948 2.109238 2.450277 9 C 3.241956 4.091417 3.479283 2.385772 3.361073 10 H 3.464683 4.404911 3.362525 2.651888 3.713133 11 H 4.085903 4.917890 4.413421 3.360473 4.252491 12 C 1.375592 2.132886 2.120224 2.778182 3.336220 13 C 2.385772 3.361073 2.653292 3.241956 4.091417 14 H 2.109238 2.450277 3.059706 3.220211 3.562604 15 H 2.651888 3.713133 2.465789 3.464683 4.404911 16 H 3.360473 4.252491 3.714763 4.085903 4.917890 6 7 8 9 10 6 H 0.000000 7 C 2.120224 0.000000 8 H 3.059706 1.078641 0.000000 9 C 2.653292 1.375540 2.110971 0.000000 10 H 2.465789 2.121665 3.062254 1.073799 0.000000 11 H 3.714763 2.132588 2.450616 1.071941 1.821401 12 C 3.258857 2.667931 2.897790 2.789061 3.251972 13 C 3.479283 2.789061 3.230909 2.206485 2.485230 14 H 3.947948 2.897790 2.711359 3.230909 3.943365 15 H 3.362525 3.251972 3.943365 2.485230 2.276618 16 H 4.413421 3.338789 3.565463 2.570442 2.991505 11 12 13 14 15 11 H 0.000000 12 C 3.338789 0.000000 13 C 2.570442 1.375540 0.000000 14 H 3.565463 1.078641 2.110971 0.000000 15 H 2.991505 2.121665 1.073799 3.062254 0.000000 16 H 2.473670 2.132588 1.071941 2.450616 1.821401 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.735709 -0.958016 1.091865 2 1 0 0.732616 -2.020898 1.233383 3 1 0 1.699063 -0.485732 1.147855 4 6 0 0.735709 -0.958016 -1.091865 5 1 0 0.732616 -2.020898 -1.233383 6 1 0 1.699063 -0.485732 -1.147855 7 6 0 -0.395356 -0.213479 -1.333966 8 1 0 -1.344089 -0.726218 -1.355680 9 6 0 -0.395356 1.142573 -1.103243 10 1 0 0.530408 1.685505 -1.138309 11 1 0 -1.287982 1.720872 -1.236835 12 6 0 -0.395356 -0.213479 1.333966 13 6 0 -0.395356 1.142573 1.103243 14 1 0 -1.344089 -0.726218 1.355680 15 1 0 0.530408 1.685505 1.138309 16 1 0 -1.287982 1.720872 1.236835 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5588133 3.7755463 2.4261308 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.6454961729 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.20D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "D:\Physical\Part 1 - Cope Rearrangement\boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 0.003438 Ang= 0.39 deg. Initial guess 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") 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 symmetry-blocked form, NReq=5820854. 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) = -231.598197835 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.004497861 -0.008261352 0.006524256 2 1 0.001541124 0.000165325 -0.001399222 3 1 0.001647991 0.000017535 -0.000974093 4 6 0.009095136 -0.003930144 -0.005734029 5 1 -0.001441591 -0.000785073 0.001290617 6 1 -0.000996714 -0.000825162 0.001410925 7 6 -0.011100765 0.003322691 0.001981365 8 1 -0.005283065 -0.000492696 0.001249075 9 6 0.008225200 0.000848308 0.001089788 10 1 -0.001524656 0.000103920 0.002023280 11 1 -0.001937646 0.000176418 0.001165648 12 6 0.001254496 0.007259513 -0.009160719 13 6 0.000378146 -0.001652040 0.008166330 14 1 0.001575640 0.001692729 -0.004936166 15 1 0.001939076 0.001207588 -0.001100344 16 1 0.001125487 0.001152440 -0.001596712 ------------------------------------------------------------------- Cartesian Forces: Max 0.011100765 RMS 0.004021366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005812290 RMS 0.002448498 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 --- -0.15087 0.00592 0.01521 0.01585 0.02007 Eigenvalues --- 0.02698 0.04031 0.04982 0.05086 0.05974 Eigenvalues --- 0.06218 0.06361 0.06644 0.06821 0.06956 Eigenvalues --- 0.08049 0.08075 0.08113 0.08133 0.08603 Eigenvalues --- 0.09126 0.09226 0.14869 0.14902 0.15056 Eigenvalues --- 0.17428 0.18635 0.31152 0.34339 0.34341 Eigenvalues --- 0.34341 0.34349 0.34534 0.34536 0.34536 Eigenvalues --- 0.34547 0.34598 0.38495 0.38757 0.40416 Eigenvalues --- 0.41072 0.502081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R12 R3 R9 R13 R7 1 0.61549 -0.56194 -0.18231 -0.18231 0.16059 R4 D11 D18 D39 D23 1 0.16059 -0.11941 0.11941 -0.11578 0.11578 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00925 0.00195 0.00513 -0.15087 2 R2 -0.00809 0.00049 0.00000 0.00592 3 R3 0.35445 -0.56194 0.00000 0.01521 4 R4 -0.05453 0.16059 -0.01063 0.01585 5 R5 -0.00925 0.00195 0.00000 0.02007 6 R6 -0.00809 0.00049 -0.00273 0.02698 7 R7 -0.05453 0.16059 0.00000 0.04031 8 R8 -0.00396 -0.00658 -0.00011 0.04982 9 R9 0.02860 -0.18231 0.00000 0.05086 10 R10 -0.00337 0.00222 0.00000 0.05974 11 R11 -0.00344 -0.00088 0.00000 0.06218 12 R12 -0.51007 0.61549 -0.00066 0.06361 13 R13 0.02860 -0.18231 -0.00071 0.06644 14 R14 -0.00396 -0.00658 0.00000 0.06821 15 R15 -0.00337 0.00222 -0.00077 0.06956 16 R16 -0.00344 -0.00088 0.00000 0.08049 17 A1 -0.00314 0.00202 -0.00014 0.08075 18 A2 -0.04722 0.00418 -0.00012 0.08113 19 A3 0.01069 -0.02834 0.00000 0.08133 20 A4 0.00438 0.01516 0.00000 0.08603 21 A5 0.00390 -0.02629 0.00046 0.09126 22 A6 0.01395 0.10588 0.00011 0.09226 23 A7 -0.04722 0.00418 0.00000 0.14869 24 A8 0.00438 0.01516 0.00105 0.14902 25 A9 0.01395 0.10588 0.00000 0.15056 26 A10 -0.00314 0.00202 -0.00308 0.17428 27 A11 0.01069 -0.02834 0.00000 0.18635 28 A12 0.00390 -0.02629 0.01008 0.31152 29 A13 -0.00995 -0.00196 -0.00007 0.34339 30 A14 -0.02059 0.01941 0.00000 0.34341 31 A15 -0.02082 -0.01907 0.00000 0.34341 32 A16 -0.00618 0.02151 0.00074 0.34349 33 A17 -0.03160 0.02075 -0.00028 0.34534 34 A18 0.17699 -0.10104 0.00000 0.34536 35 A19 -0.01463 0.00302 0.00000 0.34536 36 A20 -0.02259 -0.02801 0.00060 0.34547 37 A21 -0.02005 0.00996 0.00000 0.34598 38 A22 -0.02059 0.01941 0.00000 0.38495 39 A23 -0.00995 -0.00196 -0.01459 0.38757 40 A24 -0.02082 -0.01907 0.00000 0.40416 41 A25 0.17699 -0.10104 -0.00152 0.41072 42 A26 -0.02259 -0.02801 -0.00711 0.50208 43 A27 -0.02005 0.00996 0.000001000.00000 44 A28 -0.00618 0.02151 0.000001000.00000 45 A29 -0.03160 0.02075 0.000001000.00000 46 A30 -0.01463 0.00302 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 0.00828 -0.00522 0.000001000.00000 49 D3 0.00090 0.00065 0.000001000.00000 50 D4 -0.00828 0.00522 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.00738 0.00587 0.000001000.00000 53 D7 -0.00090 -0.00065 0.000001000.00000 54 D8 0.00738 -0.00587 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.26127 -0.11046 0.000001000.00000 57 D11 0.10724 -0.11941 0.000001000.00000 58 D12 0.23151 0.02927 0.000001000.00000 59 D13 0.07748 0.02031 0.000001000.00000 60 D14 0.21692 -0.04486 0.000001000.00000 61 D15 0.06290 -0.05381 0.000001000.00000 62 D16 -0.06290 0.05381 0.000001000.00000 63 D17 -0.21692 0.04486 0.000001000.00000 64 D18 -0.10724 0.11941 0.000001000.00000 65 D19 -0.26127 0.11046 0.000001000.00000 66 D20 -0.07748 -0.02031 0.000001000.00000 67 D21 -0.23151 -0.02927 0.000001000.00000 68 D22 0.20477 -0.01947 0.000001000.00000 69 D23 0.04585 0.11578 0.000001000.00000 70 D24 0.12758 0.06823 0.000001000.00000 71 D25 0.05280 -0.02479 0.000001000.00000 72 D26 -0.10611 0.11046 0.000001000.00000 73 D27 -0.02439 0.06291 0.000001000.00000 74 D28 0.00000 0.00000 0.000001000.00000 75 D29 0.01315 0.00205 0.000001000.00000 76 D30 -0.00722 0.00171 0.000001000.00000 77 D31 -0.01315 -0.00205 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.02037 -0.00035 0.000001000.00000 80 D34 0.00722 -0.00171 0.000001000.00000 81 D35 0.02037 0.00035 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.12758 -0.06823 0.000001000.00000 84 D38 -0.20477 0.01947 0.000001000.00000 85 D39 -0.04585 -0.11578 0.000001000.00000 86 D40 0.02439 -0.06291 0.000001000.00000 87 D41 -0.05280 0.02479 0.000001000.00000 88 D42 0.10611 -0.11046 0.000001000.00000 RFO step: Lambda0=1.745230238D-04 Lambda=-6.36108401D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04952104 RMS(Int)= 0.00209907 Iteration 2 RMS(Cart)= 0.00266563 RMS(Int)= 0.00086847 Iteration 3 RMS(Cart)= 0.00000484 RMS(Int)= 0.00086847 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086847 ClnCor: largest displacement from symmetrization is 2.24D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02629 0.00056 0.00000 0.00288 0.00288 2.02917 R2 2.03024 -0.00032 0.00000 -0.00111 -0.00111 2.02913 R3 4.12665 0.00176 0.00000 -0.14840 -0.14845 3.97820 R4 2.59949 0.00565 0.00000 0.02232 0.02231 2.62180 R5 2.02629 0.00056 0.00000 0.00288 0.00288 2.02917 R6 2.03024 -0.00032 0.00000 -0.00111 -0.00111 2.02913 R7 2.59949 0.00565 0.00000 0.02232 0.02231 2.62180 R8 2.03834 -0.00257 0.00000 -0.00220 -0.00220 2.03614 R9 2.59939 -0.00041 0.00000 0.01714 0.01715 2.61654 R10 2.02919 -0.00029 0.00000 -0.00101 -0.00101 2.02817 R11 2.02568 0.00056 0.00000 0.00327 0.00327 2.02895 R12 4.16965 0.00511 0.00000 -0.18423 -0.18417 3.98548 R13 2.59939 -0.00041 0.00000 0.01714 0.01715 2.61654 R14 2.03834 -0.00257 0.00000 -0.00220 -0.00220 2.03614 R15 2.02919 -0.00029 0.00000 -0.00101 -0.00101 2.02817 R16 2.02568 0.00056 0.00000 0.00327 0.00327 2.02895 A1 2.01690 -0.00007 0.00000 -0.01220 -0.01277 2.00413 A2 1.70316 0.00315 0.00000 0.03239 0.03295 1.73611 A3 2.10704 -0.00077 0.00000 -0.00672 -0.00851 2.09853 A4 1.62294 -0.00228 0.00000 -0.01189 -0.01116 1.61178 A5 2.08310 -0.00027 0.00000 -0.01096 -0.01133 2.07177 A6 1.74772 0.00173 0.00000 0.04956 0.04787 1.79559 A7 1.70316 0.00315 0.00000 0.03239 0.03295 1.73611 A8 1.62294 -0.00228 0.00000 -0.01189 -0.01116 1.61178 A9 1.74772 0.00173 0.00000 0.04956 0.04787 1.79559 A10 2.01690 -0.00007 0.00000 -0.01220 -0.01277 2.00413 A11 2.10704 -0.00077 0.00000 -0.00672 -0.00851 2.09853 A12 2.08310 -0.00027 0.00000 -0.01096 -0.01133 2.07177 A13 2.05948 -0.00277 0.00000 -0.00732 -0.00718 2.05231 A14 2.09909 0.00581 0.00000 0.00921 0.00841 2.10749 A15 2.06235 -0.00329 0.00000 -0.01110 -0.01090 2.05145 A16 2.08630 -0.00027 0.00000 -0.01211 -0.01297 2.07334 A17 2.10707 -0.00041 0.00000 -0.00378 -0.00708 2.09999 A18 1.73933 0.00149 0.00000 0.05690 0.05530 1.79462 A19 2.02759 -0.00041 0.00000 -0.02081 -0.02180 2.00579 A20 1.60346 -0.00201 0.00000 -0.01047 -0.00975 1.59371 A21 1.69575 0.00333 0.00000 0.04878 0.04899 1.74474 A22 2.09909 0.00581 0.00000 0.00921 0.00841 2.10749 A23 2.05948 -0.00277 0.00000 -0.00732 -0.00718 2.05231 A24 2.06235 -0.00329 0.00000 -0.01110 -0.01090 2.05145 A25 1.73933 0.00149 0.00000 0.05690 0.05530 1.79462 A26 1.60346 -0.00201 0.00000 -0.01047 -0.00975 1.59371 A27 1.69575 0.00333 0.00000 0.04878 0.04899 1.74474 A28 2.08630 -0.00027 0.00000 -0.01211 -0.01297 2.07334 A29 2.10707 -0.00041 0.00000 -0.00378 -0.00708 2.09999 A30 2.02759 -0.00041 0.00000 -0.02081 -0.02180 2.00579 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.02952 0.00008 0.00000 0.01046 0.01101 -2.01851 D3 2.15005 0.00062 0.00000 0.01635 0.01738 2.16743 D4 2.02952 -0.00008 0.00000 -0.01046 -0.01101 2.01851 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.10361 0.00054 0.00000 0.00589 0.00637 -2.09724 D7 -2.15005 -0.00062 0.00000 -0.01635 -0.01738 -2.16743 D8 2.10361 -0.00054 0.00000 -0.00589 -0.00637 2.09724 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.10051 0.00043 0.00000 0.03584 0.03661 -3.06390 D11 -0.33729 -0.00104 0.00000 0.00653 0.00694 -0.33035 D12 0.46840 0.00341 0.00000 0.11844 0.11819 0.58659 D13 -3.05156 0.00194 0.00000 0.08913 0.08852 -2.96304 D14 -1.26439 0.00513 0.00000 0.10577 0.10618 -1.15821 D15 1.49883 0.00367 0.00000 0.07646 0.07651 1.57535 D16 -1.49883 -0.00367 0.00000 -0.07646 -0.07651 -1.57535 D17 1.26439 -0.00513 0.00000 -0.10577 -0.10618 1.15821 D18 0.33729 0.00104 0.00000 -0.00653 -0.00694 0.33035 D19 3.10051 -0.00043 0.00000 -0.03584 -0.03661 3.06390 D20 3.05156 -0.00194 0.00000 -0.08913 -0.08852 2.96304 D21 -0.46840 -0.00341 0.00000 -0.11844 -0.11819 -0.58659 D22 0.44588 0.00369 0.00000 0.12008 0.11972 0.56561 D23 -3.08141 0.00036 0.00000 0.00645 0.00731 -3.07410 D24 -1.25980 0.00523 0.00000 0.10156 0.10209 -1.15771 D25 -3.07469 0.00233 0.00000 0.09154 0.09086 -2.98383 D26 -0.31880 -0.00099 0.00000 -0.02210 -0.02155 -0.34035 D27 1.50281 0.00387 0.00000 0.07301 0.07323 1.57604 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.10121 -0.00050 0.00000 -0.00683 -0.00759 2.09361 D30 -2.14567 -0.00090 0.00000 -0.02469 -0.02640 -2.17207 D31 -2.10121 0.00050 0.00000 0.00683 0.00759 -2.09361 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.03631 -0.00040 0.00000 -0.01786 -0.01880 2.01751 D34 2.14567 0.00090 0.00000 0.02469 0.02640 2.17207 D35 -2.03631 0.00040 0.00000 0.01786 0.01880 -2.01751 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 1.25980 -0.00523 0.00000 -0.10156 -0.10209 1.15771 D38 -0.44588 -0.00369 0.00000 -0.12008 -0.11972 -0.56561 D39 3.08141 -0.00036 0.00000 -0.00645 -0.00731 3.07410 D40 -1.50281 -0.00387 0.00000 -0.07301 -0.07323 -1.57604 D41 3.07469 -0.00233 0.00000 -0.09154 -0.09086 2.98383 D42 0.31880 0.00099 0.00000 0.02210 0.02155 0.34035 Item Value Threshold Converged? Maximum Force 0.005812 0.000450 NO RMS Force 0.002448 0.000300 NO Maximum Displacement 0.204919 0.001800 NO RMS Displacement 0.049167 0.001200 NO Predicted change in Energy=-3.853544D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848787 0.381880 -0.524471 2 1 0 1.409081 -0.533758 -0.497837 3 1 0 0.151603 0.460374 -1.337338 4 6 0 -0.672557 -0.102874 0.847491 5 1 0 -0.367665 -1.099892 1.104449 6 1 0 -1.433328 -0.044641 0.091967 7 6 0 -0.582553 0.918107 1.782569 8 1 0 0.068369 0.765017 2.627449 9 6 0 -0.885665 2.224004 1.436288 10 1 0 -1.642990 2.400148 0.696473 11 1 0 -0.754468 3.017709 2.147338 12 6 0 1.385773 1.545285 0.007515 13 6 0 0.638463 2.709646 0.061816 14 1 0 2.203583 1.445371 0.701894 15 1 0 -0.083320 2.897114 -0.710051 16 1 0 1.038235 3.588927 0.530663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073793 0.000000 3 H 1.073770 1.809506 0.000000 4 C 2.105173 2.515707 2.402075 0.000000 5 H 2.515707 2.458588 2.943874 1.073793 0.000000 6 H 2.402075 2.943874 2.193162 1.073770 1.809506 7 C 2.767437 3.357792 3.237642 1.387398 2.139706 8 H 3.269624 3.640293 3.977345 2.114345 2.446945 9 C 3.200988 4.075777 3.446639 2.409660 3.380345 10 H 3.431190 4.398786 3.334618 2.688804 3.747423 11 H 4.081247 4.928571 4.416321 3.381471 4.265193 12 C 1.387398 2.139706 2.123402 2.767437 3.357792 13 C 2.409660 3.380345 2.693304 3.200988 4.075777 14 H 2.114345 2.446945 3.056028 3.269624 3.640293 15 H 2.688804 3.747423 2.527128 3.431190 4.398786 16 H 3.381471 4.265193 3.750118 4.081247 4.928571 6 7 8 9 10 6 H 0.000000 7 C 2.123402 0.000000 8 H 3.056028 1.077477 0.000000 9 C 2.693304 1.384614 2.111324 0.000000 10 H 2.527128 2.121457 3.054680 1.073263 0.000000 11 H 3.750118 2.137975 2.445851 1.073672 1.809934 12 C 3.237642 2.723689 3.034538 2.767939 3.221624 13 C 3.446639 2.767939 3.269413 2.109026 2.388223 14 H 3.977345 3.034538 2.954620 3.269413 3.963301 15 H 3.334618 3.221624 3.963301 2.388223 2.158207 16 H 4.416321 3.365636 3.648509 2.526769 2.937628 11 12 13 14 15 11 H 0.000000 12 C 3.365636 0.000000 13 C 2.526769 1.384614 0.000000 14 H 3.648509 1.077477 2.111324 0.000000 15 H 2.937628 2.121457 1.073263 3.054680 0.000000 16 H 2.480668 2.137975 1.073672 2.445851 1.809934 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183910 -1.205131 1.052586 2 1 0 -0.328260 -2.132216 1.229294 3 1 0 1.255035 -1.266263 1.096581 4 6 0 0.183910 -1.205131 -1.052586 5 1 0 -0.328260 -2.132216 -1.229294 6 1 0 1.255035 -1.266263 -1.096581 7 6 0 -0.427933 0.001054 -1.361844 8 1 0 -1.499205 0.002008 -1.477310 9 6 0 0.183910 1.204528 -1.054513 10 1 0 1.255415 1.260805 -1.079103 11 1 0 -0.322310 2.132958 -1.240334 12 6 0 -0.427933 0.001054 1.361844 13 6 0 0.183910 1.204528 1.054513 14 1 0 -1.499205 0.002008 1.477310 15 1 0 1.255415 1.260805 1.079103 16 1 0 -0.322310 2.132958 1.240334 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5216527 3.8747970 2.4349290 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9973566476 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.26D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "D:\Physical\Part 1 - Cope Rearrangement\boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.969516 0.000000 0.000000 0.245029 Ang= 28.37 deg. Initial guess 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") 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 symmetry-blocked form, NReq=5820854. 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) = -231.601670617 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001685102 0.002949871 0.004027203 2 1 0.001559411 0.001088897 -0.000947017 3 1 0.000884796 0.000246300 -0.001258789 4 6 0.002736637 0.003284927 0.003078920 5 1 -0.001323833 0.000170194 0.001653118 6 1 -0.001307054 -0.000452101 0.000717840 7 6 -0.005808703 0.000124513 -0.002407585 8 1 -0.002359512 -0.000380236 0.000314061 9 6 0.001417301 -0.004602040 0.002873892 10 1 -0.002169996 -0.000284716 0.001300422 11 1 -0.000561878 -0.000848396 0.000925628 12 6 -0.002050743 0.001321931 -0.005796546 13 6 0.004175594 -0.003723151 0.000386439 14 1 0.000527378 0.000539630 -0.002289363 15 1 0.001416249 0.000857988 -0.001933686 16 1 0.001179251 -0.000293611 -0.000644538 ------------------------------------------------------------------- Cartesian Forces: Max 0.005808703 RMS 0.002235002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007539222 RMS 0.001709250 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 --- -0.15036 0.00593 0.01421 0.01682 0.02017 Eigenvalues --- 0.02670 0.04128 0.04679 0.05243 0.06084 Eigenvalues --- 0.06204 0.06367 0.06578 0.06832 0.06979 Eigenvalues --- 0.07931 0.08140 0.08195 0.08252 0.08602 Eigenvalues --- 0.09430 0.09734 0.14766 0.14772 0.15812 Eigenvalues --- 0.17696 0.19126 0.30872 0.34341 0.34341 Eigenvalues --- 0.34341 0.34350 0.34535 0.34536 0.34536 Eigenvalues --- 0.34547 0.34598 0.38445 0.38636 0.40500 Eigenvalues --- 0.41019 0.502381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R12 R3 R9 R13 R7 1 0.60837 -0.57735 -0.18042 -0.18042 0.16173 R4 D11 D18 D39 D23 1 0.16173 -0.11556 0.11556 -0.11423 0.11423 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00766 0.00210 0.00237 -0.15036 2 R2 -0.00722 0.00035 0.00000 0.00593 3 R3 0.32339 -0.57735 0.00000 0.01421 4 R4 -0.04704 0.16173 -0.00316 0.01682 5 R5 -0.00766 0.00210 0.00000 0.02017 6 R6 -0.00722 0.00035 -0.00073 0.02670 7 R7 -0.04704 0.16173 0.00000 0.04128 8 R8 -0.00362 -0.00670 -0.00055 0.04679 9 R9 0.03052 -0.18042 0.00000 0.05243 10 R10 -0.00269 0.00205 0.00152 0.06084 11 R11 -0.00218 -0.00071 0.00000 0.06204 12 R12 -0.49843 0.60837 0.00000 0.06367 13 R13 0.03052 -0.18042 0.00000 0.06578 14 R14 -0.00362 -0.00670 -0.00334 0.06832 15 R15 -0.00269 0.00205 0.00173 0.06979 16 R16 -0.00218 -0.00071 0.00000 0.07931 17 A1 -0.00869 -0.00208 0.00182 0.08140 18 A2 -0.03716 0.00815 -0.00069 0.08195 19 A3 0.00748 -0.03173 0.00000 0.08252 20 A4 0.01908 0.01457 0.00000 0.08602 21 A5 0.00163 -0.03016 0.00219 0.09430 22 A6 0.01637 0.10536 0.00102 0.09734 23 A7 -0.03716 0.00815 0.00000 0.14766 24 A8 0.01908 0.01457 0.00000 0.14772 25 A9 0.01637 0.10536 0.00000 0.15812 26 A10 -0.00869 -0.00208 -0.00583 0.17696 27 A11 0.00748 -0.03173 0.00000 0.19126 28 A12 0.00163 -0.03016 0.00223 0.30872 29 A13 -0.01536 -0.00026 0.00078 0.34341 30 A14 -0.01801 0.01686 0.00000 0.34341 31 A15 -0.02384 -0.01881 0.00000 0.34341 32 A16 -0.01152 0.02474 -0.00048 0.34350 33 A17 -0.04234 0.02778 0.00065 0.34535 34 A18 0.17069 -0.09700 0.00000 0.34536 35 A19 -0.02016 0.00435 0.00000 0.34536 36 A20 -0.01080 -0.02871 0.00002 0.34547 37 A21 -0.01195 0.00898 0.00000 0.34598 38 A22 -0.01801 0.01686 0.00000 0.38445 39 A23 -0.01536 -0.00026 -0.00007 0.38636 40 A24 -0.02384 -0.01881 0.00000 0.40500 41 A25 0.17069 -0.09700 -0.00080 0.41019 42 A26 -0.01080 -0.02871 -0.01318 0.50238 43 A27 -0.01195 0.00898 0.000001000.00000 44 A28 -0.01152 0.02474 0.000001000.00000 45 A29 -0.04234 0.02778 0.000001000.00000 46 A30 -0.02016 0.00435 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 0.00964 -0.00188 0.000001000.00000 49 D3 -0.00052 0.00633 0.000001000.00000 50 D4 -0.00964 0.00188 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.01015 0.00821 0.000001000.00000 53 D7 0.00052 -0.00633 0.000001000.00000 54 D8 0.01015 -0.00821 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.25129 -0.10507 0.000001000.00000 57 D11 0.09127 -0.11556 0.000001000.00000 58 D12 0.25287 0.03453 0.000001000.00000 59 D13 0.09285 0.02404 0.000001000.00000 60 D14 0.21994 -0.03567 0.000001000.00000 61 D15 0.05992 -0.04616 0.000001000.00000 62 D16 -0.05992 0.04616 0.000001000.00000 63 D17 -0.21994 0.03567 0.000001000.00000 64 D18 -0.09127 0.11556 0.000001000.00000 65 D19 -0.25129 0.10507 0.000001000.00000 66 D20 -0.09285 -0.02404 0.000001000.00000 67 D21 -0.25287 -0.03453 0.000001000.00000 68 D22 0.22401 -0.01380 0.000001000.00000 69 D23 0.05346 0.11423 0.000001000.00000 70 D24 0.13953 0.06973 0.000001000.00000 71 D25 0.06598 -0.02011 0.000001000.00000 72 D26 -0.10457 0.10792 0.000001000.00000 73 D27 -0.01850 0.06341 0.000001000.00000 74 D28 0.00000 0.00000 0.000001000.00000 75 D29 0.01198 0.00246 0.000001000.00000 76 D30 -0.01214 0.00198 0.000001000.00000 77 D31 -0.01198 -0.00246 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.02412 -0.00048 0.000001000.00000 80 D34 0.01214 -0.00198 0.000001000.00000 81 D35 0.02412 0.00048 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.13953 -0.06973 0.000001000.00000 84 D38 -0.22401 0.01380 0.000001000.00000 85 D39 -0.05346 -0.11423 0.000001000.00000 86 D40 0.01850 -0.06341 0.000001000.00000 87 D41 -0.06598 0.02011 0.000001000.00000 88 D42 0.10457 -0.10792 0.000001000.00000 RFO step: Lambda0=3.732418842D-05 Lambda=-1.47423389D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01925995 RMS(Int)= 0.00034300 Iteration 2 RMS(Cart)= 0.00034773 RMS(Int)= 0.00023998 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00023998 ClnCor: largest displacement from symmetrization is 1.51D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02917 -0.00014 0.00000 -0.00008 -0.00008 2.02909 R2 2.02913 0.00040 0.00000 0.00158 0.00158 2.03071 R3 3.97820 0.00544 0.00000 0.00205 0.00206 3.98026 R4 2.62180 -0.00468 0.00000 -0.01036 -0.01035 2.61145 R5 2.02917 -0.00014 0.00000 -0.00008 -0.00008 2.02909 R6 2.02913 0.00040 0.00000 0.00158 0.00158 2.03071 R7 2.62180 -0.00468 0.00000 -0.01036 -0.01035 2.61145 R8 2.03614 -0.00113 0.00000 0.00171 0.00171 2.03785 R9 2.61654 -0.00472 0.00000 -0.00334 -0.00334 2.61320 R10 2.02817 0.00059 0.00000 0.00222 0.00222 2.03039 R11 2.02895 -0.00008 0.00000 0.00017 0.00017 2.02912 R12 3.98548 0.00754 0.00000 -0.02044 -0.02045 3.96503 R13 2.61654 -0.00472 0.00000 -0.00334 -0.00334 2.61320 R14 2.03614 -0.00113 0.00000 0.00171 0.00171 2.03785 R15 2.02817 0.00059 0.00000 0.00222 0.00222 2.03039 R16 2.02895 -0.00008 0.00000 0.00017 0.00017 2.02912 A1 2.00413 0.00019 0.00000 -0.00524 -0.00567 1.99847 A2 1.73611 0.00182 0.00000 0.01751 0.01762 1.75373 A3 2.09853 -0.00121 0.00000 -0.01316 -0.01359 2.08494 A4 1.61178 -0.00046 0.00000 0.01351 0.01352 1.62530 A5 2.07177 -0.00015 0.00000 -0.00466 -0.00506 2.06671 A6 1.79559 0.00106 0.00000 0.01642 0.01650 1.81209 A7 1.73611 0.00182 0.00000 0.01751 0.01762 1.75373 A8 1.61178 -0.00046 0.00000 0.01351 0.01352 1.62530 A9 1.79559 0.00106 0.00000 0.01642 0.01650 1.81209 A10 2.00413 0.00019 0.00000 -0.00524 -0.00567 1.99847 A11 2.09853 -0.00121 0.00000 -0.01316 -0.01359 2.08494 A12 2.07177 -0.00015 0.00000 -0.00466 -0.00506 2.06671 A13 2.05231 -0.00054 0.00000 0.00420 0.00417 2.05647 A14 2.10749 0.00044 0.00000 -0.01425 -0.01428 2.09322 A15 2.05145 -0.00010 0.00000 0.00523 0.00519 2.05664 A16 2.07334 -0.00031 0.00000 -0.00687 -0.00766 2.06568 A17 2.09999 -0.00093 0.00000 -0.01429 -0.01493 2.08506 A18 1.79462 0.00066 0.00000 0.02024 0.02030 1.81492 A19 2.00579 0.00011 0.00000 -0.00912 -0.00990 1.99589 A20 1.59371 0.00014 0.00000 0.02499 0.02503 1.61874 A21 1.74474 0.00158 0.00000 0.01840 0.01855 1.76329 A22 2.10749 0.00044 0.00000 -0.01425 -0.01428 2.09322 A23 2.05231 -0.00054 0.00000 0.00420 0.00417 2.05647 A24 2.05145 -0.00010 0.00000 0.00523 0.00519 2.05664 A25 1.79462 0.00066 0.00000 0.02024 0.02030 1.81492 A26 1.59371 0.00014 0.00000 0.02499 0.02503 1.61874 A27 1.74474 0.00158 0.00000 0.01840 0.01855 1.76329 A28 2.07334 -0.00031 0.00000 -0.00687 -0.00766 2.06568 A29 2.09999 -0.00093 0.00000 -0.01429 -0.01493 2.08506 A30 2.00579 0.00011 0.00000 -0.00912 -0.00990 1.99589 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.01851 -0.00032 0.00000 0.00039 0.00044 -2.01807 D3 2.16743 -0.00023 0.00000 -0.00161 -0.00155 2.16588 D4 2.01851 0.00032 0.00000 -0.00039 -0.00044 2.01807 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.09724 0.00010 0.00000 -0.00200 -0.00199 -2.09923 D7 -2.16743 0.00023 0.00000 0.00161 0.00155 -2.16588 D8 2.09724 -0.00010 0.00000 0.00200 0.00199 2.09923 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.06390 -0.00060 0.00000 0.00346 0.00361 -3.06029 D11 -0.33035 -0.00118 0.00000 -0.00821 -0.00805 -0.33840 D12 0.58659 0.00189 0.00000 0.05504 0.05493 0.64152 D13 -2.96304 0.00131 0.00000 0.04337 0.04327 -2.91978 D14 -1.15821 0.00185 0.00000 0.03076 0.03071 -1.12749 D15 1.57535 0.00128 0.00000 0.01909 0.01905 1.59440 D16 -1.57535 -0.00128 0.00000 -0.01909 -0.01905 -1.59440 D17 1.15821 -0.00185 0.00000 -0.03076 -0.03071 1.12749 D18 0.33035 0.00118 0.00000 0.00821 0.00805 0.33840 D19 3.06390 0.00060 0.00000 -0.00346 -0.00361 3.06029 D20 2.96304 -0.00131 0.00000 -0.04337 -0.04327 2.91978 D21 -0.58659 -0.00189 0.00000 -0.05504 -0.05493 -0.64152 D22 0.56561 0.00252 0.00000 0.06815 0.06794 0.63355 D23 -3.07410 0.00006 0.00000 -0.00189 -0.00164 -3.07574 D24 -1.15771 0.00207 0.00000 0.02877 0.02873 -1.12898 D25 -2.98383 0.00185 0.00000 0.05626 0.05604 -2.92779 D26 -0.34035 -0.00062 0.00000 -0.01378 -0.01354 -0.35389 D27 1.57604 0.00139 0.00000 0.01687 0.01683 1.59288 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.09361 -0.00018 0.00000 0.00296 0.00304 2.09665 D30 -2.17207 0.00014 0.00000 0.00080 0.00082 -2.17125 D31 -2.09361 0.00018 0.00000 -0.00296 -0.00304 -2.09665 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.01751 0.00032 0.00000 -0.00216 -0.00222 2.01529 D34 2.17207 -0.00014 0.00000 -0.00080 -0.00082 2.17125 D35 -2.01751 -0.00032 0.00000 0.00216 0.00222 -2.01529 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 1.15771 -0.00207 0.00000 -0.02877 -0.02873 1.12898 D38 -0.56561 -0.00252 0.00000 -0.06815 -0.06794 -0.63355 D39 3.07410 -0.00006 0.00000 0.00189 0.00164 3.07574 D40 -1.57604 -0.00139 0.00000 -0.01687 -0.01683 -1.59288 D41 2.98383 -0.00185 0.00000 -0.05626 -0.05604 2.92779 D42 0.34035 0.00062 0.00000 0.01378 0.01354 0.35389 Item Value Threshold Converged? Maximum Force 0.007539 0.000450 NO RMS Force 0.001709 0.000300 NO Maximum Displacement 0.072920 0.001800 NO RMS Displacement 0.019316 0.001200 NO Predicted change in Energy=-7.387358D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.849776 0.389738 -0.521433 2 1 0 1.423344 -0.517850 -0.505808 3 1 0 0.163340 0.469058 -1.344412 4 6 0 -0.672355 -0.095267 0.851237 5 1 0 -0.381103 -1.092810 1.121458 6 1 0 -1.443404 -0.042907 0.104563 7 6 0 -0.600344 0.912644 1.793909 8 1 0 0.029782 0.753057 2.654366 9 6 0 -0.880286 2.217510 1.431656 10 1 0 -1.657407 2.391313 0.710344 11 1 0 -0.763126 3.003008 2.154311 12 6 0 1.399065 1.549726 -0.009175 13 6 0 0.636022 2.700659 0.064236 14 1 0 2.234635 1.455601 0.666010 15 1 0 -0.066672 2.898177 -0.724194 16 1 0 1.050081 3.580760 0.519145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073751 0.000000 3 H 1.074607 1.806890 0.000000 4 C 2.106261 2.532213 2.416138 0.000000 5 H 2.532213 2.496919 2.969236 1.073751 0.000000 6 H 2.416138 2.969236 2.223345 1.074607 1.806890 7 C 2.781562 3.380877 3.260221 1.381919 2.126524 8 H 3.300014 3.680207 4.011075 2.112800 2.434309 9 C 3.185659 4.067269 3.442789 2.393544 3.362086 10 H 3.436502 4.408320 3.351449 2.678294 3.733240 11 H 4.073112 4.924767 4.418179 3.362372 4.241280 12 C 1.381919 2.126524 2.116062 2.781562 3.380877 13 C 2.393544 3.362086 2.681000 3.185659 4.067269 14 H 2.112800 2.434309 3.050464 3.300014 3.680207 15 H 2.678294 3.733240 2.517578 3.436502 4.408320 16 H 3.362372 4.241280 3.733878 4.073112 4.924767 6 7 8 9 10 6 H 0.000000 7 C 2.116062 0.000000 8 H 3.050464 1.078384 0.000000 9 C 2.681000 1.382848 2.113732 0.000000 10 H 2.517578 2.116119 3.051182 1.074437 0.000000 11 H 3.733878 2.127442 2.437424 1.073762 1.805256 12 C 3.260221 2.766698 3.099043 2.778015 3.250845 13 C 3.442789 2.778015 3.296886 2.098205 2.402700 14 H 4.011075 3.099043 3.050985 3.296886 4.003188 15 H 3.351449 3.250845 4.003188 2.402700 2.201193 16 H 4.418179 3.386409 3.687286 2.533268 2.963415 11 12 13 14 15 11 H 0.000000 12 C 3.386409 0.000000 13 C 2.533268 1.382848 0.000000 14 H 3.687286 1.078384 2.113732 0.000000 15 H 2.963415 2.116119 1.074437 3.051182 0.000000 16 H 2.509040 2.127442 1.073762 2.437424 1.805256 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.182307 -1.196701 1.053130 2 1 0 -0.329796 -2.120031 1.248460 3 1 0 1.253443 -1.260092 1.111672 4 6 0 0.182307 -1.196701 -1.053130 5 1 0 -0.329796 -2.120031 -1.248460 6 1 0 1.253443 -1.260092 -1.111672 7 6 0 -0.424606 0.000091 -1.383349 8 1 0 -1.493580 0.000044 -1.525492 9 6 0 0.182307 1.196840 -1.049102 10 1 0 1.253795 1.257462 -1.100596 11 1 0 -0.323906 2.121240 -1.254520 12 6 0 -0.424606 0.000091 1.383349 13 6 0 0.182307 1.196840 1.049102 14 1 0 -1.493580 0.000044 1.525492 15 1 0 1.253795 1.257462 1.100596 16 1 0 -0.323906 2.121240 1.254520 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5758861 3.8264151 2.4278043 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.9843940456 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.34D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "D:\Physical\Part 1 - Cope Rearrangement\boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000132 Ang= -0.02 deg. Initial guess 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") 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 symmetry-blocked form, NReq=5820854. 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) = -231.602219162 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.004595597 -0.001831712 -0.001845757 2 1 0.000260407 -0.000433398 -0.000461510 3 1 -0.001047734 -0.000393076 0.000731297 4 6 -0.001333487 -0.003720927 0.003501145 5 1 -0.000302063 -0.000612620 0.000045730 6 1 0.000866287 0.000216799 -0.000994784 7 6 0.001382659 0.000147859 -0.003048306 8 1 -0.002037113 0.000057105 -0.000705062 9 6 -0.001438622 0.002385442 0.003798446 10 1 0.000095012 0.000149333 -0.000433465 11 1 0.000109856 0.000530246 0.000232826 12 6 -0.002982067 -0.001242897 0.000887842 13 6 0.002848024 0.003751318 -0.000067289 14 1 -0.000592476 0.000517418 -0.002007848 15 1 -0.000462227 -0.000028223 0.000069058 16 1 0.000037946 0.000507333 0.000297676 ------------------------------------------------------------------- Cartesian Forces: Max 0.004595597 RMS 0.001692729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004964182 RMS 0.001210558 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 --- -0.15079 0.00586 0.00984 0.01386 0.02026 Eigenvalues --- 0.02887 0.04237 0.04541 0.05332 0.06089 Eigenvalues --- 0.06161 0.06475 0.06681 0.06939 0.07162 Eigenvalues --- 0.07903 0.08108 0.08258 0.08285 0.08601 Eigenvalues --- 0.09778 0.09935 0.14673 0.14673 0.16080 Eigenvalues --- 0.18398 0.19166 0.31060 0.34338 0.34341 Eigenvalues --- 0.34341 0.34354 0.34534 0.34536 0.34536 Eigenvalues --- 0.34553 0.34598 0.38530 0.39397 0.40507 Eigenvalues --- 0.41210 0.499841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R12 R3 R9 R13 R7 1 0.61106 -0.57643 -0.18225 -0.18225 0.15988 R4 D11 D18 D39 D23 1 0.15988 -0.11432 0.11432 -0.11291 0.11291 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00724 0.00164 -0.00035 -0.15079 2 R2 -0.00662 0.00020 0.00000 0.00586 3 R3 0.32124 -0.57643 0.00112 0.00984 4 R4 -0.04698 0.15988 0.00000 0.01386 5 R5 -0.00724 0.00164 0.00000 0.02026 6 R6 -0.00662 0.00020 0.00065 0.02887 7 R7 -0.04698 0.15988 0.00000 0.04237 8 R8 -0.00314 -0.00575 -0.00074 0.04541 9 R9 0.03000 -0.18225 0.00000 0.05332 10 R10 -0.00209 0.00172 -0.00067 0.06089 11 R11 -0.00187 -0.00122 0.00000 0.06161 12 R12 -0.48560 0.61106 0.00000 0.06475 13 R13 0.03000 -0.18225 0.00000 0.06681 14 R14 -0.00314 -0.00575 -0.00009 0.06939 15 R15 -0.00209 0.00172 0.00065 0.07162 16 R16 -0.00187 -0.00122 0.00000 0.07903 17 A1 -0.01103 -0.00351 -0.00005 0.08108 18 A2 -0.03341 0.00648 0.00000 0.08258 19 A3 0.00450 -0.03341 0.00068 0.08285 20 A4 0.02635 0.01573 0.00000 0.08601 21 A5 0.00047 -0.03276 -0.00118 0.09778 22 A6 0.01767 0.10469 -0.00006 0.09935 23 A7 -0.03341 0.00648 0.00000 0.14673 24 A8 0.02635 0.01573 -0.00004 0.14673 25 A9 0.01767 0.10469 0.00000 0.16080 26 A10 -0.01103 -0.00351 -0.00243 0.18398 27 A11 0.00450 -0.03341 0.00000 0.19166 28 A12 0.00047 -0.03276 0.00547 0.31060 29 A13 -0.01671 0.00192 0.00051 0.34338 30 A14 -0.01915 0.01190 0.00000 0.34341 31 A15 -0.02443 -0.01645 0.00000 0.34341 32 A16 -0.01737 0.02869 0.00036 0.34354 33 A17 -0.04849 0.03136 0.00018 0.34534 34 A18 0.16948 -0.09702 0.00000 0.34536 35 A19 -0.02330 0.00723 0.00000 0.34536 36 A20 -0.00239 -0.03026 0.00060 0.34553 37 A21 -0.00961 0.00576 0.00000 0.34598 38 A22 -0.01915 0.01190 0.00000 0.38530 39 A23 -0.01671 0.00192 0.00780 0.39397 40 A24 -0.02443 -0.01645 0.00000 0.40507 41 A25 0.16948 -0.09702 0.00498 0.41210 42 A26 -0.00239 -0.03026 -0.00129 0.49984 43 A27 -0.00961 0.00576 0.000001000.00000 44 A28 -0.01737 0.02869 0.000001000.00000 45 A29 -0.04849 0.03136 0.000001000.00000 46 A30 -0.02330 0.00723 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 0.01023 -0.00099 0.000001000.00000 49 D3 -0.00226 0.00678 0.000001000.00000 50 D4 -0.01023 0.00099 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.01249 0.00777 0.000001000.00000 53 D7 0.00226 -0.00678 0.000001000.00000 54 D8 0.01249 -0.00777 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.24631 -0.10349 0.000001000.00000 57 D11 0.08424 -0.11432 0.000001000.00000 58 D12 0.26144 0.03153 0.000001000.00000 59 D13 0.09937 0.02070 0.000001000.00000 60 D14 0.21922 -0.03838 0.000001000.00000 61 D15 0.05716 -0.04922 0.000001000.00000 62 D16 -0.05716 0.04922 0.000001000.00000 63 D17 -0.21922 0.03838 0.000001000.00000 64 D18 -0.08424 0.11432 0.000001000.00000 65 D19 -0.24631 0.10349 0.000001000.00000 66 D20 -0.09937 -0.02070 0.000001000.00000 67 D21 -0.26144 -0.03153 0.000001000.00000 68 D22 0.23230 -0.01677 0.000001000.00000 69 D23 0.05620 0.11291 0.000001000.00000 70 D24 0.14001 0.06703 0.000001000.00000 71 D25 0.07204 -0.02327 0.000001000.00000 72 D26 -0.10407 0.10640 0.000001000.00000 73 D27 -0.02026 0.06052 0.000001000.00000 74 D28 0.00000 0.00000 0.000001000.00000 75 D29 0.01491 0.00116 0.000001000.00000 76 D30 -0.01104 0.00222 0.000001000.00000 77 D31 -0.01491 -0.00116 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.02596 0.00106 0.000001000.00000 80 D34 0.01104 -0.00222 0.000001000.00000 81 D35 0.02596 -0.00106 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.14001 -0.06703 0.000001000.00000 84 D38 -0.23230 0.01677 0.000001000.00000 85 D39 -0.05620 -0.11291 0.000001000.00000 86 D40 0.02026 -0.06052 0.000001000.00000 87 D41 -0.07204 0.02327 0.000001000.00000 88 D42 0.10407 -0.10640 0.000001000.00000 RFO step: Lambda0=8.102601291D-07 Lambda=-5.27621098D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01538672 RMS(Int)= 0.00015728 Iteration 2 RMS(Cart)= 0.00015969 RMS(Int)= 0.00004021 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004021 ClnCor: largest displacement from symmetrization is 1.74D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02909 0.00050 0.00000 0.00195 0.00195 2.03104 R2 2.03071 0.00008 0.00000 0.00065 0.00065 2.03136 R3 3.98026 0.00215 0.00000 -0.02686 -0.02686 3.95340 R4 2.61145 0.00182 0.00000 0.00759 0.00759 2.61904 R5 2.02909 0.00050 0.00000 0.00195 0.00195 2.03104 R6 2.03071 0.00008 0.00000 0.00065 0.00065 2.03136 R7 2.61145 0.00182 0.00000 0.00759 0.00759 2.61904 R8 2.03785 -0.00176 0.00000 -0.00370 -0.00370 2.03415 R9 2.61320 0.00257 0.00000 0.00748 0.00748 2.62068 R10 2.03039 0.00025 0.00000 0.00143 0.00143 2.03182 R11 2.02912 0.00056 0.00000 0.00218 0.00218 2.03130 R12 3.96503 0.00153 0.00000 -0.02627 -0.02627 3.93876 R13 2.61320 0.00257 0.00000 0.00748 0.00748 2.62068 R14 2.03785 -0.00176 0.00000 -0.00370 -0.00370 2.03415 R15 2.03039 0.00025 0.00000 0.00143 0.00143 2.03182 R16 2.02912 0.00056 0.00000 0.00218 0.00218 2.03130 A1 1.99847 -0.00014 0.00000 -0.00366 -0.00362 1.99485 A2 1.75373 0.00113 0.00000 0.01404 0.01407 1.76779 A3 2.08494 0.00021 0.00000 0.00120 0.00115 2.08609 A4 1.62530 -0.00112 0.00000 -0.01127 -0.01124 1.61406 A5 2.06671 0.00042 0.00000 -0.00046 -0.00046 2.06624 A6 1.81209 -0.00094 0.00000 0.00181 0.00169 1.81378 A7 1.75373 0.00113 0.00000 0.01404 0.01407 1.76779 A8 1.62530 -0.00112 0.00000 -0.01127 -0.01124 1.61406 A9 1.81209 -0.00094 0.00000 0.00181 0.00169 1.81378 A10 1.99847 -0.00014 0.00000 -0.00366 -0.00362 1.99485 A11 2.08494 0.00021 0.00000 0.00120 0.00115 2.08609 A12 2.06671 0.00042 0.00000 -0.00046 -0.00046 2.06624 A13 2.05647 -0.00233 0.00000 -0.00564 -0.00567 2.05080 A14 2.09322 0.00496 0.00000 0.02009 0.01998 2.11319 A15 2.05664 -0.00226 0.00000 -0.00759 -0.00764 2.04900 A16 2.06568 0.00015 0.00000 -0.00143 -0.00145 2.06422 A17 2.08506 0.00025 0.00000 -0.00205 -0.00208 2.08298 A18 1.81492 -0.00089 0.00000 0.00169 0.00158 1.81651 A19 1.99589 -0.00007 0.00000 -0.00560 -0.00567 1.99021 A20 1.61874 -0.00056 0.00000 0.00515 0.00518 1.62392 A21 1.76329 0.00083 0.00000 0.00972 0.00978 1.77307 A22 2.09322 0.00496 0.00000 0.02009 0.01998 2.11319 A23 2.05647 -0.00233 0.00000 -0.00564 -0.00567 2.05080 A24 2.05664 -0.00226 0.00000 -0.00759 -0.00764 2.04900 A25 1.81492 -0.00089 0.00000 0.00169 0.00158 1.81651 A26 1.61874 -0.00056 0.00000 0.00515 0.00518 1.62392 A27 1.76329 0.00083 0.00000 0.00972 0.00978 1.77307 A28 2.06568 0.00015 0.00000 -0.00143 -0.00145 2.06422 A29 2.08506 0.00025 0.00000 -0.00205 -0.00208 2.08298 A30 1.99589 -0.00007 0.00000 -0.00560 -0.00567 1.99021 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.01807 0.00024 0.00000 0.00428 0.00433 -2.01374 D3 2.16588 0.00034 0.00000 0.00796 0.00801 2.17389 D4 2.01807 -0.00024 0.00000 -0.00428 -0.00433 2.01374 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.09923 0.00010 0.00000 0.00368 0.00368 -2.09555 D7 -2.16588 -0.00034 0.00000 -0.00796 -0.00801 -2.17389 D8 2.09923 -0.00010 0.00000 -0.00368 -0.00368 2.09555 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.06029 0.00002 0.00000 -0.00480 -0.00477 -3.06507 D11 -0.33840 0.00040 0.00000 0.01100 0.01102 -0.32739 D12 0.64152 -0.00087 0.00000 0.00198 0.00198 0.64349 D13 -2.91978 -0.00050 0.00000 0.01777 0.01776 -2.90201 D14 -1.12749 0.00087 0.00000 0.01449 0.01452 -1.11297 D15 1.59440 0.00125 0.00000 0.03029 0.03031 1.62471 D16 -1.59440 -0.00125 0.00000 -0.03029 -0.03031 -1.62471 D17 1.12749 -0.00087 0.00000 -0.01449 -0.01452 1.11297 D18 0.33840 -0.00040 0.00000 -0.01100 -0.01102 0.32739 D19 3.06029 -0.00002 0.00000 0.00480 0.00477 3.06507 D20 2.91978 0.00050 0.00000 -0.01777 -0.01776 2.90201 D21 -0.64152 0.00087 0.00000 -0.00198 -0.00198 -0.64349 D22 0.63355 -0.00028 0.00000 0.02124 0.02123 0.65477 D23 -3.07574 0.00032 0.00000 0.00226 0.00231 -3.07343 D24 -1.12898 0.00085 0.00000 0.01460 0.01463 -1.11435 D25 -2.92779 0.00008 0.00000 0.03749 0.03745 -2.89033 D26 -0.35389 0.00068 0.00000 0.01852 0.01854 -0.33535 D27 1.59288 0.00122 0.00000 0.03085 0.03085 1.62373 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.09665 -0.00020 0.00000 0.00046 0.00045 2.09710 D30 -2.17125 -0.00028 0.00000 -0.00265 -0.00265 -2.17390 D31 -2.09665 0.00020 0.00000 -0.00046 -0.00045 -2.09710 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.01529 -0.00009 0.00000 -0.00312 -0.00310 2.01219 D34 2.17125 0.00028 0.00000 0.00265 0.00265 2.17390 D35 -2.01529 0.00009 0.00000 0.00312 0.00310 -2.01219 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 1.12898 -0.00085 0.00000 -0.01460 -0.01463 1.11435 D38 -0.63355 0.00028 0.00000 -0.02124 -0.02123 -0.65477 D39 3.07574 -0.00032 0.00000 -0.00226 -0.00231 3.07343 D40 -1.59288 -0.00122 0.00000 -0.03085 -0.03085 -1.62373 D41 2.92779 -0.00008 0.00000 -0.03749 -0.03745 2.89033 D42 0.35389 -0.00068 0.00000 -0.01852 -0.01854 0.33535 Item Value Threshold Converged? Maximum Force 0.004964 0.000450 NO RMS Force 0.001211 0.000300 NO Maximum Displacement 0.053939 0.001800 NO RMS Displacement 0.015342 0.001200 NO Predicted change in Energy=-2.675123D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.848058 0.377160 -0.516878 2 1 0 1.434687 -0.523358 -0.507342 3 1 0 0.153601 0.443994 -1.334667 4 6 0 -0.663802 -0.104572 0.846531 5 1 0 -0.381219 -1.101970 1.130259 6 1 0 -1.425449 -0.059147 0.089334 7 6 0 -0.604813 0.914718 1.783754 8 1 0 0.001238 0.751437 2.658242 9 6 0 -0.874978 2.228335 1.430701 10 1 0 -1.657048 2.413142 0.716383 11 1 0 -0.759711 3.005388 2.164421 12 6 0 1.389008 1.550019 -0.014291 13 6 0 0.631284 2.708283 0.072341 14 1 0 2.240096 1.464816 0.639221 15 1 0 -0.068265 2.919385 -0.716395 16 1 0 1.058660 3.584785 0.524598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074783 0.000000 3 H 1.074950 1.805940 0.000000 4 C 2.092049 2.532195 2.393051 0.000000 5 H 2.532195 2.512776 2.958360 1.074783 0.000000 6 H 2.393051 2.958360 2.185024 1.074950 1.805940 7 C 2.773574 3.387734 3.243659 1.385936 2.131684 8 H 3.307352 3.701460 4.007625 2.111239 2.432309 9 C 3.191985 4.081958 3.448059 2.414188 3.380088 10 H 3.455678 4.436143 3.370876 2.709679 3.762319 11 H 4.084344 4.940218 4.431534 3.379036 4.252427 12 C 1.385936 2.131684 2.119650 2.773574 3.387734 13 C 2.414188 3.380088 2.708294 3.191985 4.081958 14 H 2.111239 2.432309 3.048241 3.307352 3.701460 15 H 2.709679 3.762319 2.561063 3.455678 4.436143 16 H 3.379036 4.252427 3.760394 4.084344 4.940218 6 7 8 9 10 6 H 0.000000 7 C 2.119650 0.000000 8 H 3.048241 1.076424 0.000000 9 C 2.708294 1.386805 2.110886 0.000000 10 H 2.561063 2.119377 3.046637 1.075191 0.000000 11 H 3.760394 2.130681 2.429650 1.074915 1.803547 12 C 3.243659 2.758966 3.115457 2.770153 3.249203 13 C 3.448059 2.770153 3.303497 2.084302 2.395487 14 H 4.007625 3.115457 3.098038 3.303497 4.011609 15 H 3.370876 3.249203 4.011609 2.395487 2.198492 16 H 4.431534 3.388492 3.701140 2.529810 2.963882 11 12 13 14 15 11 H 0.000000 12 C 3.388492 0.000000 13 C 2.529810 1.386805 0.000000 14 H 3.701140 1.076424 2.110886 0.000000 15 H 2.963882 2.119377 1.075191 3.046637 0.000000 16 H 2.516187 2.130681 1.074915 2.429650 1.803547 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.372570 -1.162047 1.046025 2 1 0 -1.240624 -1.759866 1.256388 3 1 0 0.556872 -1.700094 1.092512 4 6 0 -0.372570 -1.162047 -1.046025 5 1 0 -1.240624 -1.759866 -1.256388 6 1 0 0.556872 -1.700094 -1.092512 7 6 0 -0.372570 0.183175 -1.379483 8 1 0 -1.325963 0.653267 -1.549019 9 6 0 0.692871 1.004315 -1.042151 10 1 0 1.686788 0.598229 -1.099246 11 1 0 0.636545 2.055808 -1.258093 12 6 0 -0.372570 0.183175 1.379483 13 6 0 0.692871 1.004315 1.042151 14 1 0 -1.325963 0.653267 1.549019 15 1 0 1.686788 0.598229 1.099246 16 1 0 0.636545 2.055808 1.258093 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5288086 3.8618376 2.4201457 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7781315405 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "D:\Physical\Part 1 - Cope Rearrangement\boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974051 0.000000 0.000000 0.226331 Ang= 26.16 deg. Initial guess 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") 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 symmetry-blocked form, NReq=5820854. 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) = -231.602343184 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.004764388 0.003891684 -0.002158442 2 1 0.000088725 0.000497852 0.000255267 3 1 -0.000375578 -0.000081656 0.000532318 4 6 -0.003540364 0.001245497 0.005330857 5 1 0.000070805 0.000492142 0.000271427 6 1 0.000545303 0.000211769 -0.000298140 7 6 -0.001202728 -0.001345951 -0.001994412 8 1 0.000003618 -0.000144012 -0.000080960 9 6 -0.002486966 -0.001736059 0.002343088 10 1 0.000751002 0.000011401 -0.000649187 11 1 0.000438382 -0.000462092 -0.000034014 12 6 -0.001377142 -0.001401525 -0.001837124 13 6 0.002895514 -0.000021011 -0.002510880 14 1 -0.000028491 -0.000154243 -0.000052003 15 1 -0.000648712 -0.000434597 0.000613088 16 1 0.000102244 -0.000569198 0.000269119 ------------------------------------------------------------------- Cartesian Forces: Max 0.005330857 RMS 0.001665833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004767227 RMS 0.000910688 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 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.15189 0.00590 0.01015 0.01378 0.02007 Eigenvalues --- 0.02998 0.04170 0.04485 0.05325 0.06129 Eigenvalues --- 0.06172 0.06484 0.06720 0.07085 0.07203 Eigenvalues --- 0.07869 0.08182 0.08267 0.08291 0.08645 Eigenvalues --- 0.09828 0.09992 0.14808 0.14812 0.16101 Eigenvalues --- 0.19262 0.19311 0.30881 0.34341 0.34341 Eigenvalues --- 0.34341 0.34361 0.34536 0.34536 0.34537 Eigenvalues --- 0.34564 0.34598 0.38477 0.39605 0.40560 Eigenvalues --- 0.41177 0.507751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R12 R3 R13 R9 R7 1 0.62606 -0.56115 -0.18285 -0.18285 0.15954 R4 D11 D18 D39 D23 1 0.15954 -0.11873 0.11873 -0.10903 0.10903 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00690 0.00128 -0.00153 -0.15189 2 R2 -0.00645 -0.00001 0.00000 0.00590 3 R3 0.31791 -0.56115 -0.00012 0.01015 4 R4 -0.04556 0.15954 0.00000 0.01378 5 R5 -0.00690 0.00128 0.00000 0.02007 6 R6 -0.00645 -0.00001 -0.00082 0.02998 7 R7 -0.04556 0.15954 0.00000 0.04170 8 R8 -0.00353 -0.00538 -0.00047 0.04485 9 R9 0.03072 -0.18285 0.00000 0.05325 10 R10 -0.00184 0.00108 0.00056 0.06129 11 R11 -0.00153 -0.00174 0.00000 0.06172 12 R12 -0.48552 0.62606 0.00000 0.06484 13 R13 0.03072 -0.18285 0.00000 0.06720 14 R14 -0.00353 -0.00538 0.00054 0.07085 15 R15 -0.00184 0.00108 -0.00054 0.07203 16 R16 -0.00153 -0.00174 0.00000 0.07869 17 A1 -0.01216 -0.00127 -0.00074 0.08182 18 A2 -0.03095 -0.00240 0.00000 0.08267 19 A3 0.00476 -0.03218 0.00051 0.08291 20 A4 0.02759 0.02013 0.00000 0.08645 21 A5 0.00042 -0.03131 0.00042 0.09828 22 A6 0.01570 0.09909 0.00061 0.09992 23 A7 -0.03095 -0.00240 0.00000 0.14808 24 A8 0.02759 0.02013 0.00014 0.14812 25 A9 0.01570 0.09909 0.00000 0.16101 26 A10 -0.01216 -0.00127 0.00379 0.19262 27 A11 0.00476 -0.03218 0.00000 0.19311 28 A12 0.00042 -0.03131 0.00101 0.30881 29 A13 -0.01644 0.00262 0.00000 0.34341 30 A14 -0.01652 0.00762 0.00000 0.34341 31 A15 -0.02378 -0.01547 -0.00009 0.34341 32 A16 -0.01837 0.03080 -0.00036 0.34361 33 A17 -0.04975 0.03591 0.00000 0.34536 34 A18 0.16648 -0.10182 0.00000 0.34536 35 A19 -0.02458 0.01191 -0.00015 0.34537 36 A20 -0.00087 -0.03415 -0.00040 0.34564 37 A21 -0.00682 -0.00180 0.00000 0.34598 38 A22 -0.01652 0.00762 0.00000 0.38477 39 A23 -0.01644 0.00262 0.00094 0.39605 40 A24 -0.02378 -0.01547 0.00000 0.40560 41 A25 0.16648 -0.10182 0.00055 0.41177 42 A26 -0.00087 -0.03415 -0.00711 0.50775 43 A27 -0.00682 -0.00180 0.000001000.00000 44 A28 -0.01837 0.03080 0.000001000.00000 45 A29 -0.04975 0.03591 0.000001000.00000 46 A30 -0.02458 0.01191 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 0.01028 -0.00321 0.000001000.00000 49 D3 -0.00180 0.00416 0.000001000.00000 50 D4 -0.01028 0.00321 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.01207 0.00737 0.000001000.00000 53 D7 0.00180 -0.00416 0.000001000.00000 54 D8 0.01207 -0.00737 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.24477 -0.10080 0.000001000.00000 57 D11 0.08366 -0.11873 0.000001000.00000 58 D12 0.26190 0.02260 0.000001000.00000 59 D13 0.10079 0.00467 0.000001000.00000 60 D14 0.21955 -0.04939 0.000001000.00000 61 D15 0.05843 -0.06732 0.000001000.00000 62 D16 -0.05843 0.06732 0.000001000.00000 63 D17 -0.21955 0.04939 0.000001000.00000 64 D18 -0.08366 0.11873 0.000001000.00000 65 D19 -0.24477 0.10080 0.000001000.00000 66 D20 -0.10079 -0.00467 0.000001000.00000 67 D21 -0.26190 -0.02260 0.000001000.00000 68 D22 0.23521 -0.03803 0.000001000.00000 69 D23 0.05846 0.10903 0.000001000.00000 70 D24 0.14322 0.05246 0.000001000.00000 71 D25 0.07589 -0.05193 0.000001000.00000 72 D26 -0.10087 0.09513 0.000001000.00000 73 D27 -0.01611 0.03856 0.000001000.00000 74 D28 0.00000 0.00000 0.000001000.00000 75 D29 0.01490 0.00033 0.000001000.00000 76 D30 -0.01176 0.00374 0.000001000.00000 77 D31 -0.01490 -0.00033 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.02666 0.00341 0.000001000.00000 80 D34 0.01176 -0.00374 0.000001000.00000 81 D35 0.02666 -0.00341 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.14322 -0.05246 0.000001000.00000 84 D38 -0.23521 0.03803 0.000001000.00000 85 D39 -0.05846 -0.10903 0.000001000.00000 86 D40 0.01611 -0.03856 0.000001000.00000 87 D41 -0.07589 0.05193 0.000001000.00000 88 D42 0.10087 -0.09513 0.000001000.00000 RFO step: Lambda0=1.538644155D-05 Lambda=-2.38505899D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00458803 RMS(Int)= 0.00001479 Iteration 2 RMS(Cart)= 0.00001346 RMS(Int)= 0.00000923 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000923 ClnCor: largest displacement from symmetrization is 9.30D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03104 -0.00037 0.00000 -0.00094 -0.00094 2.03010 R2 2.03136 -0.00017 0.00000 -0.00042 -0.00042 2.03094 R3 3.95340 0.00477 0.00000 0.01751 0.01752 3.97092 R4 2.61904 -0.00375 0.00000 -0.00406 -0.00406 2.61498 R5 2.03104 -0.00037 0.00000 -0.00094 -0.00094 2.03010 R6 2.03136 -0.00017 0.00000 -0.00042 -0.00042 2.03094 R7 2.61904 -0.00375 0.00000 -0.00406 -0.00406 2.61498 R8 2.03415 -0.00004 0.00000 0.00159 0.00159 2.03573 R9 2.62068 -0.00158 0.00000 -0.00410 -0.00410 2.61658 R10 2.03182 -0.00011 0.00000 -0.00039 -0.00039 2.03143 R11 2.03130 -0.00031 0.00000 -0.00091 -0.00091 2.03038 R12 3.93876 0.00273 0.00000 0.02478 0.02478 3.96354 R13 2.62068 -0.00158 0.00000 -0.00410 -0.00410 2.61658 R14 2.03415 -0.00004 0.00000 0.00159 0.00159 2.03573 R15 2.03182 -0.00011 0.00000 -0.00039 -0.00039 2.03143 R16 2.03130 -0.00031 0.00000 -0.00091 -0.00091 2.03038 A1 1.99485 0.00023 0.00000 0.00177 0.00176 1.99661 A2 1.76779 0.00031 0.00000 -0.00305 -0.00305 1.76474 A3 2.08609 -0.00035 0.00000 -0.00020 -0.00020 2.08589 A4 1.61406 -0.00082 0.00000 -0.00205 -0.00204 1.61201 A5 2.06624 0.00023 0.00000 0.00124 0.00124 2.06748 A6 1.81378 0.00032 0.00000 0.00001 0.00000 1.81379 A7 1.76779 0.00031 0.00000 -0.00305 -0.00305 1.76474 A8 1.61406 -0.00082 0.00000 -0.00205 -0.00204 1.61201 A9 1.81378 0.00032 0.00000 0.00001 0.00000 1.81379 A10 1.99485 0.00023 0.00000 0.00177 0.00176 1.99661 A11 2.08609 -0.00035 0.00000 -0.00020 -0.00020 2.08589 A12 2.06624 0.00023 0.00000 0.00124 0.00124 2.06748 A13 2.05080 0.00002 0.00000 0.00327 0.00327 2.05407 A14 2.11319 -0.00042 0.00000 -0.00575 -0.00576 2.10744 A15 2.04900 0.00028 0.00000 0.00345 0.00346 2.05246 A16 2.06422 0.00024 0.00000 0.00367 0.00365 2.06788 A17 2.08298 -0.00032 0.00000 0.00003 0.00001 2.08299 A18 1.81651 0.00051 0.00000 -0.00141 -0.00142 1.81509 A19 1.99021 0.00034 0.00000 0.00358 0.00354 1.99375 A20 1.62392 -0.00100 0.00000 -0.00475 -0.00475 1.61917 A21 1.77307 0.00001 0.00000 -0.00662 -0.00662 1.76645 A22 2.11319 -0.00042 0.00000 -0.00575 -0.00576 2.10744 A23 2.05080 0.00002 0.00000 0.00327 0.00327 2.05407 A24 2.04900 0.00028 0.00000 0.00345 0.00346 2.05246 A25 1.81651 0.00051 0.00000 -0.00141 -0.00142 1.81509 A26 1.62392 -0.00100 0.00000 -0.00475 -0.00475 1.61917 A27 1.77307 0.00001 0.00000 -0.00662 -0.00662 1.76645 A28 2.06422 0.00024 0.00000 0.00367 0.00365 2.06788 A29 2.08298 -0.00032 0.00000 0.00003 0.00001 2.08299 A30 1.99021 0.00034 0.00000 0.00358 0.00354 1.99375 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.01374 -0.00008 0.00000 -0.00089 -0.00089 -2.01464 D3 2.17389 -0.00012 0.00000 -0.00155 -0.00156 2.17233 D4 2.01374 0.00008 0.00000 0.00089 0.00089 2.01464 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.09555 -0.00004 0.00000 -0.00067 -0.00066 -2.09621 D7 -2.17389 0.00012 0.00000 0.00155 0.00156 -2.17233 D8 2.09555 0.00004 0.00000 0.00067 0.00066 2.09621 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.06507 0.00024 0.00000 -0.00121 -0.00120 -3.06627 D11 -0.32739 -0.00001 0.00000 0.00233 0.00233 -0.32506 D12 0.64349 -0.00003 0.00000 -0.00711 -0.00711 0.63638 D13 -2.90201 -0.00028 0.00000 -0.00357 -0.00357 -2.90559 D14 -1.11297 0.00068 0.00000 -0.00512 -0.00512 -1.11809 D15 1.62471 0.00042 0.00000 -0.00158 -0.00158 1.62313 D16 -1.62471 -0.00042 0.00000 0.00158 0.00158 -1.62313 D17 1.11297 -0.00068 0.00000 0.00512 0.00512 1.11809 D18 0.32739 0.00001 0.00000 -0.00233 -0.00233 0.32506 D19 3.06507 -0.00024 0.00000 0.00121 0.00120 3.06627 D20 2.90201 0.00028 0.00000 0.00357 0.00357 2.90559 D21 -0.64349 0.00003 0.00000 0.00711 0.00711 -0.63638 D22 0.65477 -0.00022 0.00000 -0.00959 -0.00960 0.64518 D23 -3.07343 0.00036 0.00000 0.00486 0.00488 -3.06855 D24 -1.11435 0.00058 0.00000 -0.00441 -0.00440 -1.11875 D25 -2.89033 -0.00053 0.00000 -0.00609 -0.00610 -2.89644 D26 -0.33535 0.00005 0.00000 0.00836 0.00837 -0.32698 D27 1.62373 0.00027 0.00000 -0.00091 -0.00091 1.62282 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.09710 0.00004 0.00000 0.00204 0.00203 2.09913 D30 -2.17390 0.00014 0.00000 0.00351 0.00351 -2.17039 D31 -2.09710 -0.00004 0.00000 -0.00204 -0.00203 -2.09913 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.01219 0.00010 0.00000 0.00147 0.00147 2.01366 D34 2.17390 -0.00014 0.00000 -0.00351 -0.00351 2.17039 D35 -2.01219 -0.00010 0.00000 -0.00147 -0.00147 -2.01366 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 1.11435 -0.00058 0.00000 0.00441 0.00440 1.11875 D38 -0.65477 0.00022 0.00000 0.00959 0.00960 -0.64518 D39 3.07343 -0.00036 0.00000 -0.00486 -0.00488 3.06855 D40 -1.62373 -0.00027 0.00000 0.00091 0.00091 -1.62282 D41 2.89033 0.00053 0.00000 0.00609 0.00610 2.89644 D42 0.33535 -0.00005 0.00000 -0.00836 -0.00837 0.32698 Item Value Threshold Converged? Maximum Force 0.004767 0.000450 NO RMS Force 0.000911 0.000300 NO Maximum Displacement 0.013253 0.001800 NO RMS Displacement 0.004591 0.001200 NO Predicted change in Energy=-1.118095D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.850846 0.381867 -0.519235 2 1 0 1.434083 -0.520251 -0.508944 3 1 0 0.154495 0.451007 -1.334928 4 6 0 -0.667712 -0.101999 0.850215 5 1 0 -0.383735 -1.099472 1.130381 6 1 0 -1.428069 -0.053254 0.092243 7 6 0 -0.605861 0.913295 1.788413 8 1 0 0.001308 0.750216 2.663197 9 6 0 -0.880218 2.223145 1.433118 10 1 0 -1.658547 2.407173 0.714832 11 1 0 -0.759901 3.002825 2.162519 12 6 0 1.393916 1.550494 -0.015004 13 6 0 0.635520 2.706112 0.066212 14 1 0 2.245166 1.465189 0.639666 15 1 0 -0.067672 2.914081 -0.719833 16 1 0 1.057729 3.581987 0.523363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074285 0.000000 3 H 1.074728 1.806360 0.000000 4 C 2.101319 2.537674 2.399311 0.000000 5 H 2.537674 2.515421 2.961659 1.074285 0.000000 6 H 2.399311 2.961659 2.189887 1.074728 1.806360 7 C 2.780225 3.390320 3.247632 1.383786 2.129220 8 H 3.314403 3.705321 4.012231 2.112052 2.432926 9 C 3.193520 4.080908 3.445748 2.406497 3.373118 10 H 3.452802 4.430779 3.363811 2.701115 3.754249 11 H 4.081144 4.935823 4.424933 3.372029 4.246841 12 C 1.383786 2.129220 2.118309 2.780225 3.390320 13 C 2.406497 3.373118 2.698162 3.193520 4.080908 14 H 2.112052 2.432926 3.049342 3.314403 3.705321 15 H 2.701115 3.754249 2.548418 3.452802 4.430779 16 H 3.372029 4.246841 3.751281 4.081144 4.935823 6 7 8 9 10 6 H 0.000000 7 C 2.118309 0.000000 8 H 3.049342 1.077263 0.000000 9 C 2.698162 1.384635 2.111801 0.000000 10 H 2.548418 2.119527 3.049057 1.074987 0.000000 11 H 3.751281 2.128338 2.429890 1.074432 1.805038 12 C 3.247632 2.767209 3.122909 2.778705 3.253320 13 C 3.445748 2.778705 3.312414 2.097415 2.402669 14 H 4.012231 3.122909 3.104957 3.312414 4.016461 15 H 3.363811 3.253320 4.016461 2.402669 2.201387 16 H 4.424933 3.389661 3.703220 2.535694 2.965638 11 12 13 14 15 11 H 0.000000 12 C 3.389661 0.000000 13 C 2.535694 1.384635 0.000000 14 H 3.703220 1.077263 2.111801 0.000000 15 H 2.965638 2.119527 1.074987 3.049057 0.000000 16 H 2.515162 2.128338 1.074432 2.429890 1.805038 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.374249 -1.157640 1.050659 2 1 0 -1.243354 -1.754192 1.257710 3 1 0 0.554724 -1.696239 1.094944 4 6 0 -0.374249 -1.157640 -1.050659 5 1 0 -1.243354 -1.754192 -1.257710 6 1 0 0.554724 -1.696239 -1.094944 7 6 0 -0.374249 0.185494 -1.383605 8 1 0 -1.326835 0.659369 -1.552478 9 6 0 0.695876 0.997832 -1.048708 10 1 0 1.687684 0.586480 -1.100693 11 1 0 0.643509 2.050464 -1.257581 12 6 0 -0.374249 0.185494 1.383605 13 6 0 0.695876 0.997832 1.048708 14 1 0 -1.326835 0.659369 1.552478 15 1 0 1.687684 0.586480 1.100693 16 1 0 0.643509 2.050464 1.257581 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5476063 3.8332824 2.4164347 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.7067941850 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.32D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "D:\Physical\Part 1 - Cope Rearrangement\boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.001757 Ang= 0.20 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.602499829 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.003921617 0.001070137 -0.001904323 2 1 0.000130534 0.000053553 0.000008849 3 1 -0.000388144 -0.000105416 0.000428699 4 6 -0.002324439 -0.000920077 0.003728426 5 1 -0.000015297 0.000007086 0.000140361 6 1 0.000456167 0.000163611 -0.000332708 7 6 -0.000350575 -0.000339759 -0.001885673 8 1 -0.000477256 0.000002726 -0.000647446 9 6 -0.001707669 0.000013181 0.002784206 10 1 0.000708989 -0.000057344 -0.000547016 11 1 0.000036532 -0.000039946 0.000072687 12 6 -0.001647515 -0.000753010 -0.000716080 13 6 0.002694167 0.001415761 -0.001185409 14 1 -0.000589524 -0.000033047 -0.000546201 15 1 -0.000527724 -0.000451405 0.000568262 16 1 0.000080136 -0.000026052 0.000033365 ------------------------------------------------------------------- Cartesian Forces: Max 0.003921617 RMS 0.001232187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003175166 RMS 0.000599055 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 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14414 0.00587 0.01078 0.01381 0.01715 Eigenvalues --- 0.02005 0.04180 0.04497 0.05317 0.06166 Eigenvalues --- 0.06181 0.06469 0.06694 0.06764 0.07143 Eigenvalues --- 0.07875 0.07911 0.08253 0.08273 0.08642 Eigenvalues --- 0.09803 0.09882 0.14807 0.14809 0.16085 Eigenvalues --- 0.17991 0.19260 0.29369 0.34338 0.34341 Eigenvalues --- 0.34341 0.34369 0.34533 0.34536 0.34536 Eigenvalues --- 0.34568 0.34598 0.38514 0.38625 0.40549 Eigenvalues --- 0.40758 0.483761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R12 R3 R13 R9 R7 1 0.59577 -0.59205 -0.18185 -0.18185 0.15857 R4 D11 D18 A6 A9 1 0.15857 -0.14165 0.14165 0.10584 0.10584 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00709 0.00203 -0.00095 -0.14414 2 R2 -0.00657 0.00028 0.00000 0.00587 3 R3 0.32021 -0.59205 0.00185 0.01078 4 R4 -0.04633 0.15857 0.00000 0.01381 5 R5 -0.00709 0.00203 0.00135 0.01715 6 R6 -0.00657 0.00028 0.00000 0.02005 7 R7 -0.04633 0.15857 0.00000 0.04180 8 R8 -0.00338 -0.00909 -0.00046 0.04497 9 R9 0.03028 -0.18185 0.00000 0.05317 10 R10 -0.00194 0.00129 0.00036 0.06166 11 R11 -0.00169 -0.00093 0.00000 0.06181 12 R12 -0.48499 0.59577 0.00000 0.06469 13 R13 0.03028 -0.18185 0.00000 0.06694 14 R14 -0.00338 -0.00909 -0.00067 0.06764 15 R15 -0.00194 0.00129 -0.00007 0.07143 16 R16 -0.00169 -0.00093 0.00000 0.07875 17 A1 -0.01163 -0.00494 -0.00055 0.07911 18 A2 -0.03160 0.00506 0.00009 0.08253 19 A3 0.00486 -0.03709 0.00000 0.08273 20 A4 0.02597 0.02907 0.00000 0.08642 21 A5 0.00070 -0.03447 0.00015 0.09803 22 A6 0.01631 0.10584 0.00029 0.09882 23 A7 -0.03160 0.00506 0.00014 0.14807 24 A8 0.02597 0.02907 0.00000 0.14809 25 A9 0.01631 0.10584 0.00000 0.16085 26 A10 -0.01163 -0.00494 0.00183 0.17991 27 A11 0.00486 -0.03709 0.00000 0.19260 28 A12 0.00070 -0.03447 0.00275 0.29369 29 A13 -0.01575 -0.00805 -0.00018 0.34338 30 A14 -0.01708 0.01726 0.00000 0.34341 31 A15 -0.02337 -0.02430 0.00000 0.34341 32 A16 -0.01719 0.02023 0.00002 0.34369 33 A17 -0.04878 0.03482 -0.00009 0.34533 34 A18 0.16760 -0.09576 0.00000 0.34536 35 A19 -0.02372 0.00364 0.00000 0.34536 36 A20 -0.00250 -0.02840 -0.00005 0.34568 37 A21 -0.00781 0.01857 0.00000 0.34598 38 A22 -0.01708 0.01726 0.00000 0.38514 39 A23 -0.01575 -0.00805 -0.00322 0.38625 40 A24 -0.02337 -0.02430 0.00000 0.40549 41 A25 0.16760 -0.09576 0.00035 0.40758 42 A26 -0.00250 -0.02840 -0.00166 0.48376 43 A27 -0.00781 0.01857 0.000001000.00000 44 A28 -0.01719 0.02023 0.000001000.00000 45 A29 -0.04878 0.03482 0.000001000.00000 46 A30 -0.02372 0.00364 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 0.01020 -0.00251 0.000001000.00000 49 D3 -0.00172 0.00432 0.000001000.00000 50 D4 -0.01020 0.00251 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.01191 0.00683 0.000001000.00000 53 D7 0.00172 -0.00432 0.000001000.00000 54 D8 0.01191 -0.00683 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.24547 -0.09429 0.000001000.00000 57 D11 0.08507 -0.14165 0.000001000.00000 58 D12 0.26080 0.05435 0.000001000.00000 59 D13 0.10040 0.00700 0.000001000.00000 60 D14 0.21989 -0.03133 0.000001000.00000 61 D15 0.05949 -0.07869 0.000001000.00000 62 D16 -0.05949 0.07869 0.000001000.00000 63 D17 -0.21989 0.03133 0.000001000.00000 64 D18 -0.08507 0.14165 0.000001000.00000 65 D19 -0.24547 0.09429 0.000001000.00000 66 D20 -0.10040 -0.00700 0.000001000.00000 67 D21 -0.26080 -0.05435 0.000001000.00000 68 D22 0.23420 -0.01240 0.000001000.00000 69 D23 0.05825 0.09894 0.000001000.00000 70 D24 0.14255 0.07180 0.000001000.00000 71 D25 0.07563 -0.05613 0.000001000.00000 72 D26 -0.10032 0.05522 0.000001000.00000 73 D27 -0.01601 0.02808 0.000001000.00000 74 D28 0.00000 0.00000 0.000001000.00000 75 D29 0.01494 -0.00705 0.000001000.00000 76 D30 -0.01126 -0.00745 0.000001000.00000 77 D31 -0.01494 0.00705 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.02620 -0.00040 0.000001000.00000 80 D34 0.01126 0.00745 0.000001000.00000 81 D35 0.02620 0.00040 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.14255 -0.07180 0.000001000.00000 84 D38 -0.23420 0.01240 0.000001000.00000 85 D39 -0.05825 -0.09894 0.000001000.00000 86 D40 0.01601 -0.02808 0.000001000.00000 87 D41 -0.07563 0.05613 0.000001000.00000 88 D42 0.10032 -0.05522 0.000001000.00000 RFO step: Lambda0=6.320129749D-06 Lambda=-5.00811776D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00967215 RMS(Int)= 0.00022365 Iteration 2 RMS(Cart)= 0.00019668 RMS(Int)= 0.00016057 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00016057 ClnCor: largest displacement from symmetrization is 1.33D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03010 0.00003 0.00000 -0.00031 -0.00031 2.02979 R2 2.03094 -0.00008 0.00000 -0.00102 -0.00102 2.02992 R3 3.97092 0.00318 0.00000 0.06847 0.06849 4.03940 R4 2.61498 -0.00100 0.00000 -0.00112 -0.00112 2.61386 R5 2.03010 0.00003 0.00000 -0.00031 -0.00031 2.02979 R6 2.03094 -0.00008 0.00000 -0.00102 -0.00102 2.02992 R7 2.61498 -0.00100 0.00000 -0.00112 -0.00112 2.61386 R8 2.03573 -0.00080 0.00000 -0.00176 -0.00176 2.03397 R9 2.61658 -0.00002 0.00000 -0.00442 -0.00443 2.61215 R10 2.03143 -0.00016 0.00000 -0.00262 -0.00262 2.02881 R11 2.03038 0.00002 0.00000 -0.00085 -0.00085 2.02953 R12 3.96354 0.00191 0.00000 0.08067 0.08066 4.04420 R13 2.61658 -0.00002 0.00000 -0.00442 -0.00443 2.61215 R14 2.03573 -0.00080 0.00000 -0.00176 -0.00176 2.03397 R15 2.03143 -0.00016 0.00000 -0.00262 -0.00262 2.02881 R16 2.03038 0.00002 0.00000 -0.00085 -0.00085 2.02953 A1 1.99661 0.00006 0.00000 0.00537 0.00524 2.00185 A2 1.76474 0.00050 0.00000 -0.00847 -0.00848 1.75627 A3 2.08589 -0.00006 0.00000 0.00549 0.00527 2.09116 A4 1.61201 -0.00058 0.00000 -0.00566 -0.00564 1.60637 A5 2.06748 0.00019 0.00000 0.00540 0.00523 2.07271 A6 1.81379 -0.00028 0.00000 -0.01550 -0.01543 1.79835 A7 1.76474 0.00050 0.00000 -0.00847 -0.00848 1.75627 A8 1.61201 -0.00058 0.00000 -0.00566 -0.00564 1.60637 A9 1.81379 -0.00028 0.00000 -0.01550 -0.01543 1.79835 A10 1.99661 0.00006 0.00000 0.00537 0.00524 2.00185 A11 2.08589 -0.00006 0.00000 0.00549 0.00527 2.09116 A12 2.06748 0.00019 0.00000 0.00540 0.00523 2.07271 A13 2.05407 -0.00090 0.00000 0.00003 -0.00015 2.05392 A14 2.10744 0.00170 0.00000 0.01126 0.01111 2.11855 A15 2.05246 -0.00075 0.00000 -0.00002 -0.00020 2.05226 A16 2.06788 0.00011 0.00000 0.00918 0.00866 2.07654 A17 2.08299 0.00001 0.00000 0.00848 0.00793 2.09092 A18 1.81509 -0.00013 0.00000 -0.01758 -0.01752 1.79756 A19 1.99375 0.00015 0.00000 0.01202 0.01150 2.00525 A20 1.61917 -0.00071 0.00000 -0.01808 -0.01801 1.60117 A21 1.76645 0.00033 0.00000 -0.01805 -0.01801 1.74843 A22 2.10744 0.00170 0.00000 0.01126 0.01111 2.11855 A23 2.05407 -0.00090 0.00000 0.00003 -0.00015 2.05392 A24 2.05246 -0.00075 0.00000 -0.00002 -0.00020 2.05226 A25 1.81509 -0.00013 0.00000 -0.01758 -0.01752 1.79756 A26 1.61917 -0.00071 0.00000 -0.01808 -0.01801 1.60117 A27 1.76645 0.00033 0.00000 -0.01805 -0.01801 1.74843 A28 2.06788 0.00011 0.00000 0.00918 0.00866 2.07654 A29 2.08299 0.00001 0.00000 0.00848 0.00793 2.09092 A30 1.99375 0.00015 0.00000 0.01202 0.01150 2.00525 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.01464 0.00001 0.00000 -0.00300 -0.00294 -2.01758 D3 2.17233 0.00004 0.00000 -0.00394 -0.00389 2.16845 D4 2.01464 -0.00001 0.00000 0.00300 0.00294 2.01758 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.09621 0.00003 0.00000 -0.00094 -0.00094 -2.09716 D7 -2.17233 -0.00004 0.00000 0.00394 0.00389 -2.16845 D8 2.09621 -0.00003 0.00000 0.00094 0.00094 2.09716 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.06627 0.00018 0.00000 -0.00965 -0.00962 -3.07589 D11 -0.32506 0.00012 0.00000 0.02134 0.02140 -0.30366 D12 0.63638 -0.00022 0.00000 -0.04259 -0.04265 0.59373 D13 -2.90559 -0.00027 0.00000 -0.01160 -0.01163 -2.91722 D14 -1.11809 0.00057 0.00000 -0.02850 -0.02852 -1.14660 D15 1.62313 0.00052 0.00000 0.00250 0.00250 1.62563 D16 -1.62313 -0.00052 0.00000 -0.00250 -0.00250 -1.62563 D17 1.11809 -0.00057 0.00000 0.02850 0.02852 1.14660 D18 0.32506 -0.00012 0.00000 -0.02134 -0.02140 0.30366 D19 3.06627 -0.00018 0.00000 0.00965 0.00962 3.07589 D20 2.90559 0.00027 0.00000 0.01160 0.01163 2.91722 D21 -0.63638 0.00022 0.00000 0.04259 0.04265 -0.59373 D22 0.64518 -0.00039 0.00000 -0.05628 -0.05644 0.58874 D23 -3.06855 0.00016 0.00000 0.00331 0.00344 -3.06511 D24 -1.11875 0.00049 0.00000 -0.02743 -0.02745 -1.14620 D25 -2.89644 -0.00048 0.00000 -0.02531 -0.02544 -2.92188 D26 -0.32698 0.00008 0.00000 0.03428 0.03444 -0.29254 D27 1.62282 0.00041 0.00000 0.00354 0.00355 1.62637 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.09913 -0.00013 0.00000 0.00037 0.00038 2.09951 D30 -2.17039 -0.00010 0.00000 0.00571 0.00566 -2.16473 D31 -2.09913 0.00013 0.00000 -0.00037 -0.00038 -2.09951 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.01366 0.00003 0.00000 0.00534 0.00528 2.01894 D34 2.17039 0.00010 0.00000 -0.00571 -0.00566 2.16473 D35 -2.01366 -0.00003 0.00000 -0.00534 -0.00528 -2.01894 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 1.11875 -0.00049 0.00000 0.02743 0.02745 1.14620 D38 -0.64518 0.00039 0.00000 0.05628 0.05644 -0.58874 D39 3.06855 -0.00016 0.00000 -0.00331 -0.00344 3.06511 D40 -1.62282 -0.00041 0.00000 -0.00354 -0.00355 -1.62637 D41 2.89644 0.00048 0.00000 0.02531 0.02544 2.92188 D42 0.32698 -0.00008 0.00000 -0.03428 -0.03444 0.29254 Item Value Threshold Converged? Maximum Force 0.003175 0.000450 NO RMS Force 0.000599 0.000300 NO Maximum Displacement 0.032294 0.001800 NO RMS Displacement 0.009689 0.001200 NO Predicted change in Energy=-2.552085D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.862864 0.383720 -0.533059 2 1 0 1.441736 -0.520882 -0.514713 3 1 0 0.162273 0.451878 -1.344479 4 6 0 -0.681885 -0.108491 0.860010 5 1 0 -0.389300 -1.104315 1.136532 6 1 0 -1.437702 -0.057931 0.098392 7 6 0 -0.602743 0.914215 1.787931 8 1 0 0.008057 0.752592 2.659305 9 6 0 -0.897307 2.220775 1.446077 10 1 0 -1.661128 2.407582 0.715120 11 1 0 -0.759835 3.005041 2.166817 12 6 0 1.393018 1.550135 -0.011863 13 6 0 0.649276 2.713570 0.051354 14 1 0 2.240409 1.463898 0.646150 15 1 0 -0.067423 2.915393 -0.722098 16 1 0 1.061037 3.585236 0.524738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074121 0.000000 3 H 1.074186 1.808812 0.000000 4 C 2.137560 2.563142 2.426188 0.000000 5 H 2.563142 2.533713 2.980165 1.074121 0.000000 6 H 2.426188 2.980165 2.213979 1.074186 1.808812 7 C 2.795787 3.397289 3.257453 1.383195 2.131746 8 H 3.325349 3.708311 4.018022 2.110675 2.434098 9 C 3.223344 4.102743 3.469713 2.411506 3.377885 10 H 3.467637 4.440289 3.375133 2.703800 3.758797 11 H 4.098024 4.946681 4.438257 3.377559 4.252716 12 C 1.383195 2.131746 2.120558 2.795787 3.397289 13 C 2.411506 3.377885 2.701995 3.223344 4.102743 14 H 2.110675 2.434098 3.050482 3.325349 3.708311 15 H 2.703800 3.758797 2.551280 3.467637 4.440289 16 H 3.377559 4.252716 3.757616 4.098024 4.946681 6 7 8 9 10 6 H 0.000000 7 C 2.120558 0.000000 8 H 3.050482 1.076332 0.000000 9 C 2.701995 1.382292 2.108831 0.000000 10 H 2.551280 2.121615 3.050414 1.073600 0.000000 11 H 3.757616 2.130678 2.430171 1.073983 1.810168 12 C 3.257453 2.761651 3.112769 2.796593 3.254463 13 C 3.469713 2.796593 3.325358 2.140097 2.423258 14 H 4.018022 3.112769 3.089037 3.325358 4.014635 15 H 3.375133 3.254463 4.014635 2.423258 2.205303 16 H 4.438257 3.390896 3.699867 2.558463 2.972086 11 12 13 14 15 11 H 0.000000 12 C 3.390896 0.000000 13 C 2.558463 1.382292 0.000000 14 H 3.699867 1.076332 2.108831 0.000000 15 H 2.972086 2.121615 1.073600 3.050414 0.000000 16 H 2.519648 2.130678 1.073983 2.430171 1.810168 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.181078 -1.205976 1.068780 2 1 0 -0.335103 -2.126877 1.266856 3 1 0 1.252380 -1.274738 1.106989 4 6 0 0.181078 -1.205976 -1.068780 5 1 0 -0.335103 -2.126877 -1.266856 6 1 0 1.252380 -1.274738 -1.106989 7 6 0 -0.419891 0.000131 -1.380826 8 1 0 -1.483702 0.001140 -1.544519 9 6 0 0.181078 1.205529 -1.070049 10 1 0 1.251831 1.276538 -1.102652 11 1 0 -0.338989 2.125831 -1.259824 12 6 0 -0.419891 0.000131 1.380826 13 6 0 0.181078 1.205529 1.070049 14 1 0 -1.483702 0.001140 1.544519 15 1 0 1.251831 1.276538 1.102652 16 1 0 -0.338989 2.125831 1.259824 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5290487 3.7761782 2.3907429 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.9707147216 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "D:\Physical\Part 1 - Cope Rearrangement\boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973571 0.000000 0.000000 -0.228385 Ang= -26.40 deg. Initial guess 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") 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 symmetry-blocked form, NReq=5820854. 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) = -231.602691057 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000432218 0.000423405 0.001632438 2 1 0.000282149 0.000408911 -0.000158950 3 1 -0.000311211 -0.000084867 0.000058086 4 6 0.001377511 0.000724609 0.000779965 5 1 -0.000298370 0.000223937 0.000364567 6 1 0.000096808 0.000045142 -0.000309869 7 6 -0.003245721 0.000638000 -0.000848610 8 1 0.000019696 -0.000054585 -0.000239949 9 6 0.001670600 -0.001703851 0.001492973 10 1 -0.000273334 0.000062536 -0.000292413 11 1 -0.000758997 -0.000385640 0.000326517 12 6 -0.000867235 0.001395870 -0.002993550 13 6 0.001899015 -0.001631070 0.001286986 14 1 -0.000208727 -0.000127368 -0.000033955 15 1 -0.000284085 0.000059110 -0.000282718 16 1 0.000469683 0.000005861 -0.000781518 ------------------------------------------------------------------- Cartesian Forces: Max 0.003245721 RMS 0.001001079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002045743 RMS 0.000565630 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 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14496 0.00586 0.01412 0.01699 0.01981 Eigenvalues --- 0.02275 0.04098 0.04691 0.05280 0.06228 Eigenvalues --- 0.06249 0.06401 0.06579 0.06690 0.07239 Eigenvalues --- 0.07895 0.07988 0.08227 0.08247 0.08622 Eigenvalues --- 0.09710 0.09754 0.14977 0.14982 0.15820 Eigenvalues --- 0.17291 0.19168 0.28809 0.34330 0.34341 Eigenvalues --- 0.34341 0.34369 0.34533 0.34536 0.34536 Eigenvalues --- 0.34569 0.34598 0.37993 0.38542 0.40568 Eigenvalues --- 0.40787 0.483531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R12 R3 R13 R9 R7 1 0.61816 -0.57016 -0.18444 -0.18444 0.15691 R4 D11 D18 A6 A9 1 0.15691 -0.13028 0.13028 0.10397 0.10397 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00749 0.00174 0.00140 -0.14496 2 R2 -0.00703 0.00017 0.00000 0.00586 3 R3 0.33103 -0.57016 0.00000 0.01412 4 R4 -0.04770 0.15691 -0.00028 0.01699 5 R5 -0.00749 0.00174 0.00000 0.01981 6 R6 -0.00703 0.00017 0.00152 0.02275 7 R7 -0.04770 0.15691 0.00000 0.04098 8 R8 -0.00385 -0.00894 0.00018 0.04691 9 R9 0.02981 -0.18444 0.00000 0.05280 10 R10 -0.00254 0.00109 0.00007 0.06228 11 R11 -0.00205 -0.00130 0.00000 0.06249 12 R12 -0.48773 0.61816 0.00000 0.06401 13 R13 0.02981 -0.18444 0.00000 0.06579 14 R14 -0.00385 -0.00894 0.00014 0.06690 15 R15 -0.00254 0.00109 0.00042 0.07239 16 R16 -0.00205 -0.00130 0.00000 0.07895 17 A1 -0.00949 -0.00230 -0.00019 0.07988 18 A2 -0.03385 0.00561 0.00046 0.08227 19 A3 0.00663 -0.03526 0.00000 0.08247 20 A4 0.02014 0.02371 0.00000 0.08622 21 A5 0.00187 -0.03114 -0.00008 0.09710 22 A6 0.01493 0.10397 -0.00050 0.09754 23 A7 -0.03385 0.00561 0.00000 0.14977 24 A8 0.02014 0.02371 0.00012 0.14982 25 A9 0.01493 0.10397 0.00000 0.15820 26 A10 -0.00949 -0.00230 0.00220 0.17291 27 A11 0.00663 -0.03526 0.00000 0.19168 28 A12 0.00187 -0.03114 0.00150 0.28809 29 A13 -0.01295 -0.00670 0.00056 0.34330 30 A14 -0.01538 0.02134 0.00000 0.34341 31 A15 -0.02150 -0.02322 0.00000 0.34341 32 A16 -0.01233 0.02053 -0.00024 0.34369 33 A17 -0.04391 0.03251 0.00024 0.34533 34 A18 0.16891 -0.09922 0.00000 0.34536 35 A19 -0.02067 0.00495 0.00000 0.34536 36 A20 -0.00953 -0.03291 -0.00015 0.34569 37 A21 -0.00955 0.01601 0.00000 0.34598 38 A22 -0.01538 0.02134 -0.00108 0.37993 39 A23 -0.01295 -0.00670 0.00000 0.38542 40 A24 -0.02150 -0.02322 0.00000 0.40568 41 A25 0.16891 -0.09922 0.00059 0.40787 42 A26 -0.00953 -0.03291 -0.00374 0.48353 43 A27 -0.00955 0.01601 0.000001000.00000 44 A28 -0.01233 0.02053 0.000001000.00000 45 A29 -0.04391 0.03251 0.000001000.00000 46 A30 -0.02067 0.00495 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 0.00958 -0.00370 0.000001000.00000 49 D3 -0.00080 0.00362 0.000001000.00000 50 D4 -0.00958 0.00370 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.01038 0.00733 0.000001000.00000 53 D7 0.00080 -0.00362 0.000001000.00000 54 D8 0.01038 -0.00733 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.24908 -0.09910 0.000001000.00000 57 D11 0.09323 -0.13028 0.000001000.00000 58 D12 0.25396 0.04413 0.000001000.00000 59 D13 0.09811 0.01294 0.000001000.00000 60 D14 0.22054 -0.03578 0.000001000.00000 61 D15 0.06469 -0.06697 0.000001000.00000 62 D16 -0.06469 0.06697 0.000001000.00000 63 D17 -0.22054 0.03578 0.000001000.00000 64 D18 -0.09323 0.13028 0.000001000.00000 65 D19 -0.24908 0.09910 0.000001000.00000 66 D20 -0.09811 -0.01294 0.000001000.00000 67 D21 -0.25396 -0.04413 0.000001000.00000 68 D22 0.22767 -0.02377 0.000001000.00000 69 D23 0.05642 0.10234 0.000001000.00000 70 D24 0.14174 0.06815 0.000001000.00000 71 D25 0.07369 -0.05159 0.000001000.00000 72 D26 -0.09756 0.07452 0.000001000.00000 73 D27 -0.01224 0.04032 0.000001000.00000 74 D28 0.00000 0.00000 0.000001000.00000 75 D29 0.01317 -0.00488 0.000001000.00000 76 D30 -0.01115 -0.00494 0.000001000.00000 77 D31 -0.01317 0.00488 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.02433 -0.00006 0.000001000.00000 80 D34 0.01115 0.00494 0.000001000.00000 81 D35 0.02433 0.00006 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.14174 -0.06815 0.000001000.00000 84 D38 -0.22767 0.02377 0.000001000.00000 85 D39 -0.05642 -0.10234 0.000001000.00000 86 D40 0.01224 -0.04032 0.000001000.00000 87 D41 -0.07369 0.05159 0.000001000.00000 88 D42 0.09756 -0.07452 0.000001000.00000 RFO step: Lambda0=1.348964402D-05 Lambda=-1.84658819D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01055370 RMS(Int)= 0.00008300 Iteration 2 RMS(Cart)= 0.00008596 RMS(Int)= 0.00002181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002181 ClnCor: largest displacement from symmetrization is 8.58D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02979 -0.00020 0.00000 -0.00042 -0.00042 2.02937 R2 2.02992 0.00015 0.00000 0.00056 0.00056 2.03048 R3 4.03940 0.00025 0.00000 -0.00082 -0.00082 4.03858 R4 2.61386 -0.00131 0.00000 -0.00478 -0.00478 2.60908 R5 2.02979 -0.00020 0.00000 -0.00042 -0.00042 2.02937 R6 2.02992 0.00015 0.00000 0.00056 0.00056 2.03048 R7 2.61386 -0.00131 0.00000 -0.00478 -0.00478 2.60908 R8 2.03397 -0.00017 0.00000 0.00025 0.00025 2.03422 R9 2.61215 -0.00205 0.00000 -0.00167 -0.00168 2.61048 R10 2.02881 0.00040 0.00000 0.00139 0.00139 2.03020 R11 2.02953 -0.00016 0.00000 -0.00023 -0.00023 2.02930 R12 4.04420 0.00171 0.00000 -0.00762 -0.00762 4.03658 R13 2.61215 -0.00205 0.00000 -0.00167 -0.00168 2.61048 R14 2.03397 -0.00017 0.00000 0.00025 0.00025 2.03422 R15 2.02881 0.00040 0.00000 0.00139 0.00139 2.03020 R16 2.02953 -0.00016 0.00000 -0.00023 -0.00023 2.02930 A1 2.00185 0.00012 0.00000 -0.00006 -0.00004 2.00181 A2 1.75627 0.00053 0.00000 0.00670 0.00672 1.76299 A3 2.09116 -0.00037 0.00000 -0.00302 -0.00305 2.08811 A4 1.60637 -0.00076 0.00000 -0.01031 -0.01029 1.59608 A5 2.07271 0.00013 0.00000 0.00171 0.00173 2.07444 A6 1.79835 0.00046 0.00000 0.00587 0.00582 1.80417 A7 1.75627 0.00053 0.00000 0.00670 0.00672 1.76299 A8 1.60637 -0.00076 0.00000 -0.01031 -0.01029 1.59608 A9 1.79835 0.00046 0.00000 0.00587 0.00582 1.80417 A10 2.00185 0.00012 0.00000 -0.00006 -0.00004 2.00181 A11 2.09116 -0.00037 0.00000 -0.00302 -0.00305 2.08811 A12 2.07271 0.00013 0.00000 0.00171 0.00173 2.07444 A13 2.05392 -0.00042 0.00000 -0.00124 -0.00124 2.05268 A14 2.11855 0.00050 0.00000 0.00298 0.00295 2.12150 A15 2.05226 -0.00021 0.00000 0.00018 0.00019 2.05245 A16 2.07654 -0.00002 0.00000 -0.00083 -0.00083 2.07571 A17 2.09092 -0.00028 0.00000 -0.00340 -0.00346 2.08746 A18 1.79756 0.00024 0.00000 0.00693 0.00688 1.80444 A19 2.00525 0.00001 0.00000 -0.00174 -0.00174 2.00351 A20 1.60117 -0.00057 0.00000 -0.00473 -0.00472 1.59645 A21 1.74843 0.00091 0.00000 0.00953 0.00956 1.75799 A22 2.11855 0.00050 0.00000 0.00298 0.00295 2.12150 A23 2.05392 -0.00042 0.00000 -0.00124 -0.00124 2.05268 A24 2.05226 -0.00021 0.00000 0.00018 0.00019 2.05245 A25 1.79756 0.00024 0.00000 0.00693 0.00688 1.80444 A26 1.60117 -0.00057 0.00000 -0.00473 -0.00472 1.59645 A27 1.74843 0.00091 0.00000 0.00953 0.00956 1.75799 A28 2.07654 -0.00002 0.00000 -0.00083 -0.00083 2.07571 A29 2.09092 -0.00028 0.00000 -0.00340 -0.00346 2.08746 A30 2.00525 0.00001 0.00000 -0.00174 -0.00174 2.00351 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.01758 -0.00002 0.00000 0.00152 0.00153 -2.01605 D3 2.16845 -0.00001 0.00000 0.00168 0.00171 2.17016 D4 2.01758 0.00002 0.00000 -0.00152 -0.00153 2.01605 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.09716 0.00000 0.00000 0.00016 0.00018 -2.09698 D7 -2.16845 0.00001 0.00000 -0.00168 -0.00171 -2.17016 D8 2.09716 0.00000 0.00000 -0.00016 -0.00018 2.09698 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.07589 0.00012 0.00000 0.00400 0.00402 -3.07187 D11 -0.30366 -0.00035 0.00000 0.00985 0.00985 -0.29380 D12 0.59373 0.00034 0.00000 0.00684 0.00684 0.60058 D13 -2.91722 -0.00013 0.00000 0.01269 0.01267 -2.90454 D14 -1.14660 0.00093 0.00000 0.01503 0.01503 -1.13157 D15 1.62563 0.00046 0.00000 0.02087 0.02086 1.64649 D16 -1.62563 -0.00046 0.00000 -0.02087 -0.02086 -1.64649 D17 1.14660 -0.00093 0.00000 -0.01503 -0.01503 1.13157 D18 0.30366 0.00035 0.00000 -0.00985 -0.00985 0.29380 D19 3.07589 -0.00012 0.00000 -0.00400 -0.00402 3.07187 D20 2.91722 0.00013 0.00000 -0.01269 -0.01267 2.90454 D21 -0.59373 -0.00034 0.00000 -0.00684 -0.00684 -0.60058 D22 0.58874 0.00050 0.00000 0.01274 0.01273 0.60147 D23 -3.06511 -0.00012 0.00000 -0.00059 -0.00056 -3.06567 D24 -1.14620 0.00104 0.00000 0.01448 0.01449 -1.13171 D25 -2.92188 -0.00002 0.00000 0.01828 0.01827 -2.90361 D26 -0.29254 -0.00063 0.00000 0.00496 0.00498 -0.28756 D27 1.62637 0.00053 0.00000 0.02003 0.02003 1.64640 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.09951 -0.00015 0.00000 -0.00104 -0.00106 2.09845 D30 -2.16473 -0.00015 0.00000 -0.00268 -0.00273 -2.16746 D31 -2.09951 0.00015 0.00000 0.00104 0.00106 -2.09845 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.01894 0.00000 0.00000 -0.00165 -0.00167 2.01727 D34 2.16473 0.00015 0.00000 0.00268 0.00273 2.16746 D35 -2.01894 0.00000 0.00000 0.00165 0.00167 -2.01727 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 1.14620 -0.00104 0.00000 -0.01448 -0.01449 1.13171 D38 -0.58874 -0.00050 0.00000 -0.01274 -0.01273 -0.60147 D39 3.06511 0.00012 0.00000 0.00059 0.00056 3.06567 D40 -1.62637 -0.00053 0.00000 -0.02003 -0.02003 -1.64640 D41 2.92188 0.00002 0.00000 -0.01828 -0.01827 2.90361 D42 0.29254 0.00063 0.00000 -0.00496 -0.00498 0.28756 Item Value Threshold Converged? Maximum Force 0.002046 0.000450 NO RMS Force 0.000566 0.000300 NO Maximum Displacement 0.050524 0.001800 NO RMS Displacement 0.010553 0.001200 NO Predicted change in Energy=-8.618053D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.864037 0.384253 -0.531237 2 1 0 1.448963 -0.516232 -0.515540 3 1 0 0.155653 0.445424 -1.336820 4 6 0 -0.680399 -0.107859 0.861549 5 1 0 -0.391948 -1.102811 1.144610 6 1 0 -1.428044 -0.059198 0.091373 7 6 0 -0.611396 0.912891 1.788669 8 1 0 -0.018680 0.745705 2.671568 9 6 0 -0.894477 2.220879 1.446159 10 1 0 -1.655432 2.412930 0.712495 11 1 0 -0.763349 2.999960 2.173493 12 6 0 1.394538 1.552052 -0.020300 13 6 0 0.649193 2.712746 0.054064 14 1 0 2.255442 1.470321 0.620745 15 1 0 -0.071928 2.917490 -0.715522 16 1 0 1.069174 3.583866 0.520908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073899 0.000000 3 H 1.074482 1.808848 0.000000 4 C 2.137127 2.568526 2.416181 0.000000 5 H 2.568526 2.547377 2.975633 1.073899 0.000000 6 H 2.416181 2.975633 2.191455 1.074482 1.808848 7 C 2.799701 3.405415 3.252010 1.380668 2.127446 8 H 3.341826 3.728822 4.023398 2.107751 2.426508 9 C 3.221127 4.102651 3.464099 2.410523 3.374964 10 H 3.465563 4.441321 3.369095 2.706896 3.760792 11 H 4.099497 4.948619 4.437625 3.374406 4.246089 12 C 1.380668 2.127446 2.119596 2.799701 3.405415 13 C 2.410523 3.374964 2.705345 3.221127 4.102651 14 H 2.107751 2.426508 3.048210 3.341826 3.728822 15 H 2.706896 3.760792 2.559085 3.465563 4.441321 16 H 3.374406 4.246089 3.759720 4.099497 4.948619 6 7 8 9 10 6 H 0.000000 7 C 2.119596 0.000000 8 H 3.048210 1.076464 0.000000 9 C 2.705345 1.381405 2.108266 0.000000 10 H 2.559085 2.120914 3.049027 1.074336 0.000000 11 H 3.759720 2.127683 2.425752 1.073861 1.809677 12 C 3.252010 2.775728 3.145398 2.799539 3.252755 13 C 3.464099 2.799539 3.341651 2.136066 2.415516 14 H 4.023398 3.145398 3.146835 3.341651 4.023912 15 H 3.369095 3.252755 4.023912 2.415516 2.191187 16 H 4.437625 3.400829 3.723428 2.563151 2.971746 11 12 13 14 15 11 H 0.000000 12 C 3.400829 0.000000 13 C 2.563151 1.381405 0.000000 14 H 3.723428 1.076464 2.108266 0.000000 15 H 2.971746 2.120914 1.074336 3.049027 0.000000 16 H 2.535768 2.127683 1.073861 2.425752 1.809677 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178796 -1.205204 1.068563 2 1 0 -0.339123 -2.123323 1.273689 3 1 0 1.250426 -1.278577 1.095727 4 6 0 0.178796 -1.205204 -1.068563 5 1 0 -0.339123 -2.123323 -1.273689 6 1 0 1.250426 -1.278577 -1.095727 7 6 0 -0.414908 -0.000295 -1.387864 8 1 0 -1.475259 -0.000282 -1.573417 9 6 0 0.178796 1.205318 -1.068033 10 1 0 1.250144 1.280508 -1.095593 11 1 0 -0.342294 2.122761 -1.267884 12 6 0 -0.414908 -0.000295 1.387864 13 6 0 0.178796 1.205318 1.068033 14 1 0 -1.475259 -0.000282 1.573417 15 1 0 1.250144 1.280508 1.095593 16 1 0 -0.342294 2.122761 1.267884 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5400860 3.7668431 2.3855954 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.9786232481 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.27D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "D:\Physical\Part 1 - Cope Rearrangement\boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000026 Ang= 0.00 deg. Initial guess 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") 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 symmetry-blocked form, NReq=5820854. 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) = -231.602775088 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000193057 -0.000644234 -0.000324998 2 1 0.000069142 -0.000020101 -0.000167253 3 1 0.000041450 -0.000033001 0.000215003 4 6 -0.000100310 -0.000737711 -0.000060437 5 1 -0.000153929 -0.000091180 0.000033915 6 1 0.000211659 0.000021233 0.000061507 7 6 -0.001430356 0.000126784 0.000652765 8 1 0.000474021 0.000183622 -0.000492816 9 6 0.000640650 0.000276931 0.000274023 10 1 0.000083906 -0.000050496 0.000119492 11 1 -0.000580450 -0.000001557 0.000182426 12 6 0.000636325 0.000785301 -0.001210986 13 6 0.000137437 0.000116590 0.000727826 14 1 -0.000546411 -0.000141523 0.000427418 15 1 0.000125626 -0.000037202 0.000081868 16 1 0.000198184 0.000246543 -0.000519753 ------------------------------------------------------------------- Cartesian Forces: Max 0.001430356 RMS 0.000437121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000701716 RMS 0.000220354 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 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14393 0.00584 0.01400 0.01703 0.01975 Eigenvalues --- 0.02592 0.04082 0.04615 0.05266 0.06180 Eigenvalues --- 0.06266 0.06412 0.06594 0.06715 0.07190 Eigenvalues --- 0.07862 0.07971 0.08224 0.08280 0.08672 Eigenvalues --- 0.09776 0.09788 0.15011 0.15013 0.15907 Eigenvalues --- 0.16784 0.19235 0.28608 0.34341 0.34341 Eigenvalues --- 0.34342 0.34371 0.34536 0.34536 0.34544 Eigenvalues --- 0.34569 0.34598 0.37898 0.38568 0.40592 Eigenvalues --- 0.40767 0.486191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R12 R3 R13 R9 R7 1 0.61896 -0.57190 -0.18524 -0.18524 0.15507 R4 D11 D18 A6 A9 1 0.15507 -0.12450 0.12450 0.10515 0.10515 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00743 0.00154 0.00021 -0.14393 2 R2 -0.00685 0.00052 0.00000 0.00584 3 R3 0.33000 -0.57190 0.00000 0.01400 4 R4 -0.04789 0.15507 -0.00010 0.01703 5 R5 -0.00743 0.00154 0.00000 0.01975 6 R6 -0.00685 0.00052 0.00001 0.02592 7 R7 -0.04789 0.15507 0.00000 0.04082 8 R8 -0.00374 -0.00862 0.00002 0.04615 9 R9 0.02954 -0.18524 0.00000 0.05266 10 R10 -0.00228 0.00143 0.00001 0.06180 11 R11 -0.00200 -0.00147 0.00000 0.06266 12 R12 -0.48453 0.61896 0.00000 0.06412 13 R13 0.02954 -0.18524 0.00000 0.06594 14 R14 -0.00374 -0.00862 -0.00032 0.06715 15 R15 -0.00228 0.00143 -0.00010 0.07190 16 R16 -0.00200 -0.00147 0.00000 0.07862 17 A1 -0.01011 -0.00198 -0.00018 0.07971 18 A2 -0.03227 0.00641 0.00019 0.08224 19 A3 0.00607 -0.03623 0.00000 0.08280 20 A4 0.02093 0.02052 0.00000 0.08672 21 A5 0.00199 -0.03031 0.00009 0.09776 22 A6 0.01460 0.10515 0.00034 0.09788 23 A7 -0.03227 0.00641 0.00000 0.15011 24 A8 0.02093 0.02052 0.00024 0.15013 25 A9 0.01460 0.10515 0.00000 0.15907 26 A10 -0.01011 -0.00198 0.00103 0.16784 27 A11 0.00607 -0.03623 0.00000 0.19235 28 A12 0.00199 -0.03031 0.00098 0.28608 29 A13 -0.01297 -0.00572 0.00000 0.34341 30 A14 -0.01481 0.02048 0.00000 0.34341 31 A15 -0.02111 -0.02188 -0.00018 0.34342 32 A16 -0.01257 0.02134 0.00007 0.34371 33 A17 -0.04574 0.03326 0.00000 0.34536 34 A18 0.16790 -0.09835 0.00000 0.34536 35 A19 -0.02126 0.00581 -0.00026 0.34544 36 A20 -0.00868 -0.03592 0.00001 0.34569 37 A21 -0.00791 0.01614 0.00000 0.34598 38 A22 -0.01481 0.02048 -0.00094 0.37898 39 A23 -0.01297 -0.00572 0.00000 0.38568 40 A24 -0.02111 -0.02188 0.00000 0.40592 41 A25 0.16790 -0.09835 -0.00055 0.40767 42 A26 -0.00868 -0.03592 0.00074 0.48619 43 A27 -0.00791 0.01614 0.000001000.00000 44 A28 -0.01257 0.02134 0.000001000.00000 45 A29 -0.04574 0.03326 0.000001000.00000 46 A30 -0.02126 0.00581 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 0.00950 -0.00341 0.000001000.00000 49 D3 -0.00108 0.00462 0.000001000.00000 50 D4 -0.00950 0.00341 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.01058 0.00803 0.000001000.00000 53 D7 0.00108 -0.00462 0.000001000.00000 54 D8 0.01058 -0.00803 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.24809 -0.09774 0.000001000.00000 57 D11 0.09250 -0.12450 0.000001000.00000 58 D12 0.25530 0.04400 0.000001000.00000 59 D13 0.09972 0.01723 0.000001000.00000 60 D14 0.22105 -0.03314 0.000001000.00000 61 D15 0.06547 -0.05991 0.000001000.00000 62 D16 -0.06547 0.05991 0.000001000.00000 63 D17 -0.22105 0.03314 0.000001000.00000 64 D18 -0.09250 0.12450 0.000001000.00000 65 D19 -0.24809 0.09774 0.000001000.00000 66 D20 -0.09972 -0.01723 0.000001000.00000 67 D21 -0.25530 -0.04400 0.000001000.00000 68 D22 0.22952 -0.02467 0.000001000.00000 69 D23 0.05755 0.10287 0.000001000.00000 70 D24 0.14344 0.06991 0.000001000.00000 71 D25 0.07558 -0.04822 0.000001000.00000 72 D26 -0.09639 0.07931 0.000001000.00000 73 D27 -0.01050 0.04635 0.000001000.00000 74 D28 0.00000 0.00000 0.000001000.00000 75 D29 0.01266 -0.00477 0.000001000.00000 76 D30 -0.01199 -0.00488 0.000001000.00000 77 D31 -0.01266 0.00477 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.02466 -0.00011 0.000001000.00000 80 D34 0.01199 0.00488 0.000001000.00000 81 D35 0.02466 0.00011 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.14344 -0.06991 0.000001000.00000 84 D38 -0.22952 0.02467 0.000001000.00000 85 D39 -0.05755 -0.10287 0.000001000.00000 86 D40 0.01050 -0.04635 0.000001000.00000 87 D41 -0.07558 0.04822 0.000001000.00000 88 D42 0.09639 -0.07931 0.000001000.00000 RFO step: Lambda0=3.211599721D-07 Lambda=-1.88984800D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00154063 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 ClnCor: largest displacement from symmetrization is 1.55D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02937 0.00005 0.00000 0.00017 0.00017 2.02954 R2 2.03048 -0.00019 0.00000 -0.00051 -0.00051 2.02997 R3 4.03858 0.00054 0.00000 0.00277 0.00277 4.04136 R4 2.60908 0.00070 0.00000 0.00165 0.00165 2.61073 R5 2.02937 0.00005 0.00000 0.00017 0.00017 2.02954 R6 2.03048 -0.00019 0.00000 -0.00051 -0.00051 2.02997 R7 2.60908 0.00070 0.00000 0.00165 0.00165 2.61073 R8 2.03422 -0.00017 0.00000 0.00015 0.00015 2.03437 R9 2.61048 0.00019 0.00000 0.00143 0.00143 2.61191 R10 2.03020 -0.00015 0.00000 -0.00037 -0.00037 2.02983 R11 2.02930 0.00005 0.00000 0.00018 0.00018 2.02948 R12 4.03658 0.00064 0.00000 0.00174 0.00174 4.03832 R13 2.61048 0.00019 0.00000 0.00143 0.00143 2.61191 R14 2.03422 -0.00017 0.00000 0.00015 0.00015 2.03437 R15 2.03020 -0.00015 0.00000 -0.00037 -0.00037 2.02983 R16 2.02930 0.00005 0.00000 0.00018 0.00018 2.02948 A1 2.00181 -0.00002 0.00000 -0.00066 -0.00066 2.00115 A2 1.76299 0.00014 0.00000 0.00026 0.00026 1.76324 A3 2.08811 0.00001 0.00000 0.00026 0.00026 2.08837 A4 1.59608 -0.00010 0.00000 -0.00024 -0.00024 1.59584 A5 2.07444 0.00001 0.00000 0.00009 0.00009 2.07453 A6 1.80417 -0.00004 0.00000 0.00048 0.00048 1.80465 A7 1.76299 0.00014 0.00000 0.00026 0.00026 1.76324 A8 1.59608 -0.00010 0.00000 -0.00024 -0.00024 1.59584 A9 1.80417 -0.00004 0.00000 0.00048 0.00048 1.80465 A10 2.00181 -0.00002 0.00000 -0.00066 -0.00066 2.00115 A11 2.08811 0.00001 0.00000 0.00026 0.00026 2.08837 A12 2.07444 0.00001 0.00000 0.00009 0.00009 2.07453 A13 2.05268 -0.00026 0.00000 -0.00044 -0.00044 2.05224 A14 2.12150 0.00051 0.00000 0.00080 0.00080 2.12230 A15 2.05245 -0.00032 0.00000 -0.00103 -0.00103 2.05142 A16 2.07571 -0.00008 0.00000 -0.00083 -0.00083 2.07487 A17 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A18 1.80444 -0.00001 0.00000 0.00070 0.00070 1.80514 A19 2.00351 -0.00008 0.00000 -0.00154 -0.00154 2.00196 A20 1.59645 -0.00002 0.00000 0.00149 0.00149 1.59794 A21 1.75799 0.00035 0.00000 0.00239 0.00239 1.76039 A22 2.12150 0.00051 0.00000 0.00080 0.00080 2.12230 A23 2.05268 -0.00026 0.00000 -0.00044 -0.00044 2.05224 A24 2.05245 -0.00032 0.00000 -0.00103 -0.00103 2.05142 A25 1.80444 -0.00001 0.00000 0.00070 0.00070 1.80514 A26 1.59645 -0.00002 0.00000 0.00149 0.00149 1.59794 A27 1.75799 0.00035 0.00000 0.00239 0.00239 1.76039 A28 2.07571 -0.00008 0.00000 -0.00083 -0.00083 2.07487 A29 2.08746 0.00000 0.00000 0.00000 0.00000 2.08746 A30 2.00351 -0.00008 0.00000 -0.00154 -0.00154 2.00196 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.01605 0.00003 0.00000 0.00070 0.00070 -2.01535 D3 2.17016 0.00006 0.00000 0.00059 0.00059 2.17075 D4 2.01605 -0.00003 0.00000 -0.00070 -0.00070 2.01535 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.09698 0.00003 0.00000 -0.00011 -0.00011 -2.09709 D7 -2.17016 -0.00006 0.00000 -0.00059 -0.00059 -2.17075 D8 2.09698 -0.00003 0.00000 0.00011 0.00011 2.09709 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.07187 0.00007 0.00000 0.00095 0.00095 -3.07092 D11 -0.29380 -0.00022 0.00000 -0.00136 -0.00136 -0.29516 D12 0.60058 0.00009 0.00000 0.00176 0.00176 0.60234 D13 -2.90454 -0.00021 0.00000 -0.00055 -0.00055 -2.90509 D14 -1.13157 0.00023 0.00000 0.00173 0.00173 -1.12985 D15 1.64649 -0.00007 0.00000 -0.00058 -0.00058 1.64591 D16 -1.64649 0.00007 0.00000 0.00058 0.00058 -1.64591 D17 1.13157 -0.00023 0.00000 -0.00173 -0.00173 1.12985 D18 0.29380 0.00022 0.00000 0.00136 0.00136 0.29516 D19 3.07187 -0.00007 0.00000 -0.00095 -0.00095 3.07092 D20 2.90454 0.00021 0.00000 0.00055 0.00055 2.90509 D21 -0.60058 -0.00009 0.00000 -0.00176 -0.00176 -0.60234 D22 0.60147 0.00016 0.00000 0.00353 0.00353 0.60500 D23 -3.06567 -0.00021 0.00000 -0.00185 -0.00185 -3.06752 D24 -1.13171 0.00022 0.00000 0.00161 0.00161 -1.13009 D25 -2.90361 -0.00012 0.00000 0.00134 0.00134 -2.90227 D26 -0.28756 -0.00049 0.00000 -0.00404 -0.00404 -0.29160 D27 1.64640 -0.00007 0.00000 -0.00058 -0.00058 1.64582 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.09845 -0.00009 0.00000 -0.00031 -0.00032 2.09814 D30 -2.16746 -0.00014 0.00000 -0.00127 -0.00128 -2.16873 D31 -2.09845 0.00009 0.00000 0.00031 0.00032 -2.09814 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.01727 -0.00005 0.00000 -0.00096 -0.00096 2.01631 D34 2.16746 0.00014 0.00000 0.00127 0.00128 2.16873 D35 -2.01727 0.00005 0.00000 0.00096 0.00096 -2.01631 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 1.13171 -0.00022 0.00000 -0.00161 -0.00161 1.13009 D38 -0.60147 -0.00016 0.00000 -0.00353 -0.00353 -0.60500 D39 3.06567 0.00021 0.00000 0.00185 0.00185 3.06752 D40 -1.64640 0.00007 0.00000 0.00058 0.00058 -1.64582 D41 2.90361 0.00012 0.00000 -0.00134 -0.00134 2.90227 D42 0.28756 0.00049 0.00000 0.00404 0.00404 0.29160 Item Value Threshold Converged? Maximum Force 0.000702 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.004559 0.001800 NO RMS Displacement 0.001540 0.001200 NO Predicted change in Energy=-9.288549D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.864608 0.383496 -0.531997 2 1 0 1.449769 -0.516945 -0.516466 3 1 0 0.156316 0.443843 -1.337363 4 6 0 -0.680889 -0.108953 0.861745 5 1 0 -0.392619 -1.103995 1.145016 6 1 0 -1.428059 -0.060995 0.091441 7 6 0 -0.612875 0.912607 1.789345 8 1 0 -0.019799 0.745683 2.672148 9 6 0 -0.894674 2.221695 1.446933 10 1 0 -1.656644 2.413900 0.714650 11 1 0 -0.765761 3.000135 2.175487 12 6 0 1.395336 1.552493 -0.021677 13 6 0 0.649659 2.713774 0.054239 14 1 0 2.256046 1.470847 0.619771 15 1 0 -0.070168 2.919407 -0.716048 16 1 0 1.071101 3.585424 0.518989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073988 0.000000 3 H 1.074213 1.808316 0.000000 4 C 2.138594 2.570141 2.417141 0.000000 5 H 2.570141 2.549420 2.976464 1.073988 0.000000 6 H 2.417141 2.976464 2.192393 1.074213 1.808316 7 C 2.802061 3.408062 3.253875 1.381540 2.128463 8 H 3.343637 3.731102 4.024712 2.108317 2.427435 9 C 3.223385 4.105058 3.466647 2.412482 3.376896 10 H 3.468916 4.444693 3.373234 2.708971 3.762786 11 H 4.103093 4.952276 4.441281 3.376322 4.247940 12 C 1.381540 2.128463 2.120213 2.802061 3.408062 13 C 2.412482 3.376896 2.707865 3.223385 4.105058 14 H 2.108317 2.427435 3.048602 3.343637 3.731102 15 H 2.708971 3.762786 2.562371 3.468916 4.444693 16 H 3.376322 4.247940 3.761968 4.103093 4.952276 6 7 8 9 10 6 H 0.000000 7 C 2.120213 0.000000 8 H 3.048602 1.076542 0.000000 9 C 2.707865 1.382161 2.108357 0.000000 10 H 2.562371 2.120921 3.048607 1.074141 0.000000 11 H 3.761968 2.128439 2.426043 1.073955 1.808698 12 C 3.253875 2.778879 3.148054 2.801569 3.255576 13 C 3.466647 2.801569 3.342904 2.136984 2.417664 14 H 4.024712 3.148054 3.149221 3.342904 4.025853 15 H 3.373234 3.255576 4.025853 2.417664 2.195299 16 H 4.441281 3.404928 3.726968 2.566147 2.975121 11 12 13 14 15 11 H 0.000000 12 C 3.404928 0.000000 13 C 2.566147 1.382161 0.000000 14 H 3.726968 1.076542 2.108357 0.000000 15 H 2.975121 2.120921 1.074141 3.048607 0.000000 16 H 2.541774 2.128439 1.073955 2.426043 1.808698 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.372020 -1.161226 1.069297 2 1 0 -1.242084 -1.756410 1.274710 3 1 0 0.556535 -1.700666 1.096197 4 6 0 -0.372020 -1.161226 -1.069297 5 1 0 -1.242084 -1.756410 -1.274710 6 1 0 0.556535 -1.700666 -1.096197 7 6 0 -0.372020 0.182709 -1.389440 8 1 0 -1.323498 0.651051 -1.574610 9 6 0 0.692612 1.003636 -1.068492 10 1 0 1.687114 0.598798 -1.097650 11 1 0 0.630499 2.056516 -1.270887 12 6 0 -0.372020 0.182709 1.389440 13 6 0 0.692612 1.003636 1.068492 14 1 0 -1.323498 0.651051 1.574610 15 1 0 1.687114 0.598798 1.097650 16 1 0 0.630499 2.056516 1.270887 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5348913 3.7616045 2.3816402 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.8493541578 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "D:\Physical\Part 1 - Cope Rearrangement\boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.973991 0.000000 0.000000 0.226588 Ang= 26.19 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.602786903 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000567406 0.000163201 0.000034219 2 1 0.000081725 0.000074023 -0.000071482 3 1 -0.000153890 0.000032632 0.000112333 4 6 -0.000047334 -0.000032677 0.000588597 5 1 -0.000095605 0.000017520 0.000088435 6 1 0.000101799 0.000114104 -0.000118249 7 6 -0.001018187 -0.000006072 -0.000006136 8 1 0.000394535 0.000112696 -0.000500738 9 6 0.000621821 -0.000227135 0.000268951 10 1 0.000079184 -0.000008051 -0.000176767 11 1 -0.000351580 -0.000070872 0.000140308 12 6 0.000041553 0.000331599 -0.000961818 13 6 0.000301257 -0.000329277 0.000558038 14 1 -0.000526730 -0.000180852 0.000330067 15 1 -0.000167349 -0.000086605 0.000045558 16 1 0.000171395 0.000095766 -0.000331316 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018187 RMS 0.000326391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000395354 RMS 0.000146992 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 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14569 0.00584 0.01304 0.01398 0.01976 Eigenvalues --- 0.03556 0.04082 0.04497 0.05266 0.05368 Eigenvalues --- 0.06265 0.06416 0.06458 0.06600 0.07440 Eigenvalues --- 0.07722 0.07858 0.08134 0.08280 0.08674 Eigenvalues --- 0.09758 0.10676 0.12585 0.15003 0.15125 Eigenvalues --- 0.15915 0.19244 0.26627 0.34341 0.34341 Eigenvalues --- 0.34363 0.34400 0.34536 0.34536 0.34569 Eigenvalues --- 0.34580 0.34598 0.36503 0.38572 0.40599 Eigenvalues --- 0.40644 0.501781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R12 R3 R13 R9 R7 1 0.60643 -0.58316 -0.17789 -0.17789 0.16045 R4 D39 D23 D11 D18 1 0.16045 -0.11201 0.11201 -0.11152 0.11152 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00739 0.00168 -0.00017 -0.14569 2 R2 -0.00690 0.00038 0.00000 0.00584 3 R3 0.33028 -0.58316 -0.00036 0.01304 4 R4 -0.04761 0.16045 0.00000 0.01398 5 R5 -0.00739 0.00168 0.00000 0.01976 6 R6 -0.00690 0.00038 -0.00008 0.03556 7 R7 -0.04761 0.16045 0.00000 0.04082 8 R8 -0.00371 -0.00464 -0.00017 0.04497 9 R9 0.02971 -0.17789 0.00000 0.05266 10 R10 -0.00231 -0.00030 0.00042 0.05368 11 R11 -0.00196 -0.00195 0.00000 0.06265 12 R12 -0.48377 0.60643 0.00000 0.06416 13 R13 0.02971 -0.17789 0.00010 0.06458 14 R14 -0.00371 -0.00464 0.00000 0.06600 15 R15 -0.00231 -0.00030 -0.00013 0.07440 16 R16 -0.00196 -0.00195 0.00013 0.07722 17 A1 -0.01026 -0.00169 0.00000 0.07858 18 A2 -0.03218 -0.00045 0.00006 0.08134 19 A3 0.00607 -0.03514 0.00000 0.08280 20 A4 0.02121 0.02547 0.00000 0.08674 21 A5 0.00198 -0.02983 -0.00006 0.09758 22 A6 0.01455 0.10346 0.00007 0.10676 23 A7 -0.03218 -0.00045 0.00061 0.12585 24 A8 0.02121 0.02547 0.00000 0.15003 25 A9 0.01455 0.10346 0.00011 0.15125 26 A10 -0.01026 -0.00169 0.00000 0.15915 27 A11 0.00607 -0.03514 0.00000 0.19244 28 A12 0.00198 -0.02983 0.00054 0.26627 29 A13 -0.01319 0.00093 0.00000 0.34341 30 A14 -0.01478 0.01089 0.00000 0.34341 31 A15 -0.02130 -0.01547 0.00001 0.34363 32 A16 -0.01294 0.02352 0.00006 0.34400 33 A17 -0.04613 0.03575 0.00000 0.34536 34 A18 0.16770 -0.09981 0.00000 0.34536 35 A19 -0.02158 0.01079 0.00000 0.34569 36 A20 -0.00825 -0.03761 0.00000 0.34580 37 A21 -0.00758 0.00174 0.00000 0.34598 38 A22 -0.01478 0.01089 -0.00051 0.36503 39 A23 -0.01319 0.00093 0.00000 0.38572 40 A24 -0.02130 -0.01547 0.00000 0.40599 41 A25 0.16770 -0.09981 -0.00006 0.40644 42 A26 -0.00825 -0.03761 -0.00072 0.50178 43 A27 -0.00758 0.00174 0.000001000.00000 44 A28 -0.01294 0.02352 0.000001000.00000 45 A29 -0.04613 0.03575 0.000001000.00000 46 A30 -0.02158 0.01079 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 0.00958 -0.00402 0.000001000.00000 49 D3 -0.00107 0.00234 0.000001000.00000 50 D4 -0.00958 0.00402 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.01065 0.00636 0.000001000.00000 53 D7 0.00107 -0.00234 0.000001000.00000 54 D8 0.01065 -0.00636 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.24799 -0.09697 0.000001000.00000 57 D11 0.09204 -0.11152 0.000001000.00000 58 D12 0.25560 0.04067 0.000001000.00000 59 D13 0.09965 0.02613 0.000001000.00000 60 D14 0.22104 -0.04152 0.000001000.00000 61 D15 0.06509 -0.05607 0.000001000.00000 62 D16 -0.06509 0.05607 0.000001000.00000 63 D17 -0.22104 0.04152 0.000001000.00000 64 D18 -0.09204 0.11152 0.000001000.00000 65 D19 -0.24799 0.09697 0.000001000.00000 66 D20 -0.09965 -0.02613 0.000001000.00000 67 D21 -0.25560 -0.04067 0.000001000.00000 68 D22 0.22991 -0.03543 0.000001000.00000 69 D23 0.05750 0.11201 0.000001000.00000 70 D24 0.14364 0.06123 0.000001000.00000 71 D25 0.07566 -0.04669 0.000001000.00000 72 D26 -0.09676 0.10074 0.000001000.00000 73 D27 -0.01061 0.04996 0.000001000.00000 74 D28 0.00000 0.00000 0.000001000.00000 75 D29 0.01269 -0.00349 0.000001000.00000 76 D30 -0.01222 -0.00070 0.000001000.00000 77 D31 -0.01269 0.00349 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.02492 0.00279 0.000001000.00000 80 D34 0.01222 0.00070 0.000001000.00000 81 D35 0.02492 -0.00279 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.14364 -0.06123 0.000001000.00000 84 D38 -0.22991 0.03543 0.000001000.00000 85 D39 -0.05750 -0.11201 0.000001000.00000 86 D40 0.01061 -0.04996 0.000001000.00000 87 D41 -0.07566 0.04669 0.000001000.00000 88 D42 0.09676 -0.10074 0.000001000.00000 RFO step: Lambda0=1.984787931D-07 Lambda=-2.10368754D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00198883 RMS(Int)= 0.00000684 Iteration 2 RMS(Cart)= 0.00000631 RMS(Int)= 0.00000434 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000434 ClnCor: largest displacement from symmetrization is 4.17D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02954 -0.00002 0.00000 -0.00002 -0.00002 2.02952 R2 2.02997 0.00002 0.00000 0.00019 0.00019 2.03016 R3 4.04136 0.00034 0.00000 -0.00706 -0.00706 4.03430 R4 2.61073 -0.00037 0.00000 -0.00064 -0.00064 2.61009 R5 2.02954 -0.00002 0.00000 -0.00002 -0.00002 2.02952 R6 2.02997 0.00002 0.00000 0.00019 0.00019 2.03016 R7 2.61073 -0.00037 0.00000 -0.00064 -0.00064 2.61009 R8 2.03437 -0.00021 0.00000 -0.00038 -0.00038 2.03399 R9 2.61191 -0.00040 0.00000 -0.00122 -0.00122 2.61069 R10 2.02983 0.00006 0.00000 0.00061 0.00061 2.03044 R11 2.02948 0.00000 0.00000 0.00015 0.00015 2.02963 R12 4.03832 0.00010 0.00000 -0.00300 -0.00300 4.03531 R13 2.61191 -0.00040 0.00000 -0.00122 -0.00122 2.61069 R14 2.03437 -0.00021 0.00000 -0.00038 -0.00038 2.03399 R15 2.02983 0.00006 0.00000 0.00061 0.00061 2.03044 R16 2.02948 0.00000 0.00000 0.00015 0.00015 2.02963 A1 2.00115 0.00004 0.00000 -0.00032 -0.00032 2.00083 A2 1.76324 0.00012 0.00000 0.00132 0.00132 1.76457 A3 2.08837 -0.00003 0.00000 -0.00016 -0.00017 2.08821 A4 1.59584 -0.00012 0.00000 -0.00103 -0.00103 1.59481 A5 2.07453 0.00001 0.00000 -0.00083 -0.00083 2.07370 A6 1.80465 -0.00003 0.00000 0.00209 0.00209 1.80674 A7 1.76324 0.00012 0.00000 0.00132 0.00132 1.76457 A8 1.59584 -0.00012 0.00000 -0.00103 -0.00103 1.59481 A9 1.80465 -0.00003 0.00000 0.00209 0.00209 1.80674 A10 2.00115 0.00004 0.00000 -0.00032 -0.00032 2.00083 A11 2.08837 -0.00003 0.00000 -0.00016 -0.00017 2.08821 A12 2.07453 0.00001 0.00000 -0.00083 -0.00083 2.07370 A13 2.05224 -0.00019 0.00000 -0.00140 -0.00141 2.05083 A14 2.12230 0.00028 0.00000 0.00009 0.00008 2.12238 A15 2.05142 -0.00014 0.00000 -0.00131 -0.00132 2.05010 A16 2.07487 -0.00002 0.00000 -0.00123 -0.00124 2.07364 A17 2.08746 -0.00004 0.00000 -0.00032 -0.00033 2.08712 A18 1.80514 0.00002 0.00000 0.00134 0.00134 1.80648 A19 2.00196 0.00000 0.00000 -0.00261 -0.00263 1.99934 A20 1.59794 -0.00012 0.00000 0.00153 0.00153 1.59947 A21 1.76039 0.00022 0.00000 0.00511 0.00511 1.76549 A22 2.12230 0.00028 0.00000 0.00009 0.00008 2.12238 A23 2.05224 -0.00019 0.00000 -0.00140 -0.00141 2.05083 A24 2.05142 -0.00014 0.00000 -0.00131 -0.00132 2.05010 A25 1.80514 0.00002 0.00000 0.00134 0.00134 1.80648 A26 1.59794 -0.00012 0.00000 0.00153 0.00153 1.59947 A27 1.76039 0.00022 0.00000 0.00511 0.00511 1.76549 A28 2.07487 -0.00002 0.00000 -0.00123 -0.00124 2.07364 A29 2.08746 -0.00004 0.00000 -0.00032 -0.00033 2.08712 A30 2.00196 0.00000 0.00000 -0.00261 -0.00263 1.99934 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.01535 -0.00003 0.00000 0.00040 0.00040 -2.01495 D3 2.17075 0.00000 0.00000 0.00121 0.00121 2.17197 D4 2.01535 0.00003 0.00000 -0.00040 -0.00040 2.01495 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.09709 0.00003 0.00000 0.00081 0.00081 -2.09627 D7 -2.17075 0.00000 0.00000 -0.00121 -0.00121 -2.17197 D8 2.09709 -0.00003 0.00000 -0.00081 -0.00081 2.09627 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.07092 0.00004 0.00000 0.00041 0.00041 -3.07051 D11 -0.29516 -0.00016 0.00000 -0.00792 -0.00792 -0.30308 D12 0.60234 0.00000 0.00000 0.00320 0.00320 0.60554 D13 -2.90509 -0.00021 0.00000 -0.00512 -0.00512 -2.91022 D14 -1.12985 0.00016 0.00000 0.00345 0.00345 -1.12640 D15 1.64591 -0.00005 0.00000 -0.00488 -0.00487 1.64103 D16 -1.64591 0.00005 0.00000 0.00488 0.00487 -1.64103 D17 1.12985 -0.00016 0.00000 -0.00345 -0.00345 1.12640 D18 0.29516 0.00016 0.00000 0.00792 0.00792 0.30308 D19 3.07092 -0.00004 0.00000 -0.00041 -0.00041 3.07051 D20 2.90509 0.00021 0.00000 0.00512 0.00512 2.91022 D21 -0.60234 0.00000 0.00000 -0.00320 -0.00320 -0.60554 D22 0.60500 0.00000 0.00000 0.00604 0.00603 0.61103 D23 -3.06752 -0.00013 0.00000 -0.00332 -0.00331 -3.07084 D24 -1.13009 0.00013 0.00000 0.00383 0.00383 -1.12627 D25 -2.90227 -0.00022 0.00000 -0.00230 -0.00230 -2.90457 D26 -0.29160 -0.00035 0.00000 -0.01165 -0.01165 -0.30326 D27 1.64582 -0.00008 0.00000 -0.00451 -0.00451 1.64131 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.09814 -0.00005 0.00000 -0.00061 -0.00061 2.09753 D30 -2.16873 -0.00005 0.00000 -0.00232 -0.00233 -2.17106 D31 -2.09814 0.00005 0.00000 0.00061 0.00061 -2.09753 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.01631 0.00000 0.00000 -0.00171 -0.00171 2.01460 D34 2.16873 0.00005 0.00000 0.00232 0.00233 2.17106 D35 -2.01631 0.00000 0.00000 0.00171 0.00171 -2.01460 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 1.13009 -0.00013 0.00000 -0.00383 -0.00383 1.12627 D38 -0.60500 0.00000 0.00000 -0.00604 -0.00603 -0.61103 D39 3.06752 0.00013 0.00000 0.00332 0.00331 3.07084 D40 -1.64582 0.00008 0.00000 0.00451 0.00451 -1.64131 D41 2.90227 0.00022 0.00000 0.00230 0.00230 2.90457 D42 0.29160 0.00035 0.00000 0.01165 0.01165 0.30326 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000147 0.000300 YES Maximum Displacement 0.007327 0.001800 NO RMS Displacement 0.001990 0.001200 NO Predicted change in Energy=-1.042999D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.863558 0.383393 -0.530331 2 1 0 1.449342 -0.516650 -0.516106 3 1 0 0.154376 0.443549 -1.335063 4 6 0 -0.679238 -0.108196 0.860976 5 1 0 -0.392359 -1.103481 1.144756 6 1 0 -1.425708 -0.059922 0.089872 7 6 0 -0.614086 0.912459 1.789269 8 1 0 -0.017908 0.746160 2.669852 9 6 0 -0.893507 2.221389 1.446899 10 1 0 -1.656878 2.413670 0.715621 11 1 0 -0.769639 2.998633 2.177719 12 6 0 1.395366 1.552742 -0.022873 13 6 0 0.649677 2.713102 0.055242 14 1 0 2.253640 1.469955 0.621350 15 1 0 -0.069166 2.919571 -0.716191 16 1 0 1.073876 3.586042 0.515221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073975 0.000000 3 H 1.074314 1.808206 0.000000 4 C 2.134857 2.567886 2.412866 0.000000 5 H 2.567886 2.548470 2.973504 1.073975 0.000000 6 H 2.412866 2.973504 2.186456 1.074314 1.808206 7 C 2.800694 3.408055 3.251439 1.381199 2.128045 8 H 3.339124 3.727981 4.020024 2.106968 2.426377 9 C 3.221017 4.103558 3.463825 2.411677 3.375974 10 H 3.467999 4.444382 3.371546 2.708638 3.762116 11 H 4.103699 4.953563 4.440934 3.375555 4.246963 12 C 1.381199 2.128045 2.119482 2.800694 3.408055 13 C 2.411677 3.375974 2.707238 3.221017 4.103558 14 H 2.106968 2.426377 3.047617 3.339124 3.727981 15 H 2.708638 3.762116 2.561963 3.467999 4.444382 16 H 3.375555 4.246963 3.760889 4.103699 4.953563 6 7 8 9 10 6 H 0.000000 7 C 2.119482 0.000000 8 H 3.047617 1.076341 0.000000 9 C 2.707238 1.381517 2.106796 0.000000 10 H 2.561963 2.119851 3.047266 1.074465 0.000000 11 H 3.760889 2.127724 2.425062 1.074034 1.807513 12 C 3.251439 2.780596 3.146217 2.801118 3.256189 13 C 3.463825 2.801118 3.339269 2.135395 2.417841 14 H 4.020024 3.146217 3.143273 3.339269 4.023882 15 H 3.371546 3.256189 4.023882 2.417841 2.197010 16 H 4.440934 3.408878 3.728183 2.569221 2.978528 11 12 13 14 15 11 H 0.000000 12 C 3.408878 0.000000 13 C 2.569221 1.381517 0.000000 14 H 3.728183 1.076341 2.106796 0.000000 15 H 2.978528 2.119851 1.074465 3.047266 0.000000 16 H 2.550978 2.127724 1.074034 2.425062 1.807513 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690874 -1.004194 1.067429 2 1 0 0.630353 -2.056330 1.274235 3 1 0 1.685576 -0.599158 1.093228 4 6 0 0.690874 -1.004194 -1.067429 5 1 0 0.630353 -2.056330 -1.274235 6 1 0 1.685576 -0.599158 -1.093228 7 6 0 -0.371160 -0.182276 -1.390298 8 1 0 -1.323840 -0.649210 -1.571637 9 6 0 -0.371160 1.161047 -1.067697 10 1 0 0.557284 1.700969 -1.098505 11 1 0 -1.240693 1.756265 -1.275489 12 6 0 -0.371160 -0.182276 1.390298 13 6 0 -0.371160 1.161047 1.067697 14 1 0 -1.323840 -0.649210 1.571637 15 1 0 0.557284 1.700969 1.098505 16 1 0 -1.240693 1.756265 1.275489 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5387202 3.7650575 2.3832506 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.9310888799 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "D:\Physical\Part 1 - Cope Rearrangement\boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.897604 0.000000 0.000000 -0.440802 Ang= -52.31 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.602793401 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000317619 -0.000188860 -0.000562967 2 1 0.000047250 0.000022256 -0.000005949 3 1 0.000021786 0.000010875 0.000030154 4 6 -0.000481562 -0.000443507 0.000157741 5 1 -0.000015113 0.000002385 0.000050291 6 1 0.000023815 0.000011522 0.000028325 7 6 0.000161897 -0.000139021 0.000148897 8 1 0.000189711 -0.000015668 -0.000108604 9 6 -0.000484718 0.000550759 0.000136646 10 1 0.000311450 -0.000025745 -0.000224707 11 1 0.000070701 -0.000012041 0.000013252 12 6 0.000179316 -0.000133470 0.000133189 13 6 -0.000033017 0.000694687 -0.000270701 14 1 -0.000105527 -0.000109741 0.000157644 15 1 -0.000216953 -0.000194113 0.000251812 16 1 0.000013344 -0.000030317 0.000064978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000694687 RMS 0.000231294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000491133 RMS 0.000127170 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 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14830 0.00583 0.01396 0.01532 0.01983 Eigenvalues --- 0.02261 0.04084 0.04363 0.05265 0.05654 Eigenvalues --- 0.06264 0.06427 0.06611 0.07060 0.07296 Eigenvalues --- 0.07642 0.07849 0.08284 0.08321 0.08682 Eigenvalues --- 0.09763 0.10760 0.11163 0.14965 0.15060 Eigenvalues --- 0.15941 0.19262 0.25710 0.34341 0.34341 Eigenvalues --- 0.34364 0.34404 0.34536 0.34536 0.34568 Eigenvalues --- 0.34587 0.34598 0.36043 0.38572 0.40603 Eigenvalues --- 0.40651 0.509791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R12 R3 R13 R9 R7 1 0.60442 -0.57279 -0.18226 -0.18226 0.15571 R4 D42 D26 D39 D23 1 0.15571 -0.12876 0.12876 -0.12062 0.12062 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00737 0.00135 -0.00038 -0.14830 2 R2 -0.00686 0.00078 0.00000 0.00583 3 R3 0.32925 -0.57279 0.00000 0.01396 4 R4 -0.04764 0.15571 0.00016 0.01532 5 R5 -0.00737 0.00135 0.00000 0.01983 6 R6 -0.00686 0.00078 -0.00030 0.02261 7 R7 -0.04764 0.15571 0.00000 0.04084 8 R8 -0.00374 -0.00556 -0.00006 0.04363 9 R9 0.02956 -0.18226 0.00000 0.05265 10 R10 -0.00222 -0.00068 0.00008 0.05654 11 R11 -0.00193 -0.00274 0.00000 0.06264 12 R12 -0.48349 0.60442 0.00000 0.06427 13 R13 0.02956 -0.18226 0.00000 0.06611 14 R14 -0.00374 -0.00556 0.00016 0.07060 15 R15 -0.00222 -0.00068 -0.00031 0.07296 16 R16 -0.00193 -0.00274 0.00009 0.07642 17 A1 -0.01042 0.00150 0.00000 0.07849 18 A2 -0.03191 -0.01004 0.00000 0.08284 19 A3 0.00603 -0.03419 -0.00023 0.08321 20 A4 0.02142 0.03114 0.00000 0.08682 21 A5 0.00189 -0.02776 -0.00005 0.09763 22 A6 0.01464 0.09547 -0.00003 0.10760 23 A7 -0.03191 -0.01004 0.00044 0.11163 24 A8 0.02142 0.03114 0.00000 0.14965 25 A9 0.01464 0.09547 0.00009 0.15060 26 A10 -0.01042 0.00150 0.00000 0.15941 27 A11 0.00603 -0.03419 0.00000 0.19262 28 A12 0.00189 -0.02776 0.00028 0.25710 29 A13 -0.01390 0.00626 0.00000 0.34341 30 A14 -0.01505 0.00589 0.00000 0.34341 31 A15 -0.02183 -0.00983 -0.00004 0.34364 32 A16 -0.01347 0.02668 -0.00006 0.34404 33 A17 -0.04697 0.03802 0.00000 0.34536 34 A18 0.16761 -0.10533 0.00000 0.34536 35 A19 -0.02213 0.02168 -0.00002 0.34568 36 A20 -0.00772 -0.04187 -0.00005 0.34587 37 A21 -0.00699 -0.01696 0.00000 0.34598 38 A22 -0.01505 0.00589 -0.00003 0.36043 39 A23 -0.01390 0.00626 0.00000 0.38572 40 A24 -0.02183 -0.00983 0.00000 0.40603 41 A25 0.16761 -0.10533 0.00017 0.40651 42 A26 -0.00772 -0.04187 0.00080 0.50979 43 A27 -0.00699 -0.01696 0.000001000.00000 44 A28 -0.01347 0.02668 0.000001000.00000 45 A29 -0.04697 0.03802 0.000001000.00000 46 A30 -0.02213 0.02168 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 0.00962 -0.00746 0.000001000.00000 49 D3 -0.00104 -0.00359 0.000001000.00000 50 D4 -0.00962 0.00746 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.01066 0.00387 0.000001000.00000 53 D7 0.00104 0.00359 0.000001000.00000 54 D8 0.01066 -0.00387 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.24779 -0.09607 0.000001000.00000 57 D11 0.09078 -0.09121 0.000001000.00000 58 D12 0.25605 0.02702 0.000001000.00000 59 D13 0.09903 0.03188 0.000001000.00000 60 D14 0.22122 -0.05770 0.000001000.00000 61 D15 0.06420 -0.05284 0.000001000.00000 62 D16 -0.06420 0.05284 0.000001000.00000 63 D17 -0.22122 0.05770 0.000001000.00000 64 D18 -0.09078 0.09121 0.000001000.00000 65 D19 -0.24779 0.09607 0.000001000.00000 66 D20 -0.09903 -0.03188 0.000001000.00000 67 D21 -0.25605 -0.02702 0.000001000.00000 68 D22 0.23057 -0.06023 0.000001000.00000 69 D23 0.05733 0.12062 0.000001000.00000 70 D24 0.14403 0.04361 0.000001000.00000 71 D25 0.07523 -0.05209 0.000001000.00000 72 D26 -0.09801 0.12876 0.000001000.00000 73 D27 -0.01130 0.05175 0.000001000.00000 74 D28 0.00000 0.00000 0.000001000.00000 75 D29 0.01265 -0.00271 0.000001000.00000 76 D30 -0.01274 0.00771 0.000001000.00000 77 D31 -0.01265 0.00271 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.02539 0.01042 0.000001000.00000 80 D34 0.01274 -0.00771 0.000001000.00000 81 D35 0.02539 -0.01042 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.14403 -0.04361 0.000001000.00000 84 D38 -0.23057 0.06023 0.000001000.00000 85 D39 -0.05733 -0.12062 0.000001000.00000 86 D40 0.01130 -0.05175 0.000001000.00000 87 D41 -0.07523 0.05209 0.000001000.00000 88 D42 0.09801 -0.12876 0.000001000.00000 RFO step: Lambda0=9.766800100D-07 Lambda=-1.17481886D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00117023 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 ClnCor: largest displacement from symmetrization is 1.98D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02952 0.00001 0.00000 -0.00008 -0.00008 2.02944 R2 2.03016 -0.00004 0.00000 -0.00012 -0.00012 2.03004 R3 4.03430 0.00046 0.00000 0.00620 0.00620 4.04050 R4 2.61009 0.00029 0.00000 0.00049 0.00049 2.61057 R5 2.02952 0.00001 0.00000 -0.00008 -0.00008 2.02944 R6 2.03016 -0.00004 0.00000 -0.00012 -0.00012 2.03004 R7 2.61009 0.00029 0.00000 0.00049 0.00049 2.61057 R8 2.03399 0.00002 0.00000 0.00021 0.00021 2.03420 R9 2.61069 0.00049 0.00000 0.00007 0.00007 2.61076 R10 2.03044 -0.00007 0.00000 -0.00026 -0.00026 2.03019 R11 2.02963 0.00001 0.00000 -0.00012 -0.00012 2.02951 R12 4.03531 -0.00015 0.00000 0.00701 0.00701 4.04233 R13 2.61069 0.00049 0.00000 0.00007 0.00007 2.61076 R14 2.03399 0.00002 0.00000 0.00021 0.00021 2.03420 R15 2.03044 -0.00007 0.00000 -0.00026 -0.00026 2.03019 R16 2.02963 0.00001 0.00000 -0.00012 -0.00012 2.02951 A1 2.00083 0.00000 0.00000 0.00045 0.00045 2.00128 A2 1.76457 0.00007 0.00000 -0.00108 -0.00108 1.76349 A3 2.08821 -0.00001 0.00000 0.00042 0.00042 2.08862 A4 1.59481 0.00005 0.00000 -0.00011 -0.00011 1.59470 A5 2.07370 0.00001 0.00000 0.00054 0.00054 2.07424 A6 1.80674 -0.00012 0.00000 -0.00147 -0.00147 1.80527 A7 1.76457 0.00007 0.00000 -0.00108 -0.00108 1.76349 A8 1.59481 0.00005 0.00000 -0.00011 -0.00011 1.59470 A9 1.80674 -0.00012 0.00000 -0.00147 -0.00147 1.80527 A10 2.00083 0.00000 0.00000 0.00045 0.00045 2.00128 A11 2.08821 -0.00001 0.00000 0.00042 0.00042 2.08862 A12 2.07370 0.00001 0.00000 0.00054 0.00054 2.07424 A13 2.05083 -0.00013 0.00000 -0.00018 -0.00018 2.05065 A14 2.12238 0.00021 0.00000 0.00062 0.00062 2.12300 A15 2.05010 -0.00007 0.00000 0.00008 0.00008 2.05018 A16 2.07364 0.00005 0.00000 0.00079 0.00078 2.07442 A17 2.08712 0.00001 0.00000 0.00100 0.00099 2.08812 A18 1.80648 -0.00002 0.00000 -0.00159 -0.00159 1.80489 A19 1.99934 0.00007 0.00000 0.00115 0.00114 2.00048 A20 1.59947 -0.00016 0.00000 -0.00256 -0.00256 1.59691 A21 1.76549 -0.00005 0.00000 -0.00151 -0.00151 1.76398 A22 2.12238 0.00021 0.00000 0.00062 0.00062 2.12300 A23 2.05083 -0.00013 0.00000 -0.00018 -0.00018 2.05065 A24 2.05010 -0.00007 0.00000 0.00008 0.00008 2.05018 A25 1.80648 -0.00002 0.00000 -0.00159 -0.00159 1.80489 A26 1.59947 -0.00016 0.00000 -0.00256 -0.00256 1.59691 A27 1.76549 -0.00005 0.00000 -0.00151 -0.00151 1.76398 A28 2.07364 0.00005 0.00000 0.00079 0.00078 2.07442 A29 2.08712 0.00001 0.00000 0.00100 0.00099 2.08812 A30 1.99934 0.00007 0.00000 0.00115 0.00114 2.00048 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.01495 -0.00002 0.00000 -0.00030 -0.00030 -2.01525 D3 2.17197 -0.00003 0.00000 -0.00059 -0.00059 2.17138 D4 2.01495 0.00002 0.00000 0.00030 0.00030 2.01525 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.09627 0.00000 0.00000 -0.00029 -0.00029 -2.09656 D7 -2.17197 0.00003 0.00000 0.00059 0.00059 -2.17138 D8 2.09627 0.00000 0.00000 0.00029 0.00029 2.09656 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.07051 -0.00001 0.00000 -0.00071 -0.00071 -3.07122 D11 -0.30308 0.00000 0.00000 0.00086 0.00086 -0.30222 D12 0.60554 -0.00002 0.00000 -0.00373 -0.00373 0.60181 D13 -2.91022 -0.00002 0.00000 -0.00216 -0.00216 -2.91238 D14 -1.12640 -0.00001 0.00000 -0.00289 -0.00289 -1.12929 D15 1.64103 -0.00001 0.00000 -0.00133 -0.00133 1.63971 D16 -1.64103 0.00001 0.00000 0.00133 0.00133 -1.63971 D17 1.12640 0.00001 0.00000 0.00289 0.00289 1.12929 D18 0.30308 0.00000 0.00000 -0.00086 -0.00086 0.30222 D19 3.07051 0.00001 0.00000 0.00071 0.00071 3.07122 D20 2.91022 0.00002 0.00000 0.00216 0.00216 2.91238 D21 -0.60554 0.00002 0.00000 0.00373 0.00373 -0.60181 D22 0.61103 -0.00025 0.00000 -0.00657 -0.00657 0.60446 D23 -3.07084 0.00002 0.00000 -0.00031 -0.00030 -3.07114 D24 -1.12627 -0.00006 0.00000 -0.00283 -0.00283 -1.12910 D25 -2.90457 -0.00026 0.00000 -0.00506 -0.00506 -2.90963 D26 -0.30326 0.00001 0.00000 0.00121 0.00121 -0.30205 D27 1.64131 -0.00007 0.00000 -0.00132 -0.00132 1.63999 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.09753 0.00000 0.00000 -0.00021 -0.00021 2.09732 D30 -2.17106 0.00002 0.00000 0.00019 0.00019 -2.17087 D31 -2.09753 0.00000 0.00000 0.00021 0.00021 -2.09732 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.01460 0.00003 0.00000 0.00039 0.00039 2.01499 D34 2.17106 -0.00002 0.00000 -0.00019 -0.00019 2.17087 D35 -2.01460 -0.00003 0.00000 -0.00039 -0.00039 -2.01499 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 1.12627 0.00006 0.00000 0.00283 0.00283 1.12910 D38 -0.61103 0.00025 0.00000 0.00657 0.00657 -0.60446 D39 3.07084 -0.00002 0.00000 0.00031 0.00030 3.07114 D40 -1.64131 0.00007 0.00000 0.00132 0.00132 -1.63999 D41 2.90457 0.00026 0.00000 0.00506 0.00506 2.90963 D42 0.30326 -0.00001 0.00000 -0.00121 -0.00121 0.30205 Item Value Threshold Converged? Maximum Force 0.000491 0.000450 NO RMS Force 0.000127 0.000300 YES Maximum Displacement 0.004225 0.001800 NO RMS Displacement 0.001170 0.001200 YES Predicted change in Energy=-5.385625D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.864512 0.383527 -0.531745 2 1 0 1.449628 -0.516887 -0.516635 3 1 0 0.155258 0.443818 -1.336320 4 6 0 -0.680656 -0.108818 0.861702 5 1 0 -0.392791 -1.103947 1.144875 6 1 0 -1.427021 -0.060352 0.090594 7 6 0 -0.613568 0.912552 1.789453 8 1 0 -0.015672 0.746450 2.669045 9 6 0 -0.895003 2.221346 1.448073 10 1 0 -1.656317 2.413686 0.714869 11 1 0 -0.770015 2.999248 2.177906 12 6 0 1.395486 1.552707 -0.022330 13 6 0 0.650864 2.713913 0.053997 14 1 0 2.252684 1.469228 0.623422 15 1 0 -0.069905 2.919173 -0.715772 16 1 0 1.073864 3.586773 0.515079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073934 0.000000 3 H 1.074252 1.808378 0.000000 4 C 2.138140 2.569911 2.415669 0.000000 5 H 2.569911 2.549463 2.975275 1.073934 0.000000 6 H 2.415669 2.975275 2.189493 1.074252 1.808378 7 C 2.802239 3.408535 3.252885 1.381456 2.128494 8 H 3.339385 3.727155 4.020417 2.107173 2.426784 9 C 3.223841 4.105519 3.466338 2.412351 3.376642 10 H 3.468454 4.444295 3.371878 2.708598 3.762332 11 H 4.105592 4.954853 4.442537 3.376456 4.248018 12 C 1.381456 2.128494 2.119993 2.802239 3.408535 13 C 2.412351 3.376642 2.707755 3.223841 4.105519 14 H 2.107173 2.426784 3.048155 3.339385 3.727155 15 H 2.708598 3.762332 2.561867 3.468454 4.444295 16 H 3.376456 4.248018 3.761606 4.105592 4.954853 6 7 8 9 10 6 H 0.000000 7 C 2.119993 0.000000 8 H 3.048155 1.076454 0.000000 9 C 2.707755 1.381553 2.106968 0.000000 10 H 2.561867 2.120251 3.047983 1.074330 0.000000 11 H 3.761606 2.128303 2.425975 1.073969 1.808008 12 C 3.252885 2.780046 3.144029 2.802767 3.255495 13 C 3.466338 2.802767 3.339710 2.139107 2.418672 14 H 4.020417 3.144029 3.138857 3.339710 4.022519 15 H 3.371878 3.255495 4.022519 2.418672 2.195211 16 H 4.442537 3.409240 3.727479 2.571246 2.978244 11 12 13 14 15 11 H 0.000000 12 C 3.409240 0.000000 13 C 2.571246 1.381553 0.000000 14 H 3.727479 1.076454 2.106968 0.000000 15 H 2.978244 2.120251 1.074330 3.047983 0.000000 16 H 2.551484 2.128303 1.073969 2.425975 1.808008 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.691689 -1.004098 1.069070 2 1 0 0.631365 -2.056428 1.274732 3 1 0 1.686133 -0.598587 1.094746 4 6 0 0.691689 -1.004098 -1.069070 5 1 0 0.631365 -2.056428 -1.274732 6 1 0 1.686133 -0.598587 -1.094746 7 6 0 -0.371564 -0.182574 -1.390023 8 1 0 -1.324392 -0.650211 -1.569429 9 6 0 -0.371564 1.161296 -1.069553 10 1 0 0.556941 1.700995 -1.097606 11 1 0 -1.241414 1.756491 -1.275742 12 6 0 -0.371564 -0.182574 1.390023 13 6 0 -0.371564 1.161296 1.069553 14 1 0 -1.324392 -0.650211 1.569429 15 1 0 0.556941 1.700995 1.097606 16 1 0 -1.241414 1.756491 1.275742 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5358976 3.7601480 2.3809917 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.8519565096 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "D:\Physical\Part 1 - Cope Rearrangement\boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000186 Ang= -0.02 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.602800532 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000075996 -0.000062530 -0.000077903 2 1 0.000080498 0.000043897 -0.000023905 3 1 0.000027016 0.000031859 -0.000013880 4 6 -0.000055951 -0.000104573 0.000041088 5 1 -0.000040709 0.000005276 0.000085401 6 1 -0.000024880 0.000015323 0.000032920 7 6 -0.000077554 0.000014978 0.000037076 8 1 0.000074261 0.000005763 -0.000145708 9 6 -0.000117584 0.000130630 0.000088849 10 1 0.000148770 -0.000045447 -0.000123590 11 1 0.000022517 -0.000044615 0.000048110 12 6 0.000033390 0.000050328 -0.000062974 13 6 0.000045447 0.000182578 -0.000058175 14 1 -0.000142471 -0.000063295 0.000049743 15 1 -0.000107909 -0.000127234 0.000107886 16 1 0.000059163 -0.000032938 0.000015062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182578 RMS 0.000077495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169412 RMS 0.000051227 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 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14358 0.00583 0.01399 0.01660 0.01704 Eigenvalues --- 0.01982 0.04077 0.04309 0.05261 0.05631 Eigenvalues --- 0.06270 0.06420 0.06599 0.07174 0.07308 Eigenvalues --- 0.07648 0.07851 0.08282 0.08382 0.08680 Eigenvalues --- 0.09741 0.10572 0.10862 0.14973 0.15070 Eigenvalues --- 0.15917 0.19252 0.25461 0.34341 0.34341 Eigenvalues --- 0.34364 0.34406 0.34536 0.34536 0.34568 Eigenvalues --- 0.34587 0.34598 0.35987 0.38575 0.40603 Eigenvalues --- 0.40628 0.512551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R3 R12 R13 R9 R7 1 0.59025 -0.58517 0.18030 0.18030 -0.15817 R4 D42 D26 D39 D23 1 -0.15817 0.12660 -0.12660 0.12387 -0.12387 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00742 -0.00131 0.00011 -0.14358 2 R2 -0.00691 -0.00095 0.00000 0.00583 3 R3 0.33030 0.59025 0.00000 0.01399 4 R4 -0.04771 -0.15817 0.00018 0.01660 5 R5 -0.00742 -0.00131 -0.00007 0.01704 6 R6 -0.00691 -0.00095 0.00000 0.01982 7 R7 -0.04771 -0.15817 0.00000 0.04077 8 R8 -0.00374 0.00499 -0.00004 0.04309 9 R9 0.02958 0.18030 0.00000 0.05261 10 R10 -0.00228 0.00076 -0.00004 0.05631 11 R11 -0.00197 0.00276 0.00000 0.06270 12 R12 -0.48388 -0.58517 0.00000 0.06420 13 R13 0.02958 0.18030 0.00000 0.06599 14 R14 -0.00374 0.00499 -0.00004 0.07174 15 R15 -0.00228 0.00076 -0.00010 0.07308 16 R16 -0.00197 0.00276 0.00001 0.07648 17 A1 -0.01021 -0.00131 0.00000 0.07851 18 A2 -0.03219 0.00852 0.00000 0.08282 19 A3 0.00618 0.03887 -0.00006 0.08382 20 A4 0.02085 -0.03644 0.00000 0.08680 21 A5 0.00200 0.02808 -0.00005 0.09741 22 A6 0.01457 -0.09985 0.00023 0.10572 23 A7 -0.03219 0.00852 -0.00018 0.10862 24 A8 0.02085 -0.03644 0.00000 0.14973 25 A9 0.01457 -0.09985 0.00005 0.15070 26 A10 -0.01021 -0.00131 0.00000 0.15917 27 A11 0.00618 0.03887 0.00000 0.19252 28 A12 0.00200 0.02808 0.00021 0.25461 29 A13 -0.01375 -0.00561 0.00000 0.34341 30 A14 -0.01497 -0.00311 0.00000 0.34341 31 A15 -0.02173 0.00818 -0.00001 0.34364 32 A16 -0.01292 -0.02510 -0.00003 0.34406 33 A17 -0.04651 -0.03572 0.00000 0.34536 34 A18 0.16780 0.10065 0.00000 0.34536 35 A19 -0.02181 -0.02316 -0.00001 0.34568 36 A20 -0.00851 0.04593 -0.00003 0.34587 37 A21 -0.00719 0.01496 0.00000 0.34598 38 A22 -0.01497 -0.00311 -0.00016 0.35987 39 A23 -0.01375 -0.00561 0.00000 0.38575 40 A24 -0.02173 0.00818 0.00000 0.40603 41 A25 0.16780 0.10065 0.00001 0.40628 42 A26 -0.00851 0.04593 0.00002 0.51255 43 A27 -0.00719 0.01496 0.000001000.00000 44 A28 -0.01292 -0.02510 0.000001000.00000 45 A29 -0.04651 -0.03572 0.000001000.00000 46 A30 -0.02181 -0.02316 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 0.00958 0.00861 0.000001000.00000 49 D3 -0.00098 0.00653 0.000001000.00000 50 D4 -0.00958 -0.00861 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.01055 -0.00208 0.000001000.00000 53 D7 0.00098 -0.00653 0.000001000.00000 54 D8 0.01055 0.00208 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.24818 0.09086 0.000001000.00000 57 D11 0.09147 0.09094 0.000001000.00000 58 D12 0.25542 -0.04385 0.000001000.00000 59 D13 0.09871 -0.04377 0.000001000.00000 60 D14 0.22128 0.04973 0.000001000.00000 61 D15 0.06457 0.04981 0.000001000.00000 62 D16 -0.06457 -0.04981 0.000001000.00000 63 D17 -0.22128 -0.04973 0.000001000.00000 64 D18 -0.09147 -0.09094 0.000001000.00000 65 D19 -0.24818 -0.09086 0.000001000.00000 66 D20 -0.09871 0.04377 0.000001000.00000 67 D21 -0.25542 0.04385 0.000001000.00000 68 D22 0.22977 0.05494 0.000001000.00000 69 D23 0.05702 -0.12387 0.000001000.00000 70 D24 0.14391 -0.05149 0.000001000.00000 71 D25 0.07472 0.05221 0.000001000.00000 72 D26 -0.09802 -0.12660 0.000001000.00000 73 D27 -0.01114 -0.05421 0.000001000.00000 74 D28 0.00000 0.00000 0.000001000.00000 75 D29 0.01240 0.00421 0.000001000.00000 76 D30 -0.01281 -0.00721 0.000001000.00000 77 D31 -0.01240 -0.00421 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.02521 -0.01142 0.000001000.00000 80 D34 0.01281 0.00721 0.000001000.00000 81 D35 0.02521 0.01142 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.14391 0.05149 0.000001000.00000 84 D38 -0.22977 -0.05494 0.000001000.00000 85 D39 -0.05702 0.12387 0.000001000.00000 86 D40 0.01114 0.05421 0.000001000.00000 87 D41 -0.07472 -0.05221 0.000001000.00000 88 D42 0.09802 0.12660 0.000001000.00000 RFO step: Lambda0=8.319112837D-08 Lambda=-3.66337624D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00102204 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 ClnCor: largest displacement from symmetrization is 1.08D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02944 0.00001 0.00000 -0.00001 -0.00001 2.02943 R2 2.03004 -0.00001 0.00000 -0.00004 -0.00004 2.03000 R3 4.04050 0.00017 0.00000 0.00313 0.00313 4.04363 R4 2.61057 0.00000 0.00000 0.00010 0.00010 2.61067 R5 2.02944 0.00001 0.00000 -0.00001 -0.00001 2.02943 R6 2.03004 -0.00001 0.00000 -0.00004 -0.00004 2.03000 R7 2.61057 0.00000 0.00000 0.00010 0.00010 2.61067 R8 2.03420 -0.00008 0.00000 -0.00015 -0.00015 2.03405 R9 2.61076 0.00001 0.00000 -0.00040 -0.00040 2.61035 R10 2.03019 -0.00003 0.00000 -0.00014 -0.00014 2.03005 R11 2.02951 0.00000 0.00000 -0.00005 -0.00005 2.02946 R12 4.04233 -0.00007 0.00000 0.00306 0.00306 4.04538 R13 2.61076 0.00001 0.00000 -0.00040 -0.00040 2.61035 R14 2.03420 -0.00008 0.00000 -0.00015 -0.00015 2.03405 R15 2.03019 -0.00003 0.00000 -0.00014 -0.00014 2.03005 R16 2.02951 0.00000 0.00000 -0.00005 -0.00005 2.02946 A1 2.00128 0.00002 0.00000 0.00032 0.00032 2.00160 A2 1.76349 0.00008 0.00000 0.00024 0.00024 1.76372 A3 2.08862 -0.00004 0.00000 -0.00022 -0.00022 2.08840 A4 1.59470 0.00003 0.00000 0.00040 0.00040 1.59510 A5 2.07424 -0.00001 0.00000 0.00003 0.00003 2.07428 A6 1.80527 -0.00005 0.00000 -0.00081 -0.00081 1.80446 A7 1.76349 0.00008 0.00000 0.00024 0.00024 1.76372 A8 1.59470 0.00003 0.00000 0.00040 0.00040 1.59510 A9 1.80527 -0.00005 0.00000 -0.00081 -0.00081 1.80446 A10 2.00128 0.00002 0.00000 0.00032 0.00032 2.00160 A11 2.08862 -0.00004 0.00000 -0.00022 -0.00022 2.08840 A12 2.07424 -0.00001 0.00000 0.00003 0.00003 2.07428 A13 2.05065 -0.00009 0.00000 -0.00059 -0.00059 2.05005 A14 2.12300 0.00013 0.00000 0.00065 0.00065 2.12365 A15 2.05018 -0.00005 0.00000 -0.00023 -0.00023 2.04996 A16 2.07442 0.00001 0.00000 0.00014 0.00014 2.07456 A17 2.08812 -0.00003 0.00000 0.00029 0.00028 2.08840 A18 1.80489 -0.00001 0.00000 -0.00075 -0.00075 1.80414 A19 2.00048 0.00006 0.00000 0.00086 0.00086 2.00134 A20 1.59691 -0.00009 0.00000 -0.00186 -0.00186 1.59505 A21 1.76398 0.00001 0.00000 0.00009 0.00009 1.76407 A22 2.12300 0.00013 0.00000 0.00065 0.00065 2.12365 A23 2.05065 -0.00009 0.00000 -0.00059 -0.00059 2.05005 A24 2.05018 -0.00005 0.00000 -0.00023 -0.00023 2.04996 A25 1.80489 -0.00001 0.00000 -0.00075 -0.00075 1.80414 A26 1.59691 -0.00009 0.00000 -0.00186 -0.00186 1.59505 A27 1.76398 0.00001 0.00000 0.00009 0.00009 1.76407 A28 2.07442 0.00001 0.00000 0.00014 0.00014 2.07456 A29 2.08812 -0.00003 0.00000 0.00029 0.00028 2.08840 A30 2.00048 0.00006 0.00000 0.00086 0.00086 2.00134 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.01525 -0.00003 0.00000 -0.00045 -0.00045 -2.01570 D3 2.17138 -0.00003 0.00000 -0.00047 -0.00047 2.17091 D4 2.01525 0.00003 0.00000 0.00045 0.00045 2.01570 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.09656 0.00001 0.00000 -0.00002 -0.00002 -2.09658 D7 -2.17138 0.00003 0.00000 0.00047 0.00047 -2.17091 D8 2.09656 -0.00001 0.00000 0.00002 0.00002 2.09658 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.07122 -0.00002 0.00000 -0.00088 -0.00088 -3.07210 D11 -0.30222 -0.00005 0.00000 -0.00147 -0.00147 -0.30369 D12 0.60181 0.00003 0.00000 -0.00125 -0.00125 0.60056 D13 -2.91238 0.00001 0.00000 -0.00184 -0.00184 -2.91422 D14 -1.12929 0.00002 0.00000 -0.00126 -0.00126 -1.13055 D15 1.63971 0.00000 0.00000 -0.00185 -0.00185 1.63786 D16 -1.63971 0.00000 0.00000 0.00185 0.00185 -1.63786 D17 1.12929 -0.00002 0.00000 0.00126 0.00126 1.13055 D18 0.30222 0.00005 0.00000 0.00147 0.00147 0.30369 D19 3.07122 0.00002 0.00000 0.00088 0.00088 3.07210 D20 2.91238 -0.00001 0.00000 0.00184 0.00184 2.91422 D21 -0.60181 -0.00003 0.00000 0.00125 0.00125 -0.60056 D22 0.60446 -0.00010 0.00000 -0.00390 -0.00390 0.60056 D23 -3.07114 0.00000 0.00000 -0.00101 -0.00101 -3.07215 D24 -1.12910 0.00000 0.00000 -0.00129 -0.00129 -1.13039 D25 -2.90963 -0.00013 0.00000 -0.00457 -0.00457 -2.91420 D26 -0.30205 -0.00003 0.00000 -0.00168 -0.00168 -0.30372 D27 1.63999 -0.00003 0.00000 -0.00195 -0.00195 1.63804 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.09732 -0.00001 0.00000 -0.00052 -0.00052 2.09680 D30 -2.17087 0.00002 0.00000 -0.00005 -0.00005 -2.17093 D31 -2.09732 0.00001 0.00000 0.00052 0.00052 -2.09680 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.01499 0.00004 0.00000 0.00047 0.00047 2.01546 D34 2.17087 -0.00002 0.00000 0.00005 0.00005 2.17093 D35 -2.01499 -0.00004 0.00000 -0.00047 -0.00047 -2.01546 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 1.12910 0.00000 0.00000 0.00129 0.00129 1.13039 D38 -0.60446 0.00010 0.00000 0.00390 0.00390 -0.60056 D39 3.07114 0.00000 0.00000 0.00101 0.00101 3.07215 D40 -1.63999 0.00003 0.00000 0.00195 0.00195 -1.63804 D41 2.90963 0.00013 0.00000 0.00457 0.00457 2.91420 D42 0.30205 0.00003 0.00000 0.00168 0.00168 0.30372 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.003752 0.001800 NO RMS Displacement 0.001022 0.001200 YES Predicted change in Energy=-1.790047D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.864961 0.383641 -0.532479 2 1 0 1.450464 -0.516509 -0.517225 3 1 0 0.156034 0.444086 -1.337300 4 6 0 -0.681406 -0.109086 0.862049 5 1 0 -0.393510 -1.104064 1.145687 6 1 0 -1.428068 -0.060665 0.091258 7 6 0 -0.613409 0.912733 1.789315 8 1 0 -0.013687 0.746854 2.667608 9 6 0 -0.895581 2.221334 1.448669 10 1 0 -1.655412 2.413647 0.714030 11 1 0 -0.770675 2.999186 2.178535 12 6 0 1.395289 1.552775 -0.022146 13 6 0 0.651455 2.714275 0.053538 14 1 0 2.251108 1.468498 0.625197 15 1 0 -0.070722 2.918585 -0.715058 16 1 0 1.074506 3.587125 0.514534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073926 0.000000 3 H 1.074229 1.808539 0.000000 4 C 2.139798 2.571625 2.417527 0.000000 5 H 2.571625 2.551614 2.977246 1.073926 0.000000 6 H 2.417527 2.977246 2.192015 1.074229 1.808539 7 C 2.802899 3.409168 3.253827 1.381507 2.128399 8 H 3.338338 3.725988 4.019921 2.106782 2.426192 9 C 3.225147 4.106635 3.467871 2.412644 3.376707 10 H 3.467995 4.443903 3.371715 2.708280 3.762050 11 H 4.106820 4.955874 4.443919 3.376752 4.248022 12 C 1.381507 2.128399 2.120040 2.802899 3.409168 13 C 2.412644 3.376707 2.708067 3.225147 4.106635 14 H 2.106782 2.426192 3.047974 3.338338 3.725988 15 H 2.708280 3.762050 2.561591 3.467995 4.443903 16 H 3.376752 4.248022 3.761858 4.106820 4.955874 6 7 8 9 10 6 H 0.000000 7 C 2.120040 0.000000 8 H 3.047974 1.076374 0.000000 9 C 2.708067 1.381340 2.106571 0.000000 10 H 2.561591 2.120083 3.047939 1.074254 0.000000 11 H 3.761858 2.128264 2.425947 1.073945 1.808422 12 C 3.253827 2.779552 3.141576 2.803276 3.254203 13 C 3.467871 2.803276 3.338640 2.140724 2.418318 14 H 4.019921 3.141576 3.133928 3.338640 4.020211 15 H 3.371715 3.254203 4.020211 2.418318 2.192828 16 H 4.443919 3.409765 3.726531 2.572788 2.978138 11 12 13 14 15 11 H 0.000000 12 C 3.409765 0.000000 13 C 2.572788 1.381340 0.000000 14 H 3.726531 1.076374 2.106571 0.000000 15 H 2.978138 2.120083 1.074254 3.047939 0.000000 16 H 2.553285 2.128264 1.073945 2.425947 1.808422 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178373 -1.206343 1.069899 2 1 0 -0.340032 -2.124044 1.275807 3 1 0 1.249707 -1.280708 1.096008 4 6 0 0.178373 -1.206343 -1.069899 5 1 0 -0.340032 -2.124044 -1.275807 6 1 0 1.249707 -1.280708 -1.096008 7 6 0 -0.414031 0.000013 -1.389776 8 1 0 -1.475721 0.000067 -1.566964 9 6 0 0.178373 1.206301 -1.070362 10 1 0 1.249719 1.280883 -1.096414 11 1 0 -0.339967 2.123978 -1.276642 12 6 0 -0.414031 0.000013 1.389776 13 6 0 0.178373 1.206301 1.070362 14 1 0 -1.475721 0.000067 1.566964 15 1 0 1.249719 1.280883 1.096414 16 1 0 -0.339967 2.123978 1.276642 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350882 3.7582786 2.3801156 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.8289488529 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "D:\Physical\Part 1 - Cope Rearrangement\boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974063 0.000000 0.000000 0.226278 Ang= 26.16 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.602802455 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000099624 -0.000061898 0.000081524 2 1 0.000034327 0.000020089 -0.000006495 3 1 0.000011418 0.000005837 -0.000030449 4 6 0.000101825 0.000002291 -0.000100144 5 1 -0.000014332 0.000004584 0.000037385 6 1 -0.000031132 -0.000007721 0.000007923 7 6 -0.000029327 0.000036455 0.000019203 8 1 -0.000002211 -0.000008046 -0.000008932 9 6 -0.000070264 0.000021910 0.000050347 10 1 0.000023996 -0.000021730 -0.000027220 11 1 0.000037002 -0.000022787 0.000007407 12 6 0.000007261 0.000048113 -0.000013792 13 6 0.000043259 0.000058083 -0.000052029 14 1 -0.000005637 -0.000009138 -0.000005842 15 1 -0.000019476 -0.000035581 0.000011983 16 1 0.000012914 -0.000030462 0.000029129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101825 RMS 0.000039533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043653 RMS 0.000015446 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 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14081 0.00583 0.01400 0.01755 0.01976 Eigenvalues --- 0.01982 0.04073 0.04237 0.05260 0.05632 Eigenvalues --- 0.06274 0.06420 0.06595 0.07170 0.07308 Eigenvalues --- 0.07718 0.07850 0.08280 0.08353 0.08681 Eigenvalues --- 0.09731 0.10266 0.10898 0.14971 0.15062 Eigenvalues --- 0.15904 0.19251 0.25458 0.34341 0.34341 Eigenvalues --- 0.34365 0.34409 0.34536 0.34536 0.34568 Eigenvalues --- 0.34598 0.34599 0.35994 0.38576 0.40604 Eigenvalues --- 0.40610 0.515041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 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: R12 R3 R13 R9 R7 1 0.59160 -0.58442 -0.17978 -0.17978 0.15899 R4 D39 D23 D42 D26 1 0.15899 -0.11598 0.11598 -0.10706 0.10706 QST in optimization variable space. Tangent TS vect // Eig F Eigenval 1 R1 -0.00744 0.00095 0.00008 -0.14081 2 R2 -0.00693 0.00111 0.00000 0.00583 3 R3 0.33085 -0.58442 0.00000 0.01400 4 R4 -0.04777 0.15899 -0.00001 0.01755 5 R5 -0.00744 0.00095 -0.00001 0.01976 6 R6 -0.00693 0.00111 0.00000 0.01982 7 R7 -0.04777 0.15899 0.00000 0.04073 8 R8 -0.00377 -0.00385 -0.00001 0.04237 9 R9 0.02954 -0.17978 0.00000 0.05260 10 R10 -0.00231 -0.00063 0.00001 0.05632 11 R11 -0.00199 -0.00307 0.00000 0.06274 12 R12 -0.48419 0.59160 0.00000 0.06420 13 R13 0.02954 -0.17978 0.00000 0.06595 14 R14 -0.00377 -0.00385 -0.00001 0.07170 15 R15 -0.00231 -0.00063 -0.00003 0.07308 16 R16 -0.00199 -0.00307 0.00001 0.07718 17 A1 -0.01009 0.00210 0.00000 0.07850 18 A2 -0.03223 -0.00725 0.00000 0.08280 19 A3 0.00621 -0.04159 0.00000 0.08353 20 A4 0.02061 0.03578 0.00000 0.08681 21 A5 0.00204 -0.02710 -0.00001 0.09731 22 A6 0.01449 0.10136 0.00008 0.10266 23 A7 -0.03223 -0.00725 -0.00004 0.10898 24 A8 0.02061 0.03578 0.00000 0.14971 25 A9 0.01449 0.10136 0.00003 0.15062 26 A10 -0.01009 0.00210 0.00000 0.15904 27 A11 0.00621 -0.04159 0.00000 0.19251 28 A12 0.00204 -0.02710 0.00004 0.25458 29 A13 -0.01380 0.00204 0.00000 0.34341 30 A14 -0.01496 0.00367 0.00000 0.34341 31 A15 -0.02176 -0.00878 0.00000 0.34365 32 A16 -0.01263 0.02378 -0.00001 0.34409 33 A17 -0.04639 0.03662 0.00000 0.34536 34 A18 0.16791 -0.09930 0.00000 0.34536 35 A19 -0.02163 0.02368 -0.00001 0.34568 36 A20 -0.00895 -0.05692 0.00000 0.34598 37 A21 -0.00716 -0.00702 0.00002 0.34599 38 A22 -0.01496 0.00367 -0.00002 0.35994 39 A23 -0.01380 0.00204 0.00000 0.38576 40 A24 -0.02176 -0.00878 0.00000 0.40604 41 A25 0.16791 -0.09930 -0.00001 0.40610 42 A26 -0.00895 -0.05692 0.00000 0.51504 43 A27 -0.00716 -0.00702 0.000001000.00000 44 A28 -0.01263 0.02378 0.000001000.00000 45 A29 -0.04639 0.03662 0.000001000.00000 46 A30 -0.02163 0.02368 0.000001000.00000 47 D1 0.00000 0.00000 0.000001000.00000 48 D2 0.00953 -0.00945 0.000001000.00000 49 D3 -0.00097 -0.00843 0.000001000.00000 50 D4 -0.00953 0.00945 0.000001000.00000 51 D5 0.00000 0.00000 0.000001000.00000 52 D6 -0.01050 0.00102 0.000001000.00000 53 D7 0.00097 0.00843 0.000001000.00000 54 D8 0.01050 -0.00102 0.000001000.00000 55 D9 0.00000 0.00000 0.000001000.00000 56 D10 0.24834 -0.08890 0.000001000.00000 57 D11 0.09162 -0.10003 0.000001000.00000 58 D12 0.25515 0.04758 0.000001000.00000 59 D13 0.09843 0.03646 0.000001000.00000 60 D14 0.22134 -0.04646 0.000001000.00000 61 D15 0.06462 -0.05758 0.000001000.00000 62 D16 -0.06462 0.05758 0.000001000.00000 63 D17 -0.22134 0.04646 0.000001000.00000 64 D18 -0.09162 0.10003 0.000001000.00000 65 D19 -0.24834 0.08890 0.000001000.00000 66 D20 -0.09843 -0.03646 0.000001000.00000 67 D21 -0.25515 -0.04758 0.000001000.00000 68 D22 0.22928 -0.06424 0.000001000.00000 69 D23 0.05680 0.11598 0.000001000.00000 70 D24 0.14388 0.05483 0.000001000.00000 71 D25 0.07419 -0.07316 0.000001000.00000 72 D26 -0.09829 0.10706 0.000001000.00000 73 D27 -0.01121 0.04591 0.000001000.00000 74 D28 0.00000 0.00000 0.000001000.00000 75 D29 0.01215 -0.00818 0.000001000.00000 76 D30 -0.01295 0.00228 0.000001000.00000 77 D31 -0.01215 0.00818 0.000001000.00000 78 D32 0.00000 0.00000 0.000001000.00000 79 D33 -0.02509 0.01046 0.000001000.00000 80 D34 0.01295 -0.00228 0.000001000.00000 81 D35 0.02509 -0.01046 0.000001000.00000 82 D36 0.00000 0.00000 0.000001000.00000 83 D37 -0.14388 -0.05483 0.000001000.00000 84 D38 -0.22928 0.06424 0.000001000.00000 85 D39 -0.05680 -0.11598 0.000001000.00000 86 D40 0.01121 -0.04591 0.000001000.00000 87 D41 -0.07419 0.07316 0.000001000.00000 88 D42 0.09829 -0.10706 0.000001000.00000 RFO step: Lambda0=5.117448394D-08 Lambda=-1.22346414D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018137 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.24D-08 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R2 2.03000 0.00002 0.00000 0.00004 0.00004 2.03004 R3 4.04363 -0.00004 0.00000 0.00022 0.00022 4.04385 R4 2.61067 0.00002 0.00000 -0.00002 -0.00002 2.61065 R5 2.02943 0.00000 0.00000 0.00001 0.00001 2.02944 R6 2.03000 0.00002 0.00000 0.00004 0.00004 2.03004 R7 2.61067 0.00002 0.00000 -0.00002 -0.00002 2.61065 R8 2.03405 -0.00001 0.00000 0.00001 0.00001 2.03406 R9 2.61035 -0.00002 0.00000 0.00013 0.00013 2.61048 R10 2.03005 0.00000 0.00000 0.00000 0.00000 2.03004 R11 2.02946 -0.00001 0.00000 -0.00001 -0.00001 2.02945 R12 4.04538 0.00002 0.00000 -0.00075 -0.00075 4.04464 R13 2.61035 -0.00002 0.00000 0.00013 0.00013 2.61048 R14 2.03405 -0.00001 0.00000 0.00001 0.00001 2.03406 R15 2.03005 0.00000 0.00000 0.00000 0.00000 2.03004 R16 2.02946 -0.00001 0.00000 -0.00001 -0.00001 2.02945 A1 2.00160 0.00001 0.00000 0.00001 0.00001 2.00162 A2 1.76372 0.00003 0.00000 0.00024 0.00024 1.76396 A3 2.08840 -0.00003 0.00000 -0.00021 -0.00021 2.08819 A4 1.59510 0.00001 0.00000 0.00011 0.00011 1.59521 A5 2.07428 0.00000 0.00000 0.00005 0.00005 2.07432 A6 1.80446 0.00000 0.00000 -0.00002 -0.00002 1.80444 A7 1.76372 0.00003 0.00000 0.00024 0.00024 1.76396 A8 1.59510 0.00001 0.00000 0.00011 0.00011 1.59521 A9 1.80446 0.00000 0.00000 -0.00002 -0.00002 1.80444 A10 2.00160 0.00001 0.00000 0.00001 0.00001 2.00162 A11 2.08840 -0.00003 0.00000 -0.00021 -0.00021 2.08819 A12 2.07428 0.00000 0.00000 0.00005 0.00005 2.07432 A13 2.05005 -0.00002 0.00000 -0.00012 -0.00012 2.04994 A14 2.12365 0.00003 0.00000 0.00007 0.00007 2.12372 A15 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 A16 2.07456 0.00000 0.00000 -0.00007 -0.00007 2.07449 A17 2.08840 -0.00001 0.00000 -0.00017 -0.00017 2.08823 A18 1.80414 -0.00001 0.00000 0.00015 0.00015 1.80430 A19 2.00134 0.00002 0.00000 0.00018 0.00018 2.00152 A20 1.59505 -0.00002 0.00000 -0.00010 -0.00010 1.59495 A21 1.76407 0.00000 0.00000 0.00006 0.00006 1.76413 A22 2.12365 0.00003 0.00000 0.00007 0.00007 2.12372 A23 2.05005 -0.00002 0.00000 -0.00012 -0.00012 2.04994 A24 2.04996 0.00000 0.00000 0.00000 0.00000 2.04996 A25 1.80414 -0.00001 0.00000 0.00015 0.00015 1.80430 A26 1.59505 -0.00002 0.00000 -0.00010 -0.00010 1.59495 A27 1.76407 0.00000 0.00000 0.00006 0.00006 1.76413 A28 2.07456 0.00000 0.00000 -0.00007 -0.00007 2.07449 A29 2.08840 -0.00001 0.00000 -0.00017 -0.00017 2.08823 A30 2.00134 0.00002 0.00000 0.00018 0.00018 2.00152 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.01570 -0.00001 0.00000 -0.00007 -0.00007 -2.01577 D3 2.17091 -0.00002 0.00000 -0.00014 -0.00014 2.17076 D4 2.01570 0.00001 0.00000 0.00007 0.00007 2.01577 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.09658 0.00000 0.00000 -0.00008 -0.00008 -2.09665 D7 -2.17091 0.00002 0.00000 0.00014 0.00014 -2.17076 D8 2.09658 0.00000 0.00000 0.00008 0.00008 2.09665 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.07210 -0.00001 0.00000 0.00004 0.00004 -3.07206 D11 -0.30369 -0.00002 0.00000 -0.00011 -0.00011 -0.30380 D12 0.60056 0.00002 0.00000 0.00035 0.00035 0.60091 D13 -2.91422 0.00002 0.00000 0.00020 0.00020 -2.91402 D14 -1.13055 0.00001 0.00000 0.00022 0.00022 -1.13033 D15 1.63786 0.00000 0.00000 0.00007 0.00007 1.63793 D16 -1.63786 0.00000 0.00000 -0.00007 -0.00007 -1.63793 D17 1.13055 -0.00001 0.00000 -0.00022 -0.00022 1.13033 D18 0.30369 0.00002 0.00000 0.00011 0.00011 0.30380 D19 3.07210 0.00001 0.00000 -0.00004 -0.00004 3.07206 D20 2.91422 -0.00002 0.00000 -0.00020 -0.00020 2.91402 D21 -0.60056 -0.00002 0.00000 -0.00035 -0.00035 -0.60091 D22 0.60056 -0.00001 0.00000 0.00008 0.00008 0.60064 D23 -3.07215 0.00002 0.00000 0.00003 0.00003 -3.07213 D24 -1.13039 0.00001 0.00000 0.00013 0.00013 -1.13026 D25 -2.91420 -0.00002 0.00000 -0.00009 -0.00009 -2.91429 D26 -0.30372 0.00001 0.00000 -0.00015 -0.00015 -0.30387 D27 1.63804 0.00000 0.00000 -0.00004 -0.00004 1.63800 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.09680 -0.00001 0.00000 -0.00008 -0.00008 2.09672 D30 -2.17093 0.00001 0.00000 0.00010 0.00010 -2.17083 D31 -2.09680 0.00001 0.00000 0.00008 0.00008 -2.09672 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.01546 0.00002 0.00000 0.00017 0.00017 2.01563 D34 2.17093 -0.00001 0.00000 -0.00010 -0.00010 2.17083 D35 -2.01546 -0.00002 0.00000 -0.00017 -0.00017 -2.01563 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 1.13039 -0.00001 0.00000 -0.00013 -0.00013 1.13026 D38 -0.60056 0.00001 0.00000 -0.00008 -0.00008 -0.60064 D39 3.07215 -0.00002 0.00000 -0.00003 -0.00003 3.07213 D40 -1.63804 0.00000 0.00000 0.00004 0.00004 -1.63800 D41 2.91420 0.00002 0.00000 0.00009 0.00009 2.91429 D42 0.30372 -0.00001 0.00000 0.00015 0.00015 0.30387 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000624 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-3.558764D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition TS Reactant Product Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0739 1.0997 1.0885 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 1.098 1.0868 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1398 1.5481 3.362 -DE/DX = 0.0 ! ! R4 R(1,12) 1.3815 1.5042 1.3335 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0739 1.0997 1.0885 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0742 1.098 1.0868 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3815 1.5042 1.3335 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3813 1.3335 1.5042 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0743 1.0885 1.0997 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0739 1.0868 1.098 -DE/DX = 0.0 ! ! R12 R(9,13) 2.1407 3.362 1.5481 -DE/DX = 0.0 ! ! R13 R(12,13) 1.3813 1.3335 1.5042 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0764 1.0919 1.0919 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0743 1.0885 1.0997 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0739 1.0868 1.098 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.6834 106.6601 116.4776 -DE/DX = 0.0 ! ! A2 A(2,1,4) 101.054 111.4156 111.9555 -DE/DX = 0.0 ! ! A3 A(2,1,12) 119.6566 112.9109 121.6516 -DE/DX = 0.0 ! ! A4 A(3,1,4) 91.3927 112.9152 98.0318 -DE/DX = 0.0 ! ! A5 A(3,1,12) 118.8473 113.0432 121.8702 -DE/DX = 0.0 ! ! A6 A(4,1,12) 103.3879 100.0 61.0382 -DE/DX = 0.0 ! ! A7 A(1,4,5) 101.054 111.4156 111.9555 -DE/DX = 0.0 ! ! A8 A(1,4,6) 91.3927 112.9152 98.0318 -DE/DX = 0.0 ! ! A9 A(1,4,7) 103.3879 100.0 61.0382 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.6834 106.6601 116.4776 -DE/DX = 0.0 ! ! A11 A(5,4,7) 119.6566 112.9109 121.6516 -DE/DX = 0.0 ! ! A12 A(6,4,7) 118.8473 113.0432 121.8702 -DE/DX = 0.0 ! ! A13 A(4,7,8) 117.4594 115.7269 118.9818 -DE/DX = 0.0 ! ! A14 A(4,7,9) 121.6761 125.2867 125.2867 -DE/DX = 0.0 ! ! A15 A(8,7,9) 117.4538 118.9818 115.7269 -DE/DX = 0.0 ! ! A16 A(7,9,10) 118.8634 121.6516 112.9109 -DE/DX = 0.0 ! ! A17 A(7,9,11) 119.6565 121.8702 113.0432 -DE/DX = 0.0 ! ! A18 A(7,9,13) 103.3698 61.0382 100.0 -DE/DX = 0.0 ! ! A19 A(10,9,11) 114.6681 116.4776 106.6601 -DE/DX = 0.0 ! ! A20 A(10,9,13) 91.3896 111.9555 111.4156 -DE/DX = 0.0 ! ! A21 A(11,9,13) 101.074 98.0318 112.9152 -DE/DX = 0.0 ! ! A22 A(1,12,13) 121.6761 125.2867 125.2867 -DE/DX = 0.0 ! ! A23 A(1,12,14) 117.4594 115.7269 118.9818 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.4538 118.9818 115.7269 -DE/DX = 0.0 ! ! A25 A(9,13,12) 103.3698 61.0382 100.0 -DE/DX = 0.0 ! ! A26 A(9,13,15) 91.3896 111.9555 111.4156 -DE/DX = 0.0 ! ! A27 A(9,13,16) 101.074 98.0318 112.9152 -DE/DX = 0.0 ! ! A28 A(12,13,15) 118.8634 121.6516 112.9109 -DE/DX = 0.0 ! ! A29 A(12,13,16) 119.6565 121.8702 113.0432 -DE/DX = 0.0 ! ! A30 A(15,13,16) 114.6681 116.4776 106.6601 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -115.4912 -120.0093 122.8443 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 124.3838 119.5893 -115.0591 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 115.4912 120.0093 -122.8443 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -120.1249 -120.4014 122.0966 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) -124.3838 -119.5893 115.0591 -DE/DX = 0.0 ! ! D8 D(12,1,4,6) 120.1249 120.4014 -122.0966 -DE/DX = 0.0 ! ! D9 D(12,1,4,7) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) -176.0183 122.9801 0.7139 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) -17.4002 -57.8163 179.8937 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) 34.4095 1.7811 -179.564 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) -166.9724 -179.0153 -0.3842 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) -64.7757 -118.5276 -98.5413 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) 93.8424 60.676 80.6385 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -93.8424 -60.676 -80.6385 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) 64.7757 118.5276 98.5413 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 17.4002 57.8163 -179.8937 -DE/DX = 0.0 ! ! D19 D(5,4,7,9) 176.0183 -122.9801 -0.7139 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 166.9724 179.0153 0.3842 -DE/DX = 0.0 ! ! D21 D(6,4,7,9) -34.4095 -1.7811 179.564 -DE/DX = 0.0 ! ! D22 D(4,7,9,10) 34.4095 0.7139 122.9801 -DE/DX = 0.0 ! ! D23 D(4,7,9,11) -176.0214 -179.564 1.7811 -DE/DX = 0.0 ! ! D24 D(4,7,9,13) -64.7666 -98.5413 -118.5276 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -166.9712 179.8937 -57.8163 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) -17.4021 -0.3842 -179.0153 -DE/DX = 0.0 ! ! D27 D(8,7,9,13) 93.8527 80.6385 60.676 -DE/DX = 0.0 ! ! D28 D(7,9,13,12) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D29 D(7,9,13,15) 120.1378 115.0591 -119.5893 -DE/DX = 0.0 ! ! D30 D(7,9,13,16) -124.385 -122.0966 120.4014 -DE/DX = 0.0 ! ! D31 D(10,9,13,12) -120.1378 -115.0591 119.5893 -DE/DX = 0.0 ! ! D32 D(10,9,13,15) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D33 D(10,9,13,16) 115.4772 122.8443 -120.0093 -DE/DX = 0.0 ! ! D34 D(11,9,13,12) 124.385 122.0966 -120.4014 -DE/DX = 0.0 ! ! D35 D(11,9,13,15) -115.4772 -122.8443 120.0093 -DE/DX = 0.0 ! ! D36 D(11,9,13,16) 0.0 0.0 0.0 -DE/DX = 0.0 ! ! D37 D(1,12,13,9) 64.7666 98.5413 118.5276 -DE/DX = 0.0 ! ! D38 D(1,12,13,15) -34.4095 -0.7139 -122.9801 -DE/DX = 0.0 ! ! D39 D(1,12,13,16) 176.0214 179.564 -1.7811 -DE/DX = 0.0 ! ! D40 D(14,12,13,9) -93.8527 -80.6385 -60.676 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) 166.9712 -179.8937 57.8163 -DE/DX = 0.0 ! ! D42 D(14,12,13,16) 17.4021 0.3842 179.0153 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.864961 0.383641 -0.532479 2 1 0 1.450464 -0.516509 -0.517225 3 1 0 0.156034 0.444086 -1.337300 4 6 0 -0.681406 -0.109086 0.862049 5 1 0 -0.393510 -1.104064 1.145687 6 1 0 -1.428068 -0.060665 0.091258 7 6 0 -0.613409 0.912733 1.789315 8 1 0 -0.013687 0.746854 2.667608 9 6 0 -0.895581 2.221334 1.448669 10 1 0 -1.655412 2.413647 0.714030 11 1 0 -0.770675 2.999186 2.178535 12 6 0 1.395289 1.552775 -0.022146 13 6 0 0.651455 2.714275 0.053538 14 1 0 2.251108 1.468498 0.625197 15 1 0 -0.070722 2.918585 -0.715058 16 1 0 1.074506 3.587125 0.514534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073926 0.000000 3 H 1.074229 1.808539 0.000000 4 C 2.139798 2.571625 2.417527 0.000000 5 H 2.571625 2.551614 2.977246 1.073926 0.000000 6 H 2.417527 2.977246 2.192015 1.074229 1.808539 7 C 2.802899 3.409168 3.253827 1.381507 2.128399 8 H 3.338338 3.725988 4.019921 2.106782 2.426192 9 C 3.225147 4.106635 3.467871 2.412644 3.376707 10 H 3.467995 4.443903 3.371715 2.708280 3.762050 11 H 4.106820 4.955874 4.443919 3.376752 4.248022 12 C 1.381507 2.128399 2.120040 2.802899 3.409168 13 C 2.412644 3.376707 2.708067 3.225147 4.106635 14 H 2.106782 2.426192 3.047974 3.338338 3.725988 15 H 2.708280 3.762050 2.561591 3.467995 4.443903 16 H 3.376752 4.248022 3.761858 4.106820 4.955874 6 7 8 9 10 6 H 0.000000 7 C 2.120040 0.000000 8 H 3.047974 1.076374 0.000000 9 C 2.708067 1.381340 2.106571 0.000000 10 H 2.561591 2.120083 3.047939 1.074254 0.000000 11 H 3.761858 2.128264 2.425947 1.073945 1.808422 12 C 3.253827 2.779552 3.141576 2.803276 3.254203 13 C 3.467871 2.803276 3.338640 2.140724 2.418318 14 H 4.019921 3.141576 3.133928 3.338640 4.020211 15 H 3.371715 3.254203 4.020211 2.418318 2.192828 16 H 4.443919 3.409765 3.726531 2.572788 2.978138 11 12 13 14 15 11 H 0.000000 12 C 3.409765 0.000000 13 C 2.572788 1.381340 0.000000 14 H 3.726531 1.076374 2.106571 0.000000 15 H 2.978138 2.120083 1.074254 3.047939 0.000000 16 H 2.553285 2.128264 1.073945 2.425947 1.808422 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178373 -1.206343 1.069899 2 1 0 -0.340032 -2.124044 1.275807 3 1 0 1.249707 -1.280708 1.096008 4 6 0 0.178373 -1.206343 -1.069899 5 1 0 -0.340032 -2.124044 -1.275807 6 1 0 1.249707 -1.280708 -1.096008 7 6 0 -0.414031 0.000013 -1.389776 8 1 0 -1.475721 0.000067 -1.566964 9 6 0 0.178373 1.206301 -1.070362 10 1 0 1.249719 1.280883 -1.096414 11 1 0 -0.339967 2.123978 -1.276642 12 6 0 -0.414031 0.000013 1.389776 13 6 0 0.178373 1.206301 1.070362 14 1 0 -1.475721 0.000067 1.566964 15 1 0 1.249719 1.280883 1.096414 16 1 0 -0.339967 2.123978 1.276642 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350882 3.7582786 2.3801156 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09238 -1.03911 -0.94465 -0.87853 Alpha occ. eigenvalues -- -0.77585 -0.72509 -0.66473 -0.62741 -0.61202 Alpha occ. eigenvalues -- -0.56349 -0.54065 -0.52286 -0.50445 -0.48521 Alpha occ. eigenvalues -- -0.47663 -0.31342 -0.29218 Alpha virt. eigenvalues -- 0.14567 0.17061 0.26440 0.28739 0.30578 Alpha virt. eigenvalues -- 0.31837 0.34067 0.35700 0.37636 0.38686 Alpha virt. eigenvalues -- 0.38925 0.42535 0.43025 0.48109 0.53557 Alpha virt. eigenvalues -- 0.59316 0.63305 0.84103 0.87171 0.96816 Alpha virt. eigenvalues -- 0.96897 0.98632 1.00485 1.01019 1.07037 Alpha virt. eigenvalues -- 1.08303 1.09470 1.12984 1.16181 1.18646 Alpha virt. eigenvalues -- 1.25692 1.25787 1.31745 1.32588 1.32652 Alpha virt. eigenvalues -- 1.36835 1.37295 1.37363 1.40837 1.41339 Alpha virt. eigenvalues -- 1.43862 1.46683 1.47400 1.61229 1.78579 Alpha virt. eigenvalues -- 1.84844 1.86646 1.97380 2.11070 2.63450 Alpha virt. eigenvalues -- 2.69576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342162 0.392447 0.395189 0.081389 -0.009514 -0.016294 2 H 0.392447 0.468311 -0.023484 -0.009514 -0.000081 0.000227 3 H 0.395189 -0.023484 0.477426 -0.016294 0.000227 -0.001575 4 C 0.081389 -0.009514 -0.016294 5.342162 0.392447 0.395189 5 H -0.009514 -0.000081 0.000227 0.392447 0.468311 -0.023484 6 H -0.016294 0.000227 -0.001575 0.395189 -0.023484 0.477426 7 C -0.033002 0.000417 -0.000073 0.439056 -0.044194 -0.054311 8 H 0.000474 -0.000007 -0.000006 -0.043443 -0.002365 0.002373 9 C -0.020009 0.000120 0.000333 -0.105842 0.003245 0.000911 10 H 0.000332 -0.000004 -0.000069 0.000905 -0.000029 0.001746 11 H 0.000120 -0.000001 -0.000004 0.003246 -0.000059 -0.000029 12 C 0.439056 -0.044194 -0.054311 -0.033002 0.000417 -0.000073 13 C -0.105842 0.003245 0.000911 -0.020009 0.000120 0.000333 14 H -0.043443 -0.002365 0.002373 0.000474 -0.000007 -0.000006 15 H 0.000905 -0.000029 0.001746 0.000332 -0.000004 -0.000069 16 H 0.003246 -0.000059 -0.000029 0.000120 -0.000001 -0.000004 7 8 9 10 11 12 1 C -0.033002 0.000474 -0.020009 0.000332 0.000120 0.439056 2 H 0.000417 -0.000007 0.000120 -0.000004 -0.000001 -0.044194 3 H -0.000073 -0.000006 0.000333 -0.000069 -0.000004 -0.054311 4 C 0.439056 -0.043443 -0.105842 0.000905 0.003246 -0.033002 5 H -0.044194 -0.002365 0.003245 -0.000029 -0.000059 0.000417 6 H -0.054311 0.002373 0.000911 0.001746 -0.000029 -0.000073 7 C 5.281935 0.407743 0.439459 -0.054308 -0.044216 -0.086020 8 H 0.407743 0.469697 -0.043457 0.002373 -0.002370 -0.000293 9 C 0.439459 -0.043457 5.341865 0.395195 0.392461 -0.032949 10 H -0.054308 0.002373 0.395195 0.477459 -0.023513 -0.000077 11 H -0.044216 -0.002370 0.392461 -0.023513 0.468352 0.000415 12 C -0.086020 -0.000293 -0.032949 -0.000077 0.000415 5.281935 13 C -0.032949 0.000473 0.080980 -0.016240 -0.009461 0.439459 14 H -0.000293 0.000042 0.000473 -0.000006 -0.000007 0.407743 15 H -0.000077 -0.000006 -0.016240 -0.001569 0.000225 -0.054308 16 H 0.000415 -0.000007 -0.009461 0.000225 -0.000080 -0.044216 13 14 15 16 1 C -0.105842 -0.043443 0.000905 0.003246 2 H 0.003245 -0.002365 -0.000029 -0.000059 3 H 0.000911 0.002373 0.001746 -0.000029 4 C -0.020009 0.000474 0.000332 0.000120 5 H 0.000120 -0.000007 -0.000004 -0.000001 6 H 0.000333 -0.000006 -0.000069 -0.000004 7 C -0.032949 -0.000293 -0.000077 0.000415 8 H 0.000473 0.000042 -0.000006 -0.000007 9 C 0.080980 0.000473 -0.016240 -0.009461 10 H -0.016240 -0.000006 -0.001569 0.000225 11 H -0.009461 -0.000007 0.000225 -0.000080 12 C 0.439459 0.407743 -0.054308 -0.044216 13 C 5.341865 -0.043457 0.395195 0.392461 14 H -0.043457 0.469697 0.002373 -0.002370 15 H 0.395195 0.002373 0.477459 -0.023513 16 H 0.392461 -0.002370 -0.023513 0.468352 Mulliken charges: 1 1 C -0.427218 2 H 0.214969 3 H 0.217641 4 C -0.427218 5 H 0.214969 6 H 0.217641 7 C -0.219582 8 H 0.208777 9 C -0.427086 10 H 0.217580 11 H 0.214918 12 C -0.219582 13 C -0.427086 14 H 0.208777 15 H 0.217580 16 H 0.214918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005393 4 C 0.005393 7 C -0.010805 9 C 0.005412 12 C -0.010805 13 C 0.005412 Electronic spatial extent (au): = 587.8147 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1585 Y= -0.0005 Z= 0.0000 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1434 YY= -35.7135 ZZ= -44.8231 XY= 0.0014 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7499 YY= 3.1799 ZZ= -5.9297 XY= 0.0014 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4112 YYY= 0.0002 ZZZ= 0.0000 XYY= -1.4180 XXY= 0.0002 XXZ= 0.0000 XZZ= -2.2465 YZZ= 0.0044 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1466 YYYY= -307.7295 ZZZZ= -435.2205 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0071 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2351 XXZZ= -76.0055 YYZZ= -116.4748 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0008 N-N= 2.288289488529D+02 E-N=-9.960033666772D+02 KE= 2.312134961829D+02 Symmetry A' KE= 1.154367378959D+02 Symmetry A" KE= 1.157767582870D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP62|FTS|RHF|3-21G|C6H10|DA1111|17-Mar-201 4|0||# opt=qst2 freq hf/3-21g geom=connectivity||Title Card Required|| 0,1|C,0.8649609842,0.3836411701,-0.5324788773|H,1.4504638464,-0.516509 2519,-0.5172246881|H,0.1560342773,0.4440863057,-1.3372996084|C,-0.6814 059416,-0.1090858741,0.8620485328|H,-0.3935097847,-1.1040642893,1.1456 870887|H,-1.428068132,-0.0606645946,0.0912579955|C,-0.6134085022,0.912 7329345,1.7893151598|H,-0.013686739,0.746854186,2.6676083732|C,-0.8955 811875,2.221334408,1.4486689877|H,-1.655412428,2.4136472881,0.71403010 85|H,-0.7706746821,2.9991856659,2.1785347011|C,1.3952888667,1.55277476 47,-0.0221459448|C,0.6514549276,2.7142746796,0.0535380967|H,2.25110760 66,1.4684975457,0.6251967434|H,-0.0707223038,2.918585455,-0.7150575019 |H,1.0745062629,3.5871253961,0.514534158||Version=EM64W-G09RevD.01|Sta te=1-A'|HF=-231.6028025|RMSD=2.113e-009|RMSF=3.953e-005|Dipole=-0.0427 338,0.0071601,-0.0448569|Quadrupole=-1.3230243,2.000819,-0.6777946,-1. 1018986,3.0322289,1.0427647|PG=CS [X(C6H10)]||@ WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 0 hours 9 minutes 3.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 17 21:09:14 2014. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; Structure from the checkpoint file: "D:\Physical\Part 1 - Cope Rearrangement\boatTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8649609842,0.3836411701,-0.5324788773 H,0,1.4504638464,-0.5165092519,-0.5172246881 H,0,0.1560342773,0.4440863057,-1.3372996084 C,0,-0.6814059416,-0.1090858741,0.8620485328 H,0,-0.3935097847,-1.1040642893,1.1456870887 H,0,-1.428068132,-0.0606645946,0.0912579955 C,0,-0.6134085022,0.9127329345,1.7893151598 H,0,-0.013686739,0.746854186,2.6676083732 C,0,-0.8955811875,2.221334408,1.4486689877 H,0,-1.655412428,2.4136472881,0.7140301085 H,0,-0.7706746821,2.9991856659,2.1785347011 C,0,1.3952888667,1.5527747647,-0.0221459448 C,0,0.6514549276,2.7142746796,0.0535380967 H,0,2.2511076066,1.4684975457,0.6251967434 H,0,-0.0707223038,2.918585455,-0.7150575019 H,0,1.0745062629,3.5871253961,0.514534158 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0739 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.1398 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.3815 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0739 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0742 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.3815 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0764 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.3813 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(9,13) 2.1407 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.3813 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0764 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.6834 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 101.054 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 119.6566 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 91.3927 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 118.8473 calculate D2E/DX2 analytically ! ! A6 A(4,1,12) 103.3879 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 101.054 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 91.3927 calculate D2E/DX2 analytically ! ! A9 A(1,4,7) 103.3879 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 114.6834 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 119.6566 calculate D2E/DX2 analytically ! ! A12 A(6,4,7) 118.8473 calculate D2E/DX2 analytically ! ! A13 A(4,7,8) 117.4594 calculate D2E/DX2 analytically ! ! A14 A(4,7,9) 121.6761 calculate D2E/DX2 analytically ! ! A15 A(8,7,9) 117.4538 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 118.8634 calculate D2E/DX2 analytically ! ! A17 A(7,9,11) 119.6565 calculate D2E/DX2 analytically ! ! A18 A(7,9,13) 103.3698 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 114.6681 calculate D2E/DX2 analytically ! ! A20 A(10,9,13) 91.3896 calculate D2E/DX2 analytically ! ! A21 A(11,9,13) 101.074 calculate D2E/DX2 analytically ! ! A22 A(1,12,13) 121.6761 calculate D2E/DX2 analytically ! ! A23 A(1,12,14) 117.4594 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 117.4538 calculate D2E/DX2 analytically ! ! A25 A(9,13,12) 103.3698 calculate D2E/DX2 analytically ! ! A26 A(9,13,15) 91.3896 calculate D2E/DX2 analytically ! ! A27 A(9,13,16) 101.074 calculate D2E/DX2 analytically ! ! A28 A(12,13,15) 118.8634 calculate D2E/DX2 analytically ! ! A29 A(12,13,16) 119.6565 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 114.6681 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -115.4912 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) 124.3838 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 115.4912 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) -120.1249 calculate D2E/DX2 analytically ! ! D7 D(12,1,4,5) -124.3838 calculate D2E/DX2 analytically ! ! D8 D(12,1,4,6) 120.1249 calculate D2E/DX2 analytically ! ! D9 D(12,1,4,7) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,12,13) -176.0183 calculate D2E/DX2 analytically ! ! D11 D(2,1,12,14) -17.4002 calculate D2E/DX2 analytically ! ! D12 D(3,1,12,13) 34.4095 calculate D2E/DX2 analytically ! ! D13 D(3,1,12,14) -166.9724 calculate D2E/DX2 analytically ! ! D14 D(4,1,12,13) -64.7757 calculate D2E/DX2 analytically ! ! D15 D(4,1,12,14) 93.8424 calculate D2E/DX2 analytically ! ! D16 D(1,4,7,8) -93.8424 calculate D2E/DX2 analytically ! ! D17 D(1,4,7,9) 64.7757 calculate D2E/DX2 analytically ! ! D18 D(5,4,7,8) 17.4002 calculate D2E/DX2 analytically ! ! D19 D(5,4,7,9) 176.0183 calculate D2E/DX2 analytically ! ! D20 D(6,4,7,8) 166.9724 calculate D2E/DX2 analytically ! ! D21 D(6,4,7,9) -34.4095 calculate D2E/DX2 analytically ! ! D22 D(4,7,9,10) 34.4095 calculate D2E/DX2 analytically ! ! D23 D(4,7,9,11) -176.0214 calculate D2E/DX2 analytically ! ! D24 D(4,7,9,13) -64.7666 calculate D2E/DX2 analytically ! ! D25 D(8,7,9,10) -166.9712 calculate D2E/DX2 analytically ! ! D26 D(8,7,9,11) -17.4021 calculate D2E/DX2 analytically ! ! D27 D(8,7,9,13) 93.8527 calculate D2E/DX2 analytically ! ! D28 D(7,9,13,12) 0.0 calculate D2E/DX2 analytically ! ! D29 D(7,9,13,15) 120.1378 calculate D2E/DX2 analytically ! ! D30 D(7,9,13,16) -124.385 calculate D2E/DX2 analytically ! ! D31 D(10,9,13,12) -120.1378 calculate D2E/DX2 analytically ! ! D32 D(10,9,13,15) 0.0 calculate D2E/DX2 analytically ! ! D33 D(10,9,13,16) 115.4772 calculate D2E/DX2 analytically ! ! D34 D(11,9,13,12) 124.385 calculate D2E/DX2 analytically ! ! D35 D(11,9,13,15) -115.4772 calculate D2E/DX2 analytically ! ! D36 D(11,9,13,16) 0.0 calculate D2E/DX2 analytically ! ! D37 D(1,12,13,9) 64.7666 calculate D2E/DX2 analytically ! ! D38 D(1,12,13,15) -34.4095 calculate D2E/DX2 analytically ! ! D39 D(1,12,13,16) 176.0214 calculate D2E/DX2 analytically ! ! D40 D(14,12,13,9) -93.8527 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,15) 166.9712 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,16) 17.4021 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 0.864961 0.383641 -0.532479 2 1 0 1.450464 -0.516509 -0.517225 3 1 0 0.156034 0.444086 -1.337300 4 6 0 -0.681406 -0.109086 0.862049 5 1 0 -0.393510 -1.104064 1.145687 6 1 0 -1.428068 -0.060665 0.091258 7 6 0 -0.613409 0.912733 1.789315 8 1 0 -0.013687 0.746854 2.667608 9 6 0 -0.895581 2.221334 1.448669 10 1 0 -1.655412 2.413647 0.714030 11 1 0 -0.770675 2.999186 2.178535 12 6 0 1.395289 1.552775 -0.022146 13 6 0 0.651455 2.714275 0.053538 14 1 0 2.251108 1.468498 0.625197 15 1 0 -0.070722 2.918585 -0.715058 16 1 0 1.074506 3.587125 0.514534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073926 0.000000 3 H 1.074229 1.808539 0.000000 4 C 2.139798 2.571625 2.417527 0.000000 5 H 2.571625 2.551614 2.977246 1.073926 0.000000 6 H 2.417527 2.977246 2.192015 1.074229 1.808539 7 C 2.802899 3.409168 3.253827 1.381507 2.128399 8 H 3.338338 3.725988 4.019921 2.106782 2.426192 9 C 3.225147 4.106635 3.467871 2.412644 3.376707 10 H 3.467995 4.443903 3.371715 2.708280 3.762050 11 H 4.106820 4.955874 4.443919 3.376752 4.248022 12 C 1.381507 2.128399 2.120040 2.802899 3.409168 13 C 2.412644 3.376707 2.708067 3.225147 4.106635 14 H 2.106782 2.426192 3.047974 3.338338 3.725988 15 H 2.708280 3.762050 2.561591 3.467995 4.443903 16 H 3.376752 4.248022 3.761858 4.106820 4.955874 6 7 8 9 10 6 H 0.000000 7 C 2.120040 0.000000 8 H 3.047974 1.076374 0.000000 9 C 2.708067 1.381340 2.106571 0.000000 10 H 2.561591 2.120083 3.047939 1.074254 0.000000 11 H 3.761858 2.128264 2.425947 1.073945 1.808422 12 C 3.253827 2.779552 3.141576 2.803276 3.254203 13 C 3.467871 2.803276 3.338640 2.140724 2.418318 14 H 4.019921 3.141576 3.133928 3.338640 4.020211 15 H 3.371715 3.254203 4.020211 2.418318 2.192828 16 H 4.443919 3.409765 3.726531 2.572788 2.978138 11 12 13 14 15 11 H 0.000000 12 C 3.409765 0.000000 13 C 2.572788 1.381340 0.000000 14 H 3.726531 1.076374 2.106571 0.000000 15 H 2.978138 2.120083 1.074254 3.047939 0.000000 16 H 2.553285 2.128264 1.073945 2.425947 1.808422 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.178373 -1.206343 1.069899 2 1 0 -0.340032 -2.124044 1.275807 3 1 0 1.249707 -1.280708 1.096008 4 6 0 0.178373 -1.206343 -1.069899 5 1 0 -0.340032 -2.124044 -1.275807 6 1 0 1.249707 -1.280708 -1.096008 7 6 0 -0.414031 0.000013 -1.389776 8 1 0 -1.475721 0.000067 -1.566964 9 6 0 0.178373 1.206301 -1.070362 10 1 0 1.249719 1.280883 -1.096414 11 1 0 -0.339967 2.123978 -1.276642 12 6 0 -0.414031 0.000013 1.389776 13 6 0 0.178373 1.206301 1.070362 14 1 0 -1.475721 0.000067 1.566964 15 1 0 1.249719 1.280883 1.096414 16 1 0 -0.339967 2.123978 1.276642 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5350882 3.7582786 2.3801156 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 228.8289488529 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.30D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "D:\Physical\Part 1 - Cope Rearrangement\boatTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.602802455 A.U. after 1 cycles NFock= 1 Conv=0.34D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.95D+01 4.04D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 3.21D+00 5.76D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-01 1.70D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 8.25D-03 6.14D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.63D-04 2.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.96D-05 1.00D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 5.64D-07 1.79D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.56D-09 2.48D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.27D-11 2.65D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.58D-12 5.14D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.06D-13 1.74D-07. InvSVY: IOpt=1 It= 1 EMax= 4.91D-16 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.63D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 6.92D-02 1.03D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 4.86D-03 2.02D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 8.71D-05 1.60D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 8.15D-07 1.68D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 7.64D-09 1.50D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 6.36D-11 1.29D-06. 24 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 4.22D-13 1.37D-07. 3 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 2.54D-15 6.70D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 171 with 27 vectors. Isotropic polarizability for W= 0.000000 62.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") Virtual (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A") (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") The electronic state is 1-A'. Alpha occ. eigenvalues -- -11.16953 -11.16897 -11.16863 -11.16835 -11.15180 Alpha occ. eigenvalues -- -11.15090 -1.09238 -1.03911 -0.94465 -0.87853 Alpha occ. eigenvalues -- -0.77585 -0.72509 -0.66473 -0.62741 -0.61202 Alpha occ. eigenvalues -- -0.56349 -0.54065 -0.52286 -0.50445 -0.48521 Alpha occ. eigenvalues -- -0.47663 -0.31342 -0.29218 Alpha virt. eigenvalues -- 0.14567 0.17061 0.26440 0.28739 0.30578 Alpha virt. eigenvalues -- 0.31837 0.34067 0.35700 0.37636 0.38686 Alpha virt. eigenvalues -- 0.38925 0.42535 0.43025 0.48109 0.53557 Alpha virt. eigenvalues -- 0.59316 0.63305 0.84103 0.87171 0.96816 Alpha virt. eigenvalues -- 0.96897 0.98632 1.00485 1.01019 1.07037 Alpha virt. eigenvalues -- 1.08303 1.09470 1.12984 1.16181 1.18646 Alpha virt. eigenvalues -- 1.25692 1.25787 1.31745 1.32588 1.32652 Alpha virt. eigenvalues -- 1.36835 1.37295 1.37363 1.40837 1.41339 Alpha virt. eigenvalues -- 1.43862 1.46683 1.47400 1.61229 1.78579 Alpha virt. eigenvalues -- 1.84844 1.86646 1.97380 2.11070 2.63450 Alpha virt. eigenvalues -- 2.69576 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.342162 0.392447 0.395189 0.081389 -0.009514 -0.016294 2 H 0.392447 0.468311 -0.023484 -0.009514 -0.000081 0.000227 3 H 0.395189 -0.023484 0.477426 -0.016294 0.000227 -0.001575 4 C 0.081389 -0.009514 -0.016294 5.342162 0.392447 0.395189 5 H -0.009514 -0.000081 0.000227 0.392447 0.468311 -0.023484 6 H -0.016294 0.000227 -0.001575 0.395189 -0.023484 0.477426 7 C -0.033002 0.000417 -0.000073 0.439056 -0.044194 -0.054311 8 H 0.000474 -0.000007 -0.000006 -0.043443 -0.002365 0.002373 9 C -0.020009 0.000120 0.000333 -0.105842 0.003245 0.000911 10 H 0.000332 -0.000004 -0.000069 0.000905 -0.000029 0.001746 11 H 0.000120 -0.000001 -0.000004 0.003246 -0.000059 -0.000029 12 C 0.439056 -0.044194 -0.054311 -0.033002 0.000417 -0.000073 13 C -0.105842 0.003245 0.000911 -0.020009 0.000120 0.000333 14 H -0.043443 -0.002365 0.002373 0.000474 -0.000007 -0.000006 15 H 0.000905 -0.000029 0.001746 0.000332 -0.000004 -0.000069 16 H 0.003246 -0.000059 -0.000029 0.000120 -0.000001 -0.000004 7 8 9 10 11 12 1 C -0.033002 0.000474 -0.020009 0.000332 0.000120 0.439056 2 H 0.000417 -0.000007 0.000120 -0.000004 -0.000001 -0.044194 3 H -0.000073 -0.000006 0.000333 -0.000069 -0.000004 -0.054311 4 C 0.439056 -0.043443 -0.105842 0.000905 0.003246 -0.033002 5 H -0.044194 -0.002365 0.003245 -0.000029 -0.000059 0.000417 6 H -0.054311 0.002373 0.000911 0.001746 -0.000029 -0.000073 7 C 5.281935 0.407743 0.439459 -0.054308 -0.044216 -0.086020 8 H 0.407743 0.469697 -0.043457 0.002373 -0.002370 -0.000293 9 C 0.439459 -0.043457 5.341865 0.395195 0.392461 -0.032949 10 H -0.054308 0.002373 0.395195 0.477459 -0.023513 -0.000077 11 H -0.044216 -0.002370 0.392461 -0.023513 0.468352 0.000415 12 C -0.086020 -0.000293 -0.032949 -0.000077 0.000415 5.281935 13 C -0.032949 0.000473 0.080980 -0.016240 -0.009461 0.439459 14 H -0.000293 0.000042 0.000473 -0.000006 -0.000007 0.407743 15 H -0.000077 -0.000006 -0.016240 -0.001569 0.000225 -0.054308 16 H 0.000415 -0.000007 -0.009461 0.000225 -0.000080 -0.044216 13 14 15 16 1 C -0.105842 -0.043443 0.000905 0.003246 2 H 0.003245 -0.002365 -0.000029 -0.000059 3 H 0.000911 0.002373 0.001746 -0.000029 4 C -0.020009 0.000474 0.000332 0.000120 5 H 0.000120 -0.000007 -0.000004 -0.000001 6 H 0.000333 -0.000006 -0.000069 -0.000004 7 C -0.032949 -0.000293 -0.000077 0.000415 8 H 0.000473 0.000042 -0.000006 -0.000007 9 C 0.080980 0.000473 -0.016240 -0.009461 10 H -0.016240 -0.000006 -0.001569 0.000225 11 H -0.009461 -0.000007 0.000225 -0.000080 12 C 0.439459 0.407743 -0.054308 -0.044216 13 C 5.341865 -0.043457 0.395195 0.392461 14 H -0.043457 0.469697 0.002373 -0.002370 15 H 0.395195 0.002373 0.477459 -0.023513 16 H 0.392461 -0.002370 -0.023513 0.468352 Mulliken charges: 1 1 C -0.427218 2 H 0.214969 3 H 0.217641 4 C -0.427218 5 H 0.214969 6 H 0.217641 7 C -0.219582 8 H 0.208777 9 C -0.427086 10 H 0.217580 11 H 0.214918 12 C -0.219582 13 C -0.427086 14 H 0.208777 15 H 0.217580 16 H 0.214918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005393 4 C 0.005393 7 C -0.010805 9 C 0.005412 12 C -0.010805 13 C 0.005412 APT charges: 1 1 C 0.064354 2 H 0.004903 3 H 0.003662 4 C 0.064354 5 H 0.004903 6 H 0.003662 7 C -0.168776 8 H 0.022910 9 C 0.064333 10 H 0.003677 11 H 0.004937 12 C -0.168776 13 C 0.064333 14 H 0.022910 15 H 0.003677 16 H 0.004937 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072919 4 C 0.072919 7 C -0.145866 9 C 0.072947 12 C -0.145866 13 C 0.072947 Electronic spatial extent (au): = 587.8147 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1585 Y= -0.0005 Z= 0.0000 Tot= 0.1585 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1434 YY= -35.7135 ZZ= -44.8231 XY= 0.0014 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7499 YY= 3.1799 ZZ= -5.9297 XY= 0.0014 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.4112 YYY= 0.0002 ZZZ= 0.0000 XYY= -1.4180 XXY= 0.0002 XXZ= 0.0000 XZZ= -2.2465 YZZ= 0.0044 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -89.1466 YYYY= -307.7295 ZZZZ= -435.2205 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0071 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.2351 XXZZ= -76.0055 YYZZ= -116.4748 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0008 N-N= 2.288289488529D+02 E-N=-9.960033666970D+02 KE= 2.312134961893D+02 Symmetry A' KE= 1.154367378993D+02 Symmetry A" KE= 1.157767582900D+02 Exact polarizability: 50.335 0.010 74.244 0.000 0.000 63.756 Approx polarizability: 47.595 0.014 74.165 0.000 0.000 59.558 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -839.8435 -2.4652 -0.0024 -0.0009 0.0032 1.2319 Low frequencies --- 3.0470 155.3038 381.9015 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.3273235 1.1560985 6.2399809 Diagonal vibrational hyperpolarizability: -0.5289907 -0.1185751 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A' A" A' Frequencies -- -839.8435 155.3038 381.9015 Red. masses -- 8.4556 2.2250 5.3937 Frc consts -- 3.5139 0.0316 0.4635 IR Inten -- 1.6111 0.0000 0.0611 Raman Activ -- 27.0252 0.1947 42.2264 Depolar (P) -- 0.7500 0.7500 0.1869 Depolar (U) -- 0.8571 0.8571 0.3150 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.40 0.16 0.04 -0.01 0.00 0.01 -0.29 2 1 -0.03 -0.01 0.02 0.33 -0.04 0.05 -0.01 0.02 -0.28 3 1 -0.03 0.06 -0.27 0.17 0.22 -0.12 0.00 0.00 -0.08 4 6 -0.03 0.06 -0.40 -0.16 -0.04 -0.01 0.00 0.01 0.29 5 1 -0.03 -0.01 -0.02 -0.33 0.04 0.05 -0.01 0.02 0.28 6 1 -0.03 0.06 0.27 -0.17 -0.22 -0.12 0.00 0.00 0.08 7 6 0.00 -0.12 0.00 0.00 0.04 0.00 0.00 0.00 0.19 8 1 0.00 -0.05 0.00 0.00 0.19 0.00 -0.03 0.00 0.36 9 6 0.03 0.06 0.40 0.16 -0.04 0.01 0.00 -0.01 0.29 10 1 0.03 0.06 -0.27 0.17 -0.22 0.12 0.00 0.00 0.08 11 1 0.03 -0.01 0.02 0.33 0.04 -0.05 -0.01 -0.02 0.28 12 6 0.00 -0.12 0.00 0.00 -0.04 0.00 0.00 0.00 -0.19 13 6 0.03 0.06 -0.40 -0.16 0.04 0.01 0.00 -0.01 -0.29 14 1 0.00 -0.05 0.00 0.00 -0.19 0.00 -0.03 0.00 -0.36 15 1 0.03 0.06 0.27 -0.17 0.22 0.12 0.00 0.00 -0.08 16 1 0.03 -0.01 -0.02 -0.33 -0.04 -0.05 -0.01 -0.02 -0.28 4 5 6 A" A" A' Frequencies -- 395.1678 441.7963 459.2331 Red. masses -- 4.5459 2.1411 2.1544 Frc consts -- 0.4183 0.2462 0.2677 IR Inten -- 0.0002 12.1536 0.0035 Raman Activ -- 21.0949 18.2268 1.8052 Depolar (P) -- 0.7500 0.7500 0.1153 Depolar (U) -- 0.8571 0.8571 0.2068 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.16 0.21 -0.09 0.00 -0.08 0.05 0.05 0.07 2 1 0.04 -0.16 0.23 -0.09 0.00 -0.04 0.14 -0.02 -0.03 3 1 0.04 -0.16 0.22 -0.09 -0.06 -0.24 0.06 0.20 0.18 4 6 -0.04 0.16 0.21 0.09 0.00 -0.08 0.05 0.05 -0.07 5 1 -0.04 0.16 0.23 0.09 0.00 -0.04 0.14 -0.02 0.03 6 1 -0.04 0.16 0.22 0.09 0.06 -0.24 0.06 0.20 -0.18 7 6 0.00 0.14 0.00 -0.01 0.00 0.15 -0.12 0.00 0.14 8 1 0.00 0.17 0.00 -0.07 0.00 0.54 -0.17 0.00 0.47 9 6 0.04 0.16 -0.21 0.09 0.00 -0.08 0.05 -0.05 -0.07 10 1 0.04 0.17 -0.22 0.09 -0.06 -0.24 0.06 -0.20 -0.18 11 1 0.04 0.16 -0.23 0.09 0.00 -0.04 0.14 0.02 0.03 12 6 0.00 -0.14 0.00 0.01 0.00 0.15 -0.12 0.00 -0.14 13 6 -0.04 -0.16 -0.21 -0.09 0.00 -0.08 0.05 -0.05 0.07 14 1 0.00 -0.17 0.00 0.07 0.00 0.54 -0.17 0.00 -0.47 15 1 -0.04 -0.17 -0.22 -0.09 0.06 -0.24 0.06 -0.20 0.18 16 1 -0.04 -0.16 -0.23 -0.09 0.00 -0.04 0.14 0.02 -0.03 7 8 9 A" A' A' Frequencies -- 459.8536 494.1986 858.4532 Red. masses -- 1.7179 1.8138 1.4368 Frc consts -- 0.2140 0.2610 0.6239 IR Inten -- 2.8163 0.0414 0.1263 Raman Activ -- 0.6187 8.1879 5.1402 Depolar (P) -- 0.7500 0.1985 0.7305 Depolar (U) -- 0.8571 0.3313 0.8443 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 -0.01 0.02 0.09 -0.05 0.01 0.04 0.00 2 1 0.28 -0.04 0.03 0.25 -0.03 0.01 -0.12 0.03 -0.38 3 1 0.05 0.36 -0.09 0.04 0.32 -0.12 0.00 -0.08 0.21 4 6 -0.03 -0.09 -0.01 0.02 0.09 0.05 0.01 0.04 0.00 5 1 -0.28 0.04 0.03 0.25 -0.03 -0.01 -0.12 0.03 0.38 6 1 -0.05 -0.36 -0.09 0.04 0.32 0.12 0.00 -0.08 -0.21 7 6 0.12 0.00 0.03 -0.08 0.00 -0.10 0.00 0.00 -0.13 8 1 0.10 0.00 0.13 -0.04 0.00 -0.31 -0.07 0.00 0.23 9 6 -0.03 0.09 -0.01 0.02 -0.09 0.05 0.01 -0.03 0.00 10 1 -0.05 0.36 -0.09 0.04 -0.32 0.12 0.01 0.08 -0.22 11 1 -0.28 -0.04 0.03 0.25 0.03 -0.01 -0.13 -0.03 0.38 12 6 -0.12 0.00 0.03 -0.08 0.00 0.10 0.00 0.00 0.13 13 6 0.03 -0.09 -0.01 0.02 -0.09 -0.05 0.01 -0.03 0.00 14 1 -0.10 0.00 0.13 -0.04 0.00 0.31 -0.07 0.00 -0.23 15 1 0.05 -0.36 -0.09 0.04 -0.32 -0.12 0.01 0.08 0.22 16 1 0.28 0.04 0.03 0.25 0.03 0.01 -0.13 -0.03 -0.38 10 11 12 A' A" A' Frequencies -- 865.3663 872.0746 885.9676 Red. masses -- 1.2602 1.4576 1.0880 Frc consts -- 0.5560 0.6531 0.5032 IR Inten -- 15.8460 71.6761 7.4317 Raman Activ -- 1.1354 6.2488 0.6281 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.04 0.02 0.03 -0.03 -0.03 -0.02 -0.01 2 1 -0.04 0.06 0.29 -0.04 -0.01 -0.38 0.20 -0.07 0.37 3 1 0.03 -0.12 0.37 0.02 -0.02 0.12 -0.02 0.18 -0.18 4 6 0.03 -0.03 -0.04 -0.02 -0.03 -0.03 -0.03 -0.02 0.01 5 1 -0.04 0.06 -0.29 0.04 0.01 -0.38 0.20 -0.07 -0.37 6 1 0.03 -0.12 -0.37 -0.02 0.02 0.12 -0.02 0.18 0.18 7 6 0.00 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 8 1 0.00 0.06 0.00 0.09 0.00 -0.39 0.00 0.09 0.00 9 6 -0.03 -0.03 0.04 -0.02 0.03 -0.03 0.03 -0.02 -0.01 10 1 -0.03 -0.12 0.37 -0.02 -0.02 0.12 0.01 0.18 -0.18 11 1 0.04 0.06 0.29 0.04 -0.01 -0.38 -0.20 -0.07 0.37 12 6 0.00 0.06 0.00 0.00 0.00 0.13 0.00 0.01 0.00 13 6 -0.03 -0.03 -0.04 0.02 -0.03 -0.03 0.03 -0.02 0.01 14 1 0.00 0.06 0.00 -0.09 0.00 -0.39 0.00 0.09 0.00 15 1 -0.03 -0.12 -0.37 0.02 0.02 0.12 0.01 0.18 0.18 16 1 0.04 0.06 -0.29 -0.04 0.01 -0.38 -0.20 -0.07 -0.37 13 14 15 A" A" A' Frequencies -- 981.1211 1085.1203 1105.8605 Red. masses -- 1.2293 1.0424 1.8275 Frc consts -- 0.6972 0.7232 1.3168 IR Inten -- 0.0002 0.0002 2.6549 Raman Activ -- 0.7816 3.8277 7.1192 Depolar (P) -- 0.7500 0.7500 0.0491 Depolar (U) -- 0.8571 0.8571 0.0936 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 -0.02 -0.01 0.01 -0.01 -0.11 -0.04 2 1 -0.19 0.11 -0.27 0.15 -0.15 -0.25 0.23 -0.20 0.18 3 1 0.04 -0.20 0.27 -0.01 0.26 0.24 0.01 0.07 0.09 4 6 -0.07 -0.03 0.00 0.02 0.01 0.01 -0.01 -0.11 0.04 5 1 0.19 -0.11 -0.27 -0.15 0.15 -0.25 0.23 -0.20 -0.18 6 1 -0.04 0.20 0.27 0.01 -0.26 0.24 0.01 0.07 -0.09 7 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.02 0.00 -0.11 8 1 0.00 0.14 0.00 0.00 -0.19 0.00 -0.11 0.00 0.41 9 6 0.07 -0.03 0.00 -0.02 0.01 -0.01 -0.01 0.11 0.04 10 1 0.04 0.20 -0.27 -0.01 -0.26 -0.24 0.01 -0.07 -0.09 11 1 -0.19 -0.11 0.27 0.14 0.15 0.25 0.23 0.20 -0.18 12 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 0.00 0.11 13 6 -0.07 0.03 0.00 0.02 -0.01 -0.01 -0.01 0.11 -0.04 14 1 0.00 -0.14 0.00 0.00 0.19 0.00 -0.11 0.00 -0.41 15 1 -0.04 -0.20 -0.27 0.01 0.26 -0.24 0.01 -0.07 0.09 16 1 0.19 0.11 0.27 -0.14 -0.15 0.25 0.23 0.20 0.18 16 17 18 A' A" A' Frequencies -- 1119.1673 1131.1301 1160.6370 Red. masses -- 1.0767 1.9126 1.2590 Frc consts -- 0.7946 1.4418 0.9993 IR Inten -- 0.2046 26.5246 0.1527 Raman Activ -- 0.0001 0.1126 19.3206 Depolar (P) -- 0.3755 0.7500 0.3192 Depolar (U) -- 0.5460 0.8571 0.4839 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.01 0.01 0.14 -0.01 0.00 0.06 -0.03 2 1 0.15 -0.17 -0.19 -0.27 0.32 0.05 -0.10 0.20 0.36 3 1 -0.01 0.25 0.25 -0.01 -0.08 0.17 -0.01 -0.03 0.24 4 6 -0.03 -0.02 -0.01 -0.01 -0.14 -0.01 0.00 0.06 0.03 5 1 0.15 -0.17 0.19 0.27 -0.32 0.05 -0.10 0.20 -0.36 6 1 -0.01 0.25 -0.25 0.01 0.08 0.17 -0.01 -0.03 -0.24 7 6 0.00 0.00 0.00 -0.03 0.00 -0.03 0.02 0.00 -0.03 8 1 0.00 0.26 0.00 -0.07 0.00 0.18 0.00 0.00 0.13 9 6 0.03 -0.02 0.01 -0.01 0.14 -0.01 0.00 -0.06 0.03 10 1 0.01 0.25 0.25 0.01 -0.08 0.17 -0.01 0.03 -0.24 11 1 -0.15 -0.17 -0.19 0.27 0.32 0.05 -0.10 -0.20 -0.36 12 6 0.00 0.00 0.00 0.03 0.00 -0.03 0.02 0.00 0.03 13 6 0.03 -0.02 -0.01 0.01 -0.14 -0.01 0.00 -0.06 -0.03 14 1 0.00 0.26 0.00 0.07 0.00 0.18 0.00 0.00 -0.13 15 1 0.01 0.25 -0.25 -0.01 0.08 0.17 -0.01 0.03 0.24 16 1 -0.15 -0.17 0.19 -0.27 -0.32 0.05 -0.10 -0.20 0.36 19 20 21 A" A' A" Frequencies -- 1162.5484 1188.2082 1198.0859 Red. masses -- 1.2211 1.2192 1.2364 Frc consts -- 0.9724 1.0142 1.0457 IR Inten -- 31.4947 0.0000 0.0011 Raman Activ -- 2.9759 5.4377 6.9421 Depolar (P) -- 0.7500 0.1513 0.7500 Depolar (U) -- 0.8571 0.2629 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.03 -0.02 0.04 0.02 0.00 -0.01 -0.07 2 1 0.02 0.07 0.35 -0.02 0.06 0.03 0.04 0.05 0.33 3 1 -0.03 0.02 -0.09 -0.03 0.02 -0.38 0.00 0.02 0.36 4 6 0.03 -0.02 -0.03 -0.02 0.04 -0.02 0.00 0.01 -0.07 5 1 -0.02 -0.07 0.35 -0.02 0.06 -0.03 -0.04 -0.05 0.33 6 1 0.03 -0.02 -0.09 -0.03 0.02 0.38 0.00 -0.02 0.36 7 6 -0.04 0.00 0.06 0.05 0.00 -0.03 0.00 0.01 0.00 8 1 0.05 0.00 -0.46 -0.03 0.00 0.44 0.00 0.02 0.00 9 6 0.03 0.02 -0.03 -0.02 -0.04 -0.02 0.00 0.01 0.07 10 1 0.03 0.02 -0.09 -0.03 -0.02 0.38 0.00 -0.02 -0.37 11 1 -0.02 0.07 0.35 -0.02 -0.06 -0.03 0.04 -0.05 -0.33 12 6 0.04 0.00 0.06 0.05 0.00 0.03 0.00 -0.01 0.00 13 6 -0.03 -0.02 -0.03 -0.02 -0.04 0.02 0.00 -0.01 0.07 14 1 -0.05 0.00 -0.46 -0.03 0.00 -0.44 0.00 -0.02 0.00 15 1 -0.03 -0.02 -0.09 -0.03 -0.02 -0.38 0.00 0.02 -0.37 16 1 0.02 -0.07 0.35 -0.02 -0.06 0.03 -0.04 0.05 -0.33 22 23 24 A" A' A" Frequencies -- 1218.3941 1396.4824 1403.1485 Red. masses -- 1.2707 1.4488 2.0935 Frc consts -- 1.1114 1.6647 2.4285 IR Inten -- 20.3559 3.5265 2.1100 Raman Activ -- 3.2387 7.0413 2.6075 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.07 0.05 -0.05 0.02 0.09 -0.02 -0.03 2 1 -0.10 0.05 -0.14 0.06 -0.08 -0.11 -0.04 0.07 0.15 3 1 -0.01 -0.06 -0.45 0.05 -0.20 -0.23 0.07 -0.41 -0.06 4 6 0.00 -0.03 0.07 0.05 -0.05 -0.02 -0.09 0.02 -0.03 5 1 0.10 -0.05 -0.14 0.06 -0.08 0.11 0.04 -0.07 0.15 6 1 0.01 0.06 -0.45 0.05 -0.20 0.23 -0.07 0.41 -0.06 7 6 0.00 0.00 -0.02 0.00 0.10 0.00 0.17 0.00 0.04 8 1 0.02 0.00 -0.15 0.00 0.50 0.00 0.18 0.00 0.04 9 6 0.00 0.03 0.07 -0.05 -0.05 0.02 -0.09 -0.02 -0.03 10 1 0.01 -0.06 -0.45 -0.05 -0.19 -0.23 -0.07 -0.41 -0.06 11 1 0.09 0.05 -0.13 -0.06 -0.08 -0.11 0.04 0.07 0.15 12 6 0.00 0.00 -0.02 0.00 0.10 0.00 -0.17 0.00 0.04 13 6 0.00 -0.03 0.07 -0.05 -0.05 -0.02 0.09 0.02 -0.03 14 1 -0.02 0.00 -0.15 0.00 0.50 0.00 -0.18 0.00 0.04 15 1 -0.01 0.06 -0.45 -0.05 -0.19 0.23 0.07 0.41 -0.06 16 1 -0.09 -0.05 -0.13 -0.06 -0.08 0.11 -0.04 -0.07 0.15 25 26 27 A' A" A' Frequencies -- 1417.6737 1423.5385 1583.0000 Red. masses -- 1.8765 1.3468 1.3355 Frc consts -- 2.2221 1.6080 1.9718 IR Inten -- 0.1057 0.0000 10.4196 Raman Activ -- 9.9484 8.8972 0.0174 Depolar (P) -- 0.0501 0.7500 0.7468 Depolar (U) -- 0.0953 0.8571 0.8550 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 -0.01 -0.05 0.04 0.02 -0.03 -0.01 0.02 2 1 -0.06 0.08 0.10 -0.06 0.05 -0.01 0.24 -0.19 -0.08 3 1 0.06 -0.39 -0.20 -0.05 0.19 0.02 -0.03 -0.15 0.01 4 6 0.08 -0.01 0.01 0.05 -0.04 0.02 -0.03 -0.01 -0.02 5 1 -0.06 0.08 -0.10 0.06 -0.05 -0.01 0.24 -0.19 0.08 6 1 0.06 -0.39 0.20 0.05 -0.19 0.02 -0.03 -0.15 -0.01 7 6 -0.15 0.00 -0.03 0.00 0.07 0.00 0.00 0.11 0.00 8 1 -0.17 0.00 -0.02 0.00 0.62 0.00 0.00 -0.49 0.00 9 6 0.08 0.01 0.01 -0.06 -0.04 -0.02 0.03 -0.01 0.02 10 1 0.06 0.39 0.20 -0.05 -0.20 -0.03 0.03 -0.15 0.01 11 1 -0.06 -0.08 -0.10 -0.06 -0.05 0.01 -0.24 -0.19 -0.08 12 6 -0.15 0.00 0.03 0.00 -0.07 0.00 0.00 0.11 0.00 13 6 0.08 0.01 -0.01 0.06 0.04 -0.02 0.03 -0.01 -0.02 14 1 -0.17 0.00 0.02 0.00 -0.62 0.00 0.00 -0.49 0.00 15 1 0.06 0.39 -0.20 0.05 0.20 -0.03 0.03 -0.15 -0.01 16 1 -0.06 -0.08 0.10 0.06 0.05 0.01 -0.24 -0.19 0.08 28 29 30 A" A" A' Frequencies -- 1599.7834 1671.5385 1687.0709 Red. masses -- 1.1984 1.2691 1.4158 Frc consts -- 1.8071 2.0892 2.3743 IR Inten -- 0.0000 0.5746 2.5623 Raman Activ -- 9.3606 3.5390 19.6189 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.04 -0.06 -0.01 0.04 -0.09 0.01 2 1 0.30 -0.19 -0.03 -0.33 0.16 0.03 -0.41 0.15 -0.04 3 1 -0.04 -0.26 0.05 0.06 0.32 -0.04 0.08 0.46 -0.11 4 6 0.03 -0.01 0.00 -0.04 0.06 -0.01 0.04 -0.09 -0.01 5 1 -0.30 0.19 -0.03 0.33 -0.16 0.03 -0.41 0.15 0.04 6 1 0.04 0.26 0.05 -0.06 -0.32 -0.04 0.08 0.46 0.11 7 6 0.00 -0.08 0.00 0.03 0.00 0.02 -0.01 0.08 -0.01 8 1 0.00 0.29 0.00 0.04 0.00 0.00 -0.02 -0.20 0.00 9 6 -0.03 -0.01 0.00 -0.04 -0.06 -0.01 0.00 -0.03 0.02 10 1 -0.04 0.26 -0.05 -0.06 0.32 -0.04 -0.01 0.09 -0.04 11 1 0.30 0.19 0.03 0.33 0.16 0.03 0.03 -0.03 -0.06 12 6 0.00 0.08 0.00 -0.03 0.00 0.02 -0.01 0.08 0.01 13 6 0.03 0.01 0.00 0.04 0.06 -0.01 0.00 -0.03 -0.02 14 1 0.00 -0.29 0.00 -0.04 0.00 0.00 -0.02 -0.20 0.00 15 1 0.04 -0.26 -0.05 0.06 -0.32 -0.04 -0.01 0.09 0.04 16 1 -0.30 -0.19 0.03 -0.33 -0.16 0.03 0.03 -0.03 0.06 31 32 33 A' A" A" Frequencies -- 1687.3228 1747.6333 3302.0251 Red. masses -- 1.3091 2.8539 1.0710 Frc consts -- 2.1960 5.1356 6.8804 IR Inten -- 5.9713 0.0000 0.4175 Raman Activ -- 14.3483 22.3110 20.6860 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.01 0.03 -0.12 -0.02 0.00 -0.02 0.00 2 1 -0.15 0.10 0.04 -0.20 0.00 -0.01 0.12 0.20 -0.04 3 1 0.03 0.10 -0.01 0.07 0.30 -0.01 -0.17 0.01 0.00 4 6 0.02 -0.01 0.01 -0.03 0.12 -0.02 0.00 0.02 0.00 5 1 -0.15 0.10 -0.04 0.20 0.00 -0.01 -0.12 -0.20 -0.04 6 1 0.03 0.10 0.01 -0.07 -0.30 -0.01 0.17 -0.01 0.00 7 6 -0.02 -0.05 -0.01 0.00 -0.22 0.00 -0.04 0.00 -0.01 8 1 -0.03 0.12 0.00 0.00 0.38 0.00 0.54 0.00 0.09 9 6 0.04 0.09 0.00 0.03 0.12 0.02 -0.01 -0.02 0.00 10 1 0.08 -0.45 0.10 0.08 -0.30 0.02 0.21 0.01 0.00 11 1 -0.42 -0.17 0.02 -0.20 0.00 0.01 -0.14 0.23 -0.05 12 6 -0.02 -0.05 0.01 0.00 0.22 0.00 0.04 0.00 -0.01 13 6 0.04 0.09 0.00 -0.03 -0.12 0.02 0.01 0.02 0.00 14 1 -0.03 0.12 0.00 0.00 -0.38 0.00 -0.54 0.00 0.09 15 1 0.08 -0.45 -0.10 -0.08 0.30 0.02 -0.21 -0.01 0.00 16 1 -0.42 -0.17 -0.02 0.20 0.00 0.01 0.14 -0.23 -0.05 34 35 36 A" A' A" Frequencies -- 3302.9183 3307.3047 3309.0053 Red. masses -- 1.0590 1.0816 1.0753 Frc consts -- 6.8068 6.9705 6.9367 IR Inten -- 0.0066 27.4170 31.0703 Raman Activ -- 26.9512 77.7608 2.1146 Depolar (P) -- 0.7500 0.7004 0.7500 Depolar (U) -- 0.8571 0.8238 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.00 0.00 0.01 0.00 0.02 -0.02 0.00 2 1 0.16 0.27 -0.06 -0.09 -0.15 0.03 0.10 0.17 -0.03 3 1 -0.40 0.02 0.00 0.06 0.00 0.00 -0.35 0.02 0.00 4 6 -0.02 0.03 0.00 0.00 0.01 0.00 -0.02 0.02 0.00 5 1 -0.16 -0.27 -0.06 -0.09 -0.15 -0.03 -0.10 -0.17 -0.03 6 1 0.40 -0.02 0.00 0.06 0.00 0.00 0.35 -0.02 0.00 7 6 0.00 0.00 0.00 -0.05 0.00 -0.01 0.04 0.00 0.01 8 1 0.03 0.00 0.01 0.64 0.00 0.11 -0.41 0.00 -0.07 9 6 0.02 0.03 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.00 10 1 -0.39 -0.02 0.00 0.06 0.00 0.00 0.35 0.02 0.00 11 1 0.15 -0.25 0.05 -0.09 0.15 -0.03 -0.10 0.17 -0.03 12 6 0.00 0.00 0.00 -0.05 0.00 0.01 -0.04 0.00 0.01 13 6 -0.02 -0.03 0.00 0.00 -0.01 0.00 0.02 0.02 0.00 14 1 -0.03 0.00 0.01 0.64 0.00 -0.11 0.41 0.00 -0.07 15 1 0.39 0.02 0.00 0.06 0.00 0.00 -0.35 -0.02 0.00 16 1 -0.15 0.25 0.05 -0.09 0.15 0.03 0.10 -0.17 -0.03 37 38 39 A' A' A" Frequencies -- 3317.5360 3324.6713 3379.7565 Red. masses -- 1.0557 1.0644 1.1150 Frc consts -- 6.8458 6.9318 7.5043 IR Inten -- 30.9227 1.1246 0.0019 Raman Activ -- 0.3219 361.7623 23.5169 Depolar (P) -- 0.6018 0.0785 0.7500 Depolar (U) -- 0.7514 0.1455 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.01 -0.02 0.03 0.00 -0.04 -0.03 0.01 2 1 0.17 0.29 -0.06 -0.16 -0.27 0.06 0.18 0.33 -0.07 3 1 -0.36 0.02 0.00 0.36 -0.02 0.00 0.29 -0.02 0.00 4 6 0.02 -0.03 -0.01 -0.02 0.03 0.00 0.04 0.03 0.01 5 1 0.17 0.29 0.06 -0.16 -0.27 -0.06 -0.18 -0.33 -0.07 6 1 -0.36 0.02 0.00 0.36 -0.02 0.00 -0.29 0.02 0.00 7 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.22 0.00 -0.04 0.00 0.00 0.00 9 6 -0.02 -0.03 0.01 -0.02 -0.03 0.00 -0.04 0.03 -0.01 10 1 0.37 0.02 0.00 0.35 0.02 0.00 0.31 0.03 0.00 11 1 -0.17 0.29 -0.06 -0.15 0.26 -0.05 0.19 -0.35 0.07 12 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 13 6 -0.02 -0.03 -0.01 -0.02 -0.03 0.00 0.04 -0.03 -0.01 14 1 0.00 0.00 0.00 -0.22 0.00 0.04 0.00 0.00 0.00 15 1 0.37 0.02 0.00 0.35 0.02 0.00 -0.31 -0.03 0.00 16 1 -0.17 0.29 0.06 -0.15 0.26 0.05 -0.19 0.35 0.07 40 41 42 A" A' A' Frequencies -- 3383.8675 3396.7943 3403.6297 Red. masses -- 1.1148 1.1140 1.1139 Frc consts -- 7.5210 7.5729 7.6028 IR Inten -- 1.5738 12.5678 40.1137 Raman Activ -- 36.0375 91.9934 97.8126 Depolar (P) -- 0.7500 0.7499 0.6039 Depolar (U) -- 0.8571 0.8571 0.7530 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.01 -0.04 -0.02 0.01 0.04 0.02 0.00 2 1 -0.19 -0.34 0.07 0.17 0.31 -0.07 -0.17 -0.31 0.07 3 1 -0.31 0.03 0.00 0.33 -0.03 0.00 -0.35 0.03 0.00 4 6 -0.04 -0.03 -0.01 -0.04 -0.02 -0.01 0.04 0.02 0.00 5 1 0.19 0.34 0.07 0.17 0.31 0.07 -0.17 -0.31 -0.07 6 1 0.31 -0.03 0.00 0.33 -0.03 0.00 -0.35 0.03 0.00 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 1 0.15 0.00 0.03 0.00 0.00 0.00 -0.13 0.00 -0.02 9 6 -0.04 0.03 0.00 0.04 -0.02 0.01 0.04 -0.02 0.00 10 1 0.29 0.03 0.00 -0.35 -0.03 0.00 -0.33 -0.03 0.00 11 1 0.18 -0.32 0.07 -0.18 0.32 -0.07 -0.16 0.29 -0.06 12 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 13 6 0.04 -0.03 0.00 0.04 -0.02 -0.01 0.04 -0.02 0.00 14 1 -0.15 0.00 0.03 0.00 0.00 0.00 -0.13 0.00 0.02 15 1 -0.29 -0.03 0.00 -0.35 -0.03 0.00 -0.33 -0.03 0.00 16 1 -0.18 0.32 0.07 -0.18 0.32 0.07 -0.16 0.29 0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 397.95063 480.20421 758.25779 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21765 0.18037 0.11423 Rotational constants (GHZ): 4.53509 3.75828 2.38012 1 imaginary frequencies ignored. Zero-point vibrational energy 398741.0 (Joules/Mol) 95.30139 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 223.45 549.47 568.56 635.65 660.73 (Kelvin) 661.63 711.04 1235.12 1245.07 1254.72 1274.71 1411.61 1561.24 1591.08 1610.23 1627.44 1669.90 1672.65 1709.56 1723.78 1753.00 2009.22 2018.82 2039.71 2048.15 2277.58 2301.73 2404.97 2427.32 2427.68 2514.45 4750.87 4752.16 4758.47 4760.91 4773.19 4783.45 4862.71 4868.62 4887.22 4897.06 Zero-point correction= 0.151872 (Hartree/Particle) Thermal correction to Energy= 0.157502 Thermal correction to Enthalpy= 0.158446 Thermal correction to Gibbs Free Energy= 0.123027 Sum of electronic and zero-point Energies= -231.450930 Sum of electronic and thermal Energies= -231.445301 Sum of electronic and thermal Enthalpies= -231.444357 Sum of electronic and thermal Free Energies= -231.479776 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.834 21.562 74.545 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 97.056 15.600 8.942 Vibration 1 0.620 1.897 2.606 Vibration 2 0.751 1.509 1.032 Vibration 3 0.762 1.480 0.981 Vibration 4 0.802 1.379 0.821 Vibration 5 0.817 1.340 0.768 Vibration 6 0.818 1.339 0.767 Vibration 7 0.850 1.263 0.673 Q Log10(Q) Ln(Q) Total Bot 0.258025D-56 -56.588338 -130.299463 Total V=0 0.185345D+14 13.267980 30.550653 Vib (Bot) 0.647862D-69 -69.188518 -159.312449 Vib (Bot) 1 0.130360D+01 0.115143 0.265127 Vib (Bot) 2 0.472805D+00 -0.325318 -0.749073 Vib (Bot) 3 0.452629D+00 -0.344257 -0.792682 Vib (Bot) 4 0.390731D+00 -0.408122 -0.939735 Vib (Bot) 5 0.370609D+00 -0.431084 -0.992608 Vib (Bot) 6 0.369919D+00 -0.431893 -0.994471 Vib (Bot) 7 0.334273D+00 -0.475898 -1.095796 Vib (V=0) 0.465372D+01 0.667800 1.537667 Vib (V=0) 1 0.189620D+01 0.277883 0.639850 Vib (V=0) 2 0.118815D+01 0.074870 0.172394 Vib (V=0) 3 0.117444D+01 0.069832 0.160794 Vib (V=0) 4 0.113456D+01 0.054829 0.126248 Vib (V=0) 5 0.112238D+01 0.050138 0.115447 Vib (V=0) 6 0.112196D+01 0.049979 0.115081 Vib (V=0) 7 0.110145D+01 0.041964 0.096625 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136264D+06 5.134382 11.822352 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099623 -0.000061898 0.000081526 2 1 0.000034326 0.000020089 -0.000006495 3 1 0.000011417 0.000005837 -0.000030450 4 6 0.000101827 0.000002291 -0.000100143 5 1 -0.000014331 0.000004585 0.000037385 6 1 -0.000031133 -0.000007721 0.000007922 7 6 -0.000029328 0.000036454 0.000019205 8 1 -0.000002212 -0.000008046 -0.000008933 9 6 -0.000070264 0.000021910 0.000050349 10 1 0.000023996 -0.000021729 -0.000027221 11 1 0.000037001 -0.000022788 0.000007407 12 6 0.000007262 0.000048113 -0.000013793 13 6 0.000043260 0.000058083 -0.000052028 14 1 -0.000005638 -0.000009138 -0.000005843 15 1 -0.000019477 -0.000035581 0.000011983 16 1 0.000012914 -0.000030463 0.000029129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101827 RMS 0.000039534 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043654 RMS 0.000015447 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 --- -0.07801 0.00294 0.00917 0.01563 0.01654 Eigenvalues --- 0.01701 0.03079 0.03117 0.03761 0.03991 Eigenvalues --- 0.04921 0.04995 0.05484 0.05885 0.06443 Eigenvalues --- 0.06457 0.06621 0.06645 0.06912 0.07534 Eigenvalues --- 0.08519 0.08738 0.10150 0.13073 0.13194 Eigenvalues --- 0.14244 0.16299 0.22102 0.38563 0.38611 Eigenvalues --- 0.38963 0.39089 0.39276 0.39609 0.39768 Eigenvalues --- 0.39804 0.39882 0.40185 0.40265 0.48024 Eigenvalues --- 0.48506 0.57786 Eigenvectors required to have negative eigenvalues: R3 R12 R4 R7 R13 1 -0.55525 0.55519 0.15002 0.15002 -0.14987 R9 D20 D13 D41 D25 1 -0.14987 -0.11749 0.11749 0.11734 -0.11734 Angle between quadratic step and forces= 77.97 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028782 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 9.70D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02943 0.00000 0.00000 0.00002 0.00002 2.02944 R2 2.03000 0.00002 0.00000 0.00004 0.00004 2.03003 R3 4.04363 -0.00004 0.00000 0.00035 0.00035 4.04398 R4 2.61067 0.00002 0.00000 -0.00012 -0.00012 2.61055 R5 2.02943 0.00000 0.00000 0.00002 0.00002 2.02944 R6 2.03000 0.00002 0.00000 0.00004 0.00004 2.03003 R7 2.61067 0.00002 0.00000 -0.00012 -0.00012 2.61055 R8 2.03405 -0.00001 0.00000 -0.00001 -0.00001 2.03404 R9 2.61035 -0.00002 0.00000 0.00020 0.00020 2.61055 R10 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03003 R11 2.02946 -0.00001 0.00000 -0.00002 -0.00002 2.02944 R12 4.04538 0.00002 0.00000 -0.00140 -0.00140 4.04398 R13 2.61035 -0.00002 0.00000 0.00020 0.00020 2.61055 R14 2.03405 -0.00001 0.00000 -0.00001 -0.00001 2.03404 R15 2.03005 0.00000 0.00000 -0.00001 -0.00001 2.03003 R16 2.02946 -0.00001 0.00000 -0.00002 -0.00002 2.02944 A1 2.00160 0.00001 0.00000 0.00005 0.00005 2.00165 A2 1.76372 0.00003 0.00000 0.00034 0.00034 1.76406 A3 2.08840 -0.00003 0.00000 -0.00030 -0.00030 2.08810 A4 1.59510 0.00001 0.00000 0.00002 0.00002 1.59512 A5 2.07428 0.00000 0.00000 0.00011 0.00011 2.07439 A6 1.80446 0.00000 0.00000 -0.00004 -0.00004 1.80442 A7 1.76372 0.00003 0.00000 0.00034 0.00034 1.76406 A8 1.59510 0.00001 0.00000 0.00002 0.00002 1.59512 A9 1.80446 0.00000 0.00000 -0.00004 -0.00004 1.80442 A10 2.00160 0.00001 0.00000 0.00005 0.00005 2.00165 A11 2.08840 -0.00003 0.00000 -0.00030 -0.00030 2.08810 A12 2.07428 0.00000 0.00000 0.00011 0.00011 2.07439 A13 2.05005 -0.00002 0.00000 -0.00016 -0.00016 2.04989 A14 2.12365 0.00003 0.00000 0.00014 0.00014 2.12379 A15 2.04996 0.00000 0.00000 -0.00006 -0.00006 2.04989 A16 2.07456 0.00000 0.00000 -0.00017 -0.00017 2.07439 A17 2.08840 -0.00001 0.00000 -0.00030 -0.00030 2.08810 A18 1.80414 -0.00001 0.00000 0.00027 0.00027 1.80442 A19 2.00134 0.00002 0.00000 0.00032 0.00032 2.00165 A20 1.59505 -0.00002 0.00000 0.00007 0.00007 1.59512 A21 1.76407 0.00000 0.00000 -0.00001 -0.00001 1.76406 A22 2.12365 0.00003 0.00000 0.00014 0.00014 2.12379 A23 2.05005 -0.00002 0.00000 -0.00016 -0.00016 2.04989 A24 2.04996 0.00000 0.00000 -0.00006 -0.00006 2.04989 A25 1.80414 -0.00001 0.00000 0.00027 0.00027 1.80442 A26 1.59505 -0.00002 0.00000 0.00007 0.00007 1.59512 A27 1.76407 0.00000 0.00000 -0.00001 -0.00001 1.76406 A28 2.07456 0.00000 0.00000 -0.00017 -0.00017 2.07439 A29 2.08840 -0.00001 0.00000 -0.00030 -0.00030 2.08810 A30 2.00134 0.00002 0.00000 0.00032 0.00032 2.00165 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.01570 -0.00001 0.00000 -0.00009 -0.00009 -2.01580 D3 2.17091 -0.00002 0.00000 -0.00021 -0.00021 2.17070 D4 2.01570 0.00001 0.00000 0.00009 0.00009 2.01580 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -2.09658 0.00000 0.00000 -0.00011 -0.00011 -2.09669 D7 -2.17091 0.00002 0.00000 0.00021 0.00021 -2.17070 D8 2.09658 0.00000 0.00000 0.00011 0.00011 2.09669 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.07210 -0.00001 0.00000 0.00016 0.00016 -3.07194 D11 -0.30369 -0.00002 0.00000 -0.00010 -0.00010 -0.30379 D12 0.60056 0.00002 0.00000 0.00044 0.00044 0.60100 D13 -2.91422 0.00002 0.00000 0.00018 0.00018 -2.91404 D14 -1.13055 0.00001 0.00000 0.00040 0.00040 -1.13015 D15 1.63786 0.00000 0.00000 0.00015 0.00015 1.63801 D16 -1.63786 0.00000 0.00000 -0.00015 -0.00015 -1.63801 D17 1.13055 -0.00001 0.00000 -0.00040 -0.00040 1.13015 D18 0.30369 0.00002 0.00000 0.00010 0.00010 0.30379 D19 3.07210 0.00001 0.00000 -0.00016 -0.00016 3.07194 D20 2.91422 -0.00002 0.00000 -0.00018 -0.00018 2.91404 D21 -0.60056 -0.00002 0.00000 -0.00044 -0.00044 -0.60100 D22 0.60056 -0.00001 0.00000 0.00044 0.00044 0.60100 D23 -3.07215 0.00002 0.00000 0.00021 0.00021 -3.07194 D24 -1.13039 0.00001 0.00000 0.00024 0.00024 -1.13015 D25 -2.91420 -0.00002 0.00000 0.00016 0.00016 -2.91404 D26 -0.30372 0.00001 0.00000 -0.00006 -0.00006 -0.30379 D27 1.63804 0.00000 0.00000 -0.00003 -0.00003 1.63801 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 2.09680 -0.00001 0.00000 -0.00011 -0.00011 2.09669 D30 -2.17093 0.00001 0.00000 0.00023 0.00023 -2.17070 D31 -2.09680 0.00001 0.00000 0.00011 0.00011 -2.09669 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 2.01546 0.00002 0.00000 0.00034 0.00034 2.01580 D34 2.17093 -0.00001 0.00000 -0.00023 -0.00023 2.17070 D35 -2.01546 -0.00002 0.00000 -0.00034 -0.00034 -2.01580 D36 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D37 1.13039 -0.00001 0.00000 -0.00024 -0.00024 1.13015 D38 -0.60056 0.00001 0.00000 -0.00044 -0.00044 -0.60100 D39 3.07215 -0.00002 0.00000 -0.00021 -0.00021 3.07194 D40 -1.63804 0.00000 0.00000 0.00003 0.00003 -1.63801 D41 2.91420 0.00002 0.00000 -0.00016 -0.00016 2.91404 D42 0.30372 -0.00001 0.00000 0.00006 0.00006 0.30379 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000976 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-3.496121D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0739 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 2.1398 -DE/DX = 0.0 ! ! R4 R(1,12) 1.3815 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0739 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0742 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3815 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0764 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3813 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0743 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0739 -DE/DX = 0.0 ! ! R12 R(9,13) 2.1407 -DE/DX = 0.0 ! ! R13 R(12,13) 1.3813 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0764 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0743 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0739 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.6834 -DE/DX = 0.0 ! ! A2 A(2,1,4) 101.054 -DE/DX = 0.0 ! ! A3 A(2,1,12) 119.6566 -DE/DX = 0.0 ! ! A4 A(3,1,4) 91.3927 -DE/DX = 0.0 ! ! A5 A(3,1,12) 118.8473 -DE/DX = 0.0 ! ! A6 A(4,1,12) 103.3879 -DE/DX = 0.0 ! ! A7 A(1,4,5) 101.054 -DE/DX = 0.0 ! ! A8 A(1,4,6) 91.3927 -DE/DX = 0.0 ! ! A9 A(1,4,7) 103.3879 -DE/DX = 0.0 ! ! A10 A(5,4,6) 114.6834 -DE/DX = 0.0 ! ! A11 A(5,4,7) 119.6566 -DE/DX = 0.0 ! ! A12 A(6,4,7) 118.8473 -DE/DX = 0.0 ! ! A13 A(4,7,8) 117.4594 -DE/DX = 0.0 ! ! A14 A(4,7,9) 121.6761 -DE/DX = 0.0 ! ! A15 A(8,7,9) 117.4538 -DE/DX = 0.0 ! ! A16 A(7,9,10) 118.8634 -DE/DX = 0.0 ! ! A17 A(7,9,11) 119.6565 -DE/DX = 0.0 ! ! A18 A(7,9,13) 103.3698 -DE/DX = 0.0 ! ! A19 A(10,9,11) 114.6681 -DE/DX = 0.0 ! ! A20 A(10,9,13) 91.3896 -DE/DX = 0.0 ! ! A21 A(11,9,13) 101.074 -DE/DX = 0.0 ! ! A22 A(1,12,13) 121.6761 -DE/DX = 0.0 ! ! A23 A(1,12,14) 117.4594 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.4538 -DE/DX = 0.0 ! ! A25 A(9,13,12) 103.3698 -DE/DX = 0.0 ! ! A26 A(9,13,15) 91.3896 -DE/DX = 0.0 ! ! A27 A(9,13,16) 101.074 -DE/DX = 0.0 ! ! A28 A(12,13,15) 118.8634 -DE/DX = 0.0 ! ! A29 A(12,13,16) 119.6565 -DE/DX = 0.0 ! ! A30 A(15,13,16) 114.6681 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -115.4912 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 124.3838 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 115.4912 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 0.0 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -120.1249 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) -124.3838 -DE/DX = 0.0 ! ! D8 D(12,1,4,6) 120.1249 -DE/DX = 0.0 ! ! D9 D(12,1,4,7) 0.0 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) -176.0183 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) -17.4002 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) 34.4095 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) -166.9724 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) -64.7757 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) 93.8424 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -93.8424 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) 64.7757 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) 17.4002 -DE/DX = 0.0 ! ! D19 D(5,4,7,9) 176.0183 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 166.9724 -DE/DX = 0.0 ! ! D21 D(6,4,7,9) -34.4095 -DE/DX = 0.0 ! ! D22 D(4,7,9,10) 34.4095 -DE/DX = 0.0 ! ! D23 D(4,7,9,11) -176.0214 -DE/DX = 0.0 ! ! D24 D(4,7,9,13) -64.7666 -DE/DX = 0.0 ! ! D25 D(8,7,9,10) -166.9712 -DE/DX = 0.0 ! ! D26 D(8,7,9,11) -17.4021 -DE/DX = 0.0 ! ! D27 D(8,7,9,13) 93.8527 -DE/DX = 0.0 ! ! D28 D(7,9,13,12) 0.0 -DE/DX = 0.0 ! ! D29 D(7,9,13,15) 120.1378 -DE/DX = 0.0 ! ! D30 D(7,9,13,16) -124.385 -DE/DX = 0.0 ! ! D31 D(10,9,13,12) -120.1378 -DE/DX = 0.0 ! ! D32 D(10,9,13,15) 0.0 -DE/DX = 0.0 ! ! D33 D(10,9,13,16) 115.4772 -DE/DX = 0.0 ! ! D34 D(11,9,13,12) 124.385 -DE/DX = 0.0 ! ! D35 D(11,9,13,15) -115.4772 -DE/DX = 0.0 ! ! D36 D(11,9,13,16) 0.0 -DE/DX = 0.0 ! ! D37 D(1,12,13,9) 64.7666 -DE/DX = 0.0 ! ! D38 D(1,12,13,15) -34.4095 -DE/DX = 0.0 ! ! D39 D(1,12,13,16) 176.0214 -DE/DX = 0.0 ! ! D40 D(14,12,13,9) -93.8527 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) 166.9712 -DE/DX = 0.0 ! ! D42 D(14,12,13,16) 17.4021 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP62|Freq|RHF|3-21G|C6H10|DA1111|17-Mar-20 14|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq|| Title Card Required||0,1|C,0.8649609842,0.3836411701,-0.5324788773|H,1 .4504638464,-0.5165092519,-0.5172246881|H,0.1560342773,0.4440863057,-1 .3372996084|C,-0.6814059416,-0.1090858741,0.8620485328|H,-0.3935097847 ,-1.1040642893,1.1456870887|H,-1.428068132,-0.0606645946,0.0912579955| C,-0.6134085022,0.9127329345,1.7893151598|H,-0.013686739,0.746854186,2 .6676083732|C,-0.8955811875,2.221334408,1.4486689877|H,-1.655412428,2. 4136472881,0.7140301085|H,-0.7706746821,2.9991856659,2.1785347011|C,1. 3952888667,1.5527747647,-0.0221459448|C,0.6514549276,2.7142746796,0.05 35380967|H,2.2511076066,1.4684975457,0.6251967434|H,-0.0707223038,2.91 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3,-0.00000459,-0.00003738,0.00003113,0.00000772,-0.00000792,0.00002933 ,-0.00003645,-0.00001920,0.00000221,0.00000805,0.00000893,0.00007026,- 0.00002191,-0.00005035,-0.00002400,0.00002173,0.00002722,-0.00003700,0 .00002279,-0.00000741,-0.00000726,-0.00004811,0.00001379,-0.00004326,- 0.00005808,0.00005203,0.00000564,0.00000914,0.00000584,0.00001948,0.00 003558,-0.00001198,-0.00001291,0.00003046,-0.00002913|||@ THE 2ND LAW OF THERMODYNAMICS HAS THE SAME DEGREE OF TRUTH AS THE STATEMENT THAT IF YOU THROW A TUMBLERFULL OF WATER INTO THE SEA, YOU CANNOT GET THE SAME TUMBLERFULL OF WATER OUT AGAIN. - J.C. MAXWELL, LETTER TO LORD RAYLEIGH, DECEMBER 6,1870 Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 17 21:09:56 2014.